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 1l3k_1_A DATA FIRST_RESID 8 DATA SEQUENCE KEPEQLRKLF IGGLSFETTD ESLRSHFEQW GTLTDCVVMR DPNTKRSRGF DATA SEQUENCE GFVTYATVEE VDAAMNARPH KVDGRVVEPK RAVSXXXXXX XXXXXTVKKI DATA SEQUENCE FVGGIKEDTE EHHLRDYFEQ YGKIEVIEIM TDRGSGKKRG FAFVTFDDHD DATA SEQUENCE SVDKIVIQKY HTVNGHNCEV RKAL 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.622 176.600 0.037 0.000 0.988 8 K CA 0.000 56.309 56.287 0.036 0.000 0.838 8 K CB 0.000 32.522 32.500 0.037 0.000 1.064 9 E N 3.729 123.955 120.200 0.043 0.000 2.442 9 E HA 0.060 4.429 4.350 0.032 0.000 0.262 9 E C -2.377 174.249 176.600 0.043 0.000 1.004 9 E CA -1.038 55.389 56.400 0.044 0.000 0.928 9 E CB 0.162 29.892 29.700 0.051 0.000 0.937 9 E HN 0.245 nan 8.360 nan 0.000 0.446 10 P HA -0.136 nan 4.420 nan 0.000 0.261 10 P C 0.278 177.602 177.300 0.040 0.000 1.173 10 P CA 0.436 63.555 63.100 0.032 0.000 0.760 10 P CB 0.565 32.280 31.700 0.024 0.000 0.783 11 E N 2.456 122.678 120.200 0.038 0.000 2.130 11 E HA -0.331 4.038 4.350 0.032 0.000 0.196 11 E C 1.591 178.216 176.600 0.042 0.000 0.998 11 E CA 1.205 57.633 56.400 0.046 0.000 0.806 11 E CB 0.044 29.767 29.700 0.039 0.000 0.738 11 E HN 0.361 nan 8.360 nan 0.000 0.459 12 Q N 0.384 120.197 119.800 0.021 0.000 2.234 12 Q HA -0.111 4.248 4.340 0.032 0.000 0.206 12 Q C 1.824 177.845 176.000 0.035 0.000 0.980 12 Q CA 1.209 57.020 55.803 0.012 0.000 0.869 12 Q CB -0.062 28.673 28.738 -0.003 0.000 0.912 12 Q HN 0.375 nan 8.270 nan 0.000 0.436 13 L N -0.636 120.614 121.223 0.046 0.000 2.599 13 L HA 0.091 4.451 4.340 0.032 0.000 0.230 13 L C 1.478 178.398 176.870 0.084 0.000 1.141 13 L CA 0.390 55.266 54.840 0.059 0.000 0.877 13 L CB -0.015 42.075 42.059 0.051 0.000 1.009 13 L HN 0.074 nan 8.230 nan 0.000 0.447 14 R N -0.243 120.316 120.500 0.099 0.000 2.472 14 R HA 0.142 4.501 4.340 0.032 0.000 0.279 14 R C 0.361 176.769 176.300 0.180 0.000 0.953 14 R CA -0.101 56.087 56.100 0.146 0.000 1.088 14 R CB 0.586 30.971 30.300 0.143 0.000 1.197 14 R HN 0.063 nan 8.270 nan 0.000 0.536 15 K N 1.406 121.889 120.400 0.140 0.000 2.159 15 K HA 0.377 4.716 4.320 0.032 0.000 0.266 15 K C -0.983 175.709 176.600 0.154 0.000 0.975 15 K CA -0.362 56.015 56.287 0.151 0.000 0.865 15 K CB 0.955 33.513 32.500 0.097 0.000 1.087 15 K HN -0.064 nan 8.250 nan 0.000 0.446 16 L N 5.043 126.355 121.223 0.148 0.000 2.341 16 L HA 0.424 4.783 4.340 0.032 0.000 0.278 16 L C -0.441 176.535 176.870 0.176 0.000 1.005 16 L CA -1.138 53.774 54.840 0.121 0.000 0.818 16 L CB 1.143 43.202 42.059 -0.001 0.000 1.259 16 L HN 0.617 nan 8.230 nan 0.000 0.418 17 F N 5.383 125.381 119.950 0.079 0.000 2.427 17 F HA 0.445 4.989 4.527 0.029 0.000 0.352 17 F C -0.363 175.488 175.800 0.085 0.000 1.100 17 F CA -0.477 57.596 58.000 0.122 0.000 1.191 17 F CB 0.552 39.605 39.000 0.088 0.000 1.128 17 F HN 0.145 nan 8.300 nan 0.000 0.533 18 I N 6.863 127.092 120.570 -0.569 0.000 2.405 18 I HA 0.325 4.515 4.170 0.032 0.000 0.280 18 I C 0.586 176.274 176.117 -0.714 0.000 1.027 18 I CA -0.452 60.527 61.300 -0.535 0.000 1.161 18 I CB 0.309 38.156 38.000 -0.254 0.000 1.300 18 I HN 0.758 nan 8.210 nan 0.000 0.463 19 G N 2.891 111.176 108.800 -0.859 0.000 2.477 19 G HA2 0.518 4.498 3.960 0.032 0.000 0.304 19 G HA3 0.518 4.498 3.960 0.032 0.000 0.304 19 