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 2w5w_1_A DATA FIRST_RESID 30 DATA SEQUENCE QLKTPKNVIL LISDGAGLSQ ISSTFYFKSG TPNYTQFKNI GLIKTSSSRE DATA SEQUENCE DVTDXASGAT AFSCGIKTYN AAIGVADDST AVKSIVEIAA LNNIKTGVVA DATA SEQUENCE TSSITDATPA SFYAHALNRG LEEEIAMDMT ESDLDFFAGG GLNYFTKRKD DATA SEQUENCE KKDVLAILKG NQFTINTTAL TDFSSIASNR KMGFLLADEA MPTMEKGRGN DATA SEQUENCE FLSAATDLAI QFLSKDNSAF FIMSEGSQID WGGHANNASY LISEINDFDD DATA SEQUENCE AIGTALAFAK KDGNTLVIVT SDHETGGFTL AAKKNKREDG SEYSDYTEIG DATA SEQUENCE PTFSTGGHSA TLIPVFAYGP GSEEFIGIYE NNEIFHKILK VTKWNQ 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 30 Q HA 0.000 nan 4.340 nan 0.000 0.214 30 Q C 0.000 175.979 176.000 -0.034 0.000 1.003 30 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 30 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 31 L N 1.052 122.250 121.223 -0.041 0.000 2.469 31 L HA 0.548 4.905 4.340 0.029 0.000 0.253 31 L C 0.812 177.655 176.870 -0.045 0.000 1.143 31 L CA -0.916 53.900 54.840 -0.041 0.000 0.804 31 L CB 0.601 42.635 42.059 -0.041 0.000 1.214 31 L HN 0.347 nan 8.230 nan 0.000 0.476 32 K N -0.078 120.293 120.400 -0.048 0.000 2.117 32 K HA 0.335 4.673 4.320 0.029 0.000 0.240 32 K C -0.642 175.921 176.600 -0.063 0.000 1.031 32 K CA -0.306 55.949 56.287 -0.054 0.000 0.909 32 K CB 0.997 33.462 32.500 -0.059 0.000 1.097 32 K HN 0.493 nan 8.250 nan 0.000 0.492 33 T N 3.929 118.443 114.554 -0.067 0.000 2.833 33 T HA 0.274 4.641 4.350 0.029 0.000 0.297 33 T C -2.475 172.171 174.700 -0.090 0.000 1.015 33 T CA -1.431 60.618 62.100 -0.085 0.000 0.963 33 T CB 1.507 70.332 68.868 -0.071 0.000 0.955 33 T HN 0.347 nan 8.240 nan 0.000 0.449 34 P HA 0.242 nan 4.420 nan 0.000 0.275 34 P C 0.527 177.763 177.300 -0.105 0.000 1.227 34 P CA -0.475 62.559 63.100 -0.110 0.000 0.781 34 P CB 1.648 33.273 31.700 -0.124 0.000 0.906 35 K N 2.575 122.941 120.400 -0.058 0.000 2.116 35 K HA 0.007 4.344 4.320 0.029 0.000 0.203 35 K C 0.423 177.032 176.600 0.015 0.000 1.052 35 K CA 0.851 57.140 56.287 0.004 0.000 0.952 35 K CB 0.174 32.675 32.500 0.001 0.000 0.729 35 K HN 0.461 nan 8.250 nan 0.000 0.446 36 N N 0.171 118.788 118.700 -0.139 0.000 2.292 36 N HA 0.272 5.030 4.740 0.029 0.000 0.303 36 N C -1.480 173.923 175.510 -0.177 0.000 1.140 36 N CA -0.557 52.274 53.050 -0.365 0.000 0.788 36 N CB 2.485 40.358 38.487 -1.023 0.000 1.361 36 N HN -0.209 nan 8.380 nan 0.000 0.489 37 V N 1.655 121.543 119.914 -0.043 0.000 2.638 37 V HA 0.523 4.660 4.120 0.029 0.000 0.306 37 V C -0.343 175.766 176.094 0.026 0.000 1.052 37 V CA -0.674 61.669 62.300 0.073 0.000 0.885 37 V CB 2.013 34.002 31.823 0.275 0.000 0.999 37 V HN 0.520 nan 8.190 nan 0.000 0.424 38 I N 5.305 125.873 120.570 -0.002 0.000 2.389 38 I HA 0.446 4.634 4.170 0.029 0.000 0.288 38 I C -0.993 175.053 176.117 -0.119 0.000 0.999 38 I CA -0.647 60.603 61.300 -0.083 0.000 1.129 38 I CB 1.831 39.836 38.000 0.008 0.000 1.288 38 I HN 0.397 nan 8.210 nan 0.000 0.444 39 L N 8.430 129.520 121.223 -0.222 0.000 2.280 39 L HA 0.555 4.912 4.340 0.029 0.000 0.287 39 L C -1.155 175.657 176.870 -0.096 0.000 1.023 39 L CA -0.118 54.656 54.840 -0.111 0.000 0.819 39 L CB 0.948 43.003 42.059 -0.007 0.000 1.212 39 L HN 0.448 nan 8.230 nan 0.000 0.420 40 L N 6.725 127.937 121.223 -0.019 0.000 2.287 40 L HA 0.531 4.888 4.340 0.029 0.000 0.287 40 L C -0.540 176.502 176.870 0.287 0.000 1.022 40 L CA -0.322 54.570 54.840 0.087 0.000 0.814 40 L CB 1.375 43.397 42.059 -0.061 0.000 1.217 40 L HN 0.536 nan 8.230 nan 0.000 0.420 41 I N 2.612 123.355 120.570 0.287 0.000 2.362 41 I HA 0.232 4.420 4.170 0.029 0.000 0.289 41 I C 0.007 176.069 176.117 -0.092 0.000 0.994 41 I CA -0.340 61.057 61.300 0.163 0.000 1.158 41 I CB 1.923 40.027 38.000 0.174 0.000 1.315 41 I HN 0.578 nan 8.210 nan 0.000 0.451 42 S N 3.771 119.187 115.700 -0.472 0.000 2.404 42 S HA 0.234 4.721 4.470 0.029 0.000 0.309 42 S C -0.326 174.007 174.600 -0.445 0.000 1.076 42 S CA -0.891 56.748 58.200 -0.935 0.000 1.095 42 S CB 0.908 63.376 63.200 -1.220 0.000 0.972 42 S HN 0.512 nan 8.310 nan 0.000 0.484 43 D N 2.717 122.903 120.400 -0.357 0.000 2.358 43 D HA 0.321 4.978 4.640 0.029 0.000 0.258 43 D C 1.342 177.414 176.300 -0.380 0.000 1.223 43 D CA 1.501 55.321 54.000 -0.300 0.000 0.886 43 D CB 0.495 41.189 40.800 -0.178 0.000 1.120 43 D HN 1.021 nan 8.370 nan 0.000 0.482 44 G N 2.815 111.271 108.800 -0.574 0.000 2.157 44 G HA2 -0.167 3.810 3.960 0.029 0.000 0.248 44 G HA3 -0.167 3.810 3.960 0.029 0.000 0.248 44 G C 0.293 175.025 174.900 -0.280 0.000 0.979 44 G CA 0.190 45.000 45.100 -0.483 0.000 0.650 44 G HN 0.829 nan 8.290 nan 0.000 0.529 45 A N 0.595 123.255 122.820 -0.267 0.000 2.294 45 A HA 0.791 5.129 4.320 0.029 0.000 0.316 45 A C 1.028 178.566 177.584 -0.076 0.000 1.359 45 A CA 0.862 52.801 52.037 -0.165 0.000 0.956 45 A CB 0.383 19.273 19.000 -0.182 0.000 1.155 45 A HN 1.573 nan 8.150 nan 0.000 0.544 46 G N 0.350 109.135 108.800 -0.024 0.000 2.535 46 G HA2 0.390 4.367 3.960 0.029 0.000 0.282 46 G HA3 0.390 4.367 3.960 0.029 0.000 0.282 46 G C 0.804 175.727 174.900 0.039 0.000 1.350 46 G CA -0.303 44.809 45.100 0.019 0.000 1.039 46 G HN 0.804 nan 8.290 nan 0.000 0.509 47 L N -0.174 121.074 121.223 0.041 0.000 2.141 47 L HA -0.018 4.340 4.340 0.029 0.000 0.209 47 L C 2.809 179.721 176.870 0.070 0.000 1.094 47 L CA 2.120 56.984 54.840 0.041 0.000 0.763 47 L CB -0.578 41.491 42.059 0.018 0.000 0.908 47 L HN 0.414 nan 8.230 nan 0.000 0.437 48 S N -0.729 115.034 115.700 0.105 0.000 2.368 48 S HA -0.220 4.268 4.470 0.029 0.000 0.225 48 S C 1.833 176.646 174.600 0.355 0.000 1.030 48 S CA 1.391 59.703 58.200 0.187 0.000 0.999 48 S CB -0.198 63.097 63.200 0.158 0.000 0.844 48 S HN 0.521 nan 8.310 nan 0.000 0.459 49 Q N 1.013 120.963 119.800 0.249 0.000 2.050 49 Q HA 0.051 4.408 4.340 0.029 0.000 0.202 49 Q C 2.082 178.124 176.000 0.070 0.000 0.980 49 Q CA 1.217 57.034 55.803 0.024 0.000 0.840 49 Q CB -0.444 28.201 28.738 -0.155 0.000 0.898 49 Q HN 0.507 nan 8.270 nan 0.000 0.424 50 I N -0.030 120.563 120.570 0.039 0.000 2.208 50 I HA -0.334 3.853 4.170 0.029 0.000 0.245 50 I C 1.955 178.153 176.117 0.136 0.000 1.097 50 I CA 1.202 62.467 61.300 -0.060 0.000 1.363 50 I CB -0.264 37.583 38.000 -0.254 0.000 1.051 50 I HN 0.111 nan 8.210 nan 0.000 0.413 51 S N 0.391 116.214 115.700 0.204 0.000 2.419 51 S HA -0.169 4.319 4.470 0.029 0.000 0.233 51 S C 2.127 177.054 174.600 0.545 0.000 1.016 51 S CA 1.462 59.863 58.200 0.335 0.000 0.974 51 S CB -0.389 62.941 63.200 0.218 0.000 0.786 51 S HN 0.658 nan 8.310 nan 0.000 0.492 52 S N 2.007 118.006 115.700 0.498 0.000 2.419 52 S HA -0.157 4.331 4.470 0.029 0.000 0.233 52 S C 2.011 176.939 174.600 0.547 0.000 1.016 52 S CA 1.532 60.112 58.200 0.632 0.000 0.974 52 S CB -1.211 62.298 63.200 0.516 0.000 0.786 52 S HN 0.710 nan 8.310 nan 0.000 0.492 53 T N -1.471 113.300 114.554 0.362 0.000 2.962 53 T HA 0.052 4.419 4.350 0.029 0.000 0.270 53 T C 1.181 175.876 174.700 -0.009 0.000 1.088 53 T CA 0.602 62.805 62.100 0.172 0.000 1.127 53 T CB -0.822 68.105 68.868 0.098 0.000 0.883 53 T HN 0.388 nan 8.240 nan 0.000 0.493 54 F N -0.092 119.880 119.950 0.036 0.000 2.780 54 F HA 0.331 4.875 4.527 0.029 0.000 0.299 54 F C 1.263 176.750 175.800 -0.522 0.000 1.146 54 F CA -0.177 57.687 58.000 -0.226 0.000 1.428 54 F CB -0.161 38.649 39.000 -0.316 0.000 1.115 54 F HN 0.207 nan 8.300 nan 0.000 0.583 55 Y N -3.902 116.441 120.300 0.072 0.000 2.452 55 Y HA 0.221 4.789 4.550 0.029 0.000 0.262 55 Y C 1.005 176.634 175.900 -0.451 0.000 1.089 55 Y CA -0.118 57.834 58.100 -0.247 0.000 1.262 55 Y CB 0.044 38.231 38.460 -0.455 0.000 1.236 55 Y HN -0.123 nan 8.280 nan 0.000 0.512 56 F N 0.031 120.103 119.950 0.204 0.000 2.729 56 F HA 0.315 4.860 4.527 0.030 0.000 0.315 56 F C 0.466 176.313 175.800 0.078 0.000 1.102 56 F CA -0.310 57.775 58.000 0.142 0.000 1.204 56 F CB 0.660 39.756 39.000 0.160 0.000 1.052 56 F HN -0.352 nan 8.300 nan 0.000 0.551 57 K N 0.759 121.250 120.400 0.151 0.000 2.207 57 K HA 0.393 4.731 4.320 0.029 0.000 0.255 57 K C 0.048 176.654 176.600 0.011 0.000 0.941 57 K CA -0.505 55.824 56.287 0.069 0.000 0.825 57 K CB 1.656 34.165 32.500 0.014 0.000 1.119 57 K HN -0.082 nan 8.250 nan 0.000 0.430 58 S N 2.360 118.066 115.700 0.010 0.000 2.498 58 S HA 0.378 4.866 4.470 0.029 0.000 0.281 58 S C 0.135 174.709 174.600 -0.044 0.000 1.265 58 S CA 0.959 59.152 58.200 -0.012 0.000 1.071 58 S CB -0.568 62.629 63.200 -0.004 0.000 0.894 58 S HN 0.938 nan 8.310 nan 0.000 0.491 59 G N 4.178 112.945 108.800 -0.056 0.000 2.828 59 G HA2 -0.190 3.787 3.960 0.029 0.000 0.463 59 G HA3 -0.190 3.787 3.960 0.029 0.000 0.463 59 G C -0.287 174.543 174.900 -0.117 0.000 1.394 59 G CA -0.464 44.591 45.100 -0.075 0.000 0.862 59 G HN 0.995 nan 8.290 nan 0.000 0.540 60 T N 3.247 117.727 114.554 -0.123 0.000 2.870 60 T HA 0.479 4.846 4.350 0.029 0.000 0.300 60 T C -1.778 172.786 174.700 -0.228 0.000 0.989 60 T CA 0.038 62.037 62.100 -0.168 0.000 1.139 60 T CB 1.032 69.832 68.868 -0.112 0.000 0.920 60 T HN 0.575 nan 8.240 nan 0.000 0.537 61 P HA 0.211 nan 4.420 nan 0.000 0.271 61 P C 0.852 178.010 177.300 -0.236 0.000 1.218 61 P CA -0.498 62.387 63.100 -0.358 0.000 0.780 61 P CB 0.526 31.807 31.700 -0.698 0.000 0.901 62 N N 0.732 119.291 118.700 -0.235 0.000 2.381 62 N HA -0.133 4.625 4.740 0.029 0.000 0.182 62 N C 1.517 176.895 175.510 -0.219 0.000 1.025 62 N CA 1.045 53.934 53.050 -0.267 0.000 0.888 62 N CB -0.419 37.867 38.487 -0.334 0.000 0.965 62 N HN 0.518 nan 8.380 nan 0.000 0.438 63 Y N 1.417 121.654 120.300 -0.104 0.000 2.228 63 Y HA -0.247 4.319 4.550 0.028 0.000 0.285 63 Y C 2.753 178.751 175.900 0.162 0.000 1.178 63 Y CA 1.680 59.794 58.100 0.023 0.000 1.202 63 Y CB -0.764 37.675 38.460 -0.036 0.000 0.974 63 Y HN 0.214 nan 8.280 nan 0.000 0.527 64 T N -2.461 112.229 114.554 0.227 0.000 3.051 64 T HA -0.186 4.181 4.350 0.029 0.000 0.269 64 T C 1.410 176.159 174.700 0.083 0.000 1.127 64 T CA 1.129 63.355 62.100 0.210 0.000 1.107 64 T CB -0.242 68.714 68.868 0.147 0.000 0.898 64 T HN 0.472 nan 8.240 nan 0.000 0.517 65 Q N -0.172 119.574 119.800 -0.090 0.000 2.369 65 Q HA 0.150 4.508 4.340 0.029 0.000 0.206 65 Q C -0.296 175.581 176.000 -0.205 0.000 0.963 65 Q CA 0.387 56.037 55.803 -0.255 0.000 0.894 65 Q CB -0.115 28.309 28.738 -0.523 0.000 0.965 65 Q HN 0.592 nan 8.270 nan 0.000 0.475 66 F N 0.559 120.580 119.950 0.118 0.000 2.396 66 F HA 0.112 4.657 4.527 0.030 0.000 0.343 66 F C 1.316 177.258 175.800 0.237 0.000 1.104 66 F CA -0.289 57.850 58.000 0.232 0.000 1.161 66 F CB 0.942 40.165 39.000 0.372 0.000 1.146 66 F HN -0.253 nan 8.300 nan 0.000 0.522 67 K N 0.764 121.412 120.400 0.413 0.000 2.306 67 K HA 0.131 4.469 4.320 0.029 0.000 0.200 67 K C -0.077 176.675 176.600 0.253 0.000 1.083 67 K CA 0.411 56.864 56.287 0.276 0.000 0.959 67 K CB -0.055 32.561 32.500 0.193 0.000 0.994 67 K HN 0.430 nan 8.250 nan 0.000 0.492 68 N N 1.786 120.653 118.700 0.278 0.000 2.408 68 N HA 0.241 4.998 4.740 0.029 0.000 0.257 68 N C -0.460 175.150 175.510 0.167 0.000 1.064 68 N CA 0.155 53.326 53.050 0.202 0.000 0.952 68 N CB 1.065 39.669 38.487 0.194 0.000 1.093 68 N HN 0.066 nan 8.380 nan 0.000 0.490 69 I N 0.594 121.211 120.570 0.078 0.000 2.582 69 I HA 0.513 4.701 4.170 0.029 0.000 0.292 69 I C 0.659 176.747 176.117 -0.050 0.000 1.066 69 I CA -0.806 60.446 61.300 -0.080 0.000 1.053 69 I CB 2.338 40.267 38.000 -0.119 0.000 1.241 69 I HN 0.376 nan 8.210 nan 0.000 0.421 70 G N 5.493 114.232 108.800 -0.102 0.000 3.042 70 G HA2 0.882 4.860 3.960 0.029 0.000 0.278 70 G HA3 0.882 4.860 3.960 0.029 0.000 0.278 70 G C -1.484 173.288 174.900 -0.212 0.000 1.371 70 G CA -0.660 44.411 45.100 -0.047 0.000 1.009 70 G HN 0.402 nan 8.290 nan 0.000 0.523 71 L N 0.234 121.285 121.223 -0.286 0.000 2.431 71 L HA 0.574 4.932 4.340 0.029 0.000 0.266 71 L C -0.515 176.080 176.870 -0.457 0.000 0.978 71 L CA -0.864 53.801 54.840 -0.292 0.000 0.822 71 L CB 2.269 44.222 42.059 -0.177 0.000 1.310 71 L HN 0.608 nan 8.230 nan 0.000 0.409 72 I N -0.672 119.712 120.570 -0.309 0.000 2.530 72 I HA 