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 1xm7_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAMMYFISDT HFYHENIINL NPEVRFKGFE IVILTNLLKV LKPEDTLYHL DATA SEQUENCE GDFTWHFNDK NEYLRIWKAL PGRKILVMGN HDKDKESLKE YFDEIYDFYK DATA SEQUENCE IIEHKGKRIL LSHYPAKDPI TERYPDRQEM VREIYFKENC DLLIHGHVHW DATA SEQUENCE NREGXXCAcK DYRIEcINAN VEWNDYKPIS EREIDKLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.537 175.510 0.045 0.000 1.280 -1 N CA 0.000 53.074 53.050 0.040 0.000 0.885 -1 N CB 0.000 38.509 38.487 0.036 0.000 1.341 0 A N 0.997 123.843 122.820 0.044 0.000 2.573 0 A HA 0.211 4.531 4.320 -0.000 0.000 0.250 0 A C -0.212 177.391 177.584 0.031 0.000 1.049 0 A CA 1.049 53.113 52.037 0.045 0.000 0.767 0 A CB -0.599 18.428 19.000 0.045 0.000 0.965 0 A HN 0.458 nan 8.150 nan 0.000 0.514 1 M N 2.893 122.501 119.600 0.013 0.000 2.578 1 M HA 0.651 5.130 4.480 -0.000 0.000 0.321 1 M C -0.402 175.767 176.300 -0.220 0.000 1.182 1 M CA -0.132 55.095 55.300 -0.122 0.000 0.965 1 M CB 1.573 34.063 32.600 -0.184 0.000 1.694 1 M HN 0.703 nan 8.290 nan 0.000 0.461 2 M N 3.329 122.722 119.600 -0.344 0.000 2.268 2 M HA 0.418 4.898 4.480 -0.000 0.000 0.344 2 M C -1.747 174.146 176.300 -0.678 0.000 1.106 2 M CA -0.400 54.706 55.300 -0.323 0.000 1.010 2 M CB 1.338 33.872 32.600 -0.110 0.000 1.649 2 M HN 0.563 nan 8.290 nan 0.000 0.443 3 Y N 1.638 121.684 120.300 -0.424 0.000 2.524 3 Y HA 0.687 5.237 4.550 -0.000 0.000 0.344 3 Y C -0.949 174.531 175.900 -0.701 0.000 1.012 3 Y CA -0.667 57.227 58.100 -0.342 0.000 1.068 3 Y CB 1.791 40.191 38.460 -0.100 0.000 1.249 3 Y HN 0.447 nan 8.280 nan 0.000 0.468 4 F N 2.989 123.117 119.950 0.296 0.000 2.569 4 F HA 0.710 5.237 4.527 -0.000 0.000 0.312 4 F C -0.626 175.277 175.800 0.171 0.000 1.109 4 F CA -0.942 57.196 58.000 0.230 0.000 0.919 4 F CB 1.943 41.010 39.000 0.110 0.000 1.211 4 F HN 0.295 nan 8.300 nan 0.000 0.446 5 I N 1.766 122.502 120.570 0.277 0.000 3.004 5 I HA 0.753 4.923 4.170 -0.000 0.000 0.305 5 I C -1.356 174.740 176.117 -0.035 0.000 1.312 5 I CA -0.216 61.159 61.300 0.125 0.000 0.992 5 I CB 2.268 40.343 38.000 0.126 0.000 1.282 5 I HN 0.748 nan 8.210 nan 0.000 0.449 6 S N 1.781 117.428 115.700 -0.088 0.000 2.611 6 S HA 0.474 4.944 4.470 -0.000 0.000 0.268 6 S C -1.136 173.478 174.600 0.024 0.000 1.156 6 S CA -0.386 57.748 58.200 -0.110 0.000 0.817 6 S CB 1.626 64.901 63.200 0.124 0.000 1.122 6 S HN 0.838 nan 8.310 nan 0.000 0.466 7 D N 0.257 120.777 120.400 0.200 0.000 2.699 7 D HA -0.156 4.484 4.640 -0.000 0.000 0.239 7 D C 1.072 177.480 176.300 0.179 0.000 1.136 7 D CA 1.295 55.475 54.000 0.300 0.000 0.668 7 D CB -1.762 39.264 40.800 0.376 0.000 1.060 7 D HN 0.830 nan 8.370 nan 0.000 0.429 8 T N -4.289 110.272 114.554 0.011 0.000 2.904 8 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 8 T C 0.976 175.517 174.700 -0.265 0.000 1.059 8 T CA 1.132 63.050 62.100 -0.304 0.000 1.137 8 T CB -0.252 68.168 68.868 -0.746 0.000 0.879 8 T HN 0.530 nan 8.240 nan 0.000 0.467 9 H N 0.587 119.532 119.070 -0.210 0.000 2.655 9 H HA -0.112 4.444 4.556 -0.000 0.000 0.313 9 H C -0.737 174.603 175.328 0.018 0.000 1.141 9 H CA 0.121 56.129 56.048 -0.067 0.000 1.138 9 H CB -2.679 26.982 29.762 -0.169 0.000 1.446 9 H HN 0.392 nan 8.280 nan 0.000 0.415 10 F N -0.034 119.907 119.950 -0.014 0.000 2.623 10 F HA 0.019 4.546 4.527 -0.000 0.000 0.383 10 F C 1.362 177.135 175.800 -0.045 0.000 1.077 10 F CA 1.329 59.205 58.000 -0.206 0.000 1.268 10 F CB -0.131 38.565 39.000 -0.507 0.000 1.053 10 F HN 0.393 nan 8.300 nan 0.000 0.571 11 Y N -1.044 119.345 120.300 0.148 0.000 4.929 11 Y HA -0.338 4.212 4.550 -0.000 0.000 0.253 11 Y C 1.103 177.138 175.900 0.226 0.000 0.946 11 Y CA 0.914 59.075 58.100 0.101 0.000 1.905 11 Y CB -1.909 36.377 38.460 -0.290 0.000 1.400 11 Y HN 0.696 nan 8.280 nan 0.000 0.531 12 H N 1.615 120.786 119.070 0.168 0.000 2.799 12 H HA 0.097 4.653 4.556 -0.000 0.000 0.225 12 H C 1.488 176.746 175.328 -0.117 0.000 1.904 12 H CA 0.210 56.082 56.048 -0.293 0.000 1.344 12 H CB 0.183 29.451 29.762 -0.822 0.000 1.744 12 H HN 0.567 nan 8.280 nan 0.000 0.542 13 E N 2.169 122.457 120.200 0.146 0.000 2.147 13 E HA -0.295 4.055 4.350 -0.000 0.000 0.199 13 E C 1.527 178.077 176.600 -0.084 0.000 1.005 13 E CA 1.365 57.815 56.400 0.083 0.000 0.810 13 E CB 0.162 29.946 29.700 0.139 0.000 0.736 13 E HN 0.588 nan 8.360 nan 0.000 0.460 14 N N 0.420 119.013 118.700 -0.177 0.000 2.381 14 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 14 N C 1.663 176.862 175.510 -0.519 0.000 1.025 14 N CA 0.422 53.315 53.050 -0.262 0.000 0.888 14 N CB -0.159 38.266 38.487 -0.103 0.000 0.965 14 N HN 0.294 nan 8.380 nan 0.000 0.438 15 I N -0.097 119.910 120.570 -0.939 0.000 2.916 15 I HA -0.132 4.038 4.170 -0.000 0.000 0.267 15 I C 1.376 177.140 176.117 -0.589 0.000 1.263 15 I CA 0.606 61.346 61.300 -0.933 0.000 1.471 15 I CB 0.057 37.315 38.000 -1.236 0.000 1.089 15 I HN 0.174 nan 8.210 nan 0.000 0.468 16 I N 0.507 120.832 120.570 -0.408 0.000 2.394 16 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 16 I C 1.854 177.844 176.117 -0.212 0.000 1.136 16 I CA 1.554 62.693 61.300 -0.268 0.000 1.425 16 I CB -0.382 37.547 38.000 -0.119 0.000 1.079 16 I HN 0.321 nan 8.210 nan 0.000 0.425 17 N N 0.493 119.072 118.700 -0.203 0.000 2.207 17 N HA -0.037 4.703 4.740 -0.000 0.000 0.182 17 N C 1.863 177.278 175.510 -0.158 0.000 1.020 17 N CA 0.749 53.713 53.050 -0.144 0.000 0.858 17 N CB 0.048 38.470 38.487 -0.109 0.000 0.991 17 N HN 0.186 nan 8.380 nan 0.000 0.427 18 L N 0.354 121.441 121.223 -0.226 0.000 2.141 18 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 18 L C 0.092 176.842 176.870 -0.199 0.000 1.094 18 L CA 0.800 55.515 54.840 -0.207 0.000 0.763 18 L CB -0.113 41.783 42.059 -0.272 0.000 0.908 18 L HN 0.211 nan 8.230 nan 0.000 0.437 19 N N -1.269 117.274 118.700 -0.262 0.000 2.679 19 N HA 0.173 4.913 4.740 -0.000 0.000 0.302 19 N C -2.035 173.351 175.510 -0.207 0.000 1.941 19 N CA -1.111 51.807 53.050 -0.219 0.000 0.875 19 N CB 0.730 39.020 38.487 -0.327 0.000 1.278 19 N HN -0.080 nan 8.380 nan 0.000 0.490 20 P HA -0.188 nan 4.420 nan 0.000 0.216 20 P C 1.374 178.588 177.300 -0.144 0.000 1.154 20 P CA 1.302 64.329 63.100 -0.123 0.000 0.865 20 P CB 0.599 32.253 31.700 -0.077 0.000 0.789 21 E N -0.603 119.505 120.200 -0.153 0.000 2.048 21 E HA -0.170 4.180 4.350 -0.000 0.000 0.202 21 E C 1.954 178.273 176.600 -0.468 0.000 1.021 21 E CA 2.258 58.484 56.400 -0.291 0.000 0.825 