G C 0.706 175.558 174.900 -0.080 0.000 1.175 19 G CA -0.071 44.777 45.100 -0.420 0.000 0.907 19 G HN 1.015 nan 8.290 nan 0.000 0.509 20 G N -1.129 107.706 108.800 0.057 0.000 2.147 20 G HA2 -0.226 3.753 3.960 0.032 0.000 0.244 20 G HA3 -0.226 3.753 3.960 0.032 0.000 0.244 20 G C 0.418 175.368 174.900 0.083 0.000 1.005 20 G CA 0.231 45.379 45.100 0.079 0.000 0.713 20 G HN 0.664 nan 8.290 nan 0.000 0.515 21 L N 0.808 122.100 121.223 0.115 0.000 2.483 21 L HA 0.328 4.688 4.340 0.032 0.000 0.276 21 L C 1.559 178.518 176.870 0.149 0.000 1.213 21 L CA 0.220 55.127 54.840 0.111 0.000 0.843 21 L CB 0.820 42.947 42.059 0.114 0.000 1.107 21 L HN 0.296 nan 8.230 nan 0.000 0.487 22 S N 1.515 117.266 115.700 0.084 0.000 2.558 22 S HA 0.025 4.515 4.470 0.032 0.000 0.293 22 S C 1.078 175.820 174.600 0.235 0.000 1.292 22 S CA -0.168 58.079 58.200 0.078 0.000 1.063 22 S CB 0.129 63.345 63.200 0.027 0.000 0.831 22 S HN 0.444 nan 8.310 nan 0.000 0.499 23 F N 1.612 121.566 119.950 0.007 0.000 2.502 23 F HA -0.029 4.517 4.527 0.032 0.000 0.298 23 F C 2.031 177.828 175.800 -0.005 0.000 1.111 23 F CA -0.098 57.904 58.000 0.003 0.000 1.445 23 F CB 0.121 39.127 39.000 0.009 0.000 1.081 23 F HN 0.535 nan 8.300 nan 0.000 0.558 24 E N -0.049 120.254 120.200 0.172 0.000 2.285 24 E HA -0.030 4.339 4.350 0.032 0.000 0.194 24 E C 0.710 177.345 176.600 0.057 0.000 0.997 24 E CA 0.382 56.834 56.400 0.087 0.000 0.845 24 E CB -0.745 28.988 29.700 0.055 0.000 0.782 24 E HN 0.028 nan 8.360 nan 0.000 0.491 25 T N 2.013 116.605 114.554 0.064 0.000 2.888 25 T HA 0.193 4.563 4.350 0.032 0.000 0.301 25 T C 0.487 175.196 174.700 0.014 0.000 1.001 25 T CA 0.210 62.331 62.100 0.034 0.000 1.147 25 T CB 0.649 69.539 68.868 0.036 0.000 0.931 25 T HN 0.216 nan 8.240 nan 0.000 0.541 26 T N 0.076 114.631 114.554 0.000 0.000 2.952 26 T HA 0.341 4.711 4.350 0.032 0.000 0.286 26 T C 0.799 175.481 174.700 -0.030 0.000 1.024 26 T CA -0.995 61.094 62.100 -0.019 0.000 1.029 26 T CB 1.212 70.073 68.868 -0.012 0.000 1.094 26 T HN 0.294 nan 8.240 nan 0.000 0.515 27 D N 0.671 121.039 120.400 -0.053 0.000 2.133 27 D HA -0.094 4.565 4.640 0.032 0.000 0.195 27 D C 1.832 178.108 176.300 -0.040 0.000 0.997 27 D CA 1.506 55.464 54.000 -0.071 0.000 0.840 27 D CB -0.133 40.616 40.800 -0.084 0.000 0.947 27 D HN 0.724 nan 8.370 nan 0.000 0.452 28 E N 0.113 120.298 120.200 -0.025 0.000 2.072 28 E HA -0.098 4.271 4.350 0.032 0.000 0.191 28 E C 2.184 178.790 176.600 0.010 0.000 0.985 28 E CA 1.293 57.687 56.400 -0.011 0.000 0.801 28 E CB -0.250 29.443 29.700 -0.010 0.000 0.750 28 E HN 0.299 nan 8.360 nan 0.000 0.452 29 S N 0.127 115.836 115.700 0.016 0.000 2.414 29 S HA -0.036 4.453 4.470 0.032 0.000 0.227 29 S C 1.938 176.580 174.600 0.070 0.000 1.022 29 S CA 0.340 58.561 58.200 0.035 0.000 0.958 29 S CB -0.247 62.969 63.200 0.026 0.000 0.797 29 S HN 0.175 nan 8.310 nan 0.000 0.493 30 L N 2.257 123.521 121.223 0.068 0.000 2.046 30 L HA 0.099 4.459 4.340 0.032 0.000 0.208 30 L C 2.737 179.736 176.870 0.216 0.000 1.077 30 L CA 1.897 56.827 54.840 0.149 0.000 0.747 30 L CB -0.776 41.333 42.059 0.084 0.000 0.896 30 L HN 0.396 nan 8.230 nan 0.000 0.432 31 R N -1.254 119.305 120.500 0.097 0.000 2.066 31 R HA -0.126 4.233 4.340 0.032 0.000 0.232 31 R C 2.220 178.573 176.300 0.089 0.000 1.131 