0.555 4.742 4.170 0.029 0.000 0.297 72 I C -0.559 175.513 176.117 -0.076 0.000 1.011 72 I CA -0.809 60.344 61.300 -0.245 0.000 1.107 72 I CB 1.873 39.832 38.000 -0.069 0.000 1.285 72 I HN 0.538 nan 8.210 nan 0.000 0.436 73 K N 3.280 123.658 120.400 -0.037 0.000 2.227 73 K HA 0.326 4.664 4.320 0.029 0.000 0.280 73 K C 0.605 177.228 176.600 0.040 0.000 1.041 73 K CA -0.182 56.110 56.287 0.009 0.000 0.905 73 K CB 1.062 33.571 32.500 0.014 0.000 1.068 73 K HN 0.904 nan 8.250 nan 0.000 0.470 74 T N -0.926 113.653 114.554 0.041 0.000 3.054 74 T HA 0.133 4.501 4.350 0.029 0.000 0.255 74 T C 0.302 175.017 174.700 0.026 0.000 1.035 74 T CA -0.423 61.701 62.100 0.042 0.000 0.941 74 T CB 0.243 69.153 68.868 0.069 0.000 1.026 74 T HN 0.312 nan 8.240 nan 0.000 0.533 75 S N 3.003 118.719 115.700 0.027 0.000 2.566 75 S HA 0.386 4.874 4.470 0.029 0.000 0.280 75 S C 0.873 175.480 174.600 0.011 0.000 1.343 75 S CA -0.374 57.839 58.200 0.022 0.000 1.036 75 S CB 0.766 63.980 63.200 0.024 0.000 0.866 75 S HN 0.820 nan 8.310 nan 0.000 0.526 76 S N 1.218 116.924 115.700 0.010 0.000 2.666 76 S HA 0.277 4.764 4.470 0.029 0.000 0.279 76 S C 1.473 176.082 174.600 0.016 0.000 1.149 76 S CA -0.084 58.118 58.200 0.002 0.000 1.020 76 S CB 0.550 63.754 63.200 0.007 0.000 1.127 76 S HN 0.755 nan 8.310 nan 0.000 0.537 77 S N 0.076 115.789 115.700 0.022 0.000 2.474 77 S HA 0.033 4.521 4.470 0.029 0.000 0.235 77 S C 1.354 175.980 174.600 0.043 0.000 0.997 77 S CA 0.364 58.584 58.200 0.034 0.000 0.949 77 S CB -0.519 62.708 63.200 0.046 0.000 0.766 77 S HN 0.762 nan 8.310 nan 0.000 0.517 78 R N -0.099 120.431 120.500 0.050 0.000 2.517 78 R HA 0.371 4.728 4.340 0.029 0.000 0.265 78 R C -0.690 175.628 176.300 0.030 0.000 0.921 78 R CA 0.037 56.162 56.100 0.041 0.000 1.054 78 R CB 0.657 30.989 30.300 0.053 0.000 1.340 78 R HN 0.340 nan 8.270 nan 0.000 0.551 79 E N 0.136 120.354 120.200 0.030 0.000 2.256 79 E HA 0.153 4.521 4.350 0.029 0.000 0.268 79 E C -0.711 175.902 176.600 0.021 0.000 0.877 79 E CA -0.434 55.980 56.400 0.023 0.000 0.757 79 E CB 1.919 31.633 29.700 0.024 0.000 1.183 79 E HN -0.163 nan 8.360 nan 0.000 0.418 80 D N 0.695 121.107 120.400 0.019 0.000 2.144 80 D HA -0.061 4.597 4.640 0.029 0.000 0.199 80 D C 0.197 176.513 176.300 0.027 0.000 0.984 80 D CA 1.032 55.045 54.000 0.022 0.000 0.834 80 D CB 0.359 41.171 40.800 0.020 0.000 0.955 80 D HN 0.124 nan 8.370 nan 0.000 0.465 81 V N 0.905 120.834 119.914 0.026 0.000 2.350 81 V HA 0.197 4.335 4.120 0.029 0.000 0.276 81 V C 0.571 176.682 176.094 0.030 0.000 1.028 81 V CA -0.573 61.747 62.300 0.034 0.000 0.860 81 V CB 1.456 33.299 31.823 0.034 0.000 0.990 81 V HN -0.060 nan 8.190 nan 0.000 0.453 82 T N 3.639 118.213 114.554 0.033 0.000 2.882 82 T HA 0.295 4.663 4.350 0.029 0.000 0.287 82 T C -0.213 174.517 174.700 0.050 0.000 1.014 82 T CA -0.557 61.558 62.100 0.025 0.000 1.049 82 T CB 0.862 69.741 68.868 0.018 0.000 1.001 82 T HN 0.961 nan 8.240 nan 0.000 0.525 86 S N 0.780 116.425 115.700 -0.092 0.000 2.383 86 S HA 0.081 4.568 4.470 0.029 0.000 0.227 86 S C 1.999 176.501 174.600 -0.164 0.000 1.026 86 S CA 1.922 60.038 58.200 -0.139 0.000 0.981 86 S CB -1.006 62.132 63.200 -0.102 0.000 0.818 86 S HN 1.416 nan 8.310 nan 0.000 0.472 87 G N 1.468 110.189 108.800 -0.132 0.000 2.418 87 G HA2 0.078 4.055 3.960 0.029 0.000 0.217 87 G HA3 0.078 4.055 3.960 0.029 0.000 0.217 87 G C 1.594 176.201 174.900 -0.488 0.000 1.158 87 G CA 0.792 45.745 45.100 -0.247 0.000 0.771 87 G HN 0.775 nan 8.290 nan 0.000 0.545 88 A N -0.160 122.518 122.820 -0.237 0.000 1.975 88 A HA 0.148 4.486 4.320 0.029 0.000 0.215 88 A C 2.457 179.901 177.584 -0.232 0.000 1.170 88 A CA 2.018 53.981 52.037 -0.122 0.000 0.656 88 A CB -0.533 18.542 19.000 0.125 0.000 0.821 88 A HN 0.241 nan 8.150 nan 0.000 0.449 89 T N 0.442 114.848 114.554 -0.246 0.000 2.867 89 T HA 0.003 4.370 4.350 0.029 0.000 0.268 89 T C 2.154 176.707 174.700 -0.244 0.000 1.057 89 T CA 1.259 63.199 62.100 -0.266 0.000 1.136 89 T CB -0.318 68.409 68.868 -0.236 0.000 0.874 89 T HN 0.559 nan 8.240 nan 0.000 0.466 90 A N 1.159 123.824 122.820 -0.259 0.000 1.908 90 A HA -0.034 4.303 4.320 0.029 0.000 0.218 90 A C 1.863 179.453 177.584 0.010 0.000 1.181 90 A CA 1.353 53.284 52.037 -0.178 0.000 0.627 90 A CB -0.793 18.073 19.000 -0.224 0.000 0.818 90 A HN 0.442 nan 8.150 nan 0.000 0.445 91 F N 0.935 120.922 119.950 0.062 0.000 2.163 91 F HA -0.082 4.466 4.527 0.035 0.000 0.297 91 F C 2.971 178.857 175.800 0.144 0.000 1.094 91 F CA 1.092 59.206 58.000 0.191 0.000 1.290 91 F CB -1.098 38.100 39.000 0.330 0.000 1.017 91 F HN 0.360 nan 8.300 nan 0.000 0.483 92 S N -1.927 113.744 115.700 -0.049 0.000 2.436 92 S HA -0.084 4.404 4.470 0.029 0.000 0.228 92 S C 1.648 176.224 174.600 -0.040 0.000 1.014 92 S CA 1.054 59.074 58.200 -0.300 0.000 0.950 92 S CB -0.867 61.659 63.200 -1.123 0.000 0.784 92 S HN 0.340 nan 8.310 nan 0.000 0.504 93 C N 0.056 119.177 119.300 -0.297 0.000 3.757 93 C HA 0.691 5.169 4.460 0.029 0.000 0.358 93 C C 1.804 175.998 174.990 -1.326 0.000 1.484 93 C CA -0.393 58.224 59.018 -0.668 0.000 1.862 93 C CB -0.185 27.345 27.740 -0.351 0.000 2.654 93 C HN 0.781 nan 8.230 nan 0.000 0.699 94 G N 2.088 110.333 108.800 -0.925 0.000 2.143 94 G HA2 -0.235 3.742 3.960 0.029 0.000 0.248 94 G HA3 -0.235 3.742 3.960 0.029 0.000 0.248 94 G C -0.178 174.627 174.900 -0.159 0.000 0.991 94 G CA 0.718 45.420 45.100 -0.662 0.000 0.689 94 G HN 0.794 nan 8.290 nan 0.000 0.522 95 I N -3.786 116.678 120.570 -0.177 0.000 2.785 95 I HA 0.801 4.989 4.170 0.029 0.000 0.302 95 I C -0.119 175.959 176.117 -0.065 0.000 1.069 95 I CA -1.782 59.473 61.300 -0.075 0.000 1.045 95 I CB 1.503 39.440 38.000 -0.105 0.000 1.236 95 I HN -0.226 nan 8.210 nan 0.000 0.429 96 K N 2.616 122.998 120.400 -0.029 0.000 2.322 96 K HA 0.454 4.792 4.320 0.029 0.000 0.283 96 K C -0.257 176.312 176.600 -0.052 0.000 1.042 96 K CA -0.077 56.190 56.287 -0.033 0.000 0.958 96 K CB 1.365 33.864 32.500 -0.002 0.000 0.984 96 K HN 0.890 nan 8.250 nan 0.000 0.473 97 T N 1.267 115.772 114.554 -0.083 0.000 2.778 97 T HA 0.461 4.829 4.350 0.029 0.000 0.293 97 T C -1.278 173.371 174.700 -0.086 0.000 1.144 97 T CA -0.768 61.262 62.100 -0.118 0.000 1.010 97 T CB 0.431 69.142 68.868 -0.261 0.000 1.325 97 T HN 0.401 nan 8.240 nan 0.000 0.515 98 Y N 1.058 121.340 120.300 -0.030 0.000 2.304 98 Y HA 0.601 5.137 4.550 -0.023 0.000 0.327 98 Y C 0.501 176.386 175.900 -0.026 0.000 1.209 98 Y CA -1.393 56.692 58.100 -0.025 0.000 1.299 98 Y CB -0.240 38.207 38.460 -0.022 0.000 1.249 98 Y HN 0.376 nan 8.280 nan 0.000 0.519 99 N N 1.824 120.613 118.700 0.148 0.000 2.357 99 N HA 0.209 4.967 4.740 0.029 0.000 0.257 99 N C 0.739 176.332 175.510 0.138 0.000 1.250 99 N CA 1.490 54.590 53.050 0.084 0.000 0.862 99 N CB 0.648 39.173 38.487 0.065 0.000 1.066 99 N HN 1.035 nan 8.380 nan 0.000 0.468 100 A N -0.035 122.812 122.820 0.044 0.000 3.614 100 A HA -0.167 4.170 4.320 0.029 0.000 0.246 100 A C 0.654 178.220 177.584 -0.030 0.000 1.044 100 A CA 0.681 52.745 52.037 0.046 0.000 1.548 100 A CB -2.041 17.025 19.000 0.110 0.000 0.974 100 A HN 1.028 nan 8.150 nan 0.000 0.844 101 A N 0.488 123.158 122.820 -0.250 0.000 2.477 101 A HA 0.524 4.861 4.320 0.029 0.000 0.246 101 A C 0.230 177.658 177.584 -0.259 0.000 1.078 101 A CA 0.663 52.424 52.037 -0.460 0.000 0.770 101 A CB -0.031 18.332 19.000 -1.062 0.000 1.011 101 A HN 0.914 nan 8.150 nan 0.000 0.494 102 I N 2.608 123.065 120.570 -0.189 0.000 2.437 102 I HA 0.349 4.537 4.170 0.029 0.000 0.279 102 I C 1.178 177.206 176.117 -0.148 0.000 1.028 102 I CA 0.675 61.873 61.300 -0.169 0.000 1.142 102 I CB 0.085 37.992 38.000 -0.155 0.000 1.266 102 I HN 1.111 nan 8.210 nan 0.000 0.461 103 G N 5.162 113.867 108.800 -0.158 0.000 2.225 103 G HA2 -0.164 3.813 3.960 0.029 0.000 0.267 103 G HA3 -0.164 3.813 3.960 0.029 0.000 0.267 103 G C 0.062 175.008 174.900 0.078 0.000 1.024 103 G CA 0.540 45.615 45.100 -0.043 0.000 0.784 103 G HN 0.765 nan 8.290 nan 0.000 0.507 104 V N -3.849 116.021 119.914 -0.073 0.000 2.962 104 V HA 0.996 5.134 4.120 0.029 0.000 0.313 104 V C 0.457 176.467 176.094 -0.140 0.000 1.099 104 V CA -0.504 61.751 62.300 -0.075 0.000 0.971 104 V CB 1.618 33.414 31.823 -0.044 0.000 1.028 104 V HN 1.636 nan 8.190 nan 0.000 0.430 105 A N 1.364 124.137 122.820 -0.078 0.000 2.249 105 A HA 0.467 4.804 4.320 0.029 0.000 0.281 105 A C 0.961 178.546 177.584 0.002 0.000 1.127 105 A CA 0.550 52.550 52.037 -0.061 0.000 0.833 105 A CB 0.103 19.084 19.000 -0.032 0.000 1.140 105 A HN 1.142 nan 8.150 nan 0.000 0.502 106 D N -0.861 119.567 120.400 0.046 0.000 2.218 106 D HA -0.161 4.496 4.640 0.029 0.000 0.204 106 D C 0.872 177.303 176.300 0.219 0.000 0.976 106 D CA 1.703 55.812 54.000 0.182 0.000 0.853 106 D CB 0.033 40.901 40.800 0.114 0.000 0.939 106 D HN 0.583 nan 8.370 nan 0.000 0.481 107 D N -1.294 119.175 120.400 0.116 0.000 2.319 107 D HA 0.042 4.699 4.640 0.029 0.000 0.230 107 D C 0.283 176.642 176.300 0.099 0.000 1.094 107 D CA 0.231 54.281 54.000 0.083 0.000 0.856 107 D CB -0.040 40.783 40.800 0.038 0.000 0.915 107 D HN 0.025 nan 8.370 nan 0.000 0.517 108 S N -1.476 114.327 115.700 0.172 0.000 3.018 108 S HA -0.185 4.303 4.470 0.029 0.000 0.274 108 S C 0.523 175.161 174.600 0.063 0.000 1.300 108 S CA 0.998 59.297 58.200 0.166 0.000 1.179 108 S CB -2.488 60.809 63.200 0.161 0.000 1.427 108 S HN 0.838 nan 8.310 nan 0.000 0.668 109 T N 0.203 114.774 114.554 0.028 0.000 2.869 109 T HA 0.699 5.067 4.350 0.029 0.000 0.295 109 T C 0.312 174.989 174.700 -0.040 0.000 0.987 109 T CA -0.008 62.087 62.100 -0.008 0.000 1.109 109 T CB 1.556 70.416 68.868 -0.013 0.000 0.932 109 T HN 0.804 nan 8.240 nan 0.000 0.518 110 A N 2.986 125.759 122.820 -0.079 0.000 2.462 110 A HA 0.563 4.900 4.320 0.029 0.000 0.243 110 A C 0.620 178.100 177.584 -0.172 0.000 1.076 110 A CA -0.449 51.488 52.037 -0.166 0.000 0.773 110 A CB -0.323 18.480 19.000 -0.329 0.000 1.010 110 A HN 1.602 nan 8.150 nan 0.000 0.493 111 V N -0.048 119.775 119.914 -0.152 0.000 2.864 111 V HA 0.602 4.739 4.120 0.029 0.000 0.314 111 V C -0.105 175.954 176.094 -0.057 0.000 1.073 111 V CA -1.296 60.941 62.300 -0.104 0.000 0.956 111 V CB 1.456 33.218 31.823 -0.101 0.000 1.023 111 V HN 0.859 nan 8.190 nan 0.000 0.435 112 K N 2.111 122.500 120.400 -0.017 0.000 2.368 112 K HA 0.431 4.769 4.320 0.029 0.000 0.282 112 K C 0.548 177.224 176.600 0.127 0.000 1.035 112 K CA 0.206 56.538 56.287 0.075 0.000 0.973 112 K CB 0.803 33.354 32.500 0.085 0.000 0.957 112 K HN 1.129 nan 8.250 nan 0.000 0.474 113 S N 2.834 118.648 115.700 0.191 0.000 2.693 113 S HA 0.157 4.645 4.470 0.029 0.000 0.276 113 S C 1.169 175.913 174.600 0.240 0.000 1.192 113 S CA -0.773 57.531 58.200 0.173 0.000 0.994 113 S CB 0.969 64.229 63.200 0.101 0.000 1.012 113 S HN 0.635 nan 8.310 nan 0.000 0.550 114 I N 1.571 122.300 120.570 0.266 0.000 2.335 114 I HA -0.106 4.081 4.170 0.029 0.000 0.251 114 I C 1.987 178.066 176.117 -0.063 0.000 1.129 114 I CA 1.312 62.653 61.300 0.069 0.000 1.402 114 I CB -0.381 37.571 38.000 -0.079 0.000 1.069 114 I HN 0.620 nan 8.210 nan 0.000 0.424 115 V N 0.436 120.389 119.914 0.065 0.000 2.358 115 V HA -0.277 3.861 4.120 0.029 0.000 0.246 115 V C 2.366 178.513 176.094 0.087 0.000 1.047 115 V CA 2.170 64.541 62.300 0.117 0.000 1.035 115 V CB -0.728 31.273 31.823 0.296 0.000 0.658 115 V HN 0.467 nan 8.190 nan 0.000 0.452 116 E N -0.158 120.112 120.200 0.116 0.000 2.072 116 E HA -0.166 4.201 4.350 0.029 0.000 0.191 116 E C 2.160 178.788 176.600 0.045 0.000 0.985 116 E CA 1.372 57.834 56.400 0.103 0.000 0.801 116 E CB -0.170 29.617 29.700 0.144 0.000 0.750 116 E HN 0.550 nan 8.360 nan 0.000 0.452 117 I N 1.126 121.719 120.570 0.039 0.000 2.252 117 I HA -0.251 3.937 4.170 0.029 0.000 0.245 117 I C 2.534 178.579 176.117 -0.120 0.000 1.102 117 I CA 0.867 62.170 61.300 0.005 0.000 1.385 117 I CB -0.274 37.759 38.000 0.054 0.000 1.064 117 I HN 0.081 nan 8.210 nan 0.000 0.414 118 A N 0.861 123.544 122.820 -0.228 0.000 1.883 118 A HA -0.243 4.095 4.320 0.029 0.000 0.217 118 A C 2.561 