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 3g6w_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLYVIDKPIT LHILTQLRDK YTDQINFRKN LVRLGRILGY EISNTLDYEI DATA SEQUENCE VEVETPLGVK TKGVDITDLN NIVIINILRA AVPLVEGLLK AFPKARQGVI DATA SEQUENCE GASRXXXXXX XXXKDMDVYI YYKKIPDIRA KVDNVIIADP MIATASTMLK DATA SEQUENCE VLEEVVKANP KRIYIVSIIS SEYGVNKILS KYPFIYLFTV AIDPELNNKG DATA SEQUENCE YILPGLGDAG DRAFG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.208 177.300 -0.153 0.000 1.155 2 P CA 0.000 62.957 63.100 -0.239 0.000 0.800 2 P CB 0.000 31.542 31.700 -0.263 0.000 0.726 3 L N 1.719 122.803 121.223 -0.232 0.000 2.295 3 L HA 0.558 4.744 4.340 -0.257 0.000 0.285 3 L C -1.359 175.290 176.870 -0.368 0.000 1.035 3 L CA -0.338 54.394 54.840 -0.180 0.000 0.806 3 L CB 0.614 42.586 42.059 -0.146 0.000 1.214 3 L HN 0.280 nan 8.230 nan 0.000 0.426 4 Y N 4.658 124.738 120.300 -0.367 0.000 2.555 4 Y HA 0.458 4.853 4.550 -0.258 0.000 0.326 4 Y C -0.328 175.407 175.900 -0.275 0.000 0.984 4 Y CA -0.757 57.044 58.100 -0.497 0.000 1.298 4 Y CB 1.563 39.208 38.460 -1.359 0.000 1.094 4 Y HN 0.265 nan 8.280 nan 0.000 0.500 5 V N 5.613 125.496 119.914 -0.050 0.000 2.368 5 V HA 0.212 4.178 4.120 -0.257 0.000 0.266 5 V C 0.102 176.236 176.094 0.066 0.000 1.045 5 V CA -0.511 61.801 62.300 0.020 0.000 0.899 5 V CB 0.614 32.436 31.823 -0.003 0.000 1.006 5 V HN 0.461 nan 8.190 nan 0.000 0.470 6 I N 5.598 126.242 120.570 0.122 0.000 2.257 6 I HA 0.239 4.255 4.170 -0.257 0.000 0.290 6 I C 0.378 176.555 176.117 0.101 0.000 1.137 6 I CA -0.377 61.009 61.300 0.143 0.000 1.255 6 I CB 0.315 38.441 38.000 0.209 0.000 1.485 6 I HN 0.713 nan 8.210 nan 0.000 0.534 7 D N 3.712 124.157 120.400 0.076 0.000 3.058 7 D HA 0.118 4.604 4.640 -0.257 0.000 0.272 7 D C 0.311 176.645 176.300 0.058 0.000 1.350 7 D CA -0.460 53.576 54.000 0.061 0.000 0.863 7 D CB 0.413 41.240 40.800 0.045 0.000 1.064 7 D HN 0.034 nan 8.370 nan 0.000 0.488 8 K N 0.830 121.270 120.400 0.066 0.000 2.168 8 K HA 0.171 4.337 4.320 -0.257 0.000 0.258 8 K C -1.535 175.100 176.600 0.058 0.000 1.010 8 K CA -1.748 54.573 56.287 0.058 0.000 0.929 8 K CB 0.733 33.269 32.500 0.061 0.000 0.998 8 K HN -0.107 nan 8.250 nan 0.000 0.479 9 P HA -0.203 nan 4.420 nan 0.000 0.216 9 P C 1.416 178.760 177.300 0.074 0.000 1.154 9 P CA 0.921 64.055 63.100 0.058 0.000 0.865 9 P CB 0.102 31.823 31.700 0.036 0.000 0.789 10 I N -0.252 120.345 120.570 0.046 0.000 2.127 10 I HA -0.257 3.759 4.170 -0.257 0.000 0.241 10 I C 2.001 178.171 176.117 0.088 0.000 1.075 10 I CA 2.426 63.749 61.300 0.038 0.000 1.334 10 I CB -1.279 36.731 38.000 0.018 0.000 1.040 10 I HN 0.036 nan 8.210 nan 0.000 0.405 11 T N -1.462 113.139 114.554 0.079 0.000 2.857 11 T HA -0.107 4.089 4.350 -0.257 0.000 0.266 11 T C 2.064 176.811 174.700 0.079 0.000 1.048 11 T CA 1.360 63.505 62.100 0.076 0.000 1.139 11 T CB -0.936 67.975 68.868 0.073 0.000 0.874 11 T HN 0.376 nan 8.240 nan 0.000 0.455 12 L N 0.382 121.655 121.223 0.084 0.000 2.201 12 L HA -0.089 4.097 4.340 -0.257 0.000 0.212 12 L C 3.029 179.946 176.870 0.078 0.000 1.105 12 L CA 1.482 56.364 54.840 0.070 0.000 0.775 12 L CB -0.742 41.357 42.059 0.065 0.000 0.913 12 L HN 0.475 nan 8.230 nan 0.000 0.440 13 H N 0.740 119.819 119.070 0.015 0.000 2.326 13 H HA -0.121 4.277 4.556 -0.263 0.000 0.301 13 H C 2.252 177.584 175.328 0.006 0.000 1.081 13 H CA 1.756 57.812 56.048 0.013 0.000 1.334 13 H CB 0.193 29.962 29.762 0.012 0.000 1.385 13 H HN 0.290 nan 8.280 nan 0.000 0.504 14 I N 0.645 121.286 120.570 0.118 0.000 2.252 14 I HA -0.250 3.766 4.170 -0.257 0.000 0.245 14 I C 2.943 179.035 176.117 -0.042 0.000 1.102 14 I CA 0.546 61.868 61.300 0.035 0.000 1.385 14 I CB -0.281 37.749 38.000 0.051 0.000 1.064 14 I HN 0.229 nan 8.210 nan 0.000 0.414 15 L N 0.601 121.814 121.223 -0.018 0.000 2.013 15 L HA -0.278 3.908 4.340 -0.257 0.000 0.212 15 L C 2.648 179.500 176.870 -0.031 0.000 1.073 15 L CA 1.962 56.788 54.840 -0.024 0.000 0.753 15 L CB -0.494 41.569 42.059 0.007 0.000 0.890 15 L HN 0.311 nan 8.230 nan 0.000 0.432 16 T N -0.560 113.965 114.554 -0.047 0.000 2.665 16 T HA -0.310 3.886 4.350 -0.257 0.000 0.268 16 T C 1.747 176.415 174.700 -0.052 0.000 1.035 16 T CA 1.890 63.956 62.100 -0.056 0.000 1.151 16 T CB -0.282 68.525 68.868 -0.101 0.000 0.862 16 T HN 0.482 nan 8.240 nan 0.000 0.438 17 Q N 0.206 119.950 119.800 -0.093 0.000 2.170 17 Q HA 0.022 4.207 4.340 -0.257 0.000 0.203 17 Q C 2.435 178.446 176.000 0.019 0.000 0.976 17 Q CA 0.942 56.719 55.803 -0.044 0.000 0.858 17 Q CB -0.366 28.331 28.738 -0.069 0.000 0.907 17 Q HN 0.491 nan 8.270 nan 0.000 0.433 18 L N 0.058 121.264 121.223 -0.028 0.000 2.027 18 L HA -0.197 3.989 4.340 -0.257 0.000 0.206 18 L C 2.490 179.473 176.870 0.188 0.000 1.074 18 L CA 1.283 56.113 54.840 -0.017 0.000 0.745 18 L CB -0.296 41.648 42.059 -0.192 0.000 0.898 18 L HN 0.159 nan 8.230 nan 0.000 0.433 19 R N -0.330 120.231 120.500 0.101 0.000 2.096 19 R HA -0.134 4.052 4.340 -0.257 0.000 0.235 19 R C 0.673 177.022 176.300 0.083 0.000 1.127 19 R CA 0.595 56.756 56.100 0.101 0.000 0.968 19 R CB -0.497 29.834 30.300 0.051 0.000 0.861 19 R HN 0.228 nan 8.270 nan 0.000 0.440 20 D N 1.991 122.429 120.400 0.064 0.000 2.455 20 D HA -0.081 4.405 4.640 -0.257 0.000 0.265 20 D C 0.530 176.864 176.300 0.056 0.000 1.284 20 D CA 0.303 54.327 54.000 0.039 0.000 0.944 20 D CB 0.773 41.611 40.800 0.065 0.000 1.121 20 D HN 0.128 nan 8.370 nan 0.000 0.525 21 K N 3.078 123.452 120.400 -0.044 0.000 2.585 21 K HA -0.163 4.003 4.320 -0.257 0.000 0.194 21 K C 1.190 177.823 176.600 0.054 0.000 1.037 21 K CA 1.216 57.477 56.287 -0.043 0.000 0.964 21 K CB -0.385 32.032 32.500 -0.138 0.000 0.787 21 K HN 0.563 nan 8.250 nan 0.000 0.488 22 Y N 0.841 121.162 120.300 0.036 0.000 2.482 22 Y HA 0.088 4.478 4.550 -0.267 0.000 0.270 22 Y C 0.134 176.059 175.900 0.041 0.000 1.152 22 Y CA -0.647 57.470 58.100 0.029 0.000 1.292 22 Y CB 0.633 39.106 38.460 0.022 0.000 1.070 22 Y HN -0.037 nan 8.280 nan 0.000 0.528 23 T N 1.924 116.612 114.554 0.223 0.000 2.794 23 T HA 0.054 4.250 4.350 -0.257 0.000 0.296 23 T C -0.200 174.598 174.700 0.164 0.000 0.949 23 T CA -0.755 61.453 62.100 0.179 0.000 1.101 23 T CB 0.491 69.478 68.868 0.198 0.000 0.905 23 T HN 0.249 nan 8.240 nan 0.000 0.516 24 D N 1.848 122.320 120.400 0.120 0.000 2.393 24 D HA 0.015 4.501 4.640 -0.257 0.000 0.246 24 D C 1.484 177.854 176.300 0.117 0.000 1.275 24 D CA -0.579 53.475 54.000 0.089 0.000 0.979 24 D CB 0.481 41.315 40.800 0.056 0.000 1.101 24 D HN 0.608 nan 8.370 nan 0.000 0.505 25 Q N -0.591 119.252 119.800 0.072 0.000 2.224 25 Q HA -0.137 4.049 4.340 -0.257 0.000 0.203 25 Q C 1.818 177.881 176.000 0.105 0.000 0.970 25 Q CA 1.107 56.961 55.803 0.084 0.000 0.865 25 Q CB -0.266 28.489 28.738 0.029 0.000 0.922 25 Q HN 0.663 nan 8.270 nan 0.000 0.445 26 I N 1.180 121.791 120.570 0.070 0.000 2.233 26 I HA -0.219 3.797 4.170 -0.257 0.000 0.243 26 I C 1.959 178.110 176.117 0.058 0.000 1.093 26 I CA 0.965 62.292 61.300 0.046 0.000 1.380 26 I CB -0.314 37.703 38.000 0.028 0.000 1.067 26 I HN 