21 E CB -0.917 28.630 29.700 -0.256 0.000 0.756 21 E HN 0.266 nan 8.360 nan 0.000 0.454 22 V N -1.503 118.116 119.914 -0.492 0.000 2.672 22 V HA 0.157 4.277 4.120 -0.000 0.000 0.242 22 V C 1.110 177.123 176.094 -0.136 0.000 1.059 22 V CA 0.095 62.145 62.300 -0.416 0.000 1.081 22 V CB -0.129 31.367 31.823 -0.544 0.000 0.752 22 V HN -0.058 nan 8.190 nan 0.000 0.472 23 R N 1.955 122.293 120.500 -0.269 0.000 2.490 23 R HA 0.530 4.870 4.340 -0.000 0.000 0.280 23 R C -0.679 175.480 176.300 -0.236 0.000 1.077 23 R CA 0.026 55.862 56.100 -0.440 0.000 1.065 23 R CB 0.658 30.579 30.300 -0.631 0.000 1.003 23 R HN 0.661 nan 8.270 nan 0.000 0.470 24 F N -1.896 117.962 119.950 -0.154 0.000 2.645 24 F HA 0.460 4.987 4.527 -0.000 0.000 0.310 24 F C -0.161 175.667 175.800 0.046 0.000 1.102 24 F CA -1.634 56.318 58.000 -0.081 0.000 0.952 24 F CB 0.975 39.894 39.000 -0.135 0.000 1.326 24 F HN 0.226 nan 8.300 nan 0.000 0.456 25 K N 1.005 121.526 120.400 0.203 0.000 2.484 25 K HA 0.415 4.735 4.320 -0.000 0.000 0.280 25 K C 0.899 177.579 176.600 0.132 0.000 1.013 25 K CA 1.254 57.601 56.287 0.100 0.000 1.029 25 K CB 0.059 32.600 32.500 0.068 0.000 0.902 25 K HN 1.492 nan 8.250 nan 0.000 0.481 26 G N 4.297 113.025 108.800 -0.119 0.000 2.149 26 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.235 26 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.235 26 G C 0.154 174.939 174.900 -0.192 0.000 1.018 26 G CA 0.342 45.363 45.100 -0.130 0.000 0.728 26 G HN 0.753 nan 8.290 nan 0.000 0.508 27 F N -0.447 119.215 119.950 -0.481 0.000 2.456 27 F HA 0.400 4.927 4.527 -0.000 0.000 0.298 27 F C 1.848 177.396 175.800 -0.420 0.000 1.104 27 F CA 0.968 58.504 58.000 -0.774 0.000 1.435 27 F CB -0.315 37.883 39.000 -1.337 0.000 1.078 27 F HN 0.228 nan 8.300 nan 0.000 0.546 28 E N 1.276 120.901 120.200 -0.959 0.000 2.051 28 E HA -0.131 4.218 4.350 -0.000 0.000 0.192 28 E C 2.049 178.420 176.600 -0.382 0.000 0.991 28 E CA 1.430 57.420 56.400 -0.683 0.000 0.799 28 E CB -0.463 28.239 29.700 -1.663 0.000 0.748 28 E HN 0.358 nan 8.360 nan 0.000 0.449 29 I N -0.040 120.296 120.570 -0.390 0.000 2.286 29 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 29 I C 1.991 178.096 176.117 -0.020 0.000 1.115 29 I CA 0.889 62.113 61.300 -0.127 0.000 1.392 29 I CB -0.221 37.750 38.000 -0.047 0.000 1.065 29 I HN -0.012 nan 8.210 nan 0.000 0.418 30 V N 0.294 120.209 119.914 0.003 0.000 2.358 30 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 30 V C 2.359 178.525 176.094 0.120 0.000 1.047 30 V CA 1.839 64.182 62.300 0.071 0.000 1.035 30 V CB -0.420 31.477 31.823 0.123 0.000 0.658 30 V HN 0.310 nan 8.190 nan 0.000 0.452 31 I N -0.421 120.244 120.570 0.159 0.000 2.142 31 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 31 I C 2.321 178.582 176.117 0.241 0.000 1.078 31 I CA 1.667 63.119 61.300 0.253 0.000 1.343 31 I CB -0.316 37.866 38.000 0.303 0.000 1.046 31 I HN 0.243 nan 8.210 nan 0.000 0.405 32 L N -0.093 121.269 121.223 0.231 0.000 2.127 32 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 32 L C 2.565 179.496 176.870 0.102 0.000 1.089 32 L CA 1.368 56.322 54.840 0.190 0.000 0.757 32 L CB -0.934 41.196 42.059 0.117 0.000 0.899 32 L HN 0.293 nan 8.230 nan 0.000 0.434 33 T N -0.585 114.016 114.554 0.080 0.000 2.701 33 T HA -0.156 4.194 4.350 -0.000 0.000 0.263 33 T C 1.598 176.324 174.700 0.044 0.000 1.040 33 T CA 1.699 63.828 62.100 0.049 0.000 1.147 33 T CB -0.350 68.543 68.868 0.042 0.000 0.865 33 T HN 0.421 nan 8.240 nan 0.000 0.426 34 N N 0.582 119.324 118.700 0.070 0.000 2.364 34 N HA 0.035 4.775 4.740 -0.000 0.000 0.183 34 N C 1.636 177.154 175.510 0.012 0.000 1.022 34 N CA 0.545 53.630 53.050 0.057 0.000 0.883 34 N CB -0.146 38.403 38.487 0.102 0.000 0.965 34 N HN 0.300 nan 8.380 nan 0.000 0.438 35 L N 0.212 121.447 121.223 0.021 0.000 2.202 35 L HA 0.015 4.354 4.340 -0.000 0.000 0.205 35 L C 2.182 178.991 176.870 -0.101 0.000 1.083 35 L CA 0.297 55.103 54.840 -0.057 0.000 0.790 35 L CB -0.227 41.837 42.059 0.007 0.000 0.942 35 L HN 0.241 nan 8.230 nan 0.000 0.452 36 L N 1.001 122.196 121.223 -0.046 0.000 1.989 36 L HA -0.203 4.136 4.340 -0.000 0.000 0.211 36 L C 1.549 178.383 176.870 -0.060 0.000 1.071 36 L CA 1.530 56.339 54.840 -0.052 0.000 0.749 36 L CB -0.123 41.925 42.059 -0.018 0.000 0.890 36 L HN 0.332 nan 8.230 nan 0.000 0.431 37 K N -1.204 119.169 120.400 -0.044 0.000 3.006 37 K HA 0.209 4.529 4.320 -0.000 0.000 0.262 37 K C 0.019 176.586 176.600 -0.055 0.000 1.289 37 K CA -0.148 56.117 56.287 -0.036 0.000 1.245 37 K CB 1.008 33.501 32.500 -0.011 0.000 1.614 37 K HN 0.106 nan 8.250 nan 0.000 0.322 38 V N -0.003 119.848 119.914 -0.105 0.000 4.033 38 V HA -0.026 4.094 4.120 -0.000 0.000 0.166 38 V C -0.088 175.880 176.094 -0.210 0.000 1.446 38 V CA -0.229 61.977 62.300 -0.157 0.000 1.045 38 V CB 0.011 31.669 31.823 -0.275 0.000 1.088 38 V HN 0.437 nan 8.190 nan 0.000 0.585 39 L N 2.833 123.883 121.223 -0.288 0.000 2.485 39 L HA 0.255 4.595 4.340 -0.000 0.000 0.275 39 L C 0.001 176.821 176.870 -0.084 0.000 1.207 39 L CA 0.763 55.472 54.840 -0.218 0.000 0.855 39 L CB 0.166 42.086 42.059 -0.231 0.000 1.114 39 L HN 0.213 nan 8.230 nan 0.000 0.485 40 K N 3.214 123.603 120.400 -0.018 0.000 2.400 40 K HA 0.371 4.691 4.320 -0.000 0.000 0.246 40 K C -1.868 174.727 176.600 -0.009 0.000 0.995 40 K CA -2.102 54.183 56.287 -0.003 0.000 0.840 40 K CB 1.333 33.852 32.500 0.032 0.000 1.293 40 K HN 0.015 nan 8.250 nan 0.000 0.445 41 P HA -0.220 nan 4.420 nan 0.000 0.217 41 P C 0.705 178.000 177.300 -0.008 0.000 1.151 41 P CA 1.532 64.620 63.100 -0.020 0.000 0.849 41 P CB 0.375 32.066 31.700 -0.015 0.000 0.787 42 E N -1.376 118.830 120.200 0.010 0.000 2.479 42 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 42 E C 0.036 176.655 176.600 0.031 0.000 1.049 42 E CA 0.370 56.781 56.400 0.018 0.000 0.870 42 E CB -0.621 29.093 29.700 0.024 0.000 0.944 42 E HN 0.228 nan 8.360 nan 0.000 0.492 43 D N 1.405 121.833 120.400 0.046 0.000 2.398 43 D HA 0.306 4.946 4.640 -0.000 0.000 0.247 43 D C -0.376 175.945 176.300 0.034 0.000 1.227 43 D CA 0.178 54.229 54.000 0.085 0.000 0.980 43 D CB 0.950 41.871 40.800 0.203 0.000 1.106 43 D HN -0.173 nan 8.370 nan 0.000 0.493 44 T N 0.753 115.327 114.554 0.034 0.000 2.991 44 T HA 0.381 4.731 4.350 -0.000 0.000 0.303 44 T C -0.932 173.702 174.700 -0.111 0.000 1.015 44 T CA -0.579 61.473 62.100 -0.081 0.000 1.007 44 T CB 1.138 69.936 68.868 -0.117 0.000 1.034 44 T HN 0.127 nan 8.240 nan 0.000 