179.956 177.584 -0.316 0.000 1.186 118 A CA 2.105 53.836 52.037 -0.510 0.000 0.624 118 A CB -1.028 17.657 19.000 -0.525 0.000 0.822 118 A HN 0.433 nan 8.150 nan 0.000 0.444 119 A N -0.424 122.316 122.820 -0.133 0.000 1.917 119 A HA -0.125 4.212 4.320 0.029 0.000 0.219 119 A C 2.170 179.715 177.584 -0.065 0.000 1.182 119 A CA 1.637 53.637 52.037 -0.061 0.000 0.633 119 A CB -0.667 18.342 19.000 0.015 0.000 0.819 119 A HN 0.498 nan 8.150 nan 0.000 0.448 120 L N -0.331 120.858 121.223 -0.057 0.000 2.191 120 L HA -0.145 4.213 4.340 0.029 0.000 0.212 120 L C 1.369 178.204 176.870 -0.059 0.000 1.103 120 L CA 0.967 55.786 54.840 -0.035 0.000 0.769 120 L CB -0.360 41.694 42.059 -0.009 0.000 0.908 120 L HN 0.467 nan 8.230 nan 0.000 0.438 121 N N 0.190 118.812 118.700 -0.130 0.000 2.268 121 N HA -0.045 4.712 4.740 0.029 0.000 0.204 121 N C 0.013 175.430 175.510 -0.155 0.000 1.124 121 N CA 0.046 53.008 53.050 -0.146 0.000 0.838 121 N CB 0.281 38.615 38.487 -0.255 0.000 0.994 121 N HN 0.193 nan 8.380 nan 0.000 0.489 122 N N 0.806 119.432 118.700 -0.122 0.000 2.780 122 N HA -0.139 4.618 4.740 0.029 0.000 0.248 122 N C -1.276 174.169 175.510 -0.108 0.000 1.102 122 N CA 0.434 53.434 53.050 -0.082 0.000 0.697 122 N CB -1.037 37.425 38.487 -0.042 0.000 1.028 122 N HN 0.179 nan 8.380 nan 0.000 0.554 123 I N 0.380 120.830 120.570 -0.199 0.000 2.359 123 I HA 0.270 4.457 4.170 0.029 0.000 0.294 123 I C 0.897 176.979 176.117 -0.059 0.000 0.987 123 I CA -0.652 60.527 61.300 -0.202 0.000 1.225 123 I CB 1.456 39.108 38.000 -0.579 0.000 1.366 123 I HN -0.042 nan 8.210 nan 0.000 0.466 124 K N 4.311 124.745 120.400 0.056 0.000 2.270 124 K HA 0.412 4.750 4.320 0.029 0.000 0.276 124 K C 0.180 176.909 176.600 0.214 0.000 1.023 124 K CA -0.179 56.181 56.287 0.122 0.000 0.955 124 K CB 1.176 33.749 32.500 0.122 0.000 0.975 124 K HN 0.799 nan 8.250 nan 0.000 0.471 125 T N -1.752 112.947 114.554 0.242 0.000 2.893 125 T HA 0.762 5.130 4.350 0.029 0.000 0.291 125 T C 0.011 174.919 174.700 0.347 0.000 1.028 125 T CA -1.012 61.291 62.100 0.337 0.000 0.995 125 T CB 2.156 71.234 68.868 0.349 0.000 1.051 125 T HN 0.537 nan 8.240 nan 0.000 0.470 126 G N 0.249 109.248 108.800 0.331 0.000 2.696 126 G HA2 0.617 4.595 3.960 0.029 0.000 0.295 126 G HA3 0.617 4.595 3.960 0.029 0.000 0.295 126 G C -1.839 173.230 174.900 0.281 0.000 1.398 126 G CA -0.785 44.524 45.100 0.348 0.000 0.920 126 G HN 0.881 nan 8.290 nan 0.000 0.492 127 V N 0.735 120.864 119.914 0.358 0.000 2.638 127 V HA 0.677 4.815 4.120 0.029 0.000 0.306 127 V C -0.556 175.721 176.094 0.304 0.000 1.052 127 V CA -0.634 61.825 62.300 0.265 0.000 0.885 127 V CB 1.843 33.859 31.823 0.322 0.000 0.999 127 V HN 0.665 nan 8.190 nan 0.000 0.424 128 V N 3.264 123.298 119.914 0.200 0.000 2.656 128 V HA 0.986 5.123 4.120 0.029 0.000 0.307 128 V C -0.046 176.171 176.094 0.205 0.000 1.051 128 V CA -0.316 62.115 62.300 0.219 0.000 0.893 128 V CB 1.860 33.740 31.823 0.096 0.000 0.999 128 V HN 1.102 nan 8.190 nan 0.000 0.426 129 A N 2.091 125.086 122.820 0.291 0.000 2.594 129 A HA 0.723 5.061 4.320 0.029 0.000 0.295 129 A C 0.333 178.096 177.584 0.298 0.000 1.071 129 A CA 0.216 52.399 52.037 0.243 0.000 0.685 129 A CB 1.912 21.033 19.000 0.202 0.000 1.285 129 A HN 0.998 nan 8.150 nan 0.000 0.405 130 T N -1.544 113.113 114.554 0.173 0.000 3.107 130 T HA 0.238 4.605 4.350 0.029 0.000 0.249 130 T C 0.975 175.664 174.700 -0.019 0.000 1.096 130 T CA 0.869 63.013 62.100 0.073 0.000 1.012 130 T CB -0.633 68.259 68.868 0.040 0.000 0.977 130 T HN 1.226 nan 8.240 nan 0.000 0.527 131 S N 1.287 116.998 115.700 0.018 0.000 2.646 131 S HA 0.545 5.033 4.470 0.029 0.000 0.273 131 S C 0.410 175.141 174.600 0.218 0.000 1.168 131 S CA -0.617 57.676 58.200 0.155 0.000 1.013 131 S CB 0.767 64.096 63.200 0.215 0.000 1.098 131 S HN 0.324 nan 8.310 nan 0.000 0.544 132 S N -0.792 115.081 115.700 0.289 0.000 2.563 132 S HA 0.052 4.540 4.470 0.029 0.000 0.284 132 S C 0.884 175.616 174.600 0.220 0.000 1.331 132 S CA -0.524 57.829 58.200 0.256 0.000 1.047 132 S CB -0.357 62.996 63.200 0.255 0.000 0.859 132 S HN 0.644 nan 8.310 nan 0.000 0.514 133 I N 4.198 124.912 120.570 0.240 0.000 2.916 133 I HA -0.038 4.149 4.170 0.029 0.000 0.267 133 I C 2.151 178.426 176.117 0.265 0.000 1.263 133 I CA 1.703 63.149 61.300 0.245 0.000 1.471 133 I CB -0.415 37.688 38.000 0.171 0.000 1.089 133 I HN 0.920 nan 8.210 nan 0.000 0.468 134 T N -3.294 111.348 114.554 0.147 0.000 3.107 134 T HA 0.081 4.448 4.350 0.029 0.000 0.249 134 T C 0.825 175.486 174.700 -0.065 0.000 1.096 134 T CA -0.292 61.804 62.100 -0.006 0.000 1.012 134 T CB -0.482 68.198 68.868 -0.315 0.000 0.977 134 T HN 0.217 nan 8.240 nan 0.000 0.527 135 D N 0.876 121.297 120.400 0.035 0.000 2.363 135 D HA 0.518 5.176 4.640 0.029 0.000 0.240 135 D C 1.569 177.910 176.300 0.068 0.000 1.236 135 D CA 0.413 54.457 54.000 0.073 0.000 0.927 135 D CB 0.849 41.768 40.800 0.198 0.000 1.150 135 D HN 0.112 nan 8.370 nan 0.000 0.458 136 A N 1.151 124.021 122.820 0.083 0.000 1.940 136 A HA -0.182 4.156 4.320 0.029 0.000 0.219 136 A C 2.082 179.718 177.584 0.088 0.000 1.176 136 A CA 2.275 54.344 52.037 0.054 0.000 0.631 136 A CB -0.873 18.175 19.000 0.080 0.000 0.814 136 A HN 0.678 nan 8.150 nan 0.000 0.446 137 T N 0.381 115.032 114.554 0.161 0.000 2.668 137 T HA -0.057 4.310 4.350 0.029 0.000 0.262 137 T C -0.195 174.715 174.700 0.350 0.000 1.045 137 T CA 1.550 63.800 62.100 0.250 0.000 1.152 137 T CB -1.204 67.805 68.868 0.233 0.000 0.864 137 T HN 0.449 nan 8.240 nan 0.000 0.419 138 P HA 0.014 nan 4.420 nan 0.000 0.217 138 P C 1.447 178.886 177.300 0.232 0.000 1.150 138 P CA 1.303 64.615 63.100 0.354 0.000 0.832 138 P CB -0.268 31.640 31.700 0.345 0.000 0.787 139 A N 0.201 122.990 122.820 -0.052 0.000 1.940 139 A HA -0.161 4.177 4.320 0.029 0.000 0.219 139 A C 2.411 179.719 177.584 -0.460 0.000 1.176 139 A CA 2.088 53.791 52.037 -0.557 0.000 0.631 139 A CB -1.629 17.160 19.000 -0.351 0.000 0.814 139 A HN 0.182 nan 8.150 nan 0.000 0.446 140 S N -1.066 114.536 115.700 -0.163 0.000 2.469 140 S HA -0.057 4.431 4.470 0.029 0.000 0.238 140 S C 1.132 175.556 174.600 -0.293 0.000 0.998 140 S CA 1.060 59.120 58.200 -0.232 0.000 0.957 140 S CB -0.447 62.629 63.200 -0.207 0.000 0.764 140 S HN 0.581 nan 8.310 nan 0.000 0.514 141 F N -0.062 119.877 119.950 -0.019 0.000 2.776 141 F HA 0.167 4.712 4.527 0.031 0.000 0.300 141 F C 1.395 177.291 175.800 0.160 0.000 1.116 141 F CA -0.059 58.024 58.000 0.138 0.000 1.375 141 F CB 0.034 39.220 39.000 0.309 0.000 1.109 141 F HN 0.401 nan 8.300 nan 0.000 0.585 142 Y N -2.879 117.488 120.300 0.111 0.000 2.590 142 Y HA 0.745 5.318 4.550 0.038 0.000 0.263 142 Y C 0.050 175.872 175.900 -0.130 0.000 1.069 142 Y CA -0.741 57.381 58.100 0.037 0.000 1.242 142 Y CB -0.534 37.991 38.460 0.109 0.000 1.357 142 Y HN -0.176 nan 8.280 nan 0.000 0.556 143 A N 0.821 123.321 122.820 -0.534 0.000 2.387 143 A HA 0.795 5.133 4.320 0.029 0.000 0.303 143 A C -1.522 175.647 177.584 -0.691 0.000 1.145 143 A CA -0.717 51.035 52.037 -0.475 0.000 0.801 143 A CB 0.945 19.663 19.000 -0.469 0.000 1.342 143 A HN 0.442 nan 8.150 nan 0.000 0.440 144 H N 0.088 119.117 119.070 -0.070 0.000 3.078 144 H HA 0.631 5.201 4.556 0.023 0.000 0.319 144 H C -0.564 174.730 175.328 -0.057 0.000 0.995 144 H CA 0.028 56.036 56.048 -0.067 0.000 1.417 144 H CB 1.336 31.076 29.762 -0.037 0.000 1.598 144 H HN 0.918 nan 8.280 nan 0.000 0.515 145 A N 2.859 125.682 122.820 0.006 0.000 2.475 145 A HA 0.404 4.741 4.320 0.029 0.000 0.301 145 A C 0.642 178.233 177.584 0.012 0.000 1.059 145 A CA -0.689 51.349 52.037 0.001 0.000 0.710 145 A CB 1.214 20.190 19.000 -0.040 0.000 1.288 145 A HN 0.656 nan 8.150 nan 0.000 0.408 146 L N 0.535 121.786 121.223 0.045 0.000 2.291 146 L HA 0.040 4.397 4.340 0.029 0.000 0.214 146 L C 0.678 177.627 176.870 0.131 0.000 1.120 146 L CA 0.870 55.775 54.840 0.108 0.000 0.799 146 L CB -0.027 42.093 42.059 0.102 0.000 0.925 146 L HN 0.742 nan 8.230 nan 0.000 0.446 147 N N -0.600 118.134 118.700 0.057 0.000 2.406 147 N HA 0.083 4.840 4.740 0.029 0.000 0.283 147 N C 0.612 176.121 175.510 -0.003 0.000 1.074 147 N CA -0.409 52.671 53.050 0.050 0.000 0.916 147 N CB 1.674 40.190 38.487 0.049 0.000 1.639 147 N HN 0.027 nan 8.380 nan 0.000 0.485 148 R N 1.640 122.133 120.500 -0.012 0.000 2.193 148 R HA -0.023 4.334 4.340 0.029 0.000 0.229 148 R C 1.259 177.534 176.300 -0.043 0.000 1.110 148 R CA 1.729 57.807 56.100 -0.037 0.000 0.988 148 R CB -0.430 29.858 30.300 -0.019 0.000 0.871 148 R HN 0.463 nan 8.270 nan 0.000 0.458 149 G N 1.541 110.326 108.800 -0.026 0.000 2.744 149 G HA2 -0.008 3.970 3.960 0.029 0.000 0.211 149 G HA3 -0.008 3.970 3.960 0.029 0.000 0.211 149 G C 0.841 175.721 174.900 -0.034 0.000 1.143 149 G CA -0.151 44.931 45.100 -0.028 0.000 0.788 149 G HN 0.205 nan 8.290 nan 0.000 0.534 150 L N 1.300 122.500 121.223 -0.039 0.000 2.533 150 L HA 0.233 4.591 4.340 0.029 0.000 0.239 150 L C 1.242 178.067 176.870 -0.074 0.000 1.376 150 L CA -0.206 54.611 54.840 -0.038 0.000 1.240 150 L CB 0.051 42.094 42.059 -0.027 0.000 1.487 150 L HN 0.240 nan 8.230 nan 0.000 0.419 151 E N 0.284 120.421 120.200 -0.105 0.000 2.216 151 E HA -0.154 4.214 4.350 0.029 0.000 0.192 151 E C 1.399 177.893 176.600 -0.176 0.000 0.988 151 E CA 0.740 56.993 56.400 -0.244 0.000 0.834 151 E CB 0.270 29.631 29.700 -0.566 0.000 0.772 151 E HN 0.646 nan 8.360 nan 0.000 0.479 152 E N 0.924 121.117 120.200 -0.011 0.000 2.150 152 E HA -0.198 4.170 4.350 0.029 0.000 0.193 152 E C 1.989 178.542 176.600 -0.078 0.000 0.985 152 E CA 0.715 57.110 56.400 -0.009 0.000 0.814 152 E CB 0.043 29.768 29.700 0.041 0.000 0.752 152 E HN 0.266 nan 8.360 nan 0.000 0.466 153 E N 1.154 121.319 120.200 -0.058 0.000 2.072 153 E HA -0.176 4.192 4.350 0.029 0.000 0.191 153 E C 2.060 178.621 176.600 -0.064 0.000 0.985 153 E CA 0.737 57.107 56.400 -0.049 0.000 0.801 153 E CB 0.002 29.685 29.700 -0.029 0.000 0.750 153 E HN 0.210 nan 8.360 nan 0.000 0.452 154 I N 1.075 121.588 120.570 -0.094 0.000 2.226 154 I HA -0.256 3.931 4.170 0.029 0.000 0.245 154 I C 2.600 178.693 176.117 -0.039 0.000 1.100 154 I CA 1.003 62.249 61.300 -0.089 0.000 1.374 154 I CB -0.347 37.561 38.000 -0.153 0.000 1.057 154 I HN 0.215 nan 8.210 nan 0.000 0.413 155 A N 0.330 123.019 122.820 -0.219 0.000 1.908 155 A HA -0.286 4.051 4.320 0.029 0.000 0.218 155 A C 2.278 179.687 177.584 -0.292 0.000 1.181 155 A CA 2.044 53.762 52.037 -0.532 0.000 0.627 155 A CB -0.617 17.691 19.000 -1.153 0.000 0.818 155 A HN 0.389 nan 8.150 nan 0.000 0.445 156 M N 0.126 119.622 119.600 -0.172 0.000 2.159 156 M HA -0.122 4.375 4.480 0.029 0.000 0.263 156 M C 1.038 177.351 176.300 0.021 0.000 1.063 156 M CA 1.869 57.136 55.300 -0.055 0.000 1.110 156 M CB -0.564 32.015 32.600 -0.035 0.000 1.374 156 M HN 0.359 nan 8.290 nan 0.000 0.411 157 D N -0.305 120.124 120.400 0.047 0.000 2.221 157 D HA -0.206 4.452 4.640 0.029 0.000 0.204 157 D C 1.828 178.234 176.300 0.177 0.000 0.982 157 D CA 1.376 55.444 54.000 0.114 0.000 0.857 157 D CB -0.389 40.471 40.800 0.100 0.000 0.934 157 D HN 0.427 nan 8.370 nan 0.000 0.475 158 M N 0.739 120.434 119.600 0.158 0.000 2.202 158 M HA -0.153 4.345 4.480 0.029 0.000 0.262 158 M C 1.969 178.294 176.300 0.042 0.000 1.063 158 M CA 1.597 56.896 55.300 -0.002 0.000 1.097 158 M CB -0.597 31.871 32.600 -0.220 0.000 1.382 158 M HN 0.065 nan 8.290 nan 0.000 0.413 159 T N -1.684 112.916 114.554 0.077 0.000 2.995 159 T HA -0.091 4.276 4.350 0.029 0.000 0.269 159 T C 1.186 175.966 174.700 0.134 0.000 1.091 159 T CA 1.266 63.431 62.100 0.108 0.000 1.128 159 T CB -0.661 68.263 68.868 0.092 0.000 0.891 159 T HN 0.743 nan 8.240 nan 0.000 0.492 160 E N 0.824 121.103 120.200 0.132 0.000 2.476 160 E HA 0.310 4.677 4.350 0.029 0.000 0.196 160 E C 0.653 177.351 176.600 0.162 0.000 1.029 160 E CA -0.355 56.127 56.400 0.136 0.000 0.896 160 E CB 0.278 30.050 29.700 0.119 0.000 1.012 160 E HN 0.354 nan 8.360 nan 0.000 0.475 161 S N 0.952 116.763 115.700 0.186 0.000 2.652 161 S HA 0.096 4.583 4.470 0.029 0.000 0.270 161 S C 