0.364 nan 8.210 nan 0.000 0.413 27 N N 0.322 119.070 118.700 0.079 0.000 2.331 27 N HA -0.148 4.438 4.740 -0.257 0.000 0.180 27 N C 1.808 177.369 175.510 0.085 0.000 1.019 27 N CA 1.095 54.186 53.050 0.069 0.000 0.881 27 N CB -0.106 38.424 38.487 0.072 0.000 0.972 27 N HN 0.249 nan 8.380 nan 0.000 0.435 28 F N 2.384 122.335 119.950 0.002 0.000 2.098 28 F HA -0.036 4.496 4.527 0.008 0.000 0.294 28 F C 2.690 178.482 175.800 -0.014 0.000 1.107 28 F CA 1.126 59.128 58.000 0.003 0.000 1.234 28 F CB -0.066 38.942 39.000 0.014 0.000 1.002 28 F HN -0.160 nan 8.300 nan 0.000 0.472 29 R N 0.308 120.919 120.500 0.185 0.000 2.081 29 R HA -0.200 3.986 4.340 -0.257 0.000 0.235 29 R C 2.230 178.495 176.300 -0.057 0.000 1.131 29 R CA 1.612 57.738 56.100 0.044 0.000 0.960 29 R CB -0.255 30.046 30.300 0.003 0.000 0.856 29 R HN 0.070 nan 8.270 nan 0.000 0.436 30 K N 0.722 121.100 120.400 -0.038 0.000 2.097 30 K HA -0.076 4.090 4.320 -0.257 0.000 0.206 30 K C 1.645 178.198 176.600 -0.080 0.000 1.049 30 K CA 1.575 57.832 56.287 -0.050 0.000 0.933 30 K CB -0.133 32.353 32.500 -0.024 0.000 0.717 30 K HN 0.223 nan 8.250 nan 0.000 0.442 31 N N 0.091 118.721 118.700 -0.116 0.000 2.331 31 N HA -0.062 4.524 4.740 -0.257 0.000 0.180 31 N C 1.561 176.965 175.510 -0.176 0.000 1.019 31 N CA 0.688 53.655 53.050 -0.138 0.000 0.881 31 N CB 0.022 38.410 38.487 -0.166 0.000 0.972 31 N HN 0.185 nan 8.380 nan 0.000 0.435 32 L N 0.286 121.373 121.223 -0.227 0.000 2.093 32 L HA -0.087 4.099 4.340 -0.257 0.000 0.208 32 L C 2.090 178.891 176.870 -0.116 0.000 1.085 32 L CA 0.684 55.411 54.840 -0.187 0.000 0.755 32 L CB -0.233 41.725 42.059 -0.169 0.000 0.904 32 L HN -0.036 nan 8.230 nan 0.000 0.435 33 V N -0.281 119.570 119.914 -0.105 0.000 2.307 33 V HA -0.242 3.724 4.120 -0.257 0.000 0.245 33 V C 2.584 178.617 176.094 -0.101 0.000 1.045 33 V CA 1.558 63.802 62.300 -0.093 0.000 1.024 33 V CB -0.584 31.190 31.823 -0.082 0.000 0.651 33 V HN 0.413 nan 8.190 nan 0.000 0.449 34 R N -0.239 120.207 120.500 -0.089 0.000 2.096 34 R HA -0.163 4.023 4.340 -0.257 0.000 0.240 34 R C 2.310 178.559 176.300 -0.085 0.000 1.139 34 R CA 1.628 57.681 56.100 -0.078 0.000 0.952 34 R CB -0.584 29.686 30.300 -0.049 0.000 0.854 34 R HN 0.408 nan 8.270 nan 0.000 0.436 35 L N -0.326 120.850 121.223 -0.079 0.000 2.093 35 L HA -0.088 4.098 4.340 -0.257 0.000 0.208 35 L C 2.587 179.406 176.870 -0.086 0.000 1.085 35 L CA 1.236 56.038 54.840 -0.063 0.000 0.755 35 L CB -0.743 41.285 42.059 -0.052 0.000 0.904 35 L HN 0.391 nan 8.230 nan 0.000 0.435 36 G N 0.633 109.371 108.800 -0.103 0.000 2.440 36 G HA2 -0.307 3.499 3.960 -0.257 0.000 0.218 36 G HA3 -0.307 3.499 3.960 -0.257 0.000 0.218 36 G C 1.666 176.438 174.900 -0.213 0.000 1.154 36 G CA 1.004 46.032 45.100 -0.119 0.000 0.767 36 G HN 0.447 nan 8.290 nan 0.000 0.552 37 R N 0.081 120.420 120.500 -0.269 0.000 2.073 37 R HA 0.176 4.362 4.340 -0.257 0.000 0.229 37 R C 2.374 178.304 176.300 -0.617 0.000 1.120 37 R CA 1.168 56.973 56.100 -0.492 0.000 0.967 37 R CB -0.533 29.506 30.300 -0.435 0.000 0.862 37 R HN 0.361 nan 8.270 nan 0.000 0.436 38 I N 0.830 121.224 120.570 -0.293 0.000 2.226 38 I HA -0.232 3.783 4.170 -0.257 0.000 0.245 38 I C 2.161 178.231 176.117 -0.078 0.000 1.100 38 I CA 0.769 62.005 61.300 -0.107 0.000 1.374 38 I CB -0.219 37.782 38.000 0.001 0.000 1.057 38 I HN 0.247 nan 8.210 nan 0.000 0.413 39 L N 0.608 121.773 121.223 -0.097 0.000 2.131 39 L HA -0.137 4.048 4.340 -0.257 0.000 0.210 39 L C 2.543 179.314 176.870 -0.166 0.000 1.092 39 L CA 2.092 56.895 54.840 -0.062 0.000 0.759 39 L CB -1.809 40.228 42.059 -0.036 0.000 0.903 39 L HN 0.284 nan 8.230 nan 0.000 0.435 40 G N -2.158 106.482 108.800 -0.267 0.000 2.448 40 G HA2 -0.275 3.531 3.960 -0.257 0.000 0.218 40 G HA3 -0.275 3.531 3.960 -0.257 0.000 0.218 40 G C 1.297 176.035 174.900 -0.270 0.000 1.135 40 G CA 0.122 45.024 45.100 -0.330 0.000 0.784 40 G HN 0.291 nan 8.290 nan 0.000 0.543 41 Y N 1.063 121.234 120.300 -0.214 0.000 2.395 41 Y HA 0.084 4.483 4.550 -0.252 0.000 0.293 41 Y C 2.675 178.526 175.900 -0.081 0.000 1.123 41 Y CA 0.220 58.225 58.100 -0.157 0.000 1.227 41 Y CB -0.062 38.328 38.460 -0.117 0.000 1.012 41 Y HN 0.146 nan 8.280 nan 0.000 0.552 42 E N 0.258 120.510 120.200 0.088 0.000 2.016 42 E HA -0.142 4.054 4.350 -0.257 0.000 0.190 42 E C 2.451 179.041 176.600 -0.015 0.000 0.985 42 E CA 0.913 57.391 56.400 0.129 0.000 0.802 42 E CB -0.705 29.155 29.700 0.267 0.000 0.762 42 E HN 0.398 nan 8.360 nan 0.000 0.448 43 I N 1.541 121.879 120.570 -0.386 0.000 2.300 43 I HA -0.310 3.705 4.170 -0.257 0.000 0.252 43 I C 2.213 178.211 176.117 -0.199 0.000 1.119 43 I CA 0.955 61.898 61.300 -0.595 0.000 1.384 43 I CB -0.189 37.316 38.000 -0.824 0.000 1.062 43 I HN -0.010 nan 8.210 nan 0.000 0.426 44 S N 0.809 116.518 115.700 0.014 0.000 2.356 44 S HA -0.159 4.157 4.470 -0.257 0.000 0.223 44 S C 1.667 176.305 174.600 0.063 0.000 1.032 44 S CA 1.307 59.564 58.200 0.095 0.000 1.005 44 S CB -0.382 62.881 63.200 0.105 0.000 0.867 44 S HN 0.494 nan 8.310 nan 0.000 0.449 45 N N 1.232 119.973 118.700 0.068 0.000 2.364 45 N HA -0.081 4.505 4.740 -0.257 0.000 0.183 45 N C 1.795 177.398 175.510 0.154 0.000 1.022 45 N CA 1.596 54.700 53.050 0.089 0.000 0.883 45 N CB -0.500 38.046 38.487 0.098 0.000 0.965 45 N HN 0.687 nan 8.380 nan 0.000 0.438 46 T N -1.992 112.652 114.554 0.150 0.000 3.065 46 T HA 0.178 4.374 4.350 -0.257 0.000 0.252 46 T C 1.040 175.828 174.700 0.147 0.000 1.099 46 T CA -0.145 62.068 62.100 0.188 0.000 1.063 46 T CB 0.025 69.014 68.868 0.201 0.000 0.948 46 T HN -0.041 nan 8.240 nan 0.000 0.506 47 L N 2.026 123.313 121.223 0.108 0.000 2.473 47 L HA 0.256 4.441 4.340 -0.257 0.000 0.268 47 L C 0.525 177.490 176.870 0.158 0.000 1.215 47 L CA -0.506 54.388 54.840 0.090 0.000 0.823 47 L CB 0.262 42.339 42.059 0.030 0.000 1.099 47 L HN 0.235 nan 8.230 nan 0.000 0.483 48 D N 0.796 121.248 120.400 0.087 0.000 2.424 48 D HA 0.199 4.685 4.640 -0.257 0.000 0.244 48 D C -0.913 175.452 176.300 0.108 0.000 1.134 48 D CA 0.620 54.641 54.000 0.035 0.000 0.881 48 D CB 0.888 41.686 40.800 -0.003 0.000 1.191 48 D HN 0.313 nan 8.370 nan 0.000 0.445 49 Y N -1.245 119.070 120.300 0.025 0.000 2.562 49 Y HA 0.468 4.864 4.550 -0.257 0.000 0.345 49 Y C -0.834 175.078 175.900 0.019 0.000 1.045 49 Y CA -1.232 56.880 58.100 0.020 0.000 1.028 49 Y CB 0.997 39.469 38.460 0.021 0.000 1.297 49 Y HN 0.265 nan 8.280 nan 0.000 0.463 50 E N 2.871 123.174 120.200 0.171 0.000 2.244 50 E HA 0.549 4.745 4.350 -0.257 0.000 0.266 50 E C -1.052 175.655 176.600 0.179 0.000 0.914 50 E CA -1.131 55.321 56.400 0.088 0.000 0.794 50 E CB 2.380 32.105 29.700 0.042 0.000 1.210 50 E HN 0.505 nan 8.360 nan 0.000 0.414 51 I N 2.459 123.104 120.570 0.125 0.000 2.416 51 I HA 0.147 4.163 4.170 -0.257 0.000 0.288 51 I C 0.572 176.731 176.117 0.071 0.000 1.051 51 I CA -0.505 60.866 61.300 0.119 0.000 1.375 51 I CB 0.371 38.427 38.000 0.093 0.000 1.407 51 I HN 0.516 nan 8.210 nan 0.000 0.516 52 V N 3.086 123.036 119.914 0.060 0.000 3.181 52 V HA 0.703 4.669 4.120 -0.257 0.000 