0.446 45 L N 4.140 125.272 121.223 -0.150 0.000 2.287 45 L HA 0.621 4.961 4.340 -0.000 0.000 0.287 45 L C -1.615 175.179 176.870 -0.126 0.000 1.022 45 L CA -0.569 54.229 54.840 -0.070 0.000 0.814 45 L CB 0.377 42.432 42.059 -0.005 0.000 1.217 45 L HN 0.595 nan 8.230 nan 0.000 0.420 46 Y N 4.388 124.674 120.300 -0.024 0.000 2.335 46 Y HA 0.371 4.921 4.550 -0.000 0.000 0.339 46 Y C -0.016 176.060 175.900 0.294 0.000 0.987 46 Y CA -0.279 57.903 58.100 0.138 0.000 1.140 46 Y CB 0.740 39.261 38.460 0.102 0.000 1.173 46 Y HN 0.504 nan 8.280 nan 0.000 0.486 47 H N 5.589 124.897 119.070 0.397 0.000 2.597 47 H HA 0.314 4.870 4.556 -0.000 0.000 0.303 47 H C -0.372 175.099 175.328 0.239 0.000 1.057 47 H CA -0.470 55.799 56.048 0.368 0.000 1.261 47 H CB 0.808 30.834 29.762 0.440 0.000 1.397 47 H HN 0.808 nan 8.280 nan 0.000 0.461 48 L N 4.720 126.185 121.223 0.403 0.000 2.851 48 L HA 0.333 4.673 4.340 -0.000 0.000 0.237 48 L C 0.627 177.752 176.870 0.426 0.000 1.257 48 L CA 0.021 55.073 54.840 0.353 0.000 1.061 48 L CB -0.053 42.165 42.059 0.266 0.000 1.372 48 L HN 0.805 nan 8.230 nan 0.000 0.493 49 G N -0.937 108.143 108.800 0.467 0.000 2.535 49 G HA2 0.005 3.965 3.960 -0.000 0.000 0.662 49 G HA3 0.005 3.965 3.960 -0.000 0.000 0.662 49 G C -0.795 174.232 174.900 0.212 0.000 1.417 49 G CA -1.212 43.989 45.100 0.169 0.000 0.866 49 G HN 0.169 nan 8.290 nan 0.000 0.647 50 D N -0.546 119.829 120.400 -0.041 0.000 2.927 50 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 50 D C 0.826 177.173 176.300 0.077 0.000 1.163 50 D CA 1.507 55.499 54.000 -0.013 0.000 0.801 50 D CB -0.916 39.830 40.800 -0.090 0.000 0.975 50 D HN 0.807 nan 8.370 nan 0.000 0.413 51 F N 0.623 120.476 119.950 -0.162 0.000 2.009 51 F HA -0.011 4.516 4.527 -0.000 0.000 0.293 51 F C 1.464 177.215 175.800 -0.082 0.000 1.156 51 F CA 1.807 59.634 58.000 -0.288 0.000 1.168 51 F CB -0.140 38.579 39.000 -0.467 0.000 0.981 51 F HN 0.128 nan 8.300 nan 0.000 0.475 52 T N -0.281 114.033 114.554 -0.401 0.000 2.887 52 T HA 0.118 4.468 4.350 -0.000 0.000 0.288 52 T C 0.359 174.995 174.700 -0.107 0.000 1.021 52 T CA -0.655 61.175 62.100 -0.449 0.000 1.000 52 T CB 0.608 68.933 68.868 -0.906 0.000 1.034 52 T HN 0.452 nan 8.240 nan 0.000 0.467 53 W N 3.117 124.274 121.300 -0.239 0.000 2.476 53 W HA 0.041 4.700 4.660 -0.000 0.000 0.281 53 W C 0.425 176.956 176.519 0.019 0.000 1.230 53 W CA 1.089 58.373 57.345 -0.102 0.000 1.287 53 W CB 0.271 29.692 29.460 -0.065 0.000 1.108 53 W HN 0.922 nan 8.180 nan 0.000 0.567 54 H N -6.243 112.776 119.070 -0.084 0.000 2.932 54 H HA 0.225 4.781 4.556 -0.000 0.000 0.307 54 H C -0.824 174.253 175.328 -0.417 0.000 1.391 54 H CA -0.996 54.946 56.048 -0.177 0.000 1.130 54 H CB -0.114 29.613 29.762 -0.058 0.000 1.836 54 H HN -0.222 nan 8.280 nan 0.000 0.522 55 F N -0.452 119.604 119.950 0.177 0.000 2.641 55 F HA 0.251 4.778 4.527 -0.000 0.000 0.302 55 F C 0.998 176.850 175.800 0.086 0.000 1.098 55 F CA -0.205 57.853 58.000 0.097 0.000 1.318 55 F CB 0.188 39.258 39.000 0.117 0.000 1.035 55 F HN 0.650 nan 8.300 nan 0.000 0.551 56 N N 1.457 120.320 118.700 0.272 0.000 2.605 56 N HA -0.079 4.661 4.740 -0.000 0.000 0.258 56 N C -0.108 175.294 175.510 -0.180 0.000 1.156 56 N CA -0.117 52.944 53.050 0.018 0.000 1.008 56 N CB -0.001 38.383 38.487 -0.172 0.000 1.354 56 N HN -0.008 nan 8.380 nan 0.000 0.509 57 D N 3.169 123.525 120.400 -0.074 0.000 2.941 57 D HA -0.048 4.592 4.640 -0.000 0.000 0.236 57 D C 1.441 177.737 176.300 -0.008 0.000 1.147 57 D CA 0.166 54.148 54.000 -0.029 0.000 0.975 57 D CB 0.143 41.021 40.800 0.129 0.000 1.162 57 D HN 0.612 nan 8.370 nan 0.000 0.444 58 K N -0.670 119.680 120.400 -0.083 0.000 2.211 58 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 58 K C 0.839 177.405 176.600 -0.056 0.000 1.047 58 K CA 0.796 57.059 56.287 -0.041 0.000 0.935 58 K CB 0.092 32.568 32.500 -0.040 0.000 0.728 58 K HN 0.052 nan 8.250 nan 0.000 0.452 59 N N 0.647 119.283 118.700 -0.107 0.000 2.235 59 N HA 0.000 4.740 4.740 -0.000 0.000 0.209 59 N C -0.604 174.659 175.510 -0.412 0.000 1.122 59 N CA 0.239 53.048 53.050 -0.403 0.000 0.845 59 N CB 0.770 38.696 38.487 -0.936 0.000 1.004 59 N HN 0.189 nan 8.380 nan 0.000 0.499 60 E N -1.187 118.916 120.200 -0.161 0.000 3.916 60 E HA -0.235 4.115 4.350 -0.000 0.000 0.331 60 E C 0.500 177.107 176.600 0.012 0.000 0.729 60 E CA 0.615 56.990 56.400 -0.042 0.000 1.222 60 E CB -1.862 27.820 29.700 -0.030 0.000 1.633 60 E HN 0.399 nan 8.360 nan 0.000 0.437 61 Y N 0.257 120.515 120.300 -0.069 0.000 2.114 61 Y HA -0.145 4.405 4.550 -0.000 0.000 0.282 61 Y C 2.685 178.424 175.900 -0.268 0.000 1.165 61 Y CA 1.673 59.590 58.100 -0.305 0.000 1.148 61 Y CB -0.767 37.275 38.460 -0.697 0.000 0.972 61 Y HN 0.164 nan 8.280 nan 0.000 0.504 62 L N -0.776 120.459 121.223 0.020 0.000 2.109 62 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 62 L C 2.628 179.706 176.870 0.348 0.000 1.086 62 L CA 1.319 56.189 54.840 0.050 0.000 0.760 62 L CB -0.545 41.493 42.059 -0.035 0.000 0.910 62 L HN 0.108 nan 8.230 nan 0.000 0.437 63 R N 0.799 121.457 120.500 0.264 0.000 2.081 63 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 63 R C 2.304 178.712 176.300 0.180 0.000 1.131 63 R CA 1.381 57.616 56.100 0.225 0.000 0.960 63 R CB -0.165 30.216 30.300 0.135 0.000 0.856 63 R HN 0.266 nan 8.270 nan 0.000 0.436 64 I N -0.062 120.594 120.570 0.145 0.000 2.179 64 I HA -0.322 3.847 4.170 -0.000 0.000 0.242 64 I C 2.382 178.578 176.117 0.132 0.000 1.088 64 I CA 1.298 62.663 61.300 0.107 0.000 1.357 64 I CB -0.584 37.471 38.000 0.091 0.000 1.051 64 I HN 0.469 nan 8.210 nan 0.000 0.409 65 W N 2.926 124.221 121.300 -0.009 0.000 2.318 65 W HA -0.295 4.365 4.660 -0.000 0.000 0.313 65 W C 2.388 178.939 176.519 0.053 0.000 1.221 65 W CA 1.871 59.229 57.345 0.021 0.000 1.266 65 W CB -0.410 29.062 29.460 0.021 0.000 1.150 65 W HN 0.114 nan 8.180 nan 0.000 0.496 66 K N 0.561 121.150 120.400 0.315 0.000 2.103 66 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 66 K C 2.303 178.880 176.600 -0.039 0.000 1.048 66 K CA 1.938 58.319 56.287 0.157 0.000 0.930 66 K CB -0.455 32.188 32.500 0.239 0.000 0.716 66 K HN 0.097 nan 8.250 nan 0.000 0.444 67 A N 1.242 124.054 122.820 -0.013 0.000 2.015 67 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 67 A C 0.910 178.432 177.584 -0.103 0.000 1.163 67 A CA 0.448 52.458 52.037 -0.044 0.000 0.646 67 A CB -0.425 18.569 19.000 -0.011 0.000 0.806 67 A HN 0.257 nan 8.150 nan 0.000 