0.070 174.797 174.600 0.212 0.000 1.243 161 S CA -0.400 57.926 58.200 0.210 0.000 0.999 161 S CB 1.075 64.416 63.200 0.235 0.000 0.973 161 S HN 0.145 nan 8.310 nan 0.000 0.544 162 D N 1.255 121.777 120.400 0.203 0.000 2.339 162 D HA 0.207 4.865 4.640 0.029 0.000 0.217 162 D C 0.248 176.673 176.300 0.207 0.000 1.050 162 D CA -0.079 54.026 54.000 0.175 0.000 0.856 162 D CB -0.273 40.608 40.800 0.136 0.000 0.922 162 D HN 0.293 nan 8.370 nan 0.000 0.518 163 L N 1.442 122.829 121.223 0.274 0.000 2.559 163 L HA -0.048 4.309 4.340 0.029 0.000 0.282 163 L C 0.785 177.861 176.870 0.343 0.000 1.232 163 L CA 0.711 55.752 54.840 0.336 0.000 0.885 163 L CB 0.708 42.986 42.059 0.364 0.000 1.131 163 L HN 0.089 nan 8.230 nan 0.000 0.498 164 D N 2.527 123.114 120.400 0.312 0.000 2.423 164 D HA 0.097 4.754 4.640 0.029 0.000 0.212 164 D C -0.329 176.170 176.300 0.332 0.000 1.060 164 D CA 0.670 54.806 54.000 0.225 0.000 0.872 164 D CB 0.902 41.855 40.800 0.255 0.000 1.012 164 D HN 0.263 nan 8.370 nan 0.000 0.503 165 F N 1.507 121.609 119.950 0.252 0.000 2.596 165 F HA 0.410 4.955 4.527 0.029 0.000 0.311 165 F C -1.873 174.080 175.800 0.255 0.000 1.116 165 F CA -1.146 56.930 58.000 0.127 0.000 0.957 165 F CB 1.478 40.521 39.000 0.072 0.000 1.250 165 F HN -0.228 nan 8.300 nan 0.000 0.444 166 F N 3.284 123.033 119.950 -0.335 0.000 2.645 166 F HA 0.973 5.522 4.527 0.036 0.000 0.310 166 F C -1.632 173.995 175.800 -0.289 0.000 1.102 166 F CA -1.250 56.662 58.000 -0.146 0.000 0.952 166 F CB 1.504 40.447 39.000 -0.094 0.000 1.326 166 F HN 0.695 nan 8.300 nan 0.000 0.456 167 A N 1.434 124.416 122.820 0.270 0.000 2.465 167 A HA 0.914 5.252 4.320 0.029 0.000 0.292 167 A C -0.521 177.356 177.584 0.487 0.000 1.041 167 A CA -0.012 52.222 52.037 0.329 0.000 0.718 167 A CB 1.016 20.191 19.000 0.292 0.000 1.266 167 A HN 2.280 nan 8.150 nan 0.000 0.403 168 G N 0.054 109.106 108.800 0.419 0.000 2.335 168 G HA2 0.639 4.617 3.960 0.029 0.000 0.291 168 G HA3 0.639 4.617 3.960 0.029 0.000 0.291 168 G C 0.053 175.030 174.900 0.129 0.000 1.261 168 G CA 0.379 45.646 45.100 0.278 0.000 0.871 168 G HN 1.566 nan 8.290 nan 0.000 0.491 169 G N -2.073 106.789 108.800 0.103 0.000 2.510 169 G HA2 0.610 4.588 3.960 0.029 0.000 0.280 169 G HA3 0.610 4.588 3.960 0.029 0.000 0.280 169 G C 1.056 176.089 174.900 0.222 0.000 1.386 169 G CA 0.640 45.810 45.100 0.118 0.000 1.047 169 G HN 2.346 nan 8.290 nan 0.000 0.527 170 G N -2.018 106.945 108.800 0.271 0.000 2.135 170 G HA2 -0.106 3.872 3.960 0.029 0.000 0.183 170 G HA3 -0.106 3.872 3.960 0.029 0.000 0.183 170 G C 0.988 176.171 174.900 0.470 0.000 1.004 170 G CA 0.598 45.979 45.100 0.468 0.000 0.677 170 G HN 1.091 nan 8.290 nan 0.000 0.512 171 L N 0.902 122.276 121.223 0.251 0.000 2.127 171 L HA 0.016 4.374 4.340 0.029 0.000 0.211 171 L C 2.316 179.301 176.870 0.192 0.000 1.089 171 L CA 2.828 57.790 54.840 0.202 0.000 0.757 171 L CB -0.439 41.669 42.059 0.083 0.000 0.899 171 L HN 0.321 nan 8.230 nan 0.000 0.434 172 N N -0.926 117.792 118.700 0.030 0.000 2.205 172 N HA -0.238 4.519 4.740 0.029 0.000 0.186 172 N C 1.644 177.025 175.510 -0.215 0.000 1.015 172 N CA 1.736 54.687 53.050 -0.165 0.000 0.862 172 N CB -0.474 37.788 38.487 -0.375 0.000 0.986 172 N HN 0.547 nan 8.380 nan 0.000 0.429 173 Y N -1.328 119.028 120.300 0.094 0.000 2.571 173 Y HA 0.032 4.602 4.550 0.032 0.000 0.294 173 Y C 1.272 177.027 175.900 -0.241 0.000 1.141 173 Y CA 0.430 58.476 58.100 -0.090 0.000 1.308 173 Y CB -0.206 38.150 38.460 -0.173 0.000 1.002 173 Y HN 0.018 nan 8.280 nan 0.000 0.551 174 F N -1.874 118.125 119.950 0.082 0.000 2.717 174 F HA 0.057 4.607 4.527 0.038 0.000 0.297 174 F C 1.894 177.700 175.800 0.011 0.000 1.113 174 F CA 0.847 58.871 58.000 0.039 0.000 1.319 174 F CB 0.295 39.309 39.000 0.024 0.000 1.097 174 F HN -0.011 nan 8.300 nan 0.000 0.595 175 T N -4.046 110.597 114.554 0.149 0.000 2.993 175 T HA 0.225 4.593 4.350 0.029 0.000 0.260 175 T C 0.518 175.230 174.700 0.020 0.000 0.939 175 T CA -0.265 61.882 62.100 0.077 0.000 0.886 175 T CB -0.004 68.906 68.868 0.071 0.000 1.209 175 T HN -0.071 nan 8.240 nan 0.000 0.518 176 K N 1.866 122.258 120.400 -0.014 0.000 2.682 176 K HA 0.471 4.808 4.320 0.029 0.000 0.189 176 K C -0.723 175.841 176.600 -0.060 0.000 1.062 176 K CA -0.334 55.927 56.287 -0.043 0.000 0.997 176 K CB 1.211 33.671 32.500 -0.068 0.000 1.405 176 K HN 0.207 nan 8.250 nan 0.000 0.588 177 R N 0.660 121.140 120.500 -0.033 0.000 2.732 177 R HA 0.310 4.668 4.340 0.029 0.000 0.278 177 R C 0.929 177.217 176.300 -0.020 0.000 0.976 177 R CA -0.981 55.102 56.100 -0.029 0.000 0.963 177 R CB 1.078 31.367 30.300 -0.019 0.000 1.150 177 R HN -0.011 nan 8.270 nan 0.000 0.478 178 K N 1.302 121.693 120.400 -0.015 0.000 2.074 178 K HA -0.172 4.165 4.320 0.029 0.000 0.209 178 K C 1.042 177.638 176.600 -0.007 0.000 1.048 178 K CA 1.895 58.176 56.287 -0.010 0.000 0.926 178 K CB -0.164 32.333 32.500 -0.005 0.000 0.713 178 K HN 0.690 nan 8.250 nan 0.000 0.444 179 D N 0.295 120.692 120.400 -0.005 0.000 2.349 179 D HA -0.062 4.595 4.640 0.029 0.000 0.224 179 D C 0.017 176.316 176.300 -0.001 0.000 1.029 179 D CA 0.108 54.107 54.000 -0.002 0.000 0.879 179 D CB -0.085 40.714 40.800 -0.001 0.000 0.906 179 D HN 0.088 nan 8.370 nan 0.000 0.528 180 K N -0.607 119.792 120.400 -0.002 0.000 3.130 180 K HA -0.211 4.127 4.320 0.029 0.000 0.282 180 K C -0.333 176.271 176.600 0.007 0.000 1.145 180 K CA 0.732 57.019 56.287 0.000 0.000 0.831 180 K CB -1.350 31.149 32.500 -0.000 0.000 1.226 180 K HN 0.389 nan 8.250 nan 0.000 0.478 181 K N 1.157 121.562 120.400 0.009 0.000 2.154 181 K HA 0.111 4.449 4.320 0.029 0.000 0.264 181 K C -0.006 176.611 176.600 0.028 0.000 1.008 181 K CA -0.538 55.759 56.287 0.017 0.000 0.937 181 K CB 0.641 33.151 32.500 0.016 0.000 1.002 181 K HN -0.024 nan 8.250 nan 0.000 0.469 182 D N 2.236 122.658 120.400 0.036 0.000 2.485 182 D HA 0.083 4.740 4.640 0.029 0.000 0.221 182 D C 0.529 176.872 176.300 0.071 0.000 1.112 182 D CA -0.334 53.698 54.000 0.052 0.000 0.911 182 D CB 0.737 41.561 40.800 0.040 0.000 1.019 182 D HN 0.169 nan 8.370 nan 0.000 0.516 183 V N 4.018 123.995 119.914 0.106 0.000 2.759 183 V HA -0.167 3.971 4.120 0.029 0.000 0.256 183 V C 2.376 178.566 176.094 0.160 0.000 1.080 183 V CA 0.999 63.385 62.300 0.142 0.000 1.101 183 V CB -0.478 31.452 31.823 0.178 0.000 0.698 183 V HN 0.622 nan 8.190 nan 0.000 0.477 184 L N 0.292 121.596 121.223 0.134 0.000 2.083 184 L HA -0.139 4.219 4.340 0.029 0.000 0.209 184 L C 2.767 179.665 176.870 0.048 0.000 1.083 184 L CA 1.536 56.411 54.840 0.058 0.000 0.752 184 L CB -0.827 41.245 42.059 0.021 0.000 0.899 184 L HN 0.380 nan 8.230 nan 0.000 0.433 185 A N 0.472 123.324 122.820 0.052 0.000 1.933 185 A HA -0.169 4.168 4.320 0.029 0.000 0.218 185 A C 2.199 179.818 177.584 0.060 0.000 1.175 185 A CA 1.434 53.498 52.037 0.046 0.000 0.628 185 A CB -0.573 18.450 19.000 0.039 0.000 0.814 185 A HN 0.360 nan 8.150 nan 0.000 0.444 186 I N -0.492 120.119 120.570 0.069 0.000 2.202 186 I HA -0.246 3.942 4.170 0.029 0.000 0.242 186 I C 2.369 178.548 176.117 0.104 0.000 1.091 186 I CA 1.062 62.409 61.300 0.079 0.000 1.368 186 I CB -0.414 37.632 38.000 0.077 0.000 1.058 186 I HN 0.279 nan 8.210 nan 0.000 0.410 187 L N 0.621 121.904 121.223 0.100 0.000 2.042 187 L HA -0.229 4.128 4.340 0.029 0.000 0.210 187 L C 2.559 179.566 176.870 0.228 0.000 1.076 187 L CA 1.609 56.530 54.840 0.134 0.000 0.749 187 L CB -0.571 41.452 42.059 -0.060 0.000 0.893 187 L HN 0.178 nan 8.230 nan 0.000 0.432 188 K N -0.105 120.376 120.400 0.136 0.000 2.147 188 K HA -0.108 4.230 4.320 0.029 0.000 0.205 188 K C 2.044 178.704 176.600 0.100 0.000 1.049 188 K CA 1.176 57.532 56.287 0.115 0.000 0.936 188 K CB -0.440 32.093 32.500 0.056 0.000 0.722 188 K HN 0.403 nan 8.250 nan 0.000 0.446 189 G N 0.951 109.807 108.800 0.093 0.000 2.509 189 G HA2 -0.177 3.801 3.960 0.029 0.000 0.218 189 G HA3 -0.177 3.801 3.960 0.029 0.000 0.218 189 G C 1.015 175.969 174.900 0.090 0.000 1.124 189 G CA 0.472 45.618 45.100 0.076 0.000 0.776 189 G HN 0.203 nan 8.290 nan 0.000 0.547 190 N N 0.097 118.881 118.700 0.140 0.000 2.251 190 N HA 0.165 4.922 4.740 0.029 0.000 0.217 190 N C 0.725 176.299 175.510 0.107 0.000 1.124 190 N CA -0.030 53.112 53.050 0.152 0.000 0.843 190 N CB 0.467 39.100 38.487 0.243 0.000 1.024 190 N HN 0.411 nan 8.380 nan 0.000 0.501 191 Q N -1.761 118.083 119.800 0.073 0.000 2.400 191 Q HA -0.167 4.191 4.340 0.029 0.000 0.206 191 Q C -0.823 175.128 176.000 -0.081 0.000 0.638 191 Q CA 0.433 56.227 55.803 -0.015 0.000 1.330 191 Q CB -1.816 26.885 28.738 -0.062 0.000 1.274 191 Q HN 0.265 nan 8.270 nan 0.000 0.870 192 F N 1.274 121.217 119.950 -0.011 0.000 2.456 192 F HA 0.187 4.733 4.527 0.031 0.000 0.358 192 F C 1.187 176.916 175.800 -0.120 0.000 1.095 192 F CA 0.535 58.492 58.000 -0.073 0.000 1.216 192 F CB 1.125 40.086 39.000 -0.065 0.000 1.125 192 F HN -0.252 nan 8.300 nan 0.000 0.549 193 T N 5.423 119.967 114.554 -0.016 0.000 2.845 193 T HA 0.485 4.853 4.350 0.029 0.000 0.288 193 T C -0.211 174.362 174.700 -0.212 0.000 0.980 193 T CA -0.402 61.632 62.100 -0.110 0.000 1.071 193 T CB 0.657 69.423 68.868 -0.171 0.000 0.941 193 T HN 0.141 nan 8.240 nan 0.000 0.487 194 I N 3.820 124.258 120.570 -0.221 0.000 2.465 194 I HA 0.402 4.589 4.170 0.029 0.000 0.291 194 I C -0.097 175.836 176.117 -0.308 0.000 1.014 194 I CA -0.878 60.233 61.300 -0.315 0.000 1.093 194 I CB 1.801 39.675 38.000 -0.211 0.000 1.267 194 I HN 0.547 nan 8.210 nan 0.000 0.431 195 N N 3.951 122.404 118.700 -0.412 0.000 2.399 195 N HA 0.297 5.054 4.740 0.029 0.000 0.280 195 N C 0.215 175.665 175.510 -0.100 0.000 1.008 195 N CA -0.167 52.733 53.050 -0.249 0.000 0.894 195 N CB 1.827 40.118 38.487 -0.328 0.000 1.273 195 N HN 0.679 nan 8.380 nan 0.000 0.486 196 T N -0.652 113.878 114.554 -0.041 0.000 3.129 196 T HA 0.191 4.559 4.350 0.029 0.000 0.267 196 T C 0.776 175.492 174.700 0.027 0.000 1.018 196 T CA 0.005 62.103 62.100 -0.004 0.000 0.903 196 T CB 0.110 68.965 68.868 -0.021 0.000 1.067 196 T HN 0.327 nan 8.240 nan 0.000 0.549 197 T N 1.616 116.199 114.554 0.048 0.000 3.053 197 T HA 0.713 5.080 4.350 0.029 0.000 0.236 197 T C 0.676 175.415 174.700 0.064 0.000 0.996 197 T CA 0.517 62.645 62.100 0.046 0.000 1.185 197 T CB 0.185 69.074 68.868 0.036 0.000 0.892 197 T HN 0.683 nan 8.240 nan 0.000 0.432 198 A N 0.049 122.935 122.820 0.110 0.000 2.597 198 A HA 0.636 4.974 4.320 0.029 0.000 0.292 198 A C -1.641 176.009 177.584 0.111 0.000 1.057 198 A CA -0.829 51.261 52.037 0.088 0.000 0.674 198 A CB 0.319 19.350 19.000 0.052 0.000 1.278 198 A HN 0.276 nan 8.150 nan 0.000 0.416 199 L N 2.087 123.283 121.223 -0.045 0.000 2.499 199 L HA 0.315 4.673 4.340 0.029 0.000 0.273 199 L C 1.085 177.911 176.870 -0.074 0.000 1.195 199 L CA 0.354 55.009 54.840 -0.309 0.000 0.882 199 L CB 0.860 42.743 42.059 -0.294 0.000 1.133 199 L HN 1.007 nan 8.230 nan 0.000 0.483 200 T N -1.035 113.533 114.554 0.022 0.000 2.937 200 T HA 0.349 4.717 4.350 0.029 0.000 0.283 200 T C -0.227 174.518 174.700 0.076 0.000 1.012 200 T CA -1.156 61.004 62.100 0.100 0.000 0.997 200 T CB 1.579 70.557 68.868 0.183 0.000 1.136 200 T HN 0.324 nan 8.240 nan 0.000 0.551 201 D N -0.050 120.395 120.400 0.075 0.000 2.361 201 D HA 0.121 4.779 4.640 0.029 0.000 0.239 201 D C 0.700 177.094 176.300 0.156 0.000 1.200 201 D CA -0.468 53.587 54.000 0.092 0.000 0.915 201 D CB 0.381 41.221 40.800 0.066 0.000 1.170 201 D HN 0.498 nan 8.370 nan 0.000 0.444 202 F N 1.588 121.556 119.950 0.029 0.000 2.216 202 F HA -0.214 4.330 4.527 0.029 0.000 0.300 202 F C 2.340 178.179 175.800 0.065 0.000 1.085 202 F CA 1.531 59.563 58.000 0.053 0.000 1.326 202 F CB -0.382 38.631 39.000 0.022 0.000 1.027 202 F HN 0.289 nan 8.300 nan 0.000 0.497 203 S N -1.467 114.172 115.700 -0.102 0.000 2.442 203 S HA -0.142 4.345 4.470 0.029 0.000 0.236 203 S C 1.988 176.490 174.600 -0.164 0.000 1.007 203 S CA 1.224 59.309 58.200 -0.192 0.000 0.965 203 S CB -0.825 62.340 63.200 -0.059 0.000 0.773 203 S HN 0.323 nan 8.310 nan 0.000 0.504 204 S N 1.548 117.196 