0.314 52 V C -0.511 175.600 176.094 0.027 0.000 1.173 52 V CA -0.852 61.471 62.300 0.038 0.000 1.052 52 V CB 2.327 34.169 31.823 0.033 0.000 1.123 52 V HN 0.802 nan 8.190 nan 0.000 0.454 53 E N 0.053 120.264 120.200 0.019 0.000 2.256 53 E HA 0.691 4.887 4.350 -0.257 0.000 0.268 53 E C -1.519 175.087 176.600 0.009 0.000 0.877 53 E CA -0.753 55.655 56.400 0.014 0.000 0.757 53 E CB 2.313 32.020 29.700 0.013 0.000 1.183 53 E HN 1.050 nan 8.360 nan 0.000 0.418 54 V N 0.586 120.504 119.914 0.006 0.000 2.876 54 V HA 0.563 4.529 4.120 -0.257 0.000 0.312 54 V C -0.433 175.662 176.094 0.001 0.000 1.085 54 V CA -0.988 61.314 62.300 0.003 0.000 0.945 54 V CB 1.724 33.547 31.823 0.000 0.000 1.017 54 V HN 0.777 nan 8.190 nan 0.000 0.428 55 E N 2.013 122.213 120.200 0.001 0.000 2.301 55 E HA 0.541 4.737 4.350 -0.257 0.000 0.275 55 E C -0.088 176.511 176.600 -0.002 0.000 1.030 55 E CA -0.238 56.162 56.400 -0.000 0.000 0.852 55 E CB 1.615 31.315 29.700 0.000 0.000 1.060 55 E HN 1.077 nan 8.360 nan 0.000 0.401 56 T N 0.814 115.367 114.554 -0.003 0.000 2.936 56 T HA 0.327 4.523 4.350 -0.257 0.000 0.282 56 T C -1.877 172.821 174.700 -0.004 0.000 1.003 56 T CA -1.682 60.416 62.100 -0.004 0.000 1.005 56 T CB 1.310 70.175 68.868 -0.005 0.000 1.097 56 T HN 0.228 nan 8.240 nan 0.000 0.532 57 P HA -0.052 nan 4.420 nan 0.000 0.216 57 P C 1.254 178.552 177.300 -0.004 0.000 1.154 57 P CA 1.115 64.212 63.100 -0.004 0.000 0.865 57 P CB -0.077 31.620 31.700 -0.005 0.000 0.789 58 L N -1.997 119.223 121.223 -0.004 0.000 2.693 58 L HA 0.121 4.307 4.340 -0.257 0.000 0.242 58 L C 1.250 178.118 176.870 -0.002 0.000 1.157 58 L CA 0.599 55.437 54.840 -0.003 0.000 0.929 58 L CB -1.338 40.719 42.059 -0.003 0.000 1.103 58 L HN 0.203 nan 8.230 nan 0.000 0.430 59 G N 0.659 109.458 108.800 -0.002 0.000 2.179 59 G HA2 -0.264 3.542 3.960 -0.257 0.000 0.257 59 G HA3 -0.264 3.542 3.960 -0.257 0.000 0.257 59 G C 0.213 175.112 174.900 -0.001 0.000 1.010 59 G CA 0.371 45.470 45.100 -0.001 0.000 0.736 59 G HN 0.291 nan 8.290 nan 0.000 0.513 60 V N -2.898 117.015 119.914 -0.001 0.000 2.547 60 V HA 0.750 4.716 4.120 -0.257 0.000 0.299 60 V C 0.370 176.464 176.094 0.000 0.000 1.040 60 V CA -1.747 60.553 62.300 -0.000 0.000 0.913 60 V CB 1.773 33.596 31.823 -0.001 0.000 0.992 60 V HN 0.236 nan 8.190 nan 0.000 0.449 61 K N 1.704 122.104 120.400 0.001 0.000 2.174 61 K HA 0.666 4.832 4.320 -0.257 0.000 0.275 61 K C -0.298 176.303 176.600 0.003 0.000 1.015 61 K CA -0.240 56.049 56.287 0.002 0.000 0.933 61 K CB 1.684 34.186 32.500 0.004 0.000 1.025 61 K HN 0.920 nan 8.250 nan 0.000 0.463 62 T N 1.446 116.002 114.554 0.003 0.000 2.956 62 T HA 0.234 4.430 4.350 -0.257 0.000 0.312 62 T C -1.153 173.551 174.700 0.006 0.000 1.151 62 T CA -0.854 61.248 62.100 0.003 0.000 1.024 62 T CB 0.968 69.836 68.868 -0.000 0.000 1.140 62 T HN 0.405 nan 8.240 nan 0.000 0.473 63 K N 1.581 121.986 120.400 0.009 0.000 2.258 63 K HA 0.578 4.744 4.320 -0.257 0.000 0.264 63 K C 0.449 177.055 176.600 0.010 0.000 1.007 63 K CA -0.274 56.022 56.287 0.015 0.000 0.941 63 K CB 0.816 33.329 32.500 0.021 0.000 0.966 63 K HN 0.713 nan 8.250 nan 0.000 0.480 64 G N 0.116 108.925 108.800 0.015 0.000 2.866 64 G HA2 0.557 4.363 3.960 -0.257 0.000 0.289 64 G HA3 0.557 4.363 3.960 -0.257 0.000 0.289 64 G C -1.530 173.378 174.900 0.013 0.000 1.396 64 G CA -0.548 44.554 45.100 0.004 0.000 0.848 64 G HN 0.369 nan 8.290 nan 0.000 0.515 65 V N -0.083 119.822 119.914 -0.014 0.000 2.769 65 V HA 0.658 4.624 4.120 -0.257 0.000 0.312 65 V C -1.283 174.807 176.094 -0.007 0.000 1.061 65 V CA -0.501 61.786 62.300 -0.021 0.000 0.931 65 V CB 2.113 33.838 31.823 -0.164 0.000 1.010 65 V HN 0.851 nan 8.190 nan 0.000 0.433 66 D N 2.406 122.837 120.400 0.051 0.000 2.736 66 D HA 0.418 4.904 4.640 -0.257 0.000 0.243 66 D C -0.558 175.805 176.300 0.105 0.000 1.304 66 D CA -0.387 53.645 54.000 0.053 0.000 0.934 66 D CB 1.261 42.093 40.800 0.054 0.000 1.382 66 D HN 0.454 nan 8.370 nan 0.000 0.571 67 I N 4.568 125.182 120.570 0.073 0.000 2.268 67 I HA 0.042 4.058 4.170 -0.257 0.000 0.298 67 I C 1.495 177.666 176.117 0.090 0.000 1.185 67 I CA -0.084 61.284 61.300 0.113 0.000 1.548 67 I CB 0.071 38.117 38.000 0.075 0.000 1.492 67 I HN 0.498 nan 8.210 nan 0.000 0.711 68 T N 1.904 116.513 114.554 0.092 0.000 2.620 68 T HA -0.249 3.947 4.350 -0.257 0.000 0.267 68 T C 1.374 176.098 174.700 0.040 0.000 1.044 68 T CA 1.826 63.960 62.100 0.057 0.000 1.161 68 T CB -0.187 68.710 68.868 0.049 0.000 0.862 68 T HN 0.523 nan 8.240 nan 0.000 0.438 69 D N 0.764 121.187 120.400 0.039 0.000 2.389 69 D HA -0.007 4.479 4.640 -0.257 0.000 0.221 69 D C 1.719 178.016 176.300 -0.005 0.000 0.974 69 D CA 0.306 54.310 54.000 0.007 0.000 0.923 69 D CB -0.386 40.413 40.800 -0.002 0.000 0.892 69 D HN 0.382 nan 8.370 nan 0.000 0.518 70 L N 0.248 121.495 121.223 0.039 0.000 2.456 70 L HA -0.066 4.119 4.340 -0.257 0.000 0.224 70 L C 1.615 178.515 176.870 0.051 0.000 1.148 70 L CA 0.526 55.414 54.840 0.080 0.000 0.825 70 L CB -0.092 42.035 42.059 0.114 0.000 0.937 70 L HN 0.022 nan 8.230 nan 0.000 0.450 71 N N -0.278 118.435 118.700 0.022 0.000 2.325 71 N HA 0.019 4.605 4.740 -0.257 0.000 0.182 71 N C 0.117 175.623 175.510 -0.007 0.000 1.088 71 N CA 0.345 53.403 53.050 0.013 0.000 0.879 71 N CB 0.308 38.803 38.487 0.013 0.000 0.983 71 N HN 0.298 nan 8.380 nan 0.000 0.471 72 N N 1.420 120.104 118.700 -0.026 0.000 3.114 72 N HA 0.226 4.812 4.740 -0.257 0.000 0.289 72 N C -0.795 174.661 175.510 -0.090 0.000 1.519 72 N CA -0.029 52.995 53.050 -0.044 0.000 1.026 72 N CB 1.054 39.522 38.487 -0.032 0.000 1.306 72 N HN 0.039 nan 8.380 nan 0.000 0.495 73 I N 0.758 121.264 120.570 -0.107 0.000 2.498 73 I HA 0.408 4.424 4.170 -0.257 0.000 0.290 73 I C -0.125 175.920 176.117 -0.120 0.000 1.032 73 I CA -0.917 60.271 61.300 -0.188 0.000 1.073 73 I CB 2.131 39.929 38.000 -0.338 0.000 1.251 73 I HN -0.232 nan 8.210 nan 0.000 0.426 74 V N 6.880 126.723 119.914 -0.118 0.000 2.380 74 V HA 0.428 4.394 4.120 -0.257 0.000 0.286 74 V C 0.138 176.187 176.094 -0.074 0.000 1.015 74 V CA -0.421 61.837 62.300 -0.070 0.000 0.834 74 V CB 1.910 33.705 31.823 -0.047 0.000 1.009 74 V HN 0.469 nan 8.190 nan 0.000 0.428 75 I N 5.657 126.193 120.570 -0.056 0.000 2.395 75 I HA 0.394 4.409 4.170 -0.257 0.000 0.289 75 I C -0.183 175.926 176.117 -0.013 0.000 1.023 75 I CA -0.151 61.125 61.300 -0.040 0.000 1.350 75 I CB 1.295 39.287 38.000 -0.013 0.000 1.409 75 I HN 0.415 nan 8.210 nan 0.000 0.507 76 I N 6.500 127.065 120.570 -0.008 0.000 2.312 76 I HA 0.177 4.193 4.170 -0.257 0.000 0.290 76 I C 0.080 176.207 176.117 0.018 0.000 1.008 76 I CA -0.379 60.923 61.300 0.002 0.000 1.226 76 I CB 0.898 38.894 38.000 -0.006 0.000 1.371 76 I HN 0.551 nan 8.210 nan 0.000 0.468 77 N N 8.428 127.146 118.700 0.031 0.000 2.420 77 N HA 0.326 4.912 4.740 -0.257 0.000 0.249 77 N C -0.687 174.854 175.510 0.051 0.000 1.033 77 N CA -0.295 52.784 53.050 0.048 0.000 0.944 77 N CB 0.946 39.471 38.487 0.063 0.000 1.113 77 N HN 0.499 nan 8.380 nan 0.000 0.502 78 I N 4.580 125.177 120.570 