0.448 68 L N 1.314 122.435 121.223 -0.170 0.000 2.554 68 L HA 0.053 4.393 4.340 -0.000 0.000 0.293 68 L C -1.679 175.066 176.870 -0.209 0.000 1.252 68 L CA -1.145 53.566 54.840 -0.215 0.000 0.862 68 L CB -0.002 41.848 42.059 -0.348 0.000 1.113 68 L HN 0.246 nan 8.230 nan 0.000 0.510 69 P HA 0.297 nan 4.420 nan 0.000 0.277 69 P C -0.052 177.161 177.300 -0.144 0.000 1.271 69 P CA 0.114 63.138 63.100 -0.127 0.000 0.795 69 P CB 1.041 32.689 31.700 -0.087 0.000 1.101 70 G N -0.497 108.243 108.800 -0.100 0.000 2.746 70 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.685 70 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.685 70 G C -0.719 174.119 174.900 -0.103 0.000 1.350 70 G CA -0.472 44.577 45.100 -0.085 0.000 0.837 70 G HN 0.869 nan 8.290 nan 0.000 0.564 71 R N 0.296 120.748 120.500 -0.080 0.000 2.490 71 R HA 0.615 4.955 4.340 -0.000 0.000 0.278 71 R C -0.167 176.073 176.300 -0.100 0.000 1.069 71 R CA -0.250 55.803 56.100 -0.078 0.000 1.080 71 R CB 0.453 30.718 30.300 -0.059 0.000 1.030 71 R HN 0.509 nan 8.270 nan 0.000 0.491 72 K N 5.084 125.456 120.400 -0.046 0.000 2.463 72 K HA 0.334 4.654 4.320 -0.000 0.000 0.255 72 K C -1.068 175.693 176.600 0.269 0.000 0.942 72 K CA -0.795 55.533 56.287 0.068 0.000 0.814 72 K CB 1.698 34.192 32.500 -0.010 0.000 1.122 72 K HN 0.556 nan 8.250 nan 0.000 0.425 73 I N 0.855 121.563 120.570 0.231 0.000 2.689 73 I HA 0.604 4.774 4.170 -0.000 0.000 0.299 73 I C -1.680 174.526 176.117 0.149 0.000 1.059 73 I CA -1.015 60.408 61.300 0.205 0.000 1.055 73 I CB 1.623 39.674 38.000 0.086 0.000 1.243 73 I HN 0.525 nan 8.210 nan 0.000 0.425 74 L N 6.556 127.668 121.223 -0.185 0.000 2.362 74 L HA 0.832 5.172 4.340 -0.000 0.000 0.271 74 L C -1.410 175.416 176.870 -0.073 0.000 1.002 74 L CA -0.552 54.014 54.840 -0.456 0.000 0.818 74 L CB 2.179 43.350 42.059 -1.480 0.000 1.298 74 L HN 0.527 nan 8.230 nan 0.000 0.420 75 V N 5.513 125.448 119.914 0.036 0.000 2.326 75 V HA 0.374 4.494 4.120 -0.000 0.000 0.281 75 V C 0.318 176.435 176.094 0.038 0.000 1.015 75 V CA -0.531 61.838 62.300 0.116 0.000 0.823 75 V CB 1.159 33.088 31.823 0.176 0.000 1.009 75 V HN 0.846 nan 8.190 nan 0.000 0.436 76 M N 3.697 123.299 119.600 0.003 0.000 2.261 76 M HA 0.236 4.716 4.480 -0.000 0.000 0.350 76 M C 1.010 177.266 176.300 -0.073 0.000 1.343 76 M CA 0.852 56.129 55.300 -0.038 0.000 1.003 76 M CB 0.171 32.774 32.600 0.004 0.000 1.848 76 M HN 0.764 nan 8.290 nan 0.000 0.456 77 G N 1.224 109.861 108.800 -0.272 0.000 2.552 77 G HA2 0.151 4.111 3.960 -0.000 0.000 0.318 77 G HA3 0.151 4.111 3.960 -0.000 0.000 0.318 77 G C 0.467 175.197 174.900 -0.284 0.000 1.240 77 G CA -0.616 44.046 45.100 -0.729 0.000 1.002 77 G HN 0.883 nan 8.290 nan 0.000 0.493 78 N N -1.244 117.323 118.700 -0.223 0.000 2.289 78 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 78 N C 1.557 177.078 175.510 0.017 0.000 1.016 78 N CA 1.036 54.071 53.050 -0.025 0.000 0.872 78 N CB 0.015 38.474 38.487 -0.046 0.000 0.973 78 N HN 0.618 nan 8.380 nan 0.000 0.433 79 H N 0.114 119.139 119.070 -0.075 0.000 2.551 79 H HA 0.132 4.688 4.556 -0.000 0.000 0.266 79 H C -0.497 174.760 175.328 -0.117 0.000 0.964 79 H CA 0.189 56.174 56.048 -0.105 0.000 1.180 79 H CB 0.059 29.757 29.762 -0.107 0.000 1.408 79 H HN 0.095 nan 8.280 nan 0.000 0.563 80 D N 1.183 121.533 120.400 -0.084 0.000 2.383 80 D HA -0.002 4.638 4.640 -0.000 0.000 0.245 80 D C 1.003 177.263 176.300 -0.068 0.000 1.263 80 D CA 0.096 54.061 54.000 -0.059 0.000 0.936 80 D CB 0.829 41.598 40.800 -0.052 0.000 1.053 80 D HN 0.669 nan 8.370 nan 0.000 0.507 81 K N 0.685 121.029 120.400 -0.092 0.000 2.240 81 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 81 K C 0.487 177.066 176.600 -0.035 0.000 1.053 81 K CA -0.169 56.073 56.287 -0.074 0.000 0.973 81 K CB 0.445 32.868 32.500 -0.129 0.000 0.924 81 K HN -0.061 nan 8.250 nan 0.000 0.477 82 D N 2.311 122.704 120.400 -0.012 0.000 2.374 82 D HA 0.082 4.722 4.640 -0.000 0.000 0.240 82 D C 0.288 176.568 176.300 -0.033 0.000 1.229 82 D CA 0.094 54.064 54.000 -0.051 0.000 0.895 82 D CB 1.392 42.112 40.800 -0.133 0.000 1.046 82 D HN 0.166 nan 8.370 nan 0.000 0.498 83 K N 2.404 122.786 120.400 -0.031 0.000 2.148 83 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 83 K C 1.353 177.937 176.600 -0.026 0.000 1.050 83 K CA 0.800 57.077 56.287 -0.017 0.000 0.942 83 K CB 0.414 32.898 32.500 -0.027 0.000 0.724 83 K HN 0.298 nan 8.250 nan 0.000 0.446 84 E N 0.109 120.271 120.200 -0.064 0.000 2.106 84 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 84 E C 2.020 178.556 176.600 -0.108 0.000 0.984 84 E CA 0.944 57.299 56.400 -0.076 0.000 0.806 84 E CB -0.127 29.521 29.700 -0.086 0.000 0.750 84 E HN 0.150 nan 8.360 nan 0.000 0.458 85 S N 0.848 116.415 115.700 -0.222 0.000 2.383 85 S HA -0.019 4.451 4.470 -0.000 0.000 0.227 85 S C 2.101 176.683 174.600 -0.030 0.000 1.026 85 S CA 0.546 58.505 58.200 -0.403 0.000 0.981 85 S CB -0.086 62.342 63.200 -1.287 0.000 0.818 85 S HN 0.165 nan 8.310 nan 0.000 0.472 86 L N 1.178 122.482 121.223 0.136 0.000 2.156 86 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 86 L C 2.282 179.360 176.870 0.347 0.000 1.095 86 L CA 0.902 56.010 54.840 0.447 0.000 0.770 86 L CB -0.402 41.855 42.059 0.330 0.000 0.914 86 L HN 0.200 nan 8.230 nan 0.000 0.439 87 K N 0.649 121.136 120.400 0.145 0.000 2.242 87 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 87 K C 1.414 178.048 176.600 0.056 0.000 1.045 87 K CA 1.879 58.218 56.287 0.087 0.000 0.930 87 K CB -0.169 32.338 32.500 0.011 0.000 0.726 87 K HN 0.541 nan 8.250 nan 0.000 0.462 88 E N -1.108 119.073 120.200 -0.030 0.000 2.419 88 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 88 E C 0.200 176.601 176.600 -0.333 0.000 1.040 88 E CA 0.039 56.323 56.400 -0.193 0.000 0.900 88 E CB 0.257 29.783 29.700 -0.290 0.000 1.054 88 E HN 0.311 nan 8.360 nan 0.000 0.462 89 Y N -0.687 119.653 120.300 0.067 0.000 2.471 89 Y HA 0.366 4.915 4.550 -0.000 0.000 0.249 89 Y C -0.342 175.267 175.900 -0.485 0.000 1.116 89 Y CA -0.420 57.628 58.100 -0.087 0.000 1.240 89 Y CB 0.785 39.156 38.460 -0.148 0.000 1.251 89 Y HN -0.024 nan 8.280 nan 0.000 0.527 90 F N -0.486 119.573 119.950 0.182 0.000 2.599 90 F HA 0.333 4.860 4.527 0.000 0.000 0.311 90 F C 0.594 176.408 175.800 0.025 0.000 1.076 90 F CA -1.280 56.779 58.000 0.099 0.000 0.937 90 F CB 1.486 40.507 39.000 0.035 0.000 1.282 90 F HN -0.237 nan 8.300 nan 0.000 0.460 91 D N 0.298 120.812 120.400 0.191 0.000 2.277 