31 R CA 1.668 57.813 56.100 0.075 0.000 0.955 31 R CB -0.311 29.991 30.300 0.004 0.000 0.851 31 R HN 0.379 nan 8.270 nan 0.000 0.432 32 S N 0.157 115.894 115.700 0.061 0.000 2.382 32 S HA -0.189 4.300 4.470 0.032 0.000 0.228 32 S C 1.689 176.299 174.600 0.017 0.000 1.027 32 S CA 1.180 59.395 58.200 0.026 0.000 0.991 32 S CB -0.510 62.700 63.200 0.016 0.000 0.823 32 S HN 0.485 nan 8.310 nan 0.000 0.469 33 H N 0.021 119.073 119.070 -0.030 0.000 2.270 33 H HA -0.031 4.544 4.556 0.032 0.000 0.299 33 H C 1.591 176.876 175.328 -0.073 0.000 1.077 33 H CA 1.657 57.640 56.048 -0.108 0.000 1.294 33 H CB -0.357 29.273 29.762 -0.220 0.000 1.371 33 H HN 0.459 nan 8.280 nan 0.000 0.491 34 F N 1.171 121.276 119.950 0.258 0.000 2.661 34 F HA 0.016 4.562 4.527 0.032 0.000 0.298 34 F C 2.402 178.374 175.800 0.287 0.000 1.137 34 F CA 0.321 58.538 58.000 0.362 0.000 1.454 34 F CB 0.121 39.251 39.000 0.216 0.000 1.103 34 F HN 0.223 nan 8.300 nan 0.000 0.577 35 E N 0.054 120.373 120.200 0.200 0.000 2.472 35 E HA -0.251 4.118 4.350 0.032 0.000 0.200 35 E C 1.958 178.528 176.600 -0.051 0.000 1.046 35 E CA 0.297 56.765 56.400 0.113 0.000 0.871 35 E CB -0.149 29.566 29.700 0.026 0.000 0.806 35 E HN 0.518 nan 8.360 nan 0.000 0.533 36 Q N -0.221 119.375 119.800 -0.340 0.000 2.291 36 Q HA -0.149 4.210 4.340 0.032 0.000 0.206 36 Q C 0.875 176.367 176.000 -0.846 0.000 0.976 36 Q CA 1.002 56.306 55.803 -0.831 0.000 0.875 36 Q CB 0.197 27.957 28.738 -1.628 0.000 0.927 36 Q HN 0.417 nan 8.270 nan 0.000 0.450 37 W N -0.261 121.115 121.300 0.126 0.000 3.005 37 W HA 0.454 5.129 4.660 0.025 0.000 0.374 37 W C 0.297 176.836 176.519 0.033 0.000 1.076 37 W CA 0.521 57.907 57.345 0.069 0.000 1.794 37 W CB 0.931 30.427 29.460 0.059 0.000 1.113 37 W HN 0.189 nan 8.180 nan 0.000 0.584 38 G N -0.028 108.971 108.800 0.331 0.000 2.321 38 G HA2 0.088 4.068 3.960 0.032 0.000 0.298 38 G HA3 0.088 4.068 3.960 0.032 0.000 0.298 38 G C -1.091 174.040 174.900 0.385 0.000 1.385 38 G CA -0.925 44.362 45.100 0.311 0.000 0.856 38 G HN -0.297 nan 8.290 nan 0.000 0.584 39 T N 1.220 115.945 114.554 0.285 0.000 2.799 39 T HA 0.426 4.796 4.350 0.032 0.000 0.296 39 T C 0.498 175.308 174.700 0.183 0.000 0.947 39 T CA 0.315 62.526 62.100 0.185 0.000 1.141 39 T CB 0.229 69.171 68.868 0.124 0.000 0.891 39 T HN 0.406 nan 8.240 nan 0.000 0.533 40 L N 4.115 125.365 121.223 0.046 0.000 2.265 40 L HA 0.290 4.650 4.340 0.032 0.000 0.289 40 L C 1.847 178.695 176.870 -0.036 0.000 1.033 40 L CA -0.585 54.202 54.840 -0.088 0.000 0.814 40 L CB 1.291 43.252 42.059 -0.164 0.000 1.203 40 L HN 0.818 nan 8.230 nan 0.000 0.423 41 T N -2.337 112.207 114.554 -0.018 0.000 3.067 41 T HA 0.080 4.449 4.350 0.032 0.000 0.257 41 T C 0.304 175.000 174.700 -0.007 0.000 1.105 41 T CA 0.159 62.264 62.100 0.008 0.000 1.104 41 T CB 0.188 69.080 68.868 0.040 0.000 0.925 41 T HN 0.468 nan 8.240 nan 0.000 0.498 42 D N -1.020 119.353 120.400 -0.044 0.000 2.654 42 D HA 0.493 5.152 4.640 0.032 0.000 0.231 42 D C -1.967 174.201 176.300 -0.220 0.000 1.239 42 D CA -0.634 53.320 54.000 -0.077 0.000 0.790 42 D CB 2.102 42.930 40.800 0.046 0.000 1.480 42 D HN 0.150 nan 8.370 nan 0.000 0.442 43 C N 2.993 122.096 119.300 -0.328 0.000 3.008 43 C HA 0.651 5.130 4.460 0.032 0.000 0.405 43 C C -1.906 172.820 174.990 -0.441 0.000 