0.046 0.000 2.337 78 I HA 0.104 4.119 4.170 -0.257 0.000 0.291 78 I C 0.880 177.028 176.117 0.051 0.000 1.046 78 I CA -0.657 60.664 61.300 0.036 0.000 1.324 78 I CB 0.791 38.806 38.000 0.026 0.000 1.409 78 I HN 0.310 nan 8.210 nan 0.000 0.494 79 L N 8.478 129.731 121.223 0.050 0.000 2.776 79 L HA -0.169 4.016 4.340 -0.257 0.000 0.283 79 L C 1.027 177.906 176.870 0.015 0.000 1.194 79 L CA 0.935 55.804 54.840 0.048 0.000 0.947 79 L CB -0.364 41.733 42.059 0.064 0.000 1.255 79 L HN 0.837 nan 8.230 nan 0.000 0.481 80 R N 1.796 122.294 120.500 -0.003 0.000 3.937 80 R HA -0.180 4.006 4.340 -0.257 0.000 0.100 80 R C 1.329 177.772 176.300 0.239 0.000 0.497 80 R CA 0.953 56.992 56.100 -0.101 0.000 0.788 80 R CB -1.688 28.497 30.300 -0.192 0.000 0.914 80 R HN 0.589 nan 8.270 nan 0.000 0.591 81 A N 1.247 124.206 122.820 0.231 0.000 2.023 81 A HA -0.192 3.974 4.320 -0.257 0.000 0.223 81 A C 2.152 179.890 177.584 0.256 0.000 1.180 81 A CA 3.880 56.108 52.037 0.317 0.000 0.659 81 A CB -0.740 18.380 19.000 0.200 0.000 0.817 81 A HN 0.822 nan 8.150 nan 0.000 0.466 82 A N -0.741 122.191 122.820 0.187 0.000 1.930 82 A HA 0.049 4.215 4.320 -0.257 0.000 0.217 82 A C 2.181 179.845 177.584 0.133 0.000 1.175 82 A CA 1.606 53.722 52.037 0.132 0.000 0.627 82 A CB -0.952 18.106 19.000 0.097 0.000 0.815 82 A HN 0.508 nan 8.150 nan 0.000 0.443 83 V N 0.629 120.663 119.914 0.200 0.000 2.250 83 V HA -0.261 3.705 4.120 -0.257 0.000 0.253 83 V C 0.013 176.148 176.094 0.068 0.000 1.065 83 V CA 2.813 65.214 62.300 0.168 0.000 1.039 83 V CB -1.782 30.233 31.823 0.320 0.000 0.647 83 V HN 0.421 nan 8.190 nan 0.000 0.446 84 P HA -0.095 nan 4.420 nan 0.000 0.216 84 P C 1.905 179.189 177.300 -0.027 0.000 1.153 84 P CA 0.948 64.023 63.100 -0.042 0.000 0.844 84 P CB -0.069 31.584 31.700 -0.078 0.000 0.787 85 L N -0.428 120.795 121.223 0.001 0.000 2.046 85 L HA -0.117 4.069 4.340 -0.257 0.000 0.208 85 L C 2.083 178.942 176.870 -0.017 0.000 1.077 85 L CA 1.803 56.635 54.840 -0.013 0.000 0.747 85 L CB -1.110 40.957 42.059 0.013 0.000 0.896 85 L HN -0.199 nan 8.230 nan 0.000 0.432 86 V N -0.490 119.429 119.914 0.007 0.000 2.515 86 V HA -0.272 3.694 4.120 -0.257 0.000 0.250 86 V C 2.488 178.574 176.094 -0.013 0.000 1.058 86 V CA 1.744 64.049 62.300 0.009 0.000 1.064 86 V CB -0.749 31.092 31.823 0.031 0.000 0.675 86 V HN 0.571 nan 8.190 nan 0.000 0.461 87 E N 0.402 120.589 120.200 -0.021 0.000 2.265 87 E HA -0.161 4.035 4.350 -0.257 0.000 0.196 87 E C 2.150 178.706 176.600 -0.073 0.000 0.996 87 E CA 1.200 57.577 56.400 -0.040 0.000 0.832 87 E CB -0.218 29.456 29.700 -0.042 0.000 0.756 87 E HN 0.623 nan 8.360 nan 0.000 0.491 88 G N 0.438 109.184 108.800 -0.089 0.000 2.437 88 G HA2 -0.112 3.694 3.960 -0.257 0.000 0.212 88 G HA3 -0.112 3.694 3.960 -0.257 0.000 0.212 88 G C 1.476 176.259 174.900 -0.196 0.000 1.174 88 G CA 0.054 45.068 45.100 -0.142 0.000 0.811 88 G HN 0.155 nan 8.290 nan 0.000 0.537 89 L N 0.363 121.505 121.223 -0.136 0.000 2.043 89 L HA -0.076 4.110 4.340 -0.257 0.000 0.212 89 L C 2.785 179.568 176.870 -0.145 0.000 1.075 89 L CA 0.737 55.505 54.840 -0.120 0.000 0.752 89 L CB -0.437 41.646 42.059 0.039 0.000 0.891 89 L HN 0.153 nan 8.230 nan 0.000 0.432 90 L N -0.308 120.871 121.223 -0.075 0.000 2.349 90 L HA -0.187 3.999 4.340 -0.257 0.000 0.220 90 L C 2.419 179.207 176.870 -0.136 0.000 1.130 90 L CA 0.767 55.573 54.840 -0.056 0.000 0.791 90 L CB -0.463 41.580 42.059 -0.026 0.000 0.918 90 L HN 0.261 nan 8.230 nan 0.000 0.444 91 K N -0.088 120.183 120.400 -0.215 0.000 2.366 91 K HA 0.033 4.199 4.320 -0.257 0.000 0.198 91 K C 1.769 178.174 176.600 -0.325 0.000 1.044 91 K CA 1.110 57.260 56.287 -0.228 0.000 0.973 91 K CB 0.079 32.431 32.500 -0.247 0.000 0.767 91 K HN 0.278 nan 8.250 nan 0.000 0.475 92 A N -0.344 122.139 122.820 -0.562 0.000 2.229 92 A HA 0.256 4.422 4.320 -0.257 0.000 0.211 92 A C 0.405 177.412 177.584 -0.961 0.000 1.193 92 A CA -0.138 51.406 52.037 -0.822 0.000 0.879 92 A CB 0.318 18.545 19.000 -1.287 0.000 0.911 92 A HN 0.164 nan 8.150 nan 0.000 0.492 93 F N -0.722 119.169 119.950 -0.098 0.000 2.593 93 F HA 0.314 4.687 4.527 -0.257 0.000 0.336 93 F C -2.130 173.632 175.800 -0.062 0.000 1.491 93 F CA -1.606 56.343 58.000 -0.084 0.000 1.114 93 F CB 1.314 40.245 39.000 -0.116 0.000 1.468 93 F HN 0.007 nan 8.300 nan 0.000 0.579 94 P HA -0.167 nan 4.420 nan 0.000 0.216 94 P C 0.948 178.273 177.300 0.041 0.000 1.150 94 P CA 1.505 64.620 63.100 0.025 0.000 0.837 94 P CB 0.195 31.896 31.700 0.003 0.000 0.786 95 K N -0.865 119.569 120.400 0.056 0.000 2.505 95 K HA 0.234 4.400 4.320 -0.257 0.000 0.192 95 K C 0.743 177.364 176.600 0.035 0.000 1.025 95 K CA -0.212 56.099 56.287 0.040 0.000 1.086 95 K CB -0.136 32.386 32.500 0.036 0.000 0.840 95 K HN 0.088 nan 8.250 nan 0.000 0.514 96 A N 1.227 124.078 122.820 0.052 0.000 2.371 96 A HA 0.384 4.549 4.320 -0.257 0.000 0.257 96 A C -0.195 177.396 177.584 0.012 0.000 1.089 96 A CA -0.350 51.700 52.037 0.021 0.000 0.794 96 A CB 0.402 19.424 19.000 0.037 0.000 1.029 96 A HN 0.194 nan 8.150 nan 0.000 0.488 97 R N 0.320 120.817 120.500 -0.005 0.000 2.573 97 R HA 0.547 4.733 4.340 -0.257 0.000 0.272 97 R C -0.520 175.780 176.300 -0.000 0.000 1.009 97 R CA -0.220 55.880 56.100 -0.000 0.000 1.059 97 R CB 1.103 31.400 30.300 -0.005 0.000 1.112 97 R HN 0.838 nan 8.270 nan 0.000 0.517 98 Q N -0.425 119.381 119.800 0.009 0.000 2.365 98 Q HA 0.599 4.785 4.340 -0.257 0.000 0.269 98 Q C -0.674 175.336 176.000 0.018 0.000 1.061 98 Q CA -0.865 54.947 55.803 0.014 0.000 0.816 98 Q CB 2.608 31.362 28.738 0.026 0.000 1.325 98 Q HN 0.782 nan 8.270 nan 0.000 0.446 99 G N 0.183 108.992 108.800 0.015 0.000 2.481 99 G HA2 0.676 4.482 3.960 -0.257 0.000 0.315 99 G HA3 0.676 4.482 3.960 -0.257 0.000 0.315 99 G C -1.059 173.863 174.900 0.037 0.000 1.231 99 G CA -0.581 44.528 45.100 0.014 0.000 0.968 99 G HN 0.468 nan 8.290 nan 0.000 0.482 100 V N -0.743 119.207 119.914 0.061 0.000 2.876 100 V HA 0.842 4.807 4.120 -0.257 0.000 0.312 100 V C -0.681 175.470 176.094 0.095 0.000 1.085 100 V CA -1.101 61.265 62.300 0.110 0.000 0.945 100 V CB 1.676 33.619 31.823 0.200 0.000 1.017 100 V HN 0.754 nan 8.190 nan 0.000 0.428 101 I N 2.116 122.733 120.570 0.078 0.000 2.730 101 I HA 0.855 4.871 4.170 -0.257 0.000 0.298 101 I C 0.209 176.329 176.117 0.005 0.000 1.089 101 I CA -0.584 60.722 61.300 0.011 0.000 1.041 101 I CB 2.374 40.343 38.000 -0.052 0.000 1.235 101 I HN 1.027 nan 8.210 nan 0.000 0.423 102 G N 4.623 113.335 108.800 -0.148 0.000 2.544 102 G HA2 0.809 4.614 3.960 -0.257 0.000 0.313 102 G HA3 0.809 4.614 3.960 -0.257 0.000 0.313 102 G C -1.425 172.805 174.900 -1.117 0.000 1.316 102 G CA -0.300 44.473 45.100 -0.546 0.000 0.944 102 G HN 0.829 nan 8.290 nan 0.000 0.489 103 A N 1.439 123.860 122.820 -0.665 0.000 2.609 103 A HA 0.980 5.145 4.320 -0.257 0.000 0.291 103 A C -0.302 177.336 177.584 0.090 0.000 1.096 103 A CA -0.090 51.763 52.037 -0.306 0.000 0.684 103 A CB 1.759 20.681 19.000 -0.130 0.000 1.282 103 A HN 2.278 nan 8.150 nan 0.000 0.412 104 S N 0.208 116.017 115.700 0.182 