91 D HA 0.042 4.682 4.640 -0.000 0.000 0.209 91 D C -0.291 176.039 176.300 0.050 0.000 0.970 91 D CA 0.976 55.024 54.000 0.080 0.000 0.874 91 D CB 0.647 41.473 40.800 0.043 0.000 0.982 91 D HN 0.580 nan 8.370 nan 0.000 0.504 92 E N 0.282 120.519 120.200 0.062 0.000 2.292 92 E HA 0.562 4.912 4.350 -0.000 0.000 0.272 92 E C -0.757 175.735 176.600 -0.180 0.000 0.881 92 E CA -0.412 55.934 56.400 -0.090 0.000 0.754 92 E CB 3.060 32.759 29.700 -0.002 0.000 1.201 92 E HN -0.084 nan 8.360 nan 0.000 0.425 93 I N 2.642 122.965 120.570 -0.411 0.000 2.499 93 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 93 I C -1.416 174.354 176.117 -0.579 0.000 1.048 93 I CA -0.852 60.229 61.300 -0.365 0.000 1.062 93 I CB 1.187 39.061 38.000 -0.211 0.000 1.238 93 I HN 0.468 nan 8.210 nan 0.000 0.426 94 Y N 4.177 124.451 120.300 -0.044 0.000 2.328 94 Y HA 0.173 4.723 4.550 -0.000 0.000 0.336 94 Y C 1.204 177.105 175.900 0.003 0.000 0.960 94 Y CA -1.006 57.075 58.100 -0.033 0.000 1.134 94 Y CB 1.111 39.538 38.460 -0.056 0.000 1.166 94 Y HN 0.602 nan 8.280 nan 0.000 0.464 95 D N 1.467 121.948 120.400 0.135 0.000 2.310 95 D HA -0.196 4.444 4.640 -0.000 0.000 0.212 95 D C 0.952 177.438 176.300 0.310 0.000 0.965 95 D CA 1.415 55.512 54.000 0.161 0.000 0.879 95 D CB 0.175 41.048 40.800 0.122 0.000 0.921 95 D HN 0.596 nan 8.370 nan 0.000 0.510 96 F N -0.682 119.371 119.950 0.173 0.000 2.533 96 F HA 0.149 4.676 4.527 0.000 0.000 0.313 96 F C -0.676 175.333 175.800 0.348 0.000 0.834 96 F CA -0.438 57.715 58.000 0.255 0.000 1.061 96 F CB 0.926 40.079 39.000 0.256 0.000 0.915 96 F HN -0.078 nan 8.300 nan 0.000 0.693 97 Y N -0.285 120.120 120.300 0.175 0.000 2.725 97 Y HA 0.700 5.250 4.550 -0.000 0.000 0.333 97 Y C -1.834 174.079 175.900 0.021 0.000 1.242 97 Y CA -1.868 56.255 58.100 0.039 0.000 1.059 97 Y CB 0.768 39.272 38.460 0.073 0.000 1.306 97 Y HN -0.206 nan 8.280 nan 0.000 0.454 98 K N 1.934 122.244 120.400 -0.150 0.000 2.557 98 K HA 0.513 4.833 4.320 -0.000 0.000 0.257 98 K C -2.134 174.417 176.600 -0.082 0.000 0.933 98 K CA -0.419 55.632 56.287 -0.394 0.000 0.820 98 K CB 2.204 34.403 32.500 -0.503 0.000 1.330 98 K HN 0.888 nan 8.250 nan 0.000 0.432 99 I N 5.859 126.389 120.570 -0.067 0.000 2.404 99 I HA 0.478 4.648 4.170 -0.000 0.000 0.293 99 I C 0.384 176.478 176.117 -0.038 0.000 0.992 99 I CA -0.977 60.330 61.300 0.013 0.000 1.149 99 I CB 1.347 39.404 38.000 0.095 0.000 1.315 99 I HN 0.493 nan 8.210 nan 0.000 0.446 100 I N 2.207 122.753 120.570 -0.040 0.000 2.934 100 I HA 0.633 4.803 4.170 -0.000 0.000 0.306 100 I C -1.190 174.930 176.117 0.004 0.000 1.110 100 I CA -0.751 60.538 61.300 -0.018 0.000 1.019 100 I CB 2.443 40.416 38.000 -0.044 0.000 1.227 100 I HN 0.478 nan 8.210 nan 0.000 0.434 101 E N 2.949 123.172 120.200 0.039 0.000 2.176 101 E HA 0.382 4.732 4.350 -0.000 0.000 0.267 101 E C -1.413 175.257 176.600 0.117 0.000 0.893 101 E CA -0.654 55.776 56.400 0.050 0.000 0.761 101 E CB 1.977 31.695 29.700 0.030 0.000 1.133 101 E HN 0.532 nan 8.360 nan 0.000 0.409 102 H N 3.461 122.524 119.070 -0.011 0.000 2.658 102 H HA 0.176 4.732 4.556 -0.000 0.000 0.337 102 H C -0.712 174.613 175.328 -0.005 0.000 1.009 102 H CA -0.720 55.328 56.048 0.000 0.000 1.231 102 H CB 0.713 30.474 29.762 0.000 0.000 1.508 102 H HN 0.537 nan 8.280 nan 0.000 0.517 103 K N 3.776 123.950 120.400 -0.377 0.000 3.540 103 K HA -0.307 4.013 4.320 -0.000 0.000 0.274 103 K C 0.987 177.491 176.600 -0.159 0.000 0.890 103 K CA 0.839 56.935 56.287 -0.318 0.000 0.701 103 K CB -1.270 30.937 32.500 -0.489 0.000 1.523 103 K HN 1.132 nan 8.250 nan 0.000 0.450 104 G N -0.018 108.730 108.800 -0.086 0.000 4.365 104 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.214 104 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.214 104 G C 0.009 174.891 174.900 -0.032 0.000 1.450 104 G CA 0.294 45.365 45.100 -0.050 0.000 0.937 104 G HN 0.345 nan 8.290 nan 0.000 0.625 105 K N 1.329 121.712 120.400 -0.030 0.000 2.469 105 K HA 0.340 4.660 4.320 -0.000 0.000 0.274 105 K C 0.535 177.130 176.600 -0.008 0.000 0.983 105 K CA 0.013 56.290 56.287 -0.016 0.000 0.974 105 K CB 0.654 33.150 32.500 -0.006 0.000 0.913 105 K HN 0.436 nan 8.250 nan 0.000 0.493 106 R N 2.676 123.156 120.500 -0.032 0.000 2.294 106 R HA 0.328 4.668 4.340 -0.000 0.000 0.319 106 R C -0.738 175.528 176.300 -0.057 0.000 0.984 106 R CA -0.385 55.690 56.100 -0.042 0.000 0.861 106 R CB 0.550 30.810 30.300 -0.067 0.000 1.104 106 R HN 0.502 nan 8.270 nan 0.000 0.451 107 I N 5.314 125.856 120.570 -0.047 0.000 2.406 107 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 107 I C -0.365 175.722 176.117 -0.050 0.000 0.999 107 I CA -0.765 60.496 61.300 -0.066 0.000 1.124 107 I CB 1.826 39.754 38.000 -0.120 0.000 1.289 107 I HN 0.417 nan 8.210 nan 0.000 0.441 108 L N 7.340 128.557 121.223 -0.010 0.000 2.276 108 L HA 0.525 4.865 4.340 -0.000 0.000 0.286 108 L C -0.981 175.894 176.870 0.009 0.000 1.061 108 L CA -0.607 54.259 54.840 0.043 0.000 0.807 108 L CB 1.040 43.168 42.059 0.115 0.000 1.177 108 L HN 0.554 nan 8.230 nan 0.000 0.429 109 L N 4.824 126.060 121.223 0.023 0.000 2.305 109 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 109 L C -0.197 176.712 176.870 0.066 0.000 1.013 109 L CA -0.089 54.759 54.840 0.013 0.000 0.819 109 L CB 1.657 43.710 42.059 -0.010 0.000 1.227 109 L HN 0.552 nan 8.230 nan 0.000 0.417 110 S N -0.421 115.308 115.700 0.048 0.000 2.607 110 S HA 0.305 4.775 4.470 -0.000 0.000 0.273 110 S C 0.170 174.793 174.600 0.038 0.000 1.148 110 S CA -0.451 57.748 58.200 -0.002 0.000 0.833 110 S CB 1.396 64.540 63.200 -0.094 0.000 1.130 110 S HN 0.766 nan 8.310 nan 0.000 0.470 111 H N 1.402 120.407 119.070 -0.108 0.000 2.415 111 H HA 0.334 4.890 4.556 -0.000 0.000 0.297 111 H C -0.464 174.684 175.328 -0.300 0.000 1.048 111 H CA 1.211 57.148 56.048 -0.185 0.000 1.365 111 H CB -0.037 29.510 29.762 -0.358 0.000 1.421 111 H HN 0.526 nan 8.280 nan 0.000 0.533 112 Y N 1.634 121.778 120.300 -0.259 0.000 2.301 112 Y HA 0.305 4.855 4.550 0.000 0.000 0.325 112 Y C -1.845 173.805 175.900 -0.418 0.000 1.203 112 Y CA -3.027 54.836 58.100 -0.395 0.000 1.255 112 Y CB 0.491 38.774 38.460 -0.296 0.000 1.232 112 Y HN 0.190 nan 8.280 nan 0.000 0.501 113 P HA 0.211 nan 4.420 nan 0.000 0.281 113 P C -0.227 176.846 177.300 -0.378 0.000 1.281 113 P CA -0.252 62.419 63.100 -0.714 0.000 0.811 113 P CB 1.538 32.718 31.700 -0.867 0.000 1.154 114 A N 0.456 123.051 122.820 -0.375 0.000 1.929 114 