1.046 43 C CA -0.205 58.571 59.018 -0.403 0.000 1.249 43 C CB -0.282 27.329 27.740 -0.213 0.000 1.656 43 C HN 0.364 nan 8.230 nan 0.000 0.517 44 V N 6.261 125.778 119.914 -0.662 0.000 2.686 44 V HA 0.522 4.661 4.120 0.032 0.000 0.306 44 V C -0.240 175.647 176.094 -0.345 0.000 1.065 44 V CA -0.587 61.422 62.300 -0.486 0.000 0.894 44 V CB 2.025 33.526 31.823 -0.536 0.000 1.004 44 V HN 0.670 nan 8.190 nan 0.000 0.424 45 V N 5.491 125.274 119.914 -0.218 0.000 2.432 45 V HA 0.368 4.508 4.120 0.032 0.000 0.275 45 V C 0.366 176.326 176.094 -0.223 0.000 1.043 45 V CA -0.477 61.708 62.300 -0.192 0.000 0.925 45 V CB 1.476 33.220 31.823 -0.130 0.000 0.985 45 V HN 0.734 nan 8.190 nan 0.000 0.466 46 M N 6.007 125.394 119.600 -0.354 0.000 2.200 46 M HA 0.420 4.920 4.480 0.032 0.000 0.355 46 M C 0.073 176.183 176.300 -0.316 0.000 1.283 46 M CA 0.604 55.660 55.300 -0.407 0.000 1.124 46 M CB 0.217 32.276 32.600 -0.900 0.000 1.625 46 M HN 0.596 nan 8.290 nan 0.000 0.463 47 R N 0.727 121.107 120.500 -0.200 0.000 2.854 47 R HA 0.375 4.734 4.340 0.032 0.000 0.271 47 R C -1.071 175.162 176.300 -0.111 0.000 0.994 47 R CA -0.993 55.012 56.100 -0.157 0.000 0.945 47 R CB 1.587 31.817 30.300 -0.117 0.000 1.194 47 R HN 0.561 nan 8.270 nan 0.000 0.476 48 D N 1.688 122.027 120.400 -0.101 0.000 2.455 48 D HA 0.031 4.691 4.640 0.032 0.000 0.241 48 D C -1.225 175.047 176.300 -0.047 0.000 1.138 48 D CA -1.302 52.659 54.000 -0.064 0.000 0.877 48 D CB 1.044 41.806 40.800 -0.063 0.000 1.187 48 D HN 0.155 nan 8.370 nan 0.000 0.451 49 P HA -0.111 nan 4.420 nan 0.000 0.222 49 P C 0.258 177.546 177.300 -0.020 0.000 1.147 49 P CA 0.998 64.084 63.100 -0.023 0.000 0.790 49 P CB 0.378 32.070 31.700 -0.012 0.000 0.780 50 N N -0.892 117.796 118.700 -0.020 0.000 2.508 50 N HA -0.023 4.736 4.740 0.032 0.000 0.186 50 N C 1.749 177.248 175.510 -0.019 0.000 1.034 50 N CA 1.760 54.801 53.050 -0.016 0.000 0.885 50 N CB -0.757 37.724 38.487 -0.011 0.000 1.135 50 N HN 0.231 nan 8.380 nan 0.000 0.435 51 T N -1.230 113.309 114.554 -0.025 0.000 3.067 51 T HA 0.196 4.566 4.350 0.032 0.000 0.257 51 T C 0.767 175.447 174.700 -0.033 0.000 1.105 51 T CA 0.293 62.377 62.100 -0.025 0.000 1.104 51 T CB 0.260 69.111 68.868 -0.028 0.000 0.925 51 T HN 0.121 nan 8.240 nan 0.000 0.498 52 K N -0.091 120.283 120.400 -0.043 0.000 3.495 52 K HA -0.208 4.132 4.320 0.032 0.000 0.315 52 K C 0.519 177.077 176.600 -0.070 0.000 1.301 52 K CA 0.682 56.938 56.287 -0.052 0.000 0.985 52 K CB -1.334 31.144 32.500 -0.037 0.000 1.244 52 K HN 0.506 nan 8.250 nan 0.000 0.433 53 R N 2.330 122.781 120.500 -0.081 0.000 2.504 53 R HA 0.027 4.387 4.340 0.032 0.000 0.291 53 R C 0.092 176.264 176.300 -0.212 0.000 0.974 53 R CA 0.504 56.529 56.100 -0.126 0.000 1.077 53 R CB 0.531 30.758 30.300 -0.122 0.000 0.926 53 R HN 0.144 nan 8.270 nan 0.000 0.407 54 S N 2.699 118.243 115.700 -0.260 0.000 2.573 54 S HA -0.053 4.436 4.470 0.032 0.000 0.297 54 S C 0.980 175.282 174.600 -0.497 0.000 1.280 54 S CA 0.216 58.220 58.200 -0.326 0.000 1.061 54 S CB 0.484 63.536 63.200 -0.246 0.000 0.812 54 S HN 0.672 nan 8.310 nan 0.000 0.500 55 R N 2.792 123.097 120.500 -0.325 0.000 2.310 55 R HA 0.197 4.556 4.340 0.032 0.000 0.202 55 R C 1.606 177.913 176.300 0.011 0.000 0.933 55 R CA 0.574 56.559 56.100 -0.192 0.000 1.054 55 