0.000 2.565 104 S HA 0.638 4.953 4.470 -0.257 0.000 0.274 104 S C -0.577 174.082 174.600 0.098 0.000 1.144 104 S CA -1.066 57.236 58.200 0.170 0.000 0.849 104 S CB 0.874 64.223 63.200 0.249 0.000 1.103 104 S HN 0.921 nan 8.310 nan 0.000 0.455 116 D N -0.975 119.419 120.400 -0.011 0.000 2.204 116 D HA 0.059 4.545 4.640 -0.257 0.000 0.337 116 D C 0.272 176.580 176.300 0.014 0.000 1.054 116 D CA -0.105 53.910 54.000 0.026 0.000 0.869 116 D CB 0.208 41.020 40.800 0.021 0.000 1.548 116 D HN 0.430 nan 8.370 nan 0.000 0.530 117 M N 2.041 121.635 119.600 -0.010 0.000 2.207 117 M HA -0.087 4.239 4.480 -0.257 0.000 0.392 117 M C 0.158 176.429 176.300 -0.048 0.000 1.286 117 M CA 0.702 55.981 55.300 -0.035 0.000 0.828 117 M CB -0.057 32.517 32.600 -0.043 0.000 1.903 117 M HN -0.014 nan 8.290 nan 0.000 0.499 118 D N 2.700 123.050 120.400 -0.082 0.000 2.423 118 D HA 0.315 4.801 4.640 -0.257 0.000 0.238 118 D C -0.870 175.324 176.300 -0.177 0.000 1.142 118 D CA -0.181 53.758 54.000 -0.102 0.000 0.884 118 D CB 0.838 41.571 40.800 -0.112 0.000 1.199 118 D HN 0.331 nan 8.370 nan 0.000 0.438 119 V N 1.095 120.954 119.914 -0.091 0.000 2.555 119 V HA 0.494 4.460 4.120 -0.257 0.000 0.302 119 V C -0.771 175.370 176.094 0.080 0.000 1.038 119 V CA -0.923 61.343 62.300 -0.056 0.000 0.887 119 V CB 1.057 32.886 31.823 0.010 0.000 0.991 119 V HN 0.485 nan 8.190 nan 0.000 0.434 120 Y N 2.789 123.119 120.300 0.050 0.000 2.361 120 Y HA 0.631 5.027 4.550 -0.257 0.000 0.332 120 Y C -0.062 175.851 175.900 0.021 0.000 1.101 120 Y CA -1.096 57.035 58.100 0.050 0.000 1.137 120 Y CB 2.368 40.879 38.460 0.084 0.000 1.207 120 Y HN 0.524 nan 8.280 nan 0.000 0.463 121 I N 3.505 124.158 120.570 0.138 0.000 2.325 121 I HA -0.021 3.994 4.170 -0.257 0.000 0.291 121 I C 0.113 176.228 176.117 -0.002 0.000 1.019 121 I CA -0.351 60.925 61.300 -0.040 0.000 1.302 121 I CB 0.401 38.367 38.000 -0.056 0.000 1.401 121 I HN 0.528 nan 8.210 nan 0.000 0.485 122 Y N 6.060 126.418 120.300 0.096 0.000 2.430 122 Y HA 0.437 4.832 4.550 -0.258 0.000 0.248 122 Y C -0.429 175.562 175.900 0.151 0.000 1.108 122 Y CA -0.816 57.341 58.100 0.096 0.000 1.264 122 Y CB -0.499 38.022 38.460 0.103 0.000 1.172 122 Y HN 0.414 nan 8.280 nan 0.000 0.520 123 Y N 1.776 122.010 120.300 -0.110 0.000 2.552 123 Y HA 0.594 4.989 4.550 -0.258 0.000 0.337 123 Y C -1.494 174.356 175.900 -0.084 0.000 1.094 123 Y CA -2.076 56.027 58.100 0.005 0.000 1.028 123 Y CB 1.721 40.262 38.460 0.134 0.000 1.321 123 Y HN 0.033 nan 8.280 nan 0.000 0.456 124 K N 5.114 124.796 120.400 -1.196 0.000 2.545 124 K HA 0.274 4.440 4.320 -0.257 0.000 0.291 124 K C -2.435 173.751 176.600 -0.689 0.000 1.093 124 K CA -0.626 55.215 56.287 -0.744 0.000 1.012 124 K CB 0.963 33.260 32.500 -0.338 0.000 1.354 124 K HN 0.716 nan 8.250 nan 0.000 0.460 125 K N 6.528 126.625 120.400 -0.505 0.000 2.572 125 K HA 0.426 4.592 4.320 -0.257 0.000 0.244 125 K C -1.248 175.296 176.600 -0.093 0.000 0.965 125 K CA -0.536 55.617 56.287 -0.223 0.000 0.943 125 K CB 0.765 33.228 32.500 -0.061 0.000 1.154 125 K HN 0.527 nan 8.250 nan 0.000 0.447 126 I N 5.674 126.192 120.570 -0.087 0.000 2.474 126 I HA 0.406 4.421 4.170 -0.257 0.000 0.294 126 I C -1.591 174.506 176.117 -0.034 0.000 1.005 126 I CA -2.331 58.939 61.300 -0.050 0.000 1.113 126 I CB 1.669 39.634 38.000 -0.057 0.000 1.289 126 I HN 0.578 nan 8.210 nan 0.000 0.436 127 P HA 0.046 nan 4.420 nan 0.000 0.274 127 P C -1.020 176.268 177.300 -0.021 0.000 1.264 127 P CA -0.247 62.843 63.100 -0.016 0.000 0.795 127 P CB 0.555 32.249 31.700 -0.010 0.000 1.064 128 D N 0.574 120.964 120.400 -0.017 0.000 2.325 128 D HA 0.235 4.721 4.640 -0.257 0.000 0.251 128 D C 0.335 176.624 176.300 -0.019 0.000 1.196 128 D CA 0.074 54.063 54.000 -0.018 0.000 0.866 128 D CB 0.426 41.217 40.800 -0.015 0.000 1.101 128 D HN 0.236 nan 8.370 nan 0.000 0.476 129 I N 2.878 123.435 120.570 -0.021 0.000 2.379 129 I HA 0.069 4.085 4.170 -0.257 0.000 0.290 129 I C 1.020 177.125 176.117 -0.019 0.000 1.063 129 I CA -0.297 60.990 61.300 -0.021 0.000 1.351 129 I CB 0.418 38.405 38.000 -0.021 0.000 1.410 129 I HN -0.031 nan 8.210 nan 0.000 0.505 130 R N 5.729 126.218 120.500 -0.018 0.000 2.345 130 R HA 0.344 4.530 4.340 -0.257 0.000 0.331 130 R C 0.290 176.579 176.300 -0.017 0.000 1.067 130 R CA -0.416 55.674 56.100 -0.016 0.000 0.962 130 R CB 0.415 30.706 30.300 -0.015 0.000 0.987 130 R HN 0.751 nan 8.270 nan 0.000 0.451 131 A N 3.058 125.867 122.820 -0.018 0.000 2.561 131 A HA -0.004 4.162 4.320 -0.257 0.000 0.234 131 A C 0.661 178.233 177.584 -0.020 0.000 1.055 131 A CA 0.076 52.101 52.037 -0.021 0.000 0.756 131 A CB 0.099 19.086 19.000 -0.022 0.000 0.986 131 A HN 0.784 nan 8.150 nan 0.000 0.505 132 K N -0.242 120.144 120.400 -0.023 0.000 3.349 132 K HA -0.171 3.995 4.320 -0.257 0.000 0.310 132 K C 0.491 177.083 176.600 -0.013 0.000 1.267 132 K CA 1.529 57.805 56.287 -0.020 0.000 0.920 132 K CB -2.022 30.466 32.500 -0.020 0.000 1.240 132 K HN 0.652 nan 8.250 nan 0.000 0.453 133 V N -1.198 118.708 119.914 -0.012 0.000 3.279 133 V HA 0.097 4.063 4.120 -0.257 0.000 0.213 133 V C 0.550 176.637 176.094 -0.012 0.000 1.335 133 V CA 0.230 62.524 62.300 -0.011 0.000 1.317 133 V CB 0.209 32.025 31.823 -0.012 0.000 1.209 133 V HN 0.126 nan 8.190 nan 0.000 0.525 134 D N 2.176 122.566 120.400 -0.016 0.000 2.378 134 D HA 0.130 4.615 4.640 -0.257 0.000 0.238 134 D C -0.382 175.909 176.300 -0.015 0.000 1.180 134 D CA 0.499 54.485 54.000 -0.023 0.000 0.895 134 D CB 0.309 41.094 40.800 -0.026 0.000 1.192 134 D HN 0.274 nan 8.370 nan 0.000 0.438 135 N N 0.909 119.588 118.700 -0.035 0.000 2.564 135 N HA 0.177 4.763 4.740 -0.257 0.000 0.248 135 N C -0.835 174.652 175.510 -0.038 0.000 0.986 135 N CA -0.366 52.682 53.050 -0.004 0.000 0.921 135 N CB 1.831 40.283 38.487 -0.057 0.000 1.136 135 N HN 0.052 nan 8.380 nan 0.000 0.509 136 V N 3.554 123.481 119.914 0.021 0.000 2.498 136 V HA 0.361 4.327 4.120 -0.257 0.000 0.279 136 V C 0.602 176.714 176.094 0.030 0.000 1.048 136 V CA -0.298 62.001 62.300 -0.002 0.000 0.967 136 V CB 0.952 32.779 31.823 0.006 0.000 0.988 136 V HN 0.458 nan 8.190 nan 0.000 0.473 137 I N 6.231 126.774 120.570 -0.046 0.000 2.390 137 I HA 0.428 4.444 4.170 -0.257 0.000 0.283 137 I C -0.391 175.721 176.117 -0.009 0.000 1.016 137 I CA -0.223 61.053 61.300 -0.040 0.000 1.151 137 I CB 1.294 39.173 38.000 -0.202 0.000 1.293 137 I HN 0.440 nan 8.210 nan 0.000 0.458 138 I N 5.988 126.576 120.570 0.031 0.000 2.304 138 I HA 0.503 4.518 4.170 -0.257 0.000 0.291 138 I C 0.475 176.615 176.117 0.038 0.000 1.018 138 I CA -0.208 61.107 61.300 0.024 0.000 1.260 138 I CB 1.202 39.214 38.000 0.019 0.000 1.390 138 I HN 0.563 nan 8.210 nan 0.000 0.475 139 A N 5.393 128.232 122.820 0.032 0.000 2.325 139 A HA 0.757 4.923 4.320 -0.257 0.000 0.333 139 A C -0.813 176.799 177.584 0.048 0.000 1.155 139 A CA -0.321 51.741 52.037 0.041 0.000 0.814 139 A CB 1.288 20.308 19.000 0.033 0.000 1.206 139 A HN 0.695 nan 8.150 nan 0.000 0.482 140 D N 1.936 122.369 120.400 0.055 0.000 2.414 140 D HA 0.174 4.660 4.640 -0.257 0.000 