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 114 A C 1.057 178.442 177.584 -0.332 0.000 1.176 114 A CA 1.526 53.323 52.037 -0.400 0.000 0.628 114 A CB -0.521 18.203 19.000 -0.460 0.000 0.816 114 A HN 0.591 nan 8.150 nan 0.000 0.444 115 K N 0.041 120.316 120.400 -0.209 0.000 2.571 115 K HA 0.150 4.470 4.320 -0.000 0.000 0.252 115 K C -2.224 174.336 176.600 -0.067 0.000 0.956 115 K CA -0.632 55.607 56.287 -0.081 0.000 0.822 115 K CB 1.239 33.780 32.500 0.069 0.000 1.286 115 K HN 0.104 nan 8.250 nan 0.000 0.439 116 D N 5.964 126.349 120.400 -0.026 0.000 2.338 116 D HA 0.084 4.724 4.640 -0.000 0.000 0.255 116 D C -1.413 174.895 176.300 0.013 0.000 1.237 116 D CA -1.784 52.221 54.000 0.007 0.000 0.883 116 D CB 1.467 42.312 40.800 0.074 0.000 1.087 116 D HN 0.323 nan 8.370 nan 0.000 0.485 117 P HA -0.066 nan 4.420 nan 0.000 0.236 117 P C 0.941 178.245 177.300 0.006 0.000 1.172 117 P CA 0.758 63.855 63.100 -0.004 0.000 0.759 117 P CB 0.568 32.252 31.700 -0.027 0.000 0.843 118 I N -1.901 118.681 120.570 0.020 0.000 4.021 118 I HA 0.139 4.309 4.170 -0.000 0.000 0.245 118 I C 0.249 176.380 176.117 0.023 0.000 1.093 118 I CA 0.386 61.697 61.300 0.019 0.000 1.702 118 I CB -0.091 37.923 38.000 0.024 0.000 1.597 118 I HN -0.347 nan 8.210 nan 0.000 0.443 119 T N 1.844 116.420 114.554 0.037 0.000 2.847 119 T HA 0.283 4.633 4.350 -0.000 0.000 0.291 119 T C -0.675 174.058 174.700 0.055 0.000 0.998 119 T CA -0.410 61.712 62.100 0.036 0.000 0.967 119 T CB 1.346 70.233 68.868 0.032 0.000 0.954 119 T HN 0.081 nan 8.240 nan 0.000 0.441 120 E N 2.609 122.830 120.200 0.035 0.000 1.856 120 E HA 0.142 4.492 4.350 -0.000 0.000 0.263 120 E C 1.167 177.762 176.600 -0.008 0.000 1.137 120 E CA -0.201 56.220 56.400 0.036 0.000 1.007 120 E CB 0.432 30.147 29.700 0.025 0.000 1.117 120 E HN 0.399 nan 8.360 nan 0.000 0.438 121 R N 1.169 121.655 120.500 -0.023 0.000 2.148 121 R HA -0.051 4.289 4.340 -0.000 0.000 0.223 121 R C 0.091 176.064 176.300 -0.544 0.000 1.088 121 R CA 0.940 56.878 56.100 -0.271 0.000 0.985 121 R CB 0.278 30.393 30.300 -0.308 0.000 0.880 121 R HN 0.402 nan 8.270 nan 0.000 0.451 122 Y N 0.010 120.377 120.300 0.113 0.000 2.495 122 Y HA 0.245 4.795 4.550 -0.000 0.000 0.362 122 Y C -1.762 174.126 175.900 -0.019 0.000 0.956 122 Y CA -2.656 55.477 58.100 0.055 0.000 1.127 122 Y CB 0.956 39.476 38.460 0.100 0.000 1.173 122 Y HN -0.022 nan 8.280 nan 0.000 0.639 123 P HA -0.196 nan 4.420 nan 0.000 0.216 123 P C 0.652 177.952 177.300 0.001 0.000 1.150 123 P CA 1.691 64.802 63.100 0.020 0.000 0.843 123 P CB 0.662 32.369 31.700 0.011 0.000 0.787 124 D N -0.105 120.298 120.400 0.005 0.000 2.117 124 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 124 D C 2.244 178.499 176.300 -0.074 0.000 0.982 124 D CA 1.033 55.014 54.000 -0.031 0.000 0.828 124 D CB -0.471 40.312 40.800 -0.028 0.000 0.967 124 D HN 0.255 nan 8.370 nan 0.000 0.464 125 R N 0.335 120.775 120.500 -0.099 0.000 2.115 125 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 125 R C 2.367 178.632 176.300 -0.058 0.000 1.100 125 R CA 0.706 56.702 56.100 -0.172 0.000 0.980 125 R CB -0.132 29.781 30.300 -0.645 0.000 0.875 125 R HN 0.296 nan 8.270 nan 0.000 0.445 126 Q N 0.585 120.345 119.800 -0.067 0.000 2.084 126 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 126 Q C 2.066 177.995 176.000 -0.119 0.000 0.978 126 Q CA 1.536 57.290 55.803 -0.081 0.000 0.844 126 Q CB -0.011 28.677 28.738 -0.085 0.000 0.898 126 Q HN 0.406 nan 8.270 nan 0.000 0.426 127 E N 0.090 120.234 120.200 -0.093 0.000 2.153 127 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 127 E C 1.846 178.396 176.600 -0.083 0.000 0.988 127 E CA 0.844 57.187 56.400 -0.094 0.000 0.811 127 E CB 0.144 29.815 29.700 -0.049 0.000 0.746 127 E HN 0.254 nan 8.360 nan 0.000 0.466 128 M N 0.452 120.018 119.600 -0.056 0.000 2.132 128 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 128 M C 2.411 178.718 176.300 0.011 0.000 1.065 128 M CA 0.812 56.083 55.300 -0.049 0.000 1.122 128 M CB -0.753 31.756 32.600 -0.152 0.000 1.365 128 M HN 0.101 nan 8.290 nan 0.000 0.411 129 V N 0.565 120.515 119.914 0.060 0.000 2.287 129 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 129 V C 2.556 178.536 176.094 -0.189 0.000 1.053 129 V CA 1.743 64.025 62.300 -0.029 0.000 1.027 129 V CB -0.717 31.056 31.823 -0.084 0.000 0.646 129 V HN 0.446 nan 8.190 nan 0.000 0.447 130 R N -0.341 119.971 120.500 -0.313 0.000 2.080 130 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 130 R C 2.357 178.354 176.300 -0.504 0.000 1.137 130 R CA 1.665 57.409 56.100 -0.593 0.000 0.943 130 R CB -0.450 29.512 30.300 -0.563 0.000 0.846 130 R HN 0.406 nan 8.270 nan 0.000 0.431 131 E N 1.062 121.162 120.200 -0.167 0.000 2.049 131 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 131 E C 1.891 178.477 176.600 -0.023 0.000 1.007 131 E CA 1.353 57.757 56.400 0.007 0.000 0.809 131 E CB -0.281 29.419 29.700 0.001 0.000 0.749 131 E HN 0.266 nan 8.360 nan 0.000 0.450 132 I N -0.440 120.068 120.570 -0.102 0.000 2.163 132 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 132 I C 2.150 178.219 176.117 -0.081 0.000 1.085 132 I CA 1.438 62.653 61.300 -0.142 0.000 1.347 132 I CB -0.399 37.424 38.000 -0.295 0.000 1.044 132 I HN 0.196 nan 8.210 nan 0.000 0.408 133 Y N 1.363 121.507 120.300 -0.260 0.000 2.069 133 Y HA -0.368 4.182 4.550 -0.000 0.000 0.278 133 Y C 2.309 178.136 175.900 -0.122 0.000 1.175 133 Y CA 2.023 59.967 58.100 -0.260 0.000 1.134 133 Y CB -0.444 37.737 38.460 -0.466 0.000 0.965 133 Y HN -0.009 nan 8.280 nan 0.000 0.498 134 F N 0.547 120.589 119.950 0.153 0.000 2.075 134 F HA -0.154 4.372 4.527 -0.000 0.000 0.297 134 F C 2.558 178.348 175.800 -0.017 0.000 1.113 134 F CA 1.818 59.859 58.000 0.067 0.000 1.218 134 F CB -1.298 37.755 39.000 0.089 0.000 0.984 134 F HN 0.002 nan 8.300 nan 0.000 0.472 135 K N 0.329 120.838 120.400 0.182 0.000 2.074 135 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 135 K C 1.333 177.947 176.600 0.023 0.000 1.048 135 K CA 1.748 58.081 56.287 0.078 0.000 0.926 135 K CB -0.077 32.446 32.500 0.039 0.000 0.713 135 K HN 0.137 nan 8.250 nan 0.000 0.444 136 E N 0.903 121.092 120.200 -0.018 0.000 2.465 136 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 136 E C -0.356 176.193 176.600 -0.084 0.000 1.053 136 E CA -0.014 56.360 56.400 -0.044 0.000 0.869 136 E CB -0.041 29.629 29.700 -0.049 0.000 0.977 136 E HN 0.312 nan 8.360 nan 0.000 0.483 137 N N 0.643 119.288 118.700 -0.091 0.000 2.714 137 