R CB -0.042 30.201 30.300 -0.094 0.000 0.985 55 R HN 0.962 nan 8.270 nan 0.000 0.489 56 G N 1.010 109.800 108.800 -0.018 0.000 2.132 56 G HA2 -0.284 3.696 3.960 0.032 0.000 0.234 56 G HA3 -0.284 3.696 3.960 0.032 0.000 0.234 56 G C -0.074 175.023 174.900 0.328 0.000 0.989 56 G CA 0.394 45.655 45.100 0.269 0.000 0.676 56 G HN 0.408 nan 8.290 nan 0.000 0.522 57 F N -2.131 117.854 119.950 0.058 0.000 2.711 57 F HA 0.869 5.414 4.527 0.030 0.000 0.313 57 F C 0.261 176.083 175.800 0.036 0.000 1.141 57 F CA -0.602 57.410 58.000 0.019 0.000 0.941 57 F CB 1.021 40.104 39.000 0.139 0.000 1.349 57 F HN 0.738 nan 8.300 nan 0.000 0.464 58 G N 0.146 108.987 108.800 0.068 0.000 2.634 58 G HA2 0.638 4.618 3.960 0.032 0.000 0.309 58 G HA3 0.638 4.618 3.960 0.032 0.000 0.309 58 G C -2.397 172.626 174.900 0.205 0.000 1.299 58 G CA -0.473 44.625 45.100 -0.002 0.000 0.798 58 G HN 1.361 nan 8.290 nan 0.000 0.490 59 F N -0.405 119.539 119.950 -0.011 0.000 2.613 59 F HA 0.820 5.364 4.527 0.028 0.000 0.310 59 F C -0.868 174.870 175.800 -0.103 0.000 1.085 59 F CA -1.470 56.521 58.000 -0.015 0.000 0.945 59 F CB 1.804 40.862 39.000 0.097 0.000 1.298 59 F HN 0.853 nan 8.300 nan 0.000 0.455 60 V N -0.227 119.633 119.914 -0.090 0.000 2.823 60 V HA 0.894 5.033 4.120 0.032 0.000 0.312 60 V C -0.987 175.068 176.094 -0.066 0.000 1.072 60 V CA -0.560 61.589 62.300 -0.252 0.000 0.937 60 V CB 1.433 32.984 31.823 -0.453 0.000 1.013 60 V HN 1.005 nan 8.190 nan 0.000 0.430 61 T N 3.919 118.410 114.554 -0.106 0.000 2.840 61 T HA 0.618 4.987 4.350 0.032 0.000 0.287 61 T C -0.934 173.706 174.700 -0.101 0.000 0.991 61 T CA -0.061 62.047 62.100 0.013 0.000 0.964 61 T CB 0.835 69.786 68.868 0.139 0.000 0.954 61 T HN 0.648 nan 8.240 nan 0.000 0.438 62 Y N 0.718 121.067 120.300 0.080 0.000 2.374 62 Y HA 0.489 5.061 4.550 0.037 0.000 0.322 62 Y C 1.628 177.569 175.900 0.070 0.000 1.275 62 Y CA -0.817 57.331 58.100 0.079 0.000 1.307 62 Y CB 0.793 39.306 38.460 0.088 0.000 1.282 62 Y HN 0.748 nan 8.280 nan 0.000 0.509 63 A N 0.338 123.316 122.820 0.264 0.000 2.014 63 A HA 0.038 4.378 4.320 0.032 0.000 0.218 63 A C 0.810 178.475 177.584 0.135 0.000 1.163 63 A CA 1.604 53.735 52.037 0.157 0.000 0.652 63 A CB -0.650 18.427 19.000 0.127 0.000 0.808 63 A HN 0.693 nan 8.150 nan 0.000 0.449 64 T N -5.952 108.691 114.554 0.148 0.000 2.896 64 T HA 0.456 4.826 4.350 0.032 0.000 0.297 64 T C 0.609 175.359 174.700 0.082 0.000 1.108 64 T CA 0.018 62.174 62.100 0.094 0.000 1.004 64 T CB 1.436 70.341 68.868 0.061 0.000 1.159 64 T HN 0.007 nan 8.240 nan 0.000 0.499 65 V N 1.201 121.151 119.914 0.060 0.000 2.515 65 V HA -0.091 4.048 4.120 0.032 0.000 0.250 65 V C 2.704 178.802 176.094 0.007 0.000 1.058 65 V CA 1.910 64.237 62.300 0.046 0.000 1.064 65 V CB -0.872 30.980 31.823 0.048 0.000 0.675 65 V HN 0.965 nan 8.190 nan 0.000 0.461 66 E N -0.122 120.078 120.200 0.001 0.000 2.153 66 E HA -0.252 4.117 4.350 0.032 0.000 0.194 66 E C 2.202 178.763 176.600 -0.065 0.000 0.988 66 E CA 1.375 57.764 56.400 -0.020 0.000 0.811 66 E CB -0.070 29.627 29.700 -0.005 0.000 0.746 66 E HN 0.707 nan 8.360 nan 0.000 0.466 67 E N 0.177 120.314 120.200 -0.105 0.000 2.106 67 E HA -0.134 4.236 4.350 0.032 0.000 0.192 67 E C 2.206 178.471 176.600 -0.557 0.000 0.984 67 E CA 0.861 57.078 56.400 -0.306 0.000 