115.700 -0.086 0.000 2.496 204 S HA 0.275 4.762 4.470 0.029 0.000 0.224 204 S C 1.537 176.095 174.600 -0.069 0.000 0.996 204 S CA 0.779 58.949 58.200 -0.050 0.000 0.927 204 S CB -0.372 62.836 63.200 0.013 0.000 0.774 204 S HN 0.873 nan 8.310 nan 0.000 0.524 205 I N -2.931 117.576 120.570 -0.105 0.000 4.439 205 I HA 0.524 4.712 4.170 0.029 0.000 0.331 205 I C 1.656 177.759 176.117 -0.022 0.000 1.345 205 I CA -0.049 61.220 61.300 -0.052 0.000 1.193 205 I CB -0.028 37.982 38.000 0.017 0.000 1.221 205 I HN 0.044 nan 8.210 nan 0.000 0.429 206 A N 1.250 123.864 122.820 -0.344 0.000 2.076 206 A HA -0.075 4.262 4.320 0.029 0.000 0.220 206 A C 2.164 179.681 177.584 -0.111 0.000 1.160 206 A CA 2.102 53.868 52.037 -0.453 0.000 0.653 206 A CB -0.530 17.964 19.000 -0.844 0.000 0.801 206 A HN 0.498 nan 8.150 nan 0.000 0.455 207 S N -0.343 115.319 115.700 -0.063 0.000 2.539 207 S HA 0.111 4.598 4.470 0.029 0.000 0.221 207 S C 0.337 174.951 174.600 0.023 0.000 0.987 207 S CA -0.575 57.607 58.200 -0.030 0.000 0.929 207 S CB -0.183 62.988 63.200 -0.048 0.000 0.832 207 S HN 0.690 nan 8.310 nan 0.000 0.492 208 N N 1.356 120.121 118.700 0.108 0.000 2.503 208 N HA 0.188 4.946 4.740 0.029 0.000 0.267 208 N C 1.074 176.700 175.510 0.193 0.000 1.214 208 N CA -0.413 52.710 53.050 0.122 0.000 0.959 208 N CB 0.549 39.084 38.487 0.080 0.000 1.142 208 N HN -0.012 nan 8.380 nan 0.000 0.455 209 R N 1.567 122.118 120.500 0.085 0.000 2.080 209 R HA 0.130 4.487 4.340 0.029 0.000 0.222 209 R C -0.400 175.968 176.300 0.114 0.000 1.107 209 R CA 1.615 57.744 56.100 0.047 0.000 0.980 209 R CB 0.279 30.561 30.300 -0.030 0.000 0.879 209 R HN 0.515 nan 8.270 nan 0.000 0.439 210 K N -0.863 119.522 120.400 -0.026 0.000 2.508 210 K HA 0.397 4.735 4.320 0.029 0.000 0.260 210 K C -1.541 174.837 176.600 -0.370 0.000 0.949 210 K CA -1.106 55.025 56.287 -0.260 0.000 0.834 210 K CB 2.189 34.046 32.500 -1.071 0.000 1.365 210 K HN -0.065 nan 8.250 nan 0.000 0.437 211 M N 0.772 120.080 119.600 -0.485 0.000 2.326 211 M HA 0.509 5.007 4.480 0.029 0.000 0.292 211 M C -1.491 174.299 176.300 -0.849 0.000 1.081 211 M CA -0.181 54.717 55.300 -0.670 0.000 0.919 211 M CB 2.310 34.295 32.600 -1.025 0.000 1.634 211 M HN 0.663 nan 8.290 nan 0.000 0.451 212 G N 3.631 111.817 108.800 -1.024 0.000 2.617 212 G HA2 0.713 4.691 3.960 0.029 0.000 0.306 212 G HA3 0.713 4.691 3.960 0.029 0.000 0.306 212 G C -2.049 172.079 174.900 -1.287 0.000 1.360 212 G CA -0.365 43.640 45.100 -1.826 0.000 0.983 212 G HN 0.533 nan 8.290 nan 0.000 0.496 213 F N 1.285 120.722 119.950 -0.855 0.000 2.449 213 F HA 0.515 5.059 4.527 0.028 0.000 0.342 213 F C 0.162 175.875 175.800 -0.146 0.000 1.127 213 F CA -0.665 57.120 58.000 -0.358 0.000 0.975 213 F CB 2.299 41.181 39.000 -0.196 0.000 1.146 213 F HN 0.074 nan 8.300 nan 0.000 0.444 214 L N 5.782 127.035 121.223 0.051 0.000 2.384 214 L HA 0.377 4.735 4.340 0.029 0.000 0.261 214 L C 0.138 177.042 176.870 0.056 0.000 1.024 214 L CA -0.035 54.841 54.840 0.059 0.000 0.899 214 L CB 1.033 43.065 42.059 -0.044 0.000 1.243 214 L HN 0.734 nan 8.230 nan 0.000 0.449 215 L N 2.239 123.493 121.223 0.051 0.000 2.728 215 L HA 0.541 4.898 4.340 0.029 0.000 0.238 215 L C 0.594 177.449 176.870 -0.024 0.000 1.143 215 L CA 0.067 54.913 54.840 0.010 0.000 0.937 215 L CB 0.369 42.409 42.059 -0.031 0.000 1.225 215 L HN 0.606 nan 8.230 nan 0.000 0.507 216 A N -1.152 121.669 122.820 0.003 0.000 2.606 216 A HA 0.416 4.753 4.320 0.029 0.000 0.293 216 A C -0.416 177.199 177.584 0.050 0.000 1.082 216 A CA -0.523 51.522 52.037 0.013 0.000 0.685 216 A CB 1.177 20.177 19.000 0.001 0.000 1.284 216 A HN -0.047 nan 8.150 nan 0.000 0.408 217 D N 0.197 120.621 120.400 0.040 0.000 2.117 217 D HA -0.032 4.626 4.640 0.029 0.000 0.198 217 D C 0.933 177.273 176.300 0.066 0.000 0.982 217 D CA 1.640 55.661 54.000 0.035 0.000 0.828 217 D CB 0.488 41.288 40.800 0.000 0.000 0.967 217 D HN 0.571 nan 8.370 nan 0.000 0.464 218 E N -0.088 120.168 120.200 0.094 0.000 4.266 218 E HA 0.510 4.878 4.350 0.029 0.000 0.262 218 E C 0.053 176.777 176.600 0.207 0.000 0.941 218 E CA -0.466 56.038 56.400 0.174 0.000 1.317 218 E CB -0.340 29.434 29.700 0.124 0.000 2.138 218 E HN -0.033 nan 8.360 nan 0.000 0.463 219 A N 1.816 124.774 122.820 0.230 0.000 2.366 219 A HA 0.339 4.676 4.320 0.029 0.000 0.249 219 A C 0.616 178.287 177.584 0.146 0.000 1.084 219 A CA -0.267 51.939 52.037 0.281 0.000 0.794 219 A CB -0.006 19.317 19.000 0.540 0.000 1.034 219 A HN 0.295 nan 8.150 nan 0.000 0.491 220 M N 0.845 120.481 119.600 0.059 0.000 2.232 220 M HA 0.175 4.672 4.480 0.029 0.000 0.321 220 M C -2.042 174.265 176.300 0.012 0.000 1.101 220 M CA -1.748 53.511 55.300 -0.068 0.000 1.181 220 M CB -1.052 31.387 32.600 -0.270 0.000 1.432 220 M HN 0.336 nan 8.290 nan 0.000 0.457 221 P HA 0.063 nan 4.420 nan 0.000 0.269 221 P C -0.212 177.111 177.300 0.038 0.000 1.217 221 P CA -0.094 63.014 63.100 0.014 0.000 0.783 221 P CB 0.130 31.822 31.700 -0.013 0.000 0.898 222 T N -0.975 113.607 114.554 0.046 0.000 2.813 222 T HA 0.117 4.485 4.350 0.029 0.000 0.297 222 T C 1.486 176.216 174.700 0.050 0.000 1.036 222 T CA -0.560 61.582 62.100 0.070 0.000 1.044 222 T CB 0.142 68.974 68.868 -0.061 0.000 0.993 222 T HN 0.105 nan 8.240 nan 0.000 0.535 223 M N 0.559 120.211 119.600 0.086 0.000 2.108 223 M HA -0.082 4.416 4.480 0.029 0.000 0.261 223 M C 2.202 178.525 176.300 0.037 0.000 1.066 223 M CA 1.720 57.060 55.300 0.067 0.000 1.107 223 M CB -1.563 31.090 32.600 0.088 0.000 1.356 223 M HN 0.799 nan 8.290 nan 0.000 0.406 224 E N -0.211 120.000 120.200 0.019 0.000 2.204 224 E HA -0.156 4.212 4.350 0.029 0.000 0.195 224 E C 1.353 177.942 176.600 -0.018 0.000 0.990 224 E CA 0.694 57.090 56.400 -0.008 0.000 0.821 224 E CB 0.050 29.724 29.700 -0.043 0.000 0.750 224 E HN 0.331 nan 8.360 nan 0.000 0.477 225 K N -0.564 119.822 120.400 -0.023 0.000 2.387 225 K HA 0.113 4.450 4.320 0.029 0.000 0.198 225 K C 0.623 177.220 176.600 -0.005 0.000 1.022 225 K CA 0.513 56.788 56.287 -0.019 0.000 1.128 225 K CB 1.351 33.834 32.500 -0.028 0.000 0.853 225 K HN 0.224 nan 8.250 nan 0.000 0.523 226 G N 2.014 110.817 108.800 0.005 0.000 2.141 226 G HA2 -0.264 3.713 3.960 0.029 0.000 0.195 226 G HA3 -0.264 3.713 3.960 0.029 0.000 0.195 226 G C 0.717 175.626 174.900 0.015 0.000 1.012 226 G CA 0.274 45.381 45.100 0.011 0.000 0.696 226 G HN 0.346 nan 8.290 nan 0.000 0.508 227 R N 0.352 120.865 120.500 0.021 0.000 2.120 227 R HA 0.229 4.587 4.340 0.029 0.000 0.234 227 R C 2.232 178.567 176.300 0.059 0.000 1.123 227 R CA 2.102 58.218 56.100 0.027 0.000 0.975 227 R CB -0.438 29.882 30.300 0.033 0.000 0.866 227 R HN 1.799 nan 8.270 nan 0.000 0.446 228 G N 0.428 109.260 108.800 0.053 0.000 2.582 228 G HA2 -0.424 3.553 3.960 0.029 0.000 0.288 228 G HA3 -0.424 3.553 3.960 0.029 0.000 0.288 228 G C 0.136 175.077 174.900 0.069 0.000 1.247 228 G CA 0.409 45.539 45.100 0.050 0.000 0.972 228 G HN 0.476 nan 8.290 nan 0.000 0.557 229 N N 0.646 119.375 118.700 0.048 0.000 2.362 229 N HA 0.234 4.991 4.740 0.029 0.000 0.211 229 N C 1.532 177.052 175.510 0.016 0.000 1.170 229 N CA 0.863 53.923 53.050 0.017 0.000 0.828 229 N CB -0.481 37.992 38.487 -0.024 0.000 1.034 229 N HN 0.517 nan 8.380 nan 0.000 0.475 230 F N 0.568 120.487 119.950 -0.051 0.000 2.063 230 F HA -0.259 4.285 4.527 0.028 0.000 0.298 230 F C 1.798 177.557 175.800 -0.068 0.000 1.109 230 F CA 1.368 59.328 58.000 -0.066 0.000 1.212 230 F CB -0.433 38.540 39.000 -0.046 0.000 0.973 230 F HN 0.191 nan 8.300 nan 0.000 0.480 231 L N 0.091 121.234 121.223 -0.134 0.000 2.017 231 L HA -0.181 4.177 4.340 0.029 0.000 0.208 231 L C 2.478 179.156 176.870 -0.320 0.000 1.073 231 L CA 2.277 56.958 54.840 -0.264 0.000 0.745 231 L CB -1.260 40.803 42.059 0.007 0.000 0.894 231 L HN 0.208 nan 8.230 nan 0.000 0.432 232 S N -0.435 115.128 115.700 -0.228 0.000 2.356 232 S HA -0.123 4.364 4.470 0.029 0.000 0.223 232 S C 2.070 176.511 174.600 -0.266 0.000 1.032 232 S CA 1.085 59.148 58.200 -0.229 0.000 1.005 232 S CB -0.560 62.536 63.200 -0.172 0.000 0.867 232 S HN 0.666 nan 8.310 nan 0.000 0.449 233 A N 1.502 124.160 122.820 -0.269 0.000 1.902 233 A HA 0.102 4.439 4.320 0.029 0.000 0.217 233 A C 2.335 179.712 177.584 -0.345 0.000 1.181 233 A CA 1.732 53.611 52.037 -0.264 0.000 0.623 233 A CB -1.062 17.813 19.000 -0.208 0.000 0.818 233 A HN 0.516 nan 8.150 nan 0.000 0.443 234 A N -1.181 121.328 122.820 -0.518 0.000 1.969 234 A HA -0.047 4.291 4.320 0.029 0.000 0.218 234 A C 2.277 179.643 177.584 -0.362 0.000 1.169 234 A CA 2.196 53.934 52.037 -0.498 0.000 0.635 234 A CB -1.087 17.376 19.000 -0.895 0.000 0.810 234 A HN 0.429 nan 8.150 nan 0.000 0.445 235 T N -0.126 114.202 114.554 -0.377 0.000 2.777 235 T HA -0.106 4.261 4.350 0.029 0.000 0.266 235 T C 1.616 176.061 174.700 -0.425 0.000 1.040 235 T CA 1.361 63.244 62.100 -0.363 0.000 1.141 235 T CB -0.353 68.332 68.868 -0.306 0.000 0.868 235 T HN 0.412 nan 8.240 nan 0.000 0.444 236 D N 0.834 121.012 120.400 -0.370 0.000 2.104 236 D HA -0.055 4.602 4.640 0.029 0.000 0.194 236 D C 2.050 178.091 176.300 -0.431 0.000 0.994 236 D CA 0.685 54.458 54.000 -0.378 0.000 0.830 236 D CB -0.318 40.319 40.800 -0.272 0.000 0.959 236 D HN 0.109 nan 8.370 nan 0.000 0.452 237 L N 0.890 121.901 121.223 -0.353 0.000 2.042 237 L HA -0.121 4.236 4.340 0.029 0.000 0.210 237 L C 2.302 178.846 176.870 -0.542 0.000 1.076 237 L CA 1.642 56.318 54.840 -0.275 0.000 0.749 237 L CB -1.000 41.018 42.059 -0.067 0.000 0.893 237 L HN -0.039 nan 8.230 nan 0.000 0.432 238 A N -0.684 121.589 122.820 -0.911 0.000 1.902 238 A HA -0.196 4.142 4.320 0.029 0.000 0.217 238 A C 2.298 179.352 177.584 -0.885 0.000 1.181 238 A CA 1.952 53.190 52.037 -1.332 0.000 0.623 238 A CB -0.740 17.604 19.000 -1.093 0.000 0.818 238 A HN 0.428 nan 8.150 nan 0.000 0.443 239 I N -0.460 119.581 120.570 -0.881 0.000 2.142 239 I HA -0.336 3.852 4.170 0.029 0.000 0.240 239 I C 2.844 178.416 176.117 -0.907 0.000 1.078 239 I CA 1.709 62.320 61.300 -1.149 0.000 1.343 239 I CB -0.451 36.827 38.000 -1.204 0.000 1.046 239 I HN 0.438 nan 8.210 nan 0.000 0.405 240 Q N -0.264 119.092 119.800 -0.739 0.000 2.124 240 Q HA -0.231 4.126 4.340 0.029 0.000 0.202 240 Q C 2.207 177.905 176.000 -0.503 0.000 0.977 240 Q CA 1.766 57.107 55.803 -0.771 0.000 0.850 240 Q CB -0.239 27.725 28.738 -1.290 0.000 0.901 240 Q HN 0.468 nan 8.270 nan 0.000 0.429 241 F N 1.065 120.788 119.950 -0.379 0.000 2.128 241 F HA -0.103 4.441 4.527 0.029 0.000 0.295 241 F C 1.747 177.499 175.800 -0.080 0.000 1.100 241 F CA 1.096 59.110 58.000 0.022 0.000 1.260 241 F CB -0.002 39.042 39.000 0.073 0.000 1.009 241 F HN -0.075 nan 8.300 nan 0.000 0.476 242 L N -0.140 120.958 121.223 -0.208 0.000 2.291 242 L HA -0.083 4.275 4.340 0.029 0.000 0.214 242 L C 2.117 178.904 176.870 -0.138 0.000 1.120 242 L CA 1.134 55.857 54.840 -0.194 0.000 0.799 242 L CB -0.700 41.255 42.059 -0.173 0.000 0.925 242 L HN 0.296 nan 8.230 nan 0.000 0.446 243 S N -1.756 113.829 115.700 -0.192 0.000 2.577 243 S HA 0.090 4.577 4.470 0.029 0.000 0.219 243 S C 0.656 175.247 174.600 -0.016 0.000 0.962 243 S CA -0.526 57.686 58.200 0.020 0.000 0.921 243 S CB -0.196 63.067 63.200 0.105 0.000 0.789 243 S HN 0.158 nan 8.310 nan 0.000 0.497 244 K N 2.261 122.606 120.400 -0.092 0.000 2.530 244 K HA -0.028 4.309 4.320 0.029 0.000 0.280 244 K C -0.175 176.402 176.600 -0.037 0.000 1.004 244 K CA 0.863 57.116 56.287 -0.057 0.000 1.071 244 K CB 0.038 32.451 32.500 -0.146 0.000 0.876 244 K HN 0.203 nan 8.250 nan 0.000 0.487 245 D N 2.159 122.555 120.400 -0.005 0.000 3.041 245 D HA -0.209 4.449 4.640 0.029 0.000 0.220 245 D C -0.387 175.924 176.300 0.018 0.000 1.157 245 D CA 1.024 55.024 54.000 -0.001 0.000 0.876 245 D CB -1.224 39.563 40.800 -0.022 0.000 1.107 245 D HN 0.860 nan 8.370 nan 0.000 0.422 246 N N -0.876 117.847 118.700 0.039 0.000 2.741 246 N HA -0.210 4.547 4.740 0.029 0.000 0.250 246 N C -0.338 175.216 175.510 0.073 0.000 1.115 246 N CA 1.222 54.311 53.050 0.065 0.000 0.724 246 N CB -0.702 37.815 38.487 0.049 0.000 1.090 246 N HN 0.442 nan 