N HA -0.169 4.571 4.740 -0.000 0.000 0.253 137 N C -0.481 174.880 175.510 -0.249 0.000 1.024 137 N CA 0.549 53.525 53.050 -0.124 0.000 0.726 137 N CB -2.046 36.406 38.487 -0.058 0.000 0.908 137 N HN 0.187 nan 8.380 nan 0.000 0.542 138 C N 0.075 119.072 119.300 -0.505 0.000 2.605 138 C HA 0.117 4.577 4.460 -0.000 0.000 0.404 138 C C 1.961 176.577 174.990 -0.623 0.000 1.284 138 C CA -0.613 58.044 59.018 -0.603 0.000 2.199 138 C CB 0.660 27.963 27.740 -0.729 0.000 2.647 138 C HN 0.435 nan 8.230 nan 0.000 0.604 139 D N -0.024 120.220 120.400 -0.261 0.000 2.277 139 D HA 0.138 4.778 4.640 -0.000 0.000 0.209 139 D C 0.016 176.359 176.300 0.072 0.000 0.970 139 D CA 0.866 54.820 54.000 -0.077 0.000 0.874 139 D CB 0.370 41.145 40.800 -0.040 0.000 0.982 139 D HN 0.357 nan 8.370 nan 0.000 0.504 140 L N 0.385 121.658 121.223 0.083 0.000 2.465 140 L HA 0.466 4.806 4.340 -0.000 0.000 0.257 140 L C -2.169 174.809 176.870 0.179 0.000 0.988 140 L CA -0.997 53.929 54.840 0.144 0.000 0.827 140 L CB 2.448 44.507 42.059 -0.000 0.000 1.397 140 L HN -0.220 nan 8.230 nan 0.000 0.410 141 L N 4.427 125.714 121.223 0.106 0.000 2.349 141 L HA 0.674 5.014 4.340 -0.000 0.000 0.278 141 L C -1.459 175.360 176.870 -0.085 0.000 0.996 141 L CA -0.119 54.744 54.840 0.038 0.000 0.825 141 L CB 1.359 43.412 42.059 -0.010 0.000 1.243 141 L HN 0.523 nan 8.230 nan 0.000 0.412 142 I N 5.643 126.127 120.570 -0.145 0.000 2.354 142 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 142 I C -0.495 175.539 176.117 -0.139 0.000 0.989 142 I CA -0.540 60.601 61.300 -0.264 0.000 1.188 142 I CB 1.169 38.916 38.000 -0.422 0.000 1.342 142 I HN 0.846 nan 8.210 nan 0.000 0.457 143 H N 3.707 122.714 119.070 -0.104 0.000 3.038 143 H HA 0.903 5.459 4.556 -0.000 0.000 0.289 143 H C -0.304 174.979 175.328 -0.075 0.000 1.510 143 H CA -0.586 55.406 56.048 -0.094 0.000 1.227 143 H CB 1.164 30.842 29.762 -0.140 0.000 1.880 143 H HN 0.511 nan 8.280 nan 0.000 0.594 144 G N -2.637 106.276 108.800 0.190 0.000 3.366 144 G HA2 0.216 4.176 3.960 -0.000 0.000 0.179 144 G HA3 0.216 4.176 3.960 -0.000 0.000 0.179 144 G C -0.037 174.875 174.900 0.019 0.000 1.143 144 G CA 0.272 45.441 45.100 0.114 0.000 0.810 144 G HN 1.029 nan 8.290 nan 0.000 0.697 145 H N -1.731 117.103 119.070 -0.393 0.000 5.008 145 H HA -0.223 4.332 4.556 -0.000 0.000 0.076 145 H C 0.218 175.355 175.328 -0.319 0.000 0.562 145 H CA 1.858 57.623 56.048 -0.472 0.000 1.089 145 H CB -1.116 28.171 29.762 -0.792 0.000 0.500 145 H HN 0.328 nan 8.280 nan 0.000 0.725 146 V N 5.151 125.023 119.914 -0.070 0.000 2.405 146 V HA 0.194 4.314 4.120 -0.000 0.000 0.264 146 V C 0.794 176.999 176.094 0.186 0.000 1.048 146 V CA 0.005 62.299 62.300 -0.010 0.000 0.966 146 V CB 0.840 32.751 31.823 0.146 0.000 1.015 146 V HN 0.281 nan 8.190 nan 0.000 0.477 147 H N 2.270 121.425 119.070 0.141 0.000 2.597 147 H HA 0.113 4.669 4.556 -0.000 0.000 0.370 147 H C -0.078 175.177 175.328 -0.121 0.000 1.281 147 H CA -1.028 55.018 56.048 -0.004 0.000 1.422 147 H CB 0.569 30.262 29.762 -0.116 0.000 1.524 147 H HN 0.779 nan 8.280 nan 0.000 0.607 148 W N 2.519 123.407 121.300 -0.686 0.000 2.193 148 W HA 0.073 4.733 4.660 -0.000 0.000 0.338 148 W C 0.033 176.256 176.519 -0.493 0.000 1.310 148 W CA 0.098 56.671 57.345 -1.286 0.000 1.243 148 W CB 0.251 29.049 29.460 -1.103 0.000 1.165 148 W HN 0.664 nan 8.180 nan 0.000 0.566 149 N N 3.597 121.411 118.700 -1.478 0.000 2.416 149 N HA 0.326 5.066 4.740 -0.000 0.000 0.276 149 N C -0.322 174.102 175.510 -1.810 0.000 1.261 149 N CA -1.014 51.352 53.050 -1.139 0.000 0.790 149 N CB 1.300 39.568 38.487 -0.365 0.000 1.554 149 N HN 0.427 nan 8.380 nan 0.000 0.481 150 R N 0.031 119.849 120.500 -1.136 0.000 2.369 150 R HA 0.019 4.359 4.340 -0.000 0.000 0.200 150 R C 0.645 176.788 176.300 -0.262 0.000 1.046 150 R CA 0.883 56.626 56.100 -0.595 0.000 1.057 150 R CB -0.406 29.822 30.300 -0.120 0.000 0.888 150 R HN 0.630 nan 8.270 nan 0.000 0.474 151 E N -0.857 119.192 120.200 -0.253 0.000 2.870 151 E HA 0.384 4.734 4.350 -0.000 0.000 0.185 151 E C 0.902 177.485 176.600 -0.028 0.000 1.084 151 E CA 0.618 56.964 56.400 -0.090 0.000 1.246 151 E CB -0.192 29.465 29.700 -0.071 0.000 1.382 151 E HN 0.172 nan 8.360 nan 0.000 0.492 156 A N 0.455 123.245 122.820 -0.051 0.000 2.348 156 A HA 0.219 4.538 4.320 -0.000 0.000 0.224 156 A C 1.081 178.676 177.584 0.018 0.000 1.227 156 A CA 0.801 52.831 52.037 -0.012 0.000 0.885 156 A CB -0.651 18.356 19.000 0.011 0.000 0.933 156 A HN 1.622 nan 8.150 nan 0.000 0.506 157 c N -0.381 118.200 118.600 -0.030 0.000 3.630 157 c HA 0.527 5.097 4.570 -0.000 0.000 0.553 157 c C 1.007 175.087 174.090 -0.017 0.000 1.195 157 c CA 0.107 56.408 56.329 -0.047 0.000 1.276 157 c CB -1.918 40.524 42.510 -0.113 0.000 1.521 157 c HN 0.423 nan 8.230 nan 0.000 0.641 158 K N -0.127 120.293 120.400 0.035 0.000 2.590 158 K HA 0.146 4.466 4.320 -0.000 0.000 0.218 158 K C 0.874 177.493 176.600 0.033 0.000 1.536 158 K CA 0.397 56.696 56.287 0.019 0.000 1.013 158 K CB 0.039 32.530 32.500 -0.015 0.000 1.265 158 K HN 0.254 nan 8.250 nan 0.000 0.603 159 D N -0.420 120.011 120.400 0.051 0.000 2.347 159 D HA 0.009 4.649 4.640 -0.000 0.000 0.215 159 D C -0.447 175.736 176.300 -0.195 0.000 0.976 159 D CA 0.920 54.877 54.000 -0.072 0.000 0.884 159 D CB 0.145 40.877 40.800 -0.113 0.000 0.915 159 D HN 0.154 nan 8.370 nan 0.000 0.526 160 Y N -0.649 119.653 120.300 0.002 0.000 2.509 160 Y HA 0.406 4.956 4.550 -0.000 0.000 0.341 160 Y C 0.606 176.543 175.900 0.062 0.000 1.038 160 Y CA -1.284 56.854 58.100 0.062 0.000 1.089 160 Y CB 1.084 39.593 38.460 0.083 0.000 1.241 160 Y HN -0.457 nan 8.280 nan 0.000 0.468 161 R N 2.208 122.874 120.500 0.277 0.000 4.510 161 R HA 0.230 4.570 4.340 -0.000 0.000 0.170 161 R C -1.348 175.102 176.300 0.250 0.000 1.906 161 R CA 0.476 56.707 56.100 0.218 0.000 1.492 161 R CB -1.269 29.153 30.300 0.203 0.000 1.383 161 R HN 0.469 nan 8.270 nan 0.000 0.823 162 I N 0.632 121.255 120.570 0.087 0.000 2.498 162 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 162 I C -0.223 175.834 176.117 -0.100 0.000 1.032 162 I CA -0.994 60.198 61.300 -0.179 0.000 1.073 162 I CB 2.114 39.760 38.000 -0.591 0.000 1.251 162 I HN 0.088 nan 8.210 nan 0.000 0.426 163 E N 4.885 125.073 120.200 -0.019 0.000 2.231 163 E HA 0.566 4.915 4.350 -0.000 0.000 0.277 163 E C -0.843 175.730 176.600 -0.045 0.000 0.999 163 E CA -0.277 56.122 56.400 -0.002 0.000 0.827 163 E CB 2.351 32.084 29.700 0.055 0.000 1.101 