0.806 67 E CB 0.099 29.612 29.700 -0.312 0.000 0.750 67 E HN 0.049 nan 8.360 nan 0.000 0.458 68 V N 2.186 121.900 119.914 -0.334 0.000 2.282 68 V HA -0.290 3.849 4.120 0.032 0.000 0.249 68 V C 1.677 177.706 176.094 -0.109 0.000 1.057 68 V CA 2.075 64.278 62.300 -0.161 0.000 1.032 68 V CB -0.500 31.353 31.823 0.050 0.000 0.645 68 V HN 0.218 nan 8.190 nan 0.000 0.447 69 D N 0.359 120.713 120.400 -0.077 0.000 2.117 69 D HA -0.129 4.530 4.640 0.032 0.000 0.197 69 D C 2.242 178.504 176.300 -0.063 0.000 0.987 69 D CA 1.691 55.662 54.000 -0.049 0.000 0.829 69 D CB -0.431 40.349 40.800 -0.034 0.000 0.961 69 D HN 0.451 nan 8.370 nan 0.000 0.460 70 A N 1.093 123.871 122.820 -0.070 0.000 1.877 70 A HA -0.081 4.259 4.320 0.032 0.000 0.216 70 A C 2.334 179.844 177.584 -0.123 0.000 1.186 70 A CA 2.434 54.462 52.037 -0.016 0.000 0.620 70 A CB -0.828 18.224 19.000 0.087 0.000 0.822 70 A HN 0.242 nan 8.150 nan 0.000 0.443 71 A N -0.935 121.797 122.820 -0.148 0.000 1.902 71 A HA -0.134 4.205 4.320 0.032 0.000 0.217 71 A C 2.173 179.733 177.584 -0.040 0.000 1.181 71 A CA 2.039 53.972 52.037 -0.174 0.000 0.623 71 A CB -0.485 18.573 19.000 0.096 0.000 0.818 71 A HN 0.431 nan 8.150 nan 0.000 0.443 72 M N 0.159 119.747 119.600 -0.020 0.000 2.229 72 M HA -0.080 4.419 4.480 0.032 0.000 0.264 72 M C 1.324 177.580 176.300 -0.074 0.000 1.063 72 M CA 1.083 56.383 55.300 -0.001 0.000 1.114 72 M CB -1.543 31.050 32.600 -0.011 0.000 1.387 72 M HN 0.374 nan 8.290 nan 0.000 0.420 73 N N 0.708 119.347 118.700 -0.102 0.000 2.459 73 N HA 0.002 4.762 4.740 0.032 0.000 0.181 73 N C 1.368 176.776 175.510 -0.169 0.000 1.046 73 N CA 1.061 54.049 53.050 -0.105 0.000 0.904 73 N CB -0.136 38.314 38.487 -0.062 0.000 0.964 73 N HN 0.330 nan 8.380 nan 0.000 0.444 74 A N 0.483 123.114 122.820 -0.315 0.000 2.251 74 A HA 0.118 4.457 4.320 0.032 0.000 0.209 74 A C 0.880 177.993 177.584 -0.784 0.000 1.187 74 A CA -0.195 51.545 52.037 -0.495 0.000 0.823 74 A CB -0.026 18.424 19.000 -0.916 0.000 0.846 74 A HN 0.107 nan 8.150 nan 0.000 0.486 75 R N 0.764 120.911 120.500 -0.587 0.000 2.756 75 R HA 0.257 4.616 4.340 0.032 0.000 0.264 75 R C -2.375 173.752 176.300 -0.289 0.000 1.026 75 R CA -1.026 54.787 56.100 -0.480 0.000 1.121 75 R CB -0.292 29.923 30.300 -0.142 0.000 0.999 75 R HN 0.158 nan 8.270 nan 0.000 0.449 76 P HA 0.083 nan 4.420 nan 0.000 0.275 76 P C -1.042 176.108 177.300 -0.251 0.000 1.227 76 P CA 0.081 63.085 63.100 -0.161 0.000 0.781 76 P CB 0.668 32.337 31.700 -0.052 0.000 0.906 77 H N 1.853 120.935 119.070 0.020 0.000 2.519 77 H HA 0.247 4.821 4.556 0.030 0.000 0.316 77 H C 0.018 175.337 175.328 -0.015 0.000 1.065 77 H CA -0.332 55.735 56.048 0.032 0.000 1.264 77 H CB 1.360 31.161 29.762 0.066 0.000 1.413 77 H HN 0.326 nan 8.280 nan 0.000 0.465 78 K N 3.941 124.405 120.400 0.107 0.000 2.292 78 K HA 0.352 4.692 4.320 0.032 0.000 0.270 78 K C -1.200 175.340 176.600 -0.099 0.000 1.062 78 K CA -0.563 55.736 56.287 0.020 0.000 0.916 78 K CB 0.490 33.017 32.500 0.047 0.000 1.166 78 K HN 0.247 nan 8.250 nan 0.000 0.458 79 V N 4.755 124.551 119.914 -0.196 0.000 2.357 79 V HA 0.140 4.280 4.120 0.032 0.000 0.284 79 V C -0.315 175.713 176.094 -0.110 0.000 1.018 79 V CA -0.648 61.458 62.300 -0.323 0.000 0.841 79 V CB 1.383 32.964 31.823 -0.404 0.000 0.991 79 V