0.187 140 D C -2.337 174.002 176.300 0.064 0.000 1.255 140 D CA -0.591 53.446 54.000 0.060 0.000 0.825 140 D CB 1.780 42.610 40.800 0.051 0.000 1.912 140 D HN 0.170 nan 8.370 nan 0.000 0.530 141 P HA -0.114 nan 4.420 nan 0.000 0.217 141 P C 0.401 177.742 177.300 0.069 0.000 1.148 141 P CA 1.023 64.165 63.100 0.070 0.000 0.828 141 P CB 0.314 32.069 31.700 0.091 0.000 0.783 142 M N -0.253 119.384 119.600 0.063 0.000 2.326 142 M HA 0.401 4.727 4.480 -0.257 0.000 0.306 142 M C -0.227 176.096 176.300 0.039 0.000 1.054 142 M CA -0.917 54.413 55.300 0.049 0.000 0.922 142 M CB 2.383 35.004 32.600 0.034 0.000 1.632 142 M HN -0.218 nan 8.290 nan 0.000 0.436 143 I N 1.924 122.520 120.570 0.043 0.000 2.437 143 I HA 0.461 4.477 4.170 -0.257 0.000 0.279 143 I C 0.663 176.811 176.117 0.051 0.000 1.028 143 I CA -0.316 61.010 61.300 0.043 0.000 1.142 143 I CB 1.534 39.562 38.000 0.046 0.000 1.266 143 I HN 0.871 nan 8.210 nan 0.000 0.461 144 A N 4.266 127.113 122.820 0.046 0.000 2.712 144 A HA 0.021 4.187 4.320 -0.257 0.000 0.211 144 A C 2.098 179.770 177.584 0.146 0.000 1.877 144 A CA 1.257 53.333 52.037 0.066 0.000 0.686 144 A CB -0.827 18.180 19.000 0.012 0.000 1.308 144 A HN 0.621 nan 8.150 nan 0.000 0.498 145 T N -3.394 111.249 114.554 0.149 0.000 2.915 145 T HA 0.275 4.471 4.350 -0.257 0.000 0.269 145 T C 1.080 175.923 174.700 0.237 0.000 1.071 145 T CA 1.957 64.229 62.100 0.287 0.000 1.132 145 T CB -0.133 68.836 68.868 0.168 0.000 0.878 145 T HN 2.200 nan 8.240 nan 0.000 0.479 146 A N -0.315 122.572 122.820 0.111 0.000 3.330 146 A HA -0.174 3.992 4.320 -0.257 0.000 0.248 146 A C 1.796 179.411 177.584 0.053 0.000 1.237 146 A CA 1.142 53.211 52.037 0.053 0.000 1.268 146 A CB -2.446 16.549 19.000 -0.009 0.000 1.128 146 A HN 0.566 nan 8.150 nan 0.000 0.922 147 S N -0.329 115.411 115.700 0.066 0.000 2.338 147 S HA -0.132 4.183 4.470 -0.257 0.000 0.218 147 S C 1.994 176.619 174.600 0.042 0.000 1.032 147 S CA 2.037 60.269 58.200 0.054 0.000 0.999 147 S CB -0.551 62.676 63.200 0.046 0.000 0.905 147 S HN 0.862 nan 8.310 nan 0.000 0.439 148 T N 2.512 117.086 114.554 0.032 0.000 2.624 148 T HA -0.225 3.970 4.350 -0.257 0.000 0.268 148 T C 1.858 176.572 174.700 0.023 0.000 1.041 148 T CA 1.938 64.052 62.100 0.023 0.000 1.159 148 T CB -0.444 68.435 68.868 0.018 0.000 0.863 148 T HN 0.182 nan 8.240 nan 0.000 0.434 149 M N 0.898 120.515 119.600 0.027 0.000 2.082 149 M HA -0.015 4.311 4.480 -0.257 0.000 0.258 149 M C 2.024 178.341 176.300 0.029 0.000 1.071 149 M CA 1.589 56.904 55.300 0.025 0.000 1.103 149 M CB -0.906 31.711 32.600 0.029 0.000 1.307 149 M HN 0.215 nan 8.290 nan 0.000 0.409 150 L N -0.761 120.494 121.223 0.053 0.000 2.079 150 L HA -0.259 3.926 4.340 -0.257 0.000 0.210 150 L C 2.561 179.479 176.870 0.079 0.000 1.081 150 L CA 1.122 56.018 54.840 0.094 0.000 0.752 150 L CB -0.949 41.173 42.059 0.106 0.000 0.896 150 L HN 0.245 nan 8.230 nan 0.000 0.433 151 K N 0.124 120.558 120.400 0.057 0.000 2.057 151 K HA -0.112 4.054 4.320 -0.257 0.000 0.207 151 K C 2.054 178.669 176.600 0.024 0.000 1.049 151 K CA 1.144 57.461 56.287 0.051 0.000 0.931 151 K CB -0.420 32.110 32.500 0.050 0.000 0.714 151 K HN 0.147 nan 8.250 nan 0.000 0.440 152 V N 1.722 121.639 119.914 0.005 0.000 2.343 152 V HA -0.229 3.737 4.120 -0.257 0.000 0.247 152 V C 2.494 178.569 176.094 -0.031 0.000 1.051 152 V CA 1.292 63.581 62.300 -0.018 0.000 1.036 152 V CB -0.396 31.415 31.823 -0.020 0.000 0.654 152 V HN 0.211 nan 8.190 nan 0.000 0.451 153 L N -0.257 120.941 121.223 -0.042 0.000 2.013 153 L HA -0.271 3.914 4.340 -0.257 0.000 0.212 153 L C 2.630 179.446 176.870 -0.089 0.000 1.073 153 L CA 1.962 56.728 54.840 -0.124 0.000 0.753 153 L CB -0.684 41.248 42.059 -0.212 0.000 0.890 153 L HN 0.402 nan 8.230 nan 0.000 0.432 154 E N -0.364 119.842 120.200 0.010 0.000 2.086 154 E HA -0.337 3.859 4.350 -0.257 0.000 0.205 154 E C 2.062 178.670 176.600 0.013 0.000 1.027 154 E CA 1.893 58.325 56.400 0.053 0.000 0.830 154 E CB -0.140 29.602 29.700 0.069 0.000 0.751 154 E HN 0.356 nan 8.360 nan 0.000 0.456 155 E N 0.560 120.757 120.200 -0.006 0.000 2.058 155 E HA -0.170 4.026 4.350 -0.257 0.000 0.194 155 E C 2.028 178.611 176.600 -0.027 0.000 0.997 155 E CA 1.122 57.510 56.400 -0.020 0.000 0.801 155 E CB -0.201 29.479 29.700 -0.034 0.000 0.746 155 E HN 0.068 nan 8.360 nan 0.000 0.450 156 V N 0.489 120.379 119.914 -0.039 0.000 2.295 156 V HA -0.269 3.697 4.120 -0.257 0.000 0.246 156 V C 2.563 178.638 176.094 -0.033 0.000 1.049 156 V CA 1.739 64.014 62.300 -0.041 0.000 1.024 156 V CB -0.835 30.957 31.823 -0.052 0.000 0.648 156 V HN 0.411 nan 8.190 nan 0.000 0.447 157 V N -1.148 118.742 119.914 -0.041 0.000 2.380 157 V HA -0.330 3.636 4.120 -0.257 0.000 0.251 157 V C 2.278 178.370 176.094 -0.004 0.000 1.063 157 V CA 2.173 64.467 62.300 -0.010 0.000 1.055 157 V CB -1.198 30.645 31.823 0.034 0.000 0.657 157 V HN 0.492 nan 8.190 nan 0.000 0.455 158 K N 1.394 121.794 120.400 0.000 0.000 2.127 158 K HA -0.163 4.002 4.320 -0.257 0.000 0.208 158 K C 2.231 178.823 176.600 -0.014 0.000 1.047 158 K CA 1.851 58.136 56.287 -0.003 0.000 0.927 158 K CB -0.595 31.903 32.500 -0.004 0.000 0.716 158 K HN 0.626 nan 8.250 nan 0.000 0.450 159 A N 1.332 124.141 122.820 -0.018 0.000 2.209 159 A HA -0.123 4.043 4.320 -0.257 0.000 0.212 159 A C 0.455 178.024 177.584 -0.024 0.000 1.158 159 A CA 0.358 52.383 52.037 -0.021 0.000 0.742 159 A CB -0.715 18.272 19.000 -0.022 0.000 0.790 159 A HN 0.630 nan 8.150 nan 0.000 0.472 160 N N -0.445 118.237 118.700 -0.030 0.000 2.650 160 N HA -0.123 4.463 4.740 -0.257 0.000 0.272 160 N C -2.612 172.876 175.510 -0.036 0.000 1.058 160 N CA 0.301 53.324 53.050 -0.045 0.000 0.765 160 N CB -0.221 38.238 38.487 -0.047 0.000 0.902 160 N HN 0.318 nan 8.380 nan 0.000 0.551 161 P HA 0.080 nan 4.420 nan 0.000 0.279 161 P C 0.350 177.647 177.300 -0.006 0.000 1.252 161 P CA -0.416 62.678 63.100 -0.010 0.000 0.811 161 P CB 1.235 32.938 31.700 0.005 0.000 1.035 162 K N 1.496 121.896 120.400 0.000 0.000 2.074 162 K HA -0.112 4.054 4.320 -0.257 0.000 0.209 162 K C 0.557 177.179 176.600 0.037 0.000 1.048 162 K CA 1.349 57.641 56.287 0.008 0.000 0.926 162 K CB 0.168 32.673 32.500 0.008 0.000 0.713 162 K HN 0.412 nan 8.250 nan 0.000 0.444 163 R N -0.503 120.030 120.500 0.055 0.000 2.710 163 R HA 0.432 4.618 4.340 -0.257 0.000 0.270 163 R C -1.264 175.089 176.300 0.089 0.000 1.021 163 R CA -0.713 55.435 56.100 0.080 0.000 0.889 163 R CB 1.706 31.995 30.300 -0.018 0.000 1.243 163 R HN 0.017 nan 8.270 nan 0.000 0.464 164 I N 1.957 122.585 120.570 0.097 0.000 2.466 164 I HA 0.398 4.414 4.170 -0.257 0.000 0.289 164 I C -1.250 174.885 176.117 0.030 0.000 1.026 164 I CA -0.757 60.599 61.300 0.095 0.000 1.078 164 I CB 1.612 39.668 38.000 0.093 0.000 1.249 164 I HN 0.418 nan 8.210 nan 0.000 0.429 165 Y N 5.730 126.059 120.300 0.049 0.000 2.509 165 Y HA 0.639 5.035 4.550 -0.257 0.000 0.341 165 Y C -0.146 175.790 175.900 0.061 0.000 1.038 165 Y CA -0.761 57.391 58.100 0.087 0.000 1.089 165 Y CB 2.104 40.526 38.460 -0.063 0.000 1.241 165 Y HN 0.302 