8.380 nan 0.000 0.558 247 S N -0.723 115.020 115.700 0.071 0.000 2.572 247 S HA 0.611 5.099 4.470 0.029 0.000 0.279 247 S C 0.715 175.403 174.600 0.146 0.000 1.341 247 S CA -0.047 58.201 58.200 0.080 0.000 1.043 247 S CB 0.611 63.843 63.200 0.053 0.000 0.887 247 S HN 0.464 nan 8.310 nan 0.000 0.516 248 A N 3.346 126.233 122.820 0.112 0.000 2.386 248 A HA 0.603 4.941 4.320 0.029 0.000 0.248 248 A C -0.233 177.451 177.584 0.167 0.000 1.082 248 A CA -0.324 51.773 52.037 0.102 0.000 0.789 248 A CB -0.256 18.816 19.000 0.120 0.000 1.025 248 A HN 1.070 nan 8.150 nan 0.000 0.490 249 F N -0.923 119.124 119.950 0.161 0.000 2.626 249 F HA 0.783 5.327 4.527 0.028 0.000 0.311 249 F C -1.269 174.702 175.800 0.285 0.000 1.088 249 F CA -1.953 56.132 58.000 0.140 0.000 0.949 249 F CB 1.345 40.371 39.000 0.044 0.000 1.322 249 F HN 0.494 nan 8.300 nan 0.000 0.461 250 F N 3.157 123.336 119.950 0.382 0.000 2.518 250 F HA 0.814 5.358 4.527 0.028 0.000 0.323 250 F C -1.764 174.239 175.800 0.338 0.000 1.129 250 F CA -1.230 56.993 58.000 0.372 0.000 0.920 250 F CB 1.330 40.509 39.000 0.298 0.000 1.160 250 F HN 0.511 nan 8.300 nan 0.000 0.440 251 I N 7.039 127.278 120.570 -0.553 0.000 2.545 251 I HA 0.402 4.589 4.170 0.029 0.000 0.292 251 I C -1.013 174.620 176.117 -0.808 0.000 1.040 251 I CA -0.890 60.123 61.300 -0.478 0.000 1.068 251 I CB 2.075 39.933 38.000 -0.237 0.000 1.251 251 I HN 0.540 nan 8.210 nan 0.000 0.424 252 M N 4.985 124.278 119.600 -0.511 0.000 2.181 252 M HA 0.476 4.973 4.480 0.029 0.000 0.323 252 M C -1.402 174.775 176.300 -0.204 0.000 1.004 252 M CA -0.114 54.930 55.300 -0.427 0.000 0.941 252 M CB 1.361 33.553 32.600 -0.680 0.000 1.579 252 M HN 0.487 nan 8.290 nan 0.000 0.427 253 S N 3.978 119.598 115.700 -0.132 0.000 2.473 253 S HA 0.462 4.950 4.470 0.029 0.000 0.307 253 S C -0.822 173.818 174.600 0.067 0.000 1.094 253 S CA -0.707 57.472 58.200 -0.035 0.000 1.070 253 S CB 1.901 65.051 63.200 -0.083 0.000 1.019 253 S HN 0.678 nan 8.310 nan 0.000 0.480 254 E N 2.005 122.269 120.200 0.108 0.000 2.176 254 E HA 0.445 4.813 4.350 0.029 0.000 0.267 254 E C -0.162 176.526 176.600 0.147 0.000 0.893 254 E CA -0.701 55.781 56.400 0.137 0.000 0.761 254 E CB 1.160 30.916 29.700 0.093 0.000 1.133 254 E HN 0.790 nan 8.360 nan 0.000 0.409 255 G N 2.875 111.769 108.800 0.157 0.000 2.865 255 G HA2 0.067 4.045 3.960 0.029 0.000 0.292 255 G HA3 0.067 4.045 3.960 0.029 0.000 0.292 255 G C 0.612 175.399 174.900 -0.189 0.000 0.800 255 G CA -0.274 44.851 45.100 0.043 0.000 1.838 255 G HN 0.464 nan 8.290 nan 0.000 0.535 256 S N 1.660 117.247 115.700 -0.188 0.000 2.406 256 S HA -0.115 4.372 4.470 0.029 0.000 0.228 256 S C 2.071 176.258 174.600 -0.688 0.000 1.020 256 S CA 0.828 58.822 58.200 -0.343 0.000 0.965 256 S CB 0.047 63.059 63.200 -0.313 0.000 0.798 256 S HN 0.700 nan 8.310 nan 0.000 0.488 257 Q N 0.125 119.515 119.800 -0.684 0.000 2.360 257 Q HA 0.283 4.640 4.340 0.029 0.000 0.202 257 Q C 1.533 177.178 176.000 -0.592 0.000 0.915 257 Q CA -0.005 55.264 55.803 -0.891 0.000 0.943 257 Q CB -0.173 28.265 28.738 -0.500 0.000 1.064 257 Q HN 0.526 nan 8.270 nan 0.000 0.511 258 I N 1.038 121.343 120.570 -0.441 0.000 2.208 258 I HA -0.301 3.887 4.170 0.029 0.000 0.245 258 I C 2.026 177.955 176.117 -0.312 0.000 1.097 258 I CA 1.520 62.600 61.300 -0.366 0.000 1.363 258 I CB -0.169 37.632 38.000 -0.332 0.000 1.051 258 I HN 0.197 nan 8.210 nan 0.000 0.413 259 D N 0.231 120.477 120.400 -0.256 0.000 2.144 259 D HA -0.223 4.435 4.640 0.029 0.000 0.199 259 D C 1.945 178.360 176.300 0.191 0.000 0.984 259 D CA 1.436 55.414 54.000 -0.037 0.000 0.834 259 D CB -0.033 40.837 40.800 0.116 0.000 0.955 259 D HN 0.260 nan 8.370 nan 0.000 0.465 260 W N 0.831 122.083 121.300 -0.079 0.000 2.388 260 W HA 0.247 4.923 4.660 0.027 0.000 0.294 260 W C 2.543 178.928 176.519 -0.224 0.000 1.212 260 W CA 0.878 58.209 57.345 -0.024 0.000 1.271 260 W CB -1.399 28.075 29.460 0.024 0.000 1.126 260 W HN 0.088 nan 8.180 nan 0.000 0.535 261 G N 0.619 109.139 108.800 -0.467 0.000 2.440 261 G HA2 -0.186 3.792 3.960 0.029 0.000 0.218 261 G HA3 -0.186 3.792 3.960 0.029 0.000 0.218 261 G C 1.891 176.705 174.900 -0.144 0.000 1.154 261 G CA 1.444 46.264 45.100 -0.468 0.000 0.767 261 G HN 0.374 nan 8.290 nan 0.000 0.552 262 G N -0.158 108.582 108.800 -0.099 0.000 2.421 262 G HA2 -0.226 3.751 3.960 0.029 0.000 0.216 262 G HA3 -0.226 3.751 3.960 0.029 0.000 0.216 262 G C 1.644 176.480 174.900 -0.107 0.000 1.171 262 G CA 1.062 46.146 45.100 -0.026 0.000 0.775 262 G HN 0.475 nan 8.290 nan 0.000 0.543 263 H N 0.738 119.830 119.070 0.037 0.000 2.387 263 H HA 0.007 4.581 4.556 0.031 0.000 0.299 263 H C 2.794 178.082 175.328 -0.067 0.000 1.099 263 H CA 1.249 57.310 56.048 0.021 0.000 1.315 263 H CB -0.228 29.574 29.762 0.067 0.000 1.380 263 H HN 0.401 nan 8.280 nan 0.000 0.513 264 A N 0.438 123.287 122.820 0.049 0.000 2.208 264 A HA -0.045 4.292 4.320 0.029 0.000 0.209 264 A C 0.549 178.008 177.584 -0.208 0.000 1.161 264 A CA 0.191 52.221 52.037 -0.012 0.000 0.782 264 A CB -0.014 19.053 19.000 0.112 0.000 0.816 264 A HN 0.417 nan 8.150 nan 0.000 0.477 265 N N 0.022 118.394 118.700 -0.546 0.000 2.727 265 N HA -0.157 4.601 4.740 0.029 0.000 0.249 265 N C -0.639 174.428 175.510 -0.739 0.000 1.048 265 N CA 1.096 53.324 53.050 -1.370 0.000 0.714 265 N CB -1.541 36.478 38.487 -0.779 0.000 0.959 265 N HN 0.627 nan 8.380 nan 0.000 0.544 266 N N -0.047 118.467 118.700 -0.311 0.000 2.558 266 N HA 0.533 5.291 4.740 0.029 0.000 0.242 266 N C 0.831 176.493 175.510 0.254 0.000 0.979 266 N CA 0.259 53.354 53.050 0.075 0.000 0.931 266 N CB 1.020 39.617 38.487 0.184 0.000 1.122 266 N HN 0.204 nan 8.380 nan 0.000 0.508 267 A N 2.717 125.761 122.820 0.374 0.000 1.877 267 A HA -0.158 4.180 4.320 0.029 0.000 0.216 267 A C 2.106 179.775 177.584 0.142 0.000 1.186 267 A CA 2.126 54.380 52.037 0.362 0.000 0.620 267 A CB -0.760 18.413 19.000 0.289 0.000 0.822 267 A HN 0.741 nan 8.150 nan 0.000 0.443 268 S N -1.680 114.091 115.700 0.118 0.000 2.402 268 S HA -0.206 4.281 4.470 0.029 0.000 0.229 268 S C 1.992 176.680 174.600 0.146 0.000 1.021 268 S CA 1.438 59.684 58.200 0.075 0.000 0.974 268 S CB -0.703 62.536 63.200 0.065 0.000 0.800 268 S HN 0.558 nan 8.310 nan 0.000 0.484 269 Y N 2.429 122.745 120.300 0.028 0.000 2.089 269 Y HA 0.017 4.584 4.550 0.028 0.000 0.282 269 Y C 2.204 178.106 175.900 0.003 0.000 1.139 269 Y CA 1.162 59.279 58.100 0.029 0.000 1.123 269 Y CB -1.145 37.346 38.460 0.052 0.000 0.980 269 Y HN 0.362 nan 8.280 nan 0.000 0.493 270 L N -0.231 120.999 121.223 0.011 0.000 1.990 270 L HA -0.267 4.091 4.340 0.029 0.000 0.213 270 L C 2.456 179.236 176.870 -0.149 0.000 1.072 270 L CA 2.013 56.742 54.840 -0.185 0.000 0.755 270 L CB -0.571 41.354 42.059 -0.222 0.000 0.889 270 L HN 0.247 nan 8.230 nan 0.000 0.432 271 I N -0.460 120.047 120.570 -0.105 0.000 2.226 271 I HA -0.306 3.881 4.170 0.029 0.000 0.245 271 I C 2.713 178.839 176.117 0.014 0.000 1.100 271 I CA 1.505 62.760 61.300 -0.075 0.000 1.374 271 I CB -0.364 37.560 38.000 -0.126 0.000 1.057 271 I HN 0.465 nan 8.210 nan 0.000 0.413 272 S N 0.201 115.933 115.700 0.053 0.000 2.402 272 S HA -0.133 4.354 4.470 0.029 0.000 0.229 272 S C 1.799 176.448 174.600 0.082 0.000 1.021 272 S CA 0.795 59.045 58.200 0.083 0.000 0.974 272 S CB -0.304 62.959 63.200 0.106 0.000 0.800 272 S HN 0.396 nan 8.310 nan 0.000 0.484 273 E N 1.161 121.401 120.200 0.067 0.000 2.107 273 E HA 0.093 4.461 4.350 0.029 0.000 0.191 273 E C 2.008 178.628 176.600 0.032 0.000 0.982 273 E CA 0.726 57.148 56.400 0.036 0.000 0.809 273 E CB -0.368 29.300 29.700 -0.054 0.000 0.756 273 E HN 0.633 nan 8.360 nan 0.000 0.459 274 I N 1.481 122.055 120.570 0.006 0.000 2.546 274 I HA -0.198 3.990 4.170 0.029 0.000 0.255 274 I C 1.522 177.733 176.117 0.157 0.000 1.163 274 I CA 0.665 62.010 61.300 0.075 0.000 1.457 274 I CB 0.088 38.098 38.000 0.018 0.000 1.092 274 I HN -0.056 nan 8.210 nan 0.000 0.434 275 N N 1.006 119.771 118.700 0.107 0.000 2.166 275 N HA -0.246 4.512 4.740 0.029 0.000 0.186 275 N C 1.479 177.028 175.510 0.065 0.000 1.019 275 N CA 1.733 54.837 53.050 0.090 0.000 0.856 275 N CB -0.483 38.051 38.487 0.078 0.000 0.993 275 N HN 0.457 nan 8.380 nan 0.000 0.426 276 D N -0.210 120.236 120.400 0.077 0.000 2.117 276 D HA -0.145 4.513 4.640 0.029 0.000 0.197 276 D C 1.792 178.129 176.300 0.062 0.000 0.987 276 D CA 0.660 54.696 54.000 0.060 0.000 0.829 276 D CB -0.242 40.605 40.800 0.080 0.000 0.961 276 D HN 0.158 nan 8.370 nan 0.000 0.460 277 F N 1.008 120.932 119.950 -0.043 0.000 2.126 277 F HA -0.149 4.397 4.527 0.030 0.000 0.299 277 F C 1.919 177.646 175.800 -0.121 0.000 1.096 277 F CA 2.029 59.988 58.000 -0.068 0.000 1.255 277 F CB -0.607 38.367 39.000 -0.043 0.000 0.997 277 F HN -0.029 nan 8.300 nan 0.000 0.479 278 D N -0.297 120.068 120.400 -0.058 0.000 2.178 278 D HA -0.193 4.465 4.640 0.029 0.000 0.201 278 D C 1.743 177.871 176.300 -0.286 0.000 0.980 278 D CA 1.548 55.391 54.000 -0.262 0.000 0.842 278 D CB -0.224 40.516 40.800 -0.099 0.000 0.948 278 D HN 0.243 nan 8.370 nan 0.000 0.472 279 D N -0.173 120.116 120.400 -0.185 0.000 2.123 279 D HA -0.143 4.514 4.640 0.029 0.000 0.196 279 D C 1.998 178.154 176.300 -0.241 0.000 0.992 279 D CA 1.415 55.306 54.000 -0.181 0.000 0.833 279 D CB -0.527 40.205 40.800 -0.113 0.000 0.954 279 D HN 0.329 nan 8.370 nan 0.000 0.455 280 A N 0.491 123.136 122.820 -0.293 0.000 1.930 280 A HA -0.117 4.220 4.320 0.029 0.000 0.217 280 A C 2.368 179.709 177.584 -0.405 0.000 1.175 280 A CA 0.751 52.585 52.037 -0.338 0.000 0.627 280 A CB -0.652 18.135 19.000 -0.356 0.000 0.815 280 A HN 0.204 nan 8.150 nan 0.000 0.443 281 I N -0.254 119.993 120.570 -0.537 0.000 2.163 281 I HA -0.234 3.953 4.170 0.029 0.000 0.243 281 I C 2.712 178.621 176.117 -0.347 0.000 1.085 281 I CA 1.205 62.222 61.300 -0.471 0.000 1.347 281 I CB -0.651 37.003 38.000 -0.576 0.000 1.044 281 I HN 0.398 nan 8.210 nan 0.000 0.408 282 G N 0.121 108.724 108.800 -0.328 0.000 2.440 282 G HA2 -0.241 3.736 3.960 0.029 0.000 0.218 282 G HA3 -0.241 3.736 3.960 0.029 0.000 0.218 282 G C 1.646 176.413 174.900 -0.223 0.000 1.154 282 G CA 1.454 46.391 45.100 -0.272 0.000 0.767 282 G HN 0.288 nan 8.290 nan 0.000 0.552 283 T N 1.651 116.079 114.554 -0.210 0.000 2.684 283 T HA -0.043 4.324 4.350 0.029 0.000 0.267 283 T C 2.820 177.440 174.700 -0.133 0.000 1.036 283 T CA 1.722 63.720 62.100 -0.170 0.000 1.148 283 T CB -0.423 68.329 68.868 -0.192 0.000 0.863 283 T HN 0.386 nan 8.240 nan 0.000 0.436 284 A N 1.022 123.747 122.820 -0.158 0.000 1.902 284 A HA 0.034 4.371 4.320 0.029 0.000 0.217 284 A C 2.322 179.883 177.584 -0.038 0.000 1.181 284 A CA 1.187 53.175 52.037 -0.082 0.000 0.623 284 A CB -0.797 18.136 19.000 -0.112 0.000 0.818 284 A HN 0.476 nan 8.150 nan 0.000 0.443 285 L N -0.921 120.200 121.223 -0.170 0.000 2.093 285 L HA -0.141 4.216 4.340 0.029 0.000 0.208 285 L C 3.098 179.829 176.870 -0.232 0.000 1.085 285 L CA 0.878 55.550 54.840 -0.280 0.000 0.755 285 L CB -0.573 41.186 42.059 -0.500 0.000 0.904 285 L HN 0.439 nan 8.230 nan 0.000 0.435 286 A N 0.165 122.881 122.820 -0.174 0.000 1.908 286 A HA -0.286 4.051 4.320 0.029 0.000 0.218 286 A C 2.178 179.719 177.584 -0.072 0.000 1.181 286 A CA 1.721 53.678 52.037 -0.133 0.000 0.627 286 A CB -0.851 18.084 19.000 -0.108 0.000 0.818 286 A HN 0.410 nan 8.150 nan 0.000 0.445 287 F N 1.004 120.880 119.950 -0.123 0.000 2.075 287 F HA -0.065 4.480 4.527 0.030 0.000 0.297 287 F C 2.510 178.289 175.800 -0.035 0.000 1.113 287 F CA 1.402 59.355 58.000 -0.078 0.000 1.218 287 F CB -0.547 38.410 39.000 -0.072 0.000 0.984 287 F HN 0.240 nan 8.300 nan 0.000 0.472 288 A N 0.366 123.166 122.820 -0.033 0.000 1.902 288 A HA -0.198 4.139 4.320 0.029 0.000 0.217 288 A C 2.252 179.779 177.584 -0.094 0.000 1.181 288 A CA 1.858 53.857 52.037 -0.062 0.000 0.623 288 A CB -0.721 18.369 19.000 0.150 0.000 0.818 288 A HN 0.486 nan 8.150 nan 0.000 0.443 289 K N -0.440 119.902 120.400 -0.097 0.000 2.097 289 K HA -0.158 4.179 4.320 0.029 0.000 0.206 289 K C 2.201 178.735 176.600 -0.111 