HN 0.974 nan 8.190 nan 0.000 0.437 80 D N 4.368 124.734 120.400 -0.056 0.000 2.772 80 D HA -0.201 4.458 4.640 0.032 0.000 0.233 80 D C 1.286 177.579 176.300 -0.011 0.000 1.143 80 D CA 1.690 55.681 54.000 -0.015 0.000 0.700 80 D CB -1.075 39.721 40.800 -0.006 0.000 1.076 80 D HN 1.411 nan 8.370 nan 0.000 0.430 81 G N -0.243 108.551 108.800 -0.010 0.000 2.175 81 G HA2 -0.351 3.629 3.960 0.032 0.000 0.244 81 G HA3 -0.351 3.629 3.960 0.032 0.000 0.244 81 G C 0.310 175.205 174.900 -0.009 0.000 0.982 81 G CA 0.440 45.537 45.100 -0.005 0.000 0.641 81 G HN 0.647 nan 8.290 nan 0.000 0.527 82 R N 0.100 120.591 120.500 -0.015 0.000 2.621 82 R HA 0.608 4.967 4.340 0.032 0.000 0.292 82 R C -0.171 176.128 176.300 -0.003 0.000 0.969 82 R CA -0.649 55.444 56.100 -0.011 0.000 0.887 82 R CB 1.773 32.064 30.300 -0.015 0.000 1.180 82 R HN 0.081 nan 8.270 nan 0.000 0.450 83 V N 5.741 125.661 119.914 0.010 0.000 2.521 83 V HA 0.121 4.260 4.120 0.032 0.000 0.286 83 V C 0.637 176.755 176.094 0.039 0.000 1.034 83 V CA -0.172 62.145 62.300 0.028 0.000 1.045 83 V CB 0.825 32.665 31.823 0.028 0.000 0.974 83 V HN 0.593 nan 8.190 nan 0.000 0.480 84 V N 2.352 122.304 119.914 0.064 0.000 3.193 84 V HA 0.670 4.810 4.120 0.032 0.000 0.320 84 V C -0.111 176.035 176.094 0.085 0.000 1.112 84 V CA -0.798 61.542 62.300 0.066 0.000 1.026 84 V CB 1.864 33.734 31.823 0.079 0.000 1.128 84 V HN 0.864 nan 8.190 nan 0.000 0.452 85 E N 1.718 121.942 120.200 0.040 0.000 2.593 85 E HA 0.491 4.860 4.350 0.032 0.000 0.232 85 E C -2.863 173.742 176.600 0.008 0.000 1.026 85 E CA -2.125 54.308 56.400 0.054 0.000 0.772 85 E CB 1.759 31.488 29.700 0.048 0.000 1.310 85 E HN 0.651 nan 8.360 nan 0.000 0.413 86 P HA 0.206 nan 4.420 nan 0.000 0.280 86 P C -1.291 176.123 177.300 0.190 0.000 1.244 86 P CA -0.295 62.843 63.100 0.064 0.000 0.784 86 P CB 0.871 32.632 31.700 0.101 0.000 0.913 87 K N 2.365 122.901 120.400 0.228 0.000 2.498 87 K HA 0.421 4.761 4.320 0.032 0.000 0.254 87 K C -0.257 176.491 176.600 0.248 0.000 0.933 87 K CA -0.916 55.557 56.287 0.309 0.000 0.806 87 K CB 2.622 35.301 32.500 0.299 0.000 1.301 87 K HN 0.294 nan 8.250 nan 0.000 0.432 88 R N 0.861 121.482 120.500 0.203 0.000 2.679 88 R HA 0.148 4.508 4.340 0.032 0.000 0.268 88 R C 0.270 176.642 176.300 0.121 0.000 1.044 88 R CA -0.116 56.071 56.100 0.146 0.000 1.105 88 R CB 0.361 30.730 30.300 0.114 0.000 0.989 88 R HN 0.693 nan 8.270 nan 0.000 0.447 89 A N 2.392 125.269 122.820 0.095 0.000 2.507 89 A HA 0.148 4.487 4.320 0.032 0.000 0.235 89 A C 0.520 178.106 177.584 0.004 0.000 1.070 89 A CA -0.500 51.560 52.037 0.038 0.000 0.768 89 A CB 0.115 19.124 19.000 0.015 0.000 1.011 89 A HN 0.625 nan 8.150 nan 0.000 0.502 90 V N 0.895 120.785 119.914 -0.040 0.000 2.963 90 V HA 0.560 4.699 4.120 0.032 0.000 0.306 90 V C 0.507 176.584 176.094 -0.028 0.000 1.077 90 V CA 0.144 62.417 62.300 -0.044 0.000 1.124 90 V CB 0.518 32.294 31.823 -0.078 0.000 0.987 90 V HN 1.485 nan 8.190 nan 0.000 0.487 104 V N 0.632 120.577 119.914 0.051 0.000 3.160 104 V HA 0.762 4.901 4.120 0.032 0.000 0.310 104 V C -0.133 176.039 176.094 0.129 0.000 1.181 104 V CA -1.083 61.263 62.300 0.076 0.000 1.047 104 V CB 2.608 34.468 31.823 0.061 0.000 1.068 104 V HN 0.593 nan 8.190 nan 0.000 0.441 105 K N 0.211 120.692 120.400 0.134 0.000 2.402 