nan 8.280 nan 0.000 0.468 166 I N 2.817 123.558 120.570 0.286 0.000 2.466 166 I HA 0.430 4.446 4.170 -0.257 0.000 0.289 166 I C -1.325 174.927 176.117 0.225 0.000 1.026 166 I CA -0.955 60.455 61.300 0.183 0.000 1.078 166 I CB 1.653 39.730 38.000 0.130 0.000 1.249 166 I HN 0.225 nan 8.210 nan 0.000 0.429 167 V N 5.193 125.193 119.914 0.143 0.000 2.384 167 V HA 0.627 4.593 4.120 -0.257 0.000 0.287 167 V C -0.044 176.116 176.094 0.109 0.000 1.020 167 V CA -0.390 61.989 62.300 0.132 0.000 0.850 167 V CB 1.286 33.138 31.823 0.049 0.000 0.987 167 V HN 0.858 nan 8.190 nan 0.000 0.436 168 S N 4.525 120.302 115.700 0.128 0.000 2.618 168 S HA 0.685 5.001 4.470 -0.257 0.000 0.277 168 S C 0.177 174.832 174.600 0.091 0.000 1.138 168 S CA -0.848 57.409 58.200 0.095 0.000 0.844 168 S CB 2.097 65.351 63.200 0.091 0.000 1.127 168 S HN 0.226 nan 8.310 nan 0.000 0.474 169 I N 0.476 121.086 120.570 0.067 0.000 2.368 169 I HA 0.348 4.364 4.170 -0.257 0.000 0.238 169 I C 0.627 176.781 176.117 0.062 0.000 1.076 169 I CA 0.836 62.168 61.300 0.054 0.000 1.397 169 I CB -0.781 37.235 38.000 0.026 0.000 1.141 169 I HN 0.599 nan 8.210 nan 0.000 0.430 170 I N 0.200 120.807 120.570 0.062 0.000 2.509 170 I HA 0.317 4.333 4.170 -0.257 0.000 0.293 170 I C -0.559 175.595 176.117 0.061 0.000 1.020 170 I CA -0.163 61.174 61.300 0.061 0.000 1.088 170 I CB 2.011 40.048 38.000 0.062 0.000 1.267 170 I HN -0.033 nan 8.210 nan 0.000 0.430 171 S N 2.546 118.281 115.700 0.058 0.000 2.540 171 S HA 0.442 4.758 4.470 -0.257 0.000 0.275 171 S C -0.426 174.207 174.600 0.056 0.000 1.123 171 S CA -0.815 57.418 58.200 0.056 0.000 0.907 171 S CB 2.024 65.255 63.200 0.052 0.000 1.081 171 S HN 0.747 nan 8.310 nan 0.000 0.476 172 S N 1.285 117.025 115.700 0.068 0.000 2.617 172 S HA 0.313 4.629 4.470 -0.257 0.000 0.269 172 S C 0.800 175.444 174.600 0.074 0.000 1.292 172 S CA -0.561 57.688 58.200 0.083 0.000 1.010 172 S CB 0.549 63.821 63.200 0.121 0.000 0.944 172 S HN 0.739 nan 8.310 nan 0.000 0.536 173 E N 0.094 120.340 120.200 0.077 0.000 2.077 173 E HA -0.170 4.025 4.350 -0.257 0.000 0.193 173 E C 1.506 178.139 176.600 0.056 0.000 0.989 173 E CA 1.361 57.792 56.400 0.052 0.000 0.800 173 E CB -0.387 29.346 29.700 0.054 0.000 0.746 173 E HN 0.820 nan 8.360 nan 0.000 0.452 174 Y N 1.480 121.782 120.300 0.004 0.000 2.102 174 Y HA -0.261 4.133 4.550 -0.259 0.000 0.280 174 Y C 2.291 178.193 175.900 0.002 0.000 1.178 174 Y CA 1.992 60.093 58.100 0.002 0.000 1.146 174 Y CB -0.811 37.652 38.460 0.006 0.000 0.968 174 Y HN -0.010 nan 8.280 nan 0.000 0.504 175 G N -0.608 108.154 108.800 -0.063 0.000 2.433 175 G HA2 -0.236 3.570 3.960 -0.257 0.000 0.216 175 G HA3 -0.236 3.570 3.960 -0.257 0.000 0.216 175 G C 1.789 176.614 174.900 -0.124 0.000 1.186 175 G CA 1.570 46.600 45.100 -0.116 0.000 0.779 175 G HN 0.370 nan 8.290 nan 0.000 0.543 176 V N 1.852 121.728 119.914 -0.064 0.000 2.250 176 V HA -0.311 3.655 4.120 -0.257 0.000 0.250 176 V C 2.692 178.728 176.094 -0.097 0.000 1.060 176 V CA 2.216 64.482 62.300 -0.057 0.000 1.030 176 V CB -0.547 31.257 31.823 -0.033 0.000 0.643 176 V HN 0.569 nan 8.190 nan 0.000 0.445 177 N N 0.195 118.820 118.700 -0.124 0.000 2.142 177 N HA -0.234 4.351 4.740 -0.257 0.000 0.186 177 N C 1.952 177.347 175.510 -0.191 0.000 1.023 177 N CA 1.872 54.837 53.050 -0.140 0.000 0.852 177 N CB -0.027 38.386 38.487 -0.124 0.000 0.998 177 N HN 0.442 nan 8.380 nan 0.000 0.424 178 K N 1.201 121.422 120.400 -0.299 0.000 2.020 178 K HA -0.065 4.100 4.320 -0.257 0.000 0.212 178 K C 2.154 178.650 176.600 -0.174 0.000 1.050 178 K CA 1.429 57.530 56.287 -0.310 0.000 0.929 178 K CB -0.371 31.857 32.500 -0.453 0.000 0.714 178 K HN 0.253 nan 8.250 nan 0.000 0.443 179 I N 0.230 120.729 120.570 -0.119 0.000 2.202 179 I HA -0.240 3.776 4.170 -0.257 0.000 0.242 179 I C 2.073 178.161 176.117 -0.048 0.000 1.091 179 I CA 1.115 62.397 61.300 -0.031 0.000 1.368 179 I CB -0.249 37.747 38.000 -0.006 0.000 1.058 179 I HN 0.117 nan 8.210 nan 0.000 0.410 180 L N -0.128 121.041 121.223 -0.090 0.000 2.376 180 L HA -0.078 4.108 4.340 -0.257 0.000 0.219 180 L C 2.466 179.257 176.870 -0.132 0.000 1.133 180 L CA 0.565 55.336 54.840 -0.115 0.000 0.816 180 L CB -0.389 41.604 42.059 -0.109 0.000 0.933 180 L HN 0.160 nan 8.230 nan 0.000 0.449 181 S N -0.351 115.266 115.700 -0.138 0.000 2.406 181 S HA -0.136 4.180 4.470 -0.257 0.000 0.228 181 S C 1.949 176.438 174.600 -0.184 0.000 1.020 181 S CA 1.088 59.204 58.200 -0.140 0.000 0.965 181 S CB 0.087 63.208 63.200 -0.132 0.000 0.798 181 S HN 0.329 nan 8.310 nan 0.000 0.488 182 K N -0.330 119.901 120.400 -0.282 0.000 2.354 182 K HA 0.146 4.311 4.320 -0.257 0.000 0.194 182 K C -0.680 175.489 176.600 -0.719 0.000 1.045 182 K CA 0.285 56.267 56.287 -0.509 0.000 1.026 182 K CB 0.391 32.487 32.500 -0.674 0.000 0.866 182 K HN 0.339 nan 8.250 nan 0.000 0.530 183 Y N 0.396 120.575 120.300 -0.202 0.000 2.477 183 Y HA 0.237 4.633 4.550 -0.257 0.000 0.340 183 Y C -2.054 173.450 175.900 -0.659 0.000 0.987 183 Y CA -1.804 55.978 58.100 -0.530 0.000 1.127 183 Y CB 1.395 39.453 38.460 -0.669 0.000 1.139 183 Y HN 0.048 nan 8.280 nan 0.000 0.637 184 P HA -0.222 nan 4.420 nan 0.000 0.223 184 P C 1.050 178.235 177.300 -0.192 0.000 1.144 184 P CA 1.421 64.424 63.100 -0.162 0.000 0.783 184 P CB -0.170 31.503 31.700 -0.044 0.000 0.771 185 F N -1.671 118.266 119.950 -0.022 0.000 2.780 185 F HA 0.279 4.653 4.527 -0.256 0.000 0.299 185 F C 1.039 176.770 175.800 -0.115 0.000 1.146 185 F CA -0.816 57.140 58.000 -0.073 0.000 1.428 185 F CB -1.179 37.819 39.000 -0.004 0.000 1.115 185 F HN -0.287 nan 8.300 nan 0.000 0.583 186 I N 1.090 121.300 120.570 -0.600 0.000 2.474 186 I HA 0.035 4.050 4.170 -0.257 0.000 0.287 186 I C -0.656 175.342 176.117 -0.198 0.000 1.048 186 I CA -0.586 60.521 61.300 -0.321 0.000 1.383 186 I CB 0.616 38.393 38.000 -0.372 0.000 1.412 186 I HN -0.031 nan 8.210 nan 0.000 0.531 187 Y N 6.896 127.110 120.300 -0.144 0.000 2.556 187 Y HA 0.287 4.682 4.550 -0.258 0.000 0.352 187 Y C 0.144 176.144 175.900 0.167 0.000 1.006 187 Y CA -0.236 57.853 58.100 -0.019 0.000 1.277 187 Y CB 0.552 38.821 38.460 -0.317 0.000 1.136 187 Y HN 0.389 nan 8.280 nan 0.000 0.523 188 L N 5.219 126.591 121.223 0.248 0.000 2.255 188 L HA 0.460 4.646 4.340 -0.257 0.000 0.289 188 L C -1.345 175.676 176.870 0.252 0.000 1.046 188 L CA -0.416 54.567 54.840 0.238 0.000 0.816 188 L CB 0.158 42.272 42.059 0.092 0.000 1.197 188 L HN 0.416 nan 8.230 nan 0.000 0.427 189 F N 3.178 123.250 119.950 0.203 0.000 2.422 189 F HA 0.643 5.013 4.527 -0.261 0.000 0.333 189 F C 0.525 176.405 175.800 0.134 0.000 1.095 189 F CA -0.225 57.894 58.000 0.199 0.000 1.038 189 F CB 2.129 41.227 39.000 0.163 0.000 1.156 189 F HN 0.327 nan 8.300 nan 0.000 0.483 190 T N 1.385 116.097 114.554 0.264 0.000 2.830 190 T HA 0.367 4.562 4.350 -0.257 0.000 0.322 190 T C -0.034 174.750 174.700 0.141 0.000 1.501 190 T CA -0.502 61.700 62.100 0.171 0.000 1.036 190 T CB 1.242 70.178 68.868 0.113 0.000 1.379 190 T HN 0.207 nan 8.240 nan 0.000 0.493 191 V N 1.321 121.300 119.914 0.107 