0.000 1.049 289 K CA 1.614 57.870 56.287 -0.051 0.000 0.933 289 K CB -0.118 32.295 32.500 -0.145 0.000 0.717 289 K HN 0.551 nan 8.250 nan 0.000 0.442 290 K N 1.366 121.646 120.400 -0.200 0.000 2.031 290 K HA -0.186 4.152 4.320 0.029 0.000 0.205 290 K C 1.773 178.218 176.600 -0.259 0.000 1.049 290 K CA 1.961 58.123 56.287 -0.208 0.000 0.939 290 K CB -0.070 32.302 32.500 -0.214 0.000 0.717 290 K HN 0.012 nan 8.250 nan 0.000 0.438 291 D N -1.186 118.943 120.400 -0.451 0.000 2.097 291 D HA -0.117 4.540 4.640 0.029 0.000 0.195 291 D C 1.166 177.336 176.300 -0.217 0.000 0.989 291 D CA 2.352 56.087 54.000 -0.440 0.000 0.827 291 D CB -0.038 40.286 40.800 -0.793 0.000 0.966 291 D HN 0.503 nan 8.370 nan 0.000 0.456 292 G N -0.121 108.580 108.800 -0.166 0.000 2.179 292 G HA2 -0.320 3.657 3.960 0.029 0.000 0.260 292 G HA3 -0.320 3.657 3.960 0.029 0.000 0.260 292 G C 0.755 175.607 174.900 -0.080 0.000 0.977 292 G CA 0.556 45.602 45.100 -0.091 0.000 0.641 292 G HN 0.455 nan 8.290 nan 0.000 0.533 293 N N 0.404 119.054 118.700 -0.084 0.000 2.517 293 N HA 0.317 5.075 4.740 0.029 0.000 0.285 293 N C -0.629 174.845 175.510 -0.060 0.000 1.528 293 N CA 0.450 53.461 53.050 -0.065 0.000 0.892 293 N CB 0.685 39.143 38.487 -0.050 0.000 1.356 293 N HN 0.207 nan 8.380 nan 0.000 0.495 294 T N 0.553 115.084 114.554 -0.039 0.000 2.879 294 T HA 0.369 4.736 4.350 0.029 0.000 0.290 294 T C -0.932 173.781 174.700 0.023 0.000 0.993 294 T CA -0.464 61.637 62.100 0.001 0.000 0.975 294 T CB 1.889 70.837 68.868 0.132 0.000 0.981 294 T HN 0.061 nan 8.240 nan 0.000 0.439 295 L N 4.917 126.135 121.223 -0.007 0.000 2.275 295 L HA 0.724 5.081 4.340 0.029 0.000 0.288 295 L C -0.965 175.926 176.870 0.034 0.000 1.046 295 L CA -0.289 54.549 54.840 -0.005 0.000 0.805 295 L CB 0.915 42.939 42.059 -0.058 0.000 1.193 295 L HN 0.433 nan 8.230 nan 0.000 0.426 296 V N 6.998 126.974 119.914 0.103 0.000 2.384 296 V HA 0.483 4.621 4.120 0.029 0.000 0.287 296 V C 0.005 176.144 176.094 0.075 0.000 1.020 296 V CA -0.368 62.002 62.300 0.117 0.000 0.850 296 V CB 1.406 33.354 31.823 0.208 0.000 0.987 296 V HN 0.628 nan 8.190 nan 0.000 0.436 297 I N 5.036 125.574 120.570 -0.054 0.000 2.406 297 I HA 0.535 4.723 4.170 0.029 0.000 0.290 297 I C -0.676 175.394 176.117 -0.078 0.000 0.999 297 I CA -0.755 60.442 61.300 -0.171 0.000 1.124 297 I CB 2.170 39.968 38.000 -0.336 0.000 1.289 297 I HN 0.269 nan 8.210 nan 0.000 0.441 298 V N 5.127 124.997 119.914 -0.074 0.000 2.448 298 V HA 0.664 4.801 4.120 0.029 0.000 0.295 298 V C -0.074 176.110 176.094 0.150 0.000 1.025 298 V CA -0.192 62.144 62.300 0.059 0.000 0.859 298 V CB 1.811 33.637 31.823 0.006 0.000 0.988 298 V HN 0.866 nan 8.190 nan 0.000 0.431 299 T N 2.884 117.520 114.554 0.136 0.000 2.645 299 T HA 0.621 4.988 4.350 0.029 0.000 0.300 299 T C -0.942 173.822 174.700 0.106 0.000 1.210 299 T CA -0.234 61.932 62.100 0.109 0.000 1.034 299 T CB 2.122 70.959 68.868 -0.051 0.000 1.537 299 T HN 0.617 nan 8.240 nan 0.000 0.492 300 S N 0.710 116.477 115.700 0.112 0.000 2.634 300 S HA 0.381 4.869 4.470 0.029 0.000 0.296 300 S C 0.338 175.077 174.600 0.232 0.000 1.104 300 S CA -0.651 57.590 58.200 0.067 0.000 0.920 300 S CB 1.677 64.846 63.200 -0.052 0.000 1.111 300 S HN 0.880 nan 8.310 nan 0.000 0.493 301 D N 0.223 120.686 120.400 0.104 0.000 2.234 301 D HA 0.023 4.680 4.640 0.029 0.000 0.205 301 D C 0.444 176.762 176.300 0.031 0.000 0.962 301 D CA 1.331 55.388 54.000 0.095 0.000 0.855 301 D CB -0.235 40.600 40.800 0.060 0.000 0.951 301 D HN 0.820 nan 8.370 nan 0.000 0.500 302 H N -3.989 115.065 119.070 -0.027 0.000 2.864 302 H HA 0.436 5.010 4.556 0.030 0.000 0.265 302 H C -1.316 173.958 175.328 -0.089 0.000 1.452 302 H CA -1.078 54.931 56.048 -0.065 0.000 1.153 302 H CB 0.470 30.151 29.762 -0.134 0.000 1.792 302 H HN -0.128 nan 8.280 nan 0.000 0.472 303 E N 0.448 120.711 120.200 0.106 0.000 2.250 303 E HA 0.475 4.842 4.350 0.029 0.000 0.269 303 E C -0.835 175.876 176.600 0.185 0.000 1.018 303 E CA -0.242 56.199 56.400 0.068 0.000 0.873 303 E CB 1.925 31.676 29.700 0.085 0.000 1.134 303 E HN 0.775 nan 8.360 nan 0.000 0.403 304 T N -0.195 114.419 114.554 0.099 0.000 2.933 304 T HA 0.537 4.905 4.350 0.029 0.000 0.305 304 T C 0.522 175.313 174.700 0.150 0.000 1.092 304 T CA 0.473 62.641 62.100 0.114 0.000 1.008 304 T CB 1.138 70.021 68.868 0.025 0.000 1.102 304 T HN 0.603 nan 8.240 nan 0.000 0.469 305 G N 1.836 110.744 108.800 0.180 0.000 2.195 305 G HA2 0.077 4.055 3.960 0.029 0.000 0.246 305 G HA3 0.077 4.055 3.960 0.029 0.000 0.246 305 G C 1.331 176.457 174.900 0.377 0.000 0.984 305 G CA 0.732 46.024 45.100 0.321 0.000 0.633 305 G HN 2.436 nan 8.290 nan 0.000 0.525 306 G N -0.419 108.526 108.800 0.242 0.000 2.249 306 G HA2 -0.066 3.912 3.960 0.029 0.000 0.273 306 G HA3 -0.066 3.912 3.960 0.029 0.000 0.273 306 G C 0.375 175.332 174.900 0.095 0.000 1.036 306 G CA 0.529 45.721 45.100 0.154 0.000 0.824 306 G HN 1.958 nan 8.290 nan 0.000 0.504 307 F N 1.686 121.605 119.950 -0.052 0.000 2.623 307 F HA 0.433 4.977 4.527 0.029 0.000 0.383 307 F C 0.621 176.264 175.800 -0.261 0.000 1.077 307 F CA 1.235 59.015 58.000 -0.366 0.000 1.268 307 F CB 0.691 39.542 39.000 -0.249 0.000 1.053 307 F HN 0.092 nan 8.300 nan 0.000 0.571 308 T N 7.860 121.808 114.554 -1.010 0.000 2.971 308 T HA 0.333 4.700 4.350 0.029 0.000 0.304 308 T C -0.132 174.091 174.700 -0.796 0.000 1.038 308 T CA -0.680 61.014 62.100 -0.678 0.000 1.007 308 T CB 1.226 69.866 68.868 -0.379 0.000 1.055 308 T HN 0.505 nan 8.240 nan 0.000 0.451 309 L N 2.766 123.657 121.223 -0.552 0.000 2.583 309 L HA 0.448 4.805 4.340 0.029 0.000 0.239 309 L C 1.141 177.808 176.870 -0.339 0.000 1.347 309 L CA -0.513 54.077 54.840 -0.415 0.000 1.246 309 L CB -0.667 41.219 42.059 -0.289 0.000 1.496 309 L HN 0.712 nan 8.230 nan 0.000 0.413 310 A N 0.972 123.598 122.820 -0.324 0.000 2.346 310 A HA 0.654 4.991 4.320 0.029 0.000 0.252 310 A C 0.710 178.149 177.584 -0.241 0.000 1.089 310 A CA -0.103 51.777 52.037 -0.263 0.000 0.797 310 A CB 0.465 19.340 19.000 -0.209 0.000 1.047 310 A HN 0.537 nan 8.150 nan 0.000 0.494 311 A N 0.667 123.334 122.820 -0.255 0.000 2.445 311 A HA 0.399 4.737 4.320 0.029 0.000 0.242 311 A C 0.672 178.206 177.584 -0.084 0.000 1.075 311 A CA 0.001 51.925 52.037 -0.189 0.000 0.777 311 A CB -0.105 18.799 19.000 -0.160 0.000 1.013 311 A HN 0.895 nan 8.150 nan 0.000 0.493 312 K N 0.678 121.048 120.400 -0.050 0.000 2.524 312 K HA 0.054 4.391 4.320 0.029 0.000 0.279 312 K C -0.622 175.940 176.600 -0.064 0.000 0.993 312 K CA 0.463 56.725 56.287 -0.041 0.000 1.030 312 K CB 0.206 32.694 32.500 -0.020 0.000 0.891 312 K HN 0.463 nan 8.250 nan 0.000 0.488 313 K N 2.893 123.238 120.400 -0.091 0.000 2.206 313 K HA 0.345 4.683 4.320 0.029 0.000 0.264 313 K C -0.882 175.575 176.600 -0.238 0.000 0.967 313 K CA -0.634 55.564 56.287 -0.149 0.000 0.844 313 K CB 1.379 33.825 32.500 -0.090 0.000 1.099 313 K HN 0.538 nan 8.250 nan 0.000 0.441 314 N N 1.585 119.988 118.700 -0.496 0.000 2.362 314 N HA 0.457 5.214 4.740 0.029 0.000 0.299 314 N C -1.054 174.194 175.510 -0.436 0.000 1.170 314 N CA -0.769 51.943 53.050 -0.564 0.000 0.825 314 N CB 1.346 39.254 38.487 -0.965 0.000 1.299 314 N HN 0.252 nan 8.380 nan 0.000 0.502 315 K N 0.797 121.103 120.400 -0.158 0.000 2.270 315 K HA 0.482 4.820 4.320 0.029 0.000 0.255 315 K C 0.396 177.083 176.600 0.144 0.000 0.936 315 K CA -0.641 55.653 56.287 0.010 0.000 0.809 315 K CB 2.461 34.967 32.500 0.009 0.000 1.131 315 K HN 0.334 nan 8.250 nan 0.000 0.427 316 R N 0.858 121.482 120.500 0.207 0.000 2.240 316 R HA 0.069 4.426 4.340 0.029 0.000 0.123 316 R C 0.707 177.062 176.300 0.091 0.000 0.659 316 R CA -0.129 56.070 56.100 0.166 0.000 1.732 316 R CB 0.060 30.436 30.300 0.127 0.000 0.775 316 R HN 0.586 nan 8.270 nan 0.000 0.653 317 E N -0.143 120.095 120.200 0.064 0.000 2.568 317 E HA 0.007 4.375 4.350 0.029 0.000 0.220 317 E C -1.251 175.370 176.600 0.035 0.000 0.869 317 E CA 0.082 56.508 56.400 0.044 0.000 1.268 317 E CB 0.711 30.433 29.700 0.035 0.000 1.252 317 E HN 0.518 nan 8.360 nan 0.000 0.606 318 D N 0.206 120.627 120.400 0.035 0.000 2.434 318 D HA 0.432 5.089 4.640 0.029 0.000 0.275 318 D C -0.028 176.291 176.300 0.031 0.000 1.172 318 D CA -0.369 53.647 54.000 0.027 0.000 0.916 318 D CB 0.411 41.221 40.800 0.017 0.000 1.041 318 D HN 0.243 nan 8.370 nan 0.000 0.501 319 G N 1.358 110.181 108.800 0.037 0.000 2.894 319 G HA2 -0.230 3.748 3.960 0.029 0.000 0.263 319 G HA3 -0.230 3.748 3.960 0.029 0.000 0.263 319 G C 0.691 175.633 174.900 0.070 0.000 1.013 319 G CA -0.123 45.004 45.100 0.044 0.000 1.226 319 G HN 0.299 nan 8.290 nan 0.000 0.563 320 S N 0.391 116.130 115.700 0.065 0.000 2.462 320 S HA -0.078 4.410 4.470 0.029 0.000 0.219 320 S C 1.235 175.905 174.600 0.118 0.000 1.048 320 S CA 1.460 59.708 58.200 0.079 0.000 1.119 320 S CB -0.129 63.098 63.200 0.046 0.000 1.100 320 S HN 0.862 nan 8.310 nan 0.000 0.411 321 E N 1.143 121.389 120.200 0.076 0.000 2.376 321 E HA 0.226 4.594 4.350 0.029 0.000 0.266 321 E C -1.021 175.663 176.600 0.139 0.000 1.009 321 E CA -0.136 56.293 56.400 0.047 0.000 0.902 321 E CB 0.280 29.991 29.700 0.018 0.000 0.972 321 E HN 0.443 nan 8.360 nan 0.000 0.439 322 Y N -0.039 120.274 120.300 0.022 0.000 2.625 322 Y HA 0.553 5.121 4.550 0.030 0.000 0.338 322 Y C -1.142 174.781 175.900 0.038 0.000 1.123 322 Y CA -1.234 56.880 58.100 0.022 0.000 1.046 322 Y CB 0.927 39.393 38.460 0.011 0.000 1.299 322 Y HN 0.196 nan 8.280 nan 0.000 0.464 323 S N 1.304 117.123 115.700 0.198 0.000 2.565 323 S HA 0.354 4.842 4.470 0.029 0.000 0.290 323 S C -1.501 173.238 174.600 0.232 0.000 1.150 323 S CA -0.583 57.705 58.200 0.147 0.000 1.058 323 S CB 1.113 64.469 63.200 0.260 0.000 1.032 323 S HN 0.665 nan 8.310 nan 0.000 0.510 324 D N 0.766 121.268 120.400 0.170 0.000 2.454 324 D HA 0.262 4.919 4.640 0.029 0.000 0.247 324 D C -0.297 176.156 176.300 0.256 0.000 1.129 324 D CA -0.571 53.548 54.000 0.199 0.000 0.877 324 D CB 0.283 41.151 40.800 0.114 0.000 1.082 324 D HN 0.397 nan 8.370 nan 0.000 0.537 325 Y N 1.553 121.865 120.300 0.019 0.000 2.639 325 Y HA -0.106 4.461 4.550 0.030 0.000 0.297 325 Y C 2.513 178.407 175.900 -0.010 0.000 1.151 325 Y CA 1.252 59.349 58.100 -0.005 0.000 1.335 325 Y CB -0.695 37.765 38.460 -0.000 0.000 0.994 325 Y HN 0.480 nan 8.280 nan 0.000 0.548 326 T N -2.798 111.844 114.554 0.147 0.000 2.915 326 T HA -0.063 4.305 4.350 0.029 0.000 0.269 326 T C 0.560 175.279 174.700 0.031 0.000 1.071 326 T CA 0.800 62.948 62.100 0.080 0.000 1.132 326 T CB 0.056 68.967 68.868 0.071 0.000 0.878 326 T HN 0.251 nan 8.240 nan 0.000 0.479 327 E N -0.177 120.032 120.200 0.016 0.000 2.369 327 E HA 0.611 4.979 4.350 0.029 0.000 0.270 327 E C -1.123 175.441 176.600 -0.061 0.000 0.909 327 E CA -0.947 55.442 56.400 -0.019 0.000 0.775 327 E CB 2.418 32.126 29.700 0.012 0.000 1.270 327 E HN 0.237 nan 8.360 nan 0.000 0.445 328 I N 1.068 121.592 120.570 -0.076 0.000 2.353 328 I HA 0.347 4.534 4.170 0.029 0.000 0.293 328 I C 0.379 176.513 176.117 0.028 0.000 0.992 328 I CA -0.227 61.026 61.300 -0.078 0.000 1.268 328 I CB 1.365 39.293 38.000 -0.120 0.000 1.387 328 I HN 0.501 nan 8.210 nan 0.000 0.478 329 G N 6.833 115.611 108.800 -0.036 0.000 2.866 329 G HA2 0.537 4.514 3.960 0.029 0.000 0.318 329 G HA3 0.537 4.514 3.960 0.029 0.000 0.318 329 G C -2.843 171.995 174.900 -0.104 0.000 1.336 329 G CA -1.229 43.856 45.100 -0.026 0.000 1.067 329 G HN 0.267 nan 8.290 nan 0.000 0.515 330 P HA 0.219 nan 4.420 nan 0.000 0.266 330 P C 0.377 177.484 177.300 -0.322 0.000 1.195 330 P CA 0.205 63.098 63.100 -0.346 0.000 0.768 330 P CB 1.088 32.624 31.700 -0.274 0.000 0.838 331 T N -0.712 113.533 114.554 -0.515 0.000 2.887 331 T HA 0.786 5.153 4.350 0.029 0.000 0.292 331 T C -0.963 173.429 174.700 -0.513 0.000 1.087 331 T CA -0.655 61.260 62.100 -0.307 0.000 1.009 331 T CB 0.994 69.762 68.868 -0.165 0.000 1.203 331 T HN 0.074 nan 8.240 nan 0.000 0.518 332 F N 0.045 119.991 119.950 -0.008 0.000 2.603 332 F HA 0.616 5.161 4.527 0.030 0.000 0.317 332 F C 1.200 177.014 175.800 