163 E HN 0.768 nan 8.360 nan 0.000 0.393 164 c N 1.418 119.978 118.600 -0.067 0.000 3.321 164 c HA 0.813 5.383 4.570 -0.000 0.000 0.329 164 c C -0.711 173.283 174.090 -0.161 0.000 1.394 164 c CA -1.037 55.234 56.329 -0.096 0.000 1.291 164 c CB 1.021 43.514 42.510 -0.028 0.000 1.606 164 c HN 0.844 nan 8.230 nan 0.000 0.463 165 I N 1.571 121.973 120.570 -0.280 0.000 2.644 165 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 165 I C -1.594 174.202 176.117 -0.535 0.000 1.180 165 I CA -0.084 61.025 61.300 -0.320 0.000 1.040 165 I CB 1.857 39.713 38.000 -0.241 0.000 1.255 165 I HN 0.890 nan 8.210 nan 0.000 0.422 166 N N 5.595 124.008 118.700 -0.478 0.000 2.406 166 N HA 0.358 5.098 4.740 -0.000 0.000 0.251 166 N C 0.435 175.837 175.510 -0.179 0.000 1.069 166 N CA 0.181 52.950 53.050 -0.467 0.000 0.947 166 N CB 1.798 40.084 38.487 -0.334 0.000 1.111 166 N HN 0.788 nan 8.380 nan 0.000 0.497 167 A N 3.604 126.344 122.820 -0.133 0.000 2.238 167 A HA -0.011 4.309 4.320 -0.000 0.000 0.208 167 A C 0.931 178.561 177.584 0.076 0.000 1.177 167 A CA -0.258 51.790 52.037 0.018 0.000 0.804 167 A CB -0.718 18.325 19.000 0.072 0.000 0.823 167 A HN 0.835 nan 8.150 nan 0.000 0.482 168 N N 0.260 119.032 118.700 0.121 0.000 2.412 168 N HA 0.138 4.878 4.740 -0.000 0.000 0.258 168 N C 1.469 177.008 175.510 0.048 0.000 1.236 168 N CA 0.321 53.457 53.050 0.143 0.000 0.882 168 N CB 0.875 39.534 38.487 0.287 0.000 1.066 168 N HN 0.155 nan 8.380 nan 0.000 0.465 169 V N 1.591 121.442 119.914 -0.104 0.000 2.324 169 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 169 V C 1.548 177.268 176.094 -0.624 0.000 1.060 169 V CA 1.709 63.804 62.300 -0.341 0.000 1.042 169 V CB -0.823 30.730 31.823 -0.449 0.000 0.650 169 V HN 0.759 nan 8.190 nan 0.000 0.450 170 E N -0.616 119.236 120.200 -0.579 0.000 2.267 170 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 170 E C 1.747 178.126 176.600 -0.369 0.000 0.998 170 E CA 1.887 57.929 56.400 -0.597 0.000 0.830 170 E CB -0.245 29.175 29.700 -0.467 0.000 0.751 170 E HN 0.871 nan 8.360 nan 0.000 0.491 171 W N 0.138 121.407 121.300 -0.052 0.000 2.996 171 W HA 0.094 4.754 4.660 -0.000 0.000 0.270 171 W C 0.713 177.242 176.519 0.016 0.000 1.280 171 W CA -0.185 57.195 57.345 0.058 0.000 1.549 171 W CB 0.405 29.892 29.460 0.045 0.000 1.079 171 W HN -0.053 nan 8.180 nan 0.000 0.629 172 N N 0.443 119.233 118.700 0.149 0.000 2.338 172 N HA 0.043 4.783 4.740 -0.000 0.000 0.251 172 N C -0.689 174.865 175.510 0.073 0.000 1.199 172 N CA 0.085 53.204 53.050 0.115 0.000 0.879 172 N CB 0.272 38.824 38.487 0.108 0.000 1.159 172 N HN -0.183 nan 8.380 nan 0.000 0.514 173 D N 0.611 121.035 120.400 0.041 0.000 2.708 173 D HA -0.271 4.369 4.640 -0.000 0.000 0.236 173 D C -0.958 175.514 176.300 0.288 0.000 1.146 173 D CA 0.552 54.651 54.000 0.163 0.000 0.662 173 D CB -1.340 39.550 40.800 0.149 0.000 1.059 173 D HN 0.415 nan 8.370 nan 0.000 0.428 174 Y N -2.494 117.844 120.300 0.064 0.000 3.305 174 Y HA -0.336 4.214 4.550 -0.000 0.000 0.212 174 Y C 0.674 176.626 175.900 0.086 0.000 1.248 174 Y CA 1.331 59.471 58.100 0.067 0.000 1.359 174 Y CB -1.551 36.962 38.460 0.088 0.000 1.407 174 Y HN 0.269 nan 8.280 nan 0.000 0.572 175 K N 0.791 121.279 120.400 0.147 0.000 2.422 175 K HA 0.462 4.782 4.320 -0.000 0.000 0.251 175 K C -2.453 174.231 176.600 0.139 0.000 0.933 175 K CA -2.053 54.318 56.287 0.140 0.000 0.798 175 K CB 2.571 35.150 32.500 0.131 0.000 1.238 175 K HN -0.161 nan 8.250 nan 0.000 0.428 176 P HA 0.136 nan 4.420 nan 0.000 0.272 176 P C -0.549 176.913 177.300 0.271 0.000 1.240 176 P CA -0.119 63.107 63.100 0.210 0.000 0.791 176 P CB 0.815 32.626 31.700 0.184 0.000 0.978 177 I N 0.618 121.384 120.570 0.327 0.000 2.392 177 I HA 0.154 4.324 4.170 -0.000 0.000 0.295 177 I C 1.222 177.561 176.117 0.370 0.000 0.985 177 I CA -0.422 61.057 61.300 0.299 0.000 1.221 177 I CB 1.496 39.633 38.000 0.229 0.000 1.366 177 I HN 0.345 nan 8.210 nan 0.000 0.467 178 S N 3.350 119.193 115.700 0.238 0.000 2.632 178 S HA 0.087 4.557 4.470 -0.000 0.000 0.267 178 S C 1.139 175.758 174.600 0.032 0.000 1.276 178 S CA -0.529 57.690 58.200 0.032 0.000 0.998 178 S CB 0.845 64.076 63.200 0.053 0.000 0.953 178 S HN 0.759 nan 8.310 nan 0.000 0.547 179 E N 1.878 122.019 120.200 -0.099 0.000 2.478 179 E HA -0.051 4.299 4.350 -0.000 0.000 0.198 179 E C 1.545 178.135 176.600 -0.017 0.000 1.046 179 E CA 0.282 56.639 56.400 -0.073 0.000 0.870 179 E CB 0.055 29.621 29.700 -0.223 0.000 0.818 179 E HN 0.394 nan 8.360 nan 0.000 0.527 180 R N 1.273 121.776 120.500 0.005 0.000 2.062 180 R HA -0.085 4.254 4.340 -0.000 0.000 0.231 180 R C 1.897 178.219 176.300 0.038 0.000 1.136 180 R CA 1.634 57.757 56.100 0.039 0.000 0.948 180 R CB -0.348 29.977 30.300 0.042 0.000 0.845 180 R HN 0.364 nan 8.270 nan 0.000 0.430 181 E N 0.476 120.694 120.200 0.030 0.000 2.331 181 E HA -0.129 4.221 4.350 -0.000 0.000 0.199 181 E C 1.918 178.510 176.600 -0.012 0.000 1.008 181 E CA 0.739 57.148 56.400 0.014 0.000 0.843 181 E CB -0.091 29.620 29.700 0.018 0.000 0.761 181 E HN 0.359 nan 8.360 nan 0.000 0.507 182 I N 1.034 121.592 120.570 -0.021 0.000 2.333 182 I HA -0.204 3.966 4.170 -0.000 0.000 0.246 182 I C 1.530 177.665 176.117 0.030 0.000 1.106 182 I CA 0.787 62.064 61.300 -0.037 0.000 1.411 182 I CB -0.151 37.801 38.000 -0.080 0.000 1.082 182 I HN 0.011 nan 8.210 nan 0.000 0.420 183 D N 1.213 121.657 120.400 0.074 0.000 2.178 183 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 183 D C 1.965 178.286 176.300 0.033 0.000 0.980 183 D CA 0.874 54.918 54.000 0.073 0.000 0.842 183 D CB -0.251 40.603 40.800 0.089 0.000 0.948 183 D HN 0.162 nan 8.370 nan 0.000 0.472 184 K N 0.373 120.788 120.400 0.024 0.000 2.442 184 K HA -0.052 4.268 4.320 -0.000 0.000 0.199 184 K C 2.019 178.622 176.600 0.006 0.000 1.044 184 K CA 0.359 56.654 56.287 0.014 0.000 0.941 184 K CB -0.161 32.345 32.500 0.011 0.000 0.759 184 K HN 0.320 nan 8.250 nan 0.000 0.472 185 L N -0.224 121.001 121.223 0.004 0.000 2.265 185 L HA 0.198 4.538 4.340 -0.000 0.000 0.195 185 L C 1.710 178.582 176.870 0.004 0.000 1.083 185 L CA -0.244 54.595 54.840 -0.002 0.000 0.798 185 L CB -0.258 41.794 42.059 -0.012 0.000 0.989 185 L HN 0.028 nan 8.230 nan 0.000 0.472 186 I N 0.000 120.576 120.570 0.009 0.000 2.984 186 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 186 I CA 0.000 61.303 61.300 0.005 0.000 1.566 186 I CB 0.000 38.003 38.000 0.005 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494