0.000 2.685 191 V HA 0.597 4.563 4.120 -0.257 0.000 0.244 191 V C 1.027 177.161 176.094 0.066 0.000 1.054 191 V CA 1.267 63.620 62.300 0.088 0.000 1.076 191 V CB 0.062 31.927 31.823 0.069 0.000 0.725 191 V HN 0.996 nan 8.190 nan 0.000 0.467 192 A N -0.430 122.426 122.820 0.059 0.000 2.549 192 A HA 0.774 4.939 4.320 -0.257 0.000 0.297 192 A C -1.209 176.402 177.584 0.046 0.000 1.061 192 A CA -0.411 51.654 52.037 0.047 0.000 0.690 192 A CB 1.493 20.519 19.000 0.043 0.000 1.287 192 A HN 0.142 nan 8.150 nan 0.000 0.402 193 I N 2.336 122.928 120.570 0.037 0.000 2.405 193 I HA 0.228 4.244 4.170 -0.257 0.000 0.280 193 I C -1.004 175.135 176.117 0.037 0.000 1.027 193 I CA -0.579 60.743 61.300 0.036 0.000 1.161 193 I CB 1.381 39.395 38.000 0.024 0.000 1.300 193 I HN 0.532 nan 8.210 nan 0.000 0.463 194 D N 8.728 129.155 120.400 0.045 0.000 2.345 194 D HA 0.146 4.631 4.640 -0.257 0.000 0.247 194 D C -1.152 175.176 176.300 0.047 0.000 1.108 194 D CA -1.740 52.287 54.000 0.045 0.000 0.894 194 D CB 1.255 42.086 40.800 0.052 0.000 1.203 194 D HN 0.284 nan 8.370 nan 0.000 0.430 195 P HA -0.137 nan 4.420 nan 0.000 0.217 195 P C 0.066 177.394 177.300 0.047 0.000 1.150 195 P CA 1.242 64.366 63.100 0.040 0.000 0.832 195 P CB 0.481 32.198 31.700 0.030 0.000 0.787 196 E N -0.760 119.468 120.200 0.046 0.000 2.410 196 E HA 0.614 4.810 4.350 -0.257 0.000 0.269 196 E C -1.263 175.367 176.600 0.049 0.000 0.937 196 E CA -1.129 55.296 56.400 0.042 0.000 0.793 196 E CB 1.562 31.278 29.700 0.027 0.000 1.314 196 E HN -0.096 nan 8.360 nan 0.000 0.447 197 L N 2.994 124.236 121.223 0.031 0.000 2.406 197 L HA 0.332 4.518 4.340 -0.257 0.000 0.270 197 L C -0.099 176.782 176.870 0.019 0.000 0.982 197 L CA -0.983 53.878 54.840 0.034 0.000 0.843 197 L CB 1.267 43.326 42.059 0.001 0.000 1.225 197 L HN 0.691 nan 8.230 nan 0.000 0.412 198 N N 1.992 120.721 118.700 0.048 0.000 2.237 198 N HA -0.062 4.524 4.740 -0.257 0.000 0.261 198 N C 0.683 176.202 175.510 0.016 0.000 1.267 198 N CA 0.411 53.476 53.050 0.025 0.000 0.901 198 N CB 0.027 38.528 38.487 0.024 0.000 0.986 198 N HN 0.545 nan 8.380 nan 0.000 0.450 199 N N -1.497 117.209 118.700 0.011 0.000 2.290 199 N HA -0.024 4.562 4.740 -0.257 0.000 0.179 199 N C 0.850 176.379 175.510 0.032 0.000 1.016 199 N CA 0.773 53.826 53.050 0.005 0.000 0.871 199 N CB -0.123 38.360 38.487 -0.007 0.000 0.987 199 N HN 0.335 nan 8.380 nan 0.000 0.431 200 K N -0.026 120.415 120.400 0.068 0.000 2.504 200 K HA 0.080 4.246 4.320 -0.257 0.000 0.195 200 K C 0.746 177.467 176.600 0.202 0.000 1.036 200 K CA 0.711 57.081 56.287 0.137 0.000 0.984 200 K CB -0.357 32.233 32.500 0.151 0.000 0.788 200 K HN 0.512 nan 8.250 nan 0.000 0.488 201 G N 0.806 109.694 108.800 0.147 0.000 2.132 201 G HA2 -0.267 3.539 3.960 -0.257 0.000 0.234 201 G HA3 -0.267 3.539 3.960 -0.257 0.000 0.234 201 G C -0.272 174.683 174.900 0.091 0.000 0.989 201 G CA -0.160 44.992 45.100 0.086 0.000 0.676 201 G HN 0.202 nan 8.290 nan 0.000 0.522 202 Y N -0.171 120.133 120.300 0.006 0.000 2.307 202 Y HA 0.631 5.025 4.550 -0.260 0.000 0.324 202 Y C 1.409 177.322 175.900 0.021 0.000 1.238 202 Y CA -0.677 57.433 58.100 0.016 0.000 1.280 202 Y CB 0.707 39.173 38.460 0.011 0.000 1.248 202 Y HN 0.150 nan 8.280 nan 0.000 0.508 203 I N 4.179 124.836 120.570 0.145 0.000 2.365 203 I HA 0.244 4.260 4.170 -0.257 0.000 0.291 203 I C -0.785 175.406 176.117 0.123 0.000 1.004 203 I CA -0.262 61.102 61.300 0.106 0.000 1.311 203 I CB 0.579 38.622 38.000 0.071 0.000 1.401 203 I HN 0.248 nan 8.210 nan 0.000 0.491 204 L N 7.714 128.990 121.223 0.089 0.000 2.362 204 L HA 0.374 4.560 4.340 -0.257 0.000 0.275 204 L C -1.878 175.024 176.870 0.053 0.000 0.998 204 L CA -1.509 53.373 54.840 0.070 0.000 0.820 204 L CB 2.039 44.130 42.059 0.054 0.000 1.270 204 L HN 0.317 nan 8.230 nan 0.000 0.415 205 P HA -0.052 nan 4.420 nan 0.000 0.219 205 P C 0.942 178.284 177.300 0.070 0.000 1.150 205 P CA 1.061 64.189 63.100 0.046 0.000 0.814 205 P CB 0.278 31.998 31.700 0.032 0.000 0.787 206 G N 0.395 109.240 108.800 0.076 0.000 2.564 206 G HA2 -0.186 3.620 3.960 -0.257 0.000 0.273 206 G HA3 -0.186 3.620 3.960 -0.257 0.000 0.273 206 G C -0.056 174.907 174.900 0.106 0.000 1.242 206 G CA 0.396 45.554 45.100 0.096 0.000 0.951 206 G HN 0.423 nan 8.290 nan 0.000 0.564 207 L N -2.638 118.668 121.223 0.138 0.000 3.635 207 L HA 0.697 4.883 4.340 -0.257 0.000 0.338 207 L C 1.152 178.118 176.870 0.160 0.000 1.275 207 L CA 0.871 55.813 54.840 0.169 0.000 1.092 207 L CB 0.166 42.375 42.059 0.250 0.000 1.465 207 L HN 2.774 nan 8.230 nan 0.000 0.625 208 G N 0.828 109.722 108.800 0.157 0.000 2.527 208 G HA2 -0.197 3.609 3.960 -0.257 0.000 0.227 208 G HA3 -0.197 3.609 3.960 -0.257 0.000 0.227 208 G C -1.037 173.956 174.900 0.155 0.000 1.291 208 G CA 0.158 45.354 45.100 0.159 0.000 0.904 208 G HN 0.556 nan 8.290 nan 0.000 0.577 209 D N 0.932 121.389 120.400 0.094 0.000 2.412 209 D HA 0.714 5.200 4.640 -0.257 0.000 0.224 209 D C 1.289 177.586 176.300 -0.004 0.000 1.093 209 D CA 1.012 55.044 54.000 0.055 0.000 0.850 209 D CB 0.851 41.696 40.800 0.074 0.000 1.046 209 D HN 0.976 nan 8.370 nan 0.000 0.507 210 A N 3.730 126.613 122.820 0.105 0.000 1.873 210 A HA -0.104 4.062 4.320 -0.257 0.000 0.218 210 A C 2.116 179.826 177.584 0.211 0.000 1.193 210 A CA 2.033 54.226 52.037 0.260 0.000 0.629 210 A CB -1.320 17.886 19.000 0.343 0.000 0.826 210 A HN 0.657 nan 8.150 nan 0.000 0.447 211 G N -0.648 108.267 108.800 0.192 0.000 2.529 211 G HA2 -0.367 3.439 3.960 -0.257 0.000 0.219 211 G HA3 -0.367 3.439 3.960 -0.257 0.000 0.219 211 G C 1.286 176.326 174.900 0.233 0.000 1.177 211 G CA 1.599 46.852 45.100 0.255 0.000 0.773 211 G HN 0.562 nan 8.290 nan 0.000 0.573 212 D N -0.536 119.911 120.400 0.077 0.000 2.097 212 D HA -0.052 4.434 4.640 -0.257 0.000 0.195 212 D C 2.716 178.984 176.300 -0.054 0.000 0.989 212 D CA 0.646 54.663 54.000 0.028 0.000 0.827 212 D CB 0.068 40.865 40.800 -0.005 0.000 0.966 212 D HN 0.008 nan 8.370 nan 0.000 0.456 213 R N 0.021 120.361 120.500 -0.267 0.000 2.152 213 R HA -0.037 4.149 4.340 -0.257 0.000 0.232 213 R C 1.809 177.912 176.300 -0.328 0.000 1.117 213 R CA 1.075 56.815 56.100 -0.600 0.000 0.981 213 R CB -0.401 28.848 30.300 -1.751 0.000 0.870 213 R HN 0.229 nan 8.270 nan 0.000 0.451 214 A N -0.508 122.299 122.820 -0.023 0.000 1.909 214 A HA 0.086 4.251 4.320 -0.257 0.000 0.209 214 A C 1.838 179.410 177.584 -0.019 0.000 1.247 214 A CA 0.140 52.251 52.037 0.123 0.000 0.660 214 A CB -0.405 18.713 19.000 0.196 0.000 0.910 214 A HN 0.148 nan 8.150 nan 0.000 0.465 215 F N 0.500 120.477 119.950 0.045 0.000 2.407 215 F HA 0.287 4.668 4.527 -0.242 0.000 0.299 215 F C 1.807 177.614 175.800 0.012 0.000 1.097 215 F CA 0.847 58.865 58.000 0.030 0.000 1.422 215 F CB -0.397 38.619 39.000 0.026 0.000 1.067 215 F HN 0.463 nan 8.300 nan 0.000 0.539 216 G N 0.000 108.891 108.800 0.152 0.000 5.446 216 G HA2 0.000 3.806 3.960 -0.257 0.000 0.244 216 G HA3 0.000 3.806 3.960 -0.257 0.000 0.244 216 G CA 0.000 45.144 45.100 0.074 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925