0.024 0.000 1.066 332 F CA -0.822 57.201 58.000 0.038 0.000 0.941 332 F CB 2.711 41.762 39.000 0.086 0.000 1.291 332 F HN 0.802 nan 8.300 nan 0.000 0.472 333 S N -1.550 114.288 115.700 0.230 0.000 2.687 333 S HA 0.283 4.770 4.470 0.029 0.000 0.247 333 S C 0.072 174.748 174.600 0.126 0.000 1.050 333 S CA 0.091 58.371 58.200 0.135 0.000 1.063 333 S CB 0.552 63.798 63.200 0.078 0.000 1.039 333 S HN 0.716 nan 8.310 nan 0.000 0.580 334 T N -0.606 114.043 114.554 0.159 0.000 2.853 334 T HA 0.585 4.952 4.350 0.029 0.000 0.311 334 T C 0.476 175.245 174.700 0.114 0.000 1.307 334 T CA 0.123 62.292 62.100 0.116 0.000 1.019 334 T CB 1.287 70.218 68.868 0.105 0.000 1.264 334 T HN 0.160 nan 8.240 nan 0.000 0.497 335 G N 0.596 109.449 108.800 0.089 0.000 3.042 335 G HA2 0.509 4.486 3.960 0.029 0.000 0.212 335 G HA3 0.509 4.486 3.960 0.029 0.000 0.212 335 G C 0.620 175.641 174.900 0.203 0.000 1.166 335 G CA 0.353 45.516 45.100 0.105 0.000 0.767 335 G HN 0.963 nan 8.290 nan 0.000 0.546 336 G N -1.226 107.662 108.800 0.147 0.000 3.075 336 G HA2 0.539 4.516 3.960 0.029 0.000 0.253 336 G HA3 0.539 4.516 3.960 0.029 0.000 0.253 336 G C -0.870 174.121 174.900 0.151 0.000 1.353 336 G CA -0.928 44.263 45.100 0.152 0.000 1.051 336 G HN 0.352 nan 8.290 nan 0.000 0.553 337 H N -0.993 118.094 119.070 0.027 0.000 2.597 337 H HA 0.463 5.036 4.556 0.028 0.000 0.370 337 H C 0.476 175.817 175.328 0.020 0.000 1.281 337 H CA 0.151 56.184 56.048 -0.025 0.000 1.422 337 H CB 1.228 30.844 29.762 -0.243 0.000 1.524 337 H HN 0.561 nan 8.280 nan 0.000 0.607 338 S N -0.291 115.524 115.700 0.191 0.000 2.661 338 S HA 0.582 5.070 4.470 0.029 0.000 0.285 338 S C 0.052 174.716 174.600 0.107 0.000 1.138 338 S CA -0.552 57.722 58.200 0.123 0.000 0.855 338 S CB 1.886 65.149 63.200 0.106 0.000 1.136 338 S HN 0.735 nan 8.310 nan 0.000 0.484 339 A N 0.783 123.649 122.820 0.076 0.000 2.460 339 A HA 0.461 4.798 4.320 0.029 0.000 0.258 339 A C 0.916 178.530 177.584 0.051 0.000 1.300 339 A CA -0.032 52.043 52.037 0.063 0.000 0.913 339 A CB -0.945 18.083 19.000 0.046 0.000 1.031 339 A HN 0.911 nan 8.150 nan 0.000 0.512 340 T N 0.720 115.305 114.554 0.052 0.000 2.937 340 T HA 0.294 4.662 4.350 0.029 0.000 0.316 340 T C 0.437 175.153 174.700 0.028 0.000 1.079 340 T CA -0.061 62.059 62.100 0.035 0.000 1.131 340 T CB -0.239 68.650 68.868 0.034 0.000 1.000 340 T HN 0.323 nan 8.240 nan 0.000 0.549 341 L N 4.130 125.357 121.223 0.007 0.000 2.499 341 L HA 0.201 4.558 4.340 0.029 0.000 0.281 341 L C 0.391 177.253 176.870 -0.013 0.000 1.234 341 L CA -0.295 54.538 54.840 -0.012 0.000 0.839 341 L CB 0.135 42.172 42.059 -0.037 0.000 1.104 341 L HN 0.529 nan 8.230 nan 0.000 0.500 342 I N 2.440 122.995 120.570 -0.024 0.000 2.509 342 I HA 0.379 4.566 4.170 0.029 0.000 0.293 342 I C -2.265 173.805 176.117 -0.078 0.000 1.020 342 I CA -2.544 58.746 61.300 -0.017 0.000 1.088 342 I CB 1.658 39.680 38.000 0.036 0.000 1.267 342 I HN 0.231 nan 8.210 nan 0.000 0.430 343 P HA 0.239 nan 4.420 nan 0.000 0.275 343 P C -0.667 176.438 177.300 -0.324 0.000 1.228 343 P CA -0.211 62.718 63.100 -0.285 0.000 0.786 343 P CB 0.882 32.372 31.700 -0.350 0.000 0.927 344 V N 3.776 123.421 119.914 -0.448 0.000 2.495 344 V HA 0.463 4.600 4.120 0.029 0.000 0.298 344 V C -0.385 175.386 176.094 -0.539 0.000 1.031 344 V CA -0.346 61.781 62.300 -0.290 0.000 0.871 344 V CB 0.913 32.709 31.823 -0.046 0.000 0.988 344 V HN 0.343 nan 8.190 nan 0.000 0.432 345 F N 2.511 122.311 119.950 -0.251 0.000 2.495 345 F HA 0.854 5.398 4.527 0.028 0.000 0.327 345 F C 0.349 175.843 175.800 -0.511 0.000 1.103 345 F CA -0.611 57.067 58.000 -0.537 0.000 0.949 345 F CB 2.093 40.331 39.000 -1.270 0.000 1.142 345 F HN 0.581 nan 8.300 nan 0.000 0.457 346 A N 2.986 125.809 122.820 0.005 0.000 2.422 346 A HA 0.725 5.063 4.320 0.029 0.000 0.302 346 A C -2.335 175.535 177.584 0.476 0.000 1.041 346 A CA -0.660 51.453 52.037 0.126 0.000 0.708 346 A CB 1.224 20.179 19.000 -0.075 0.000 1.257 346 A HN 0.765 nan 8.150 nan 0.000 0.414 347 Y N 1.384 121.882 120.300 0.329 0.000 2.442 347 Y HA 0.629 5.196 4.550 0.029 0.000 0.344 347 Y C 0.317 176.259 175.900 0.069 0.000 0.976 347 Y CA 0.646 58.862 58.100 0.194 0.000 1.040 347 Y CB 1.907 40.407 38.460 0.067 0.000 1.228 347 Y HN 2.072 nan 8.280 nan 0.000 0.451 348 G N 4.223 112.574 108.800 -0.748 0.000 2.434 348 G HA2 -0.071 3.906 3.960 0.029 0.000 0.671 348 G HA3 -0.071 3.906 3.960 0.029 0.000 0.671 348 G C -3.238 171.509 174.900 -0.255 0.000 1.280 348 G CA -1.210 43.598 45.100 -0.486 0.000 0.975 348 G HN 0.525 nan 8.290 nan 0.000 0.510 349 P HA 0.372 nan 4.420 nan 0.000 0.264 349 P C 1.036 178.302 177.300 -0.056 0.000 1.193 349 P CA 2.245 65.281 63.100 -0.106 0.000 0.763 349 P CB 0.706 32.351 31.700 -0.091 0.000 0.810 350 G N 2.711 111.495 108.800 -0.027 0.000 2.176 350 G HA2 -0.317 3.660 3.960 0.029 0.000 0.253 350 G HA3 -0.317 3.660 3.960 0.029 0.000 0.253 350 G C 1.275 176.268 174.900 0.155 0.000 0.979 350 G CA 0.558 45.680 45.100 0.037 0.000 0.641 350 G HN 0.572 nan 8.290 nan 0.000 0.530 351 S N 0.017 115.778 115.700 0.102 0.000 2.419 351 S HA -0.044 4.444 4.470 0.029 0.000 0.233 351 S C 1.641 176.397 174.600 0.259 0.000 1.016 351 S CA 1.698 60.011 58.200 0.188 0.000 0.974 351 S CB -0.230 63.007 63.200 0.062 0.000 0.786 351 S HN 0.630 nan 8.310 nan 0.000 0.492 352 E N 0.878 121.157 120.200 0.131 0.000 2.338 352 E HA -0.106 4.262 4.350 0.029 0.000 0.197 352 E C 1.830 178.461 176.600 0.052 0.000 1.007 352 E CA 0.871 57.325 56.400 0.090 0.000 0.849 352 E CB -0.133 29.587 29.700 0.033 0.000 0.774 352 E HN 0.559 nan 8.360 nan 0.000 0.506 353 E N -0.091 120.114 120.200 0.008 0.000 2.338 353 E HA -0.132 4.235 4.350 0.029 0.000 0.197 353 E C 0.510 176.854 176.600 -0.426 0.000 1.007 353 E CA 0.821 57.064 56.400 -0.261 0.000 0.849 353 E CB -0.014 29.416 29.700 -0.450 0.000 0.774 353 E HN 0.238 nan 8.360 nan 0.000 0.506 354 F N 0.095 120.032 119.950 -0.023 0.000 2.693 354 F HA 0.241 4.785 4.527 0.028 0.000 0.303 354 F C 1.048 176.963 175.800 0.192 0.000 1.097 354 F CA -0.405 57.623 58.000 0.047 0.000 1.330 354 F CB -0.189 38.861 39.000 0.084 0.000 1.067 354 F HN -0.012 nan 8.300 nan 0.000 0.565 355 I N -1.882 118.822 120.570 0.224 0.000 3.276 355 I HA 0.807 4.995 4.170 0.029 0.000 0.306 355 I C 1.045 177.305 176.117 0.238 0.000 1.060 355 I CA -0.251 61.167 61.300 0.197 0.000 1.133 355 I CB 0.041 38.109 38.000 0.112 0.000 1.473 355 I HN 0.229 nan 8.210 nan 0.000 0.649 356 G N 1.716 110.609 108.800 0.155 0.000 2.741 356 G HA2 -0.159 3.818 3.960 0.029 0.000 0.222 356 G HA3 -0.159 3.818 3.960 0.029 0.000 0.222 356 G C -0.855 174.139 174.900 0.157 0.000 1.364 356 G CA -0.157 45.034 45.100 0.151 0.000 0.866 356 G HN 0.858 nan 8.290 nan 0.000 0.555 357 I N 1.080 121.731 120.570 0.134 0.000 2.433 357 I HA 0.687 4.875 4.170 0.029 0.000 0.292 357 I C 0.043 176.236 176.117 0.126 0.000 1.001 357 I CA -0.803 60.495 61.300 -0.002 0.000 1.119 357 I CB 1.749 39.741 38.000 -0.013 0.000 1.289 357 I HN 0.778 nan 8.210 nan 0.000 0.438 358 Y N 2.770 123.091 120.300 0.036 0.000 2.689 358 Y HA 0.526 5.093 4.550 0.028 0.000 0.333 358 Y C -0.773 175.170 175.900 0.071 0.000 1.208 358 Y CA -1.439 56.688 58.100 0.045 0.000 1.055 358 Y CB 0.533 39.019 38.460 0.042 0.000 1.304 358 Y HN 0.300 nan 8.280 nan 0.000 0.455 359 E N 1.792 122.149 120.200 0.261 0.000 2.383 359 E HA 0.018 4.385 4.350 0.029 0.000 0.264 359 E C 0.539 177.314 176.600 0.291 0.000 1.050 359 E CA 0.172 56.686 56.400 0.190 0.000 0.896 359 E CB 0.762 30.552 29.700 0.150 0.000 0.982 359 E HN 0.845 nan 8.360 nan 0.000 0.424 360 N N 3.112 121.946 118.700 0.224 0.000 2.137 360 N HA -0.276 4.482 4.740 0.029 0.000 0.190 360 N C 0.866 176.632 175.510 0.426 0.000 1.017 360 N CA 1.677 54.934 53.050 0.345 0.000 0.859 360 N CB -0.629 37.962 38.487 0.174 0.000 1.002 360 N HN 0.532 nan 8.380 nan 0.000 0.428 361 N N 0.535 119.400 118.700 0.275 0.000 2.453 361 N HA -0.141 4.617 4.740 0.029 0.000 0.183 361 N C 0.588 176.359 175.510 0.434 0.000 1.041 361 N CA 0.742 53.962 53.050 0.283 0.000 0.900 361 N CB -0.160 38.420 38.487 0.155 0.000 0.961 361 N HN 0.260 nan 8.380 nan 0.000 0.443 362 E N 0.764 121.223 120.200 0.432 0.000 2.418 362 E HA 0.023 4.391 4.350 0.029 0.000 0.197 362 E C 1.919 178.721 176.600 0.337 0.000 1.026 362 E CA -0.090 56.541 56.400 0.385 0.000 0.862 362 E CB -0.030 29.787 29.700 0.194 0.000 0.799 362 E HN 0.411 nan 8.360 nan 0.000 0.518 363 I N 0.640 121.500 120.570 0.482 0.000 2.163 363 I HA -0.281 3.906 4.170 0.029 0.000 0.243 363 I C 2.269 178.628 176.117 0.404 0.000 1.085 363 I CA 1.112 62.698 61.300 0.477 0.000 1.347 363 I CB -0.996 37.291 38.000 0.478 0.000 1.044 363 I HN 0.082 nan 8.210 nan 0.000 0.408 364 F N 2.020 122.104 119.950 0.224 0.000 2.069 364 F HA -0.286 4.261 4.527 0.033 0.000 0.298 364 F C 2.888 178.654 175.800 -0.057 0.000 1.113 364 F CA 1.958 59.988 58.000 0.050 0.000 1.214 364 F CB -0.517 38.422 39.000 -0.102 0.000 0.978 364 F HN 0.167 nan 8.300 nan 0.000 0.474 365 H N 0.385 119.627 119.070 0.288 0.000 2.387 365 H HA -0.105 4.468 4.556 0.029 0.000 0.299 365 H C 2.148 177.417 175.328 -0.097 0.000 1.090 365 H CA 1.727 57.825 56.048 0.084 0.000 1.332 365 H CB -0.375 29.470 29.762 0.138 0.000 1.386 365 H HN 0.375 nan 8.280 nan 0.000 0.516 366 K N 0.432 120.807 120.400 -0.042 0.000 2.057 366 K HA -0.059 4.279 4.320 0.029 0.000 0.206 366 K C 2.345 178.846 176.600 -0.165 0.000 1.050 366 K CA 0.849 56.953 56.287 -0.306 0.000 0.935 366 K CB 0.043 32.061 32.500 -0.803 0.000 0.715 366 K HN 0.152 nan 8.250 nan 0.000 0.439 367 I N 1.235 121.829 120.570 0.041 0.000 2.179 367 I HA -0.309 3.879 4.170 0.029 0.000 0.242 367 I C 2.160 178.148 176.117 -0.216 0.000 1.088 367 I CA 1.296 62.615 61.300 0.033 0.000 1.357 367 I CB -0.264 37.776 38.000 0.066 0.000 1.051 367 I HN 0.139 nan 8.210 nan 0.000 0.409 368 L N 0.480 121.546 121.223 -0.262 0.000 2.083 368 L HA -0.239 4.118 4.340 0.029 0.000 0.209 368 L C 2.630 179.389 176.870 -0.185 0.000 1.083 368 L CA 1.413 56.108 54.840 -0.242 0.000 0.752 368 L CB -0.660 41.242 42.059 -0.263 0.000 0.899 368 L HN 0.273 nan 8.230 nan 0.000 0.433 369 K N 0.498 120.807 120.400 -0.152 0.000 2.026 369 K HA -0.180 4.157 4.320 0.029 0.000 0.208 369 K C 2.040 178.549 176.600 -0.152 0.000 1.048 369 K CA 2.055 58.265 56.287 -0.129 0.000 0.929 369 K CB -0.029 32.391 32.500 -0.133 0.000 0.713 369 K HN 0.298 nan 8.250 nan 0.000 0.439 370 V N -0.807 119.003 119.914 -0.173 0.000 2.488 370 V HA -0.127 4.011 4.120 0.029 0.000 0.246 370 V C 2.199 178.150 176.094 -0.238 0.000 1.046 370 V CA 1.964 64.170 62.300 -0.156 0.000 1.053 370 V CB -1.100 30.681 31.823 -0.069 0.000 0.679 370 V HN 0.498 nan 8.190 nan 0.000 0.458 371 T N -2.577 111.726 114.554 -0.419 0.000 2.985 371 T HA -0.004 4.363 4.350 0.029 0.000 0.266 371 T C 1.216 175.646 174.700 -0.450 0.000 1.076 371 T CA 0.943 62.626 62.100 -0.694 0.000 1.135 371 T CB -0.510 67.295 68.868 -1.772 0.000 0.890 371 T HN 0.628 nan 8.240 nan 0.000 0.480 372 K N -0.478 119.763 120.400 -0.266 0.000 3.281 372 K HA -0.109 4.229 4.320 0.029 0.000 0.295 372 K C -0.873 175.772 176.600 0.076 0.000 1.233 372 K CA 0.489 56.731 56.287 -0.075 0.000 0.866 372 K CB -1.855 30.626 32.500 -0.031 0.000 1.265 372 K HN 0.454 nan 8.250 nan 0.000 0.482 373 W N 2.200 123.476 121.300 -0.040 0.000 2.308 373 W HA 0.179 4.856 4.660 0.028 0.000 0.324 373 W C 0.781 177.274 176.519 -0.043 0.000 1.387 373 W CA -0.374 56.946 57.345 -0.042 0.000 1.250 373 W CB -0.430 28.992 29.460 -0.064 0.000 1.257 373 W HN 0.117 nan 8.180 nan 0.000 0.554 374 N N 1.695 120.511 118.700 0.194 0.000 2.485 374 N HA 0.422 5.180 4.740 0.029 0.000 0.280 374 N C -0.148 175.417 175.510 0.091 0.000 1.205 374 N CA -0.839 52.278 53.050 0.112 0.000 0.959 374 N CB 1.659 40.196 38.487 0.084 0.000 1.206 374 N HN 0.324 nan 8.380 nan 0.000 0.545 375 Q N 0.000 119.848 119.800 0.080 0.000 2.315 375 Q HA 0.000 4.358 4.340 0.029 0.000 0.214 375 Q CA 0.000 55.846 55.803 0.073 0.000 1.022 375 Q CB 0.000 28.792 28.738 0.091 0.000 1.108 375 Q HN 0.000 nan 8.270 nan 0.000 0.481