105 K HA 0.397 4.737 4.320 0.032 0.000 0.204 105 K C 0.066 176.806 176.600 0.234 0.000 1.056 105 K CA -0.102 56.296 56.287 0.185 0.000 1.069 105 K CB 0.696 33.293 32.500 0.161 0.000 0.888 105 K HN 0.679 nan 8.250 nan 0.000 0.546 106 K N 2.005 122.511 120.400 0.177 0.000 2.371 106 K HA 0.428 4.767 4.320 0.032 0.000 0.251 106 K C -1.177 175.538 176.600 0.192 0.000 0.934 106 K CA -0.776 55.616 56.287 0.174 0.000 0.798 106 K CB 1.343 33.912 32.500 0.115 0.000 1.204 106 K HN 0.044 nan 8.250 nan 0.000 0.427 107 I N 0.164 120.848 120.570 0.190 0.000 2.785 107 I HA 0.526 4.715 4.170 0.032 0.000 0.302 107 I C -0.918 175.321 176.117 0.202 0.000 1.069 107 I CA -1.159 60.232 61.300 0.151 0.000 1.045 107 I CB 1.555 39.550 38.000 -0.008 0.000 1.236 107 I HN 0.551 nan 8.210 nan 0.000 0.429 108 F N 5.551 125.512 119.950 0.018 0.000 2.410 108 F HA 0.658 5.204 4.527 0.031 0.000 0.348 108 F C -0.881 174.798 175.800 -0.202 0.000 1.106 108 F CA -0.335 57.521 58.000 -0.240 0.000 1.163 108 F CB 1.321 40.235 39.000 -0.143 0.000 1.129 108 F HN 0.251 nan 8.300 nan 0.000 0.516 109 V N 6.482 125.815 119.914 -0.969 0.000 2.380 109 V HA 0.598 4.737 4.120 0.032 0.000 0.286 109 V C 0.281 175.821 176.094 -0.923 0.000 1.015 109 V CA -0.480 61.420 62.300 -0.666 0.000 0.834 109 V CB 0.786 32.434 31.823 -0.291 0.000 1.009 109 V HN 1.044 nan 8.190 nan 0.000 0.428 110 G N 1.928 110.250 108.800 -0.797 0.000 2.489 110 G HA2 0.607 4.586 3.960 0.032 0.000 0.327 110 G HA3 0.607 4.586 3.960 0.032 0.000 0.327 110 G C 0.712 175.536 174.900 -0.125 0.000 1.189 110 G CA -0.178 44.656 45.100 -0.444 0.000 0.962 110 G HN 1.618 nan 8.290 nan 0.000 0.486 111 G N -0.686 108.074 108.800 -0.067 0.000 2.136 111 G HA2 -0.244 3.736 3.960 0.032 0.000 0.242 111 G HA3 -0.244 3.736 3.960 0.032 0.000 0.242 111 G C 0.977 175.758 174.900 -0.199 0.000 0.989 111 G CA 0.678 45.730 45.100 -0.080 0.000 0.682 111 G HN 1.595 nan 8.290 nan 0.000 0.522 112 I N -2.800 117.657 120.570 -0.188 0.000 3.793 112 I HA 0.386 4.575 4.170 0.032 0.000 0.315 112 I C 1.166 177.053 176.117 -0.383 0.000 1.275 112 I CA 0.536 61.698 61.300 -0.230 0.000 1.214 112 I CB -0.188 37.779 38.000 -0.055 0.000 1.018 112 I HN 0.257 nan 8.210 nan 0.000 0.439 113 K N 1.419 121.629 120.400 -0.316 0.000 1.782 113 K HA -0.339 4.000 4.320 0.032 0.000 0.503 113 K C 0.544 177.089 176.600 -0.091 0.000 1.802 113 K CA 1.671 57.824 56.287 -0.224 0.000 0.860 113 K CB -0.777 31.504 32.500 -0.366 0.000 1.373 113 K HN 0.413 nan 8.250 nan 0.000 0.711 114 E N 0.367 120.548 120.200 -0.032 0.000 2.481 114 E HA -0.020 4.350 4.350 0.032 0.000 0.198 114 E C 0.621 177.244 176.600 0.037 0.000 1.027 114 E CA 0.300 56.701 56.400 0.001 0.000 0.900 114 E CB 0.311 30.014 29.700 0.006 0.000 0.993 114 E HN 0.428 nan 8.360 nan 0.000 0.482 115 D N -0.012 120.439 120.400 0.086 0.000 2.369 115 D HA 0.035 4.695 4.640 0.032 0.000 0.211 115 D C -0.487 175.912 176.300 0.165 0.000 1.077 115 D CA 0.224 54.297 54.000 0.121 0.000 0.842 115 D CB 0.439 41.321 40.800 0.137 0.000 0.947 115 D HN -0.021 nan 8.370 nan 0.000 0.509 116 T N 1.468 116.114 114.554 0.153 0.000 2.780 116 T HA 0.306 4.675 4.350 0.032 0.000 0.294 116 T C 0.062 174.805 174.700 0.073 0.000 0.949 116 T CA -0.462 61.757 62.100 0.198 0.000 1.074 116 T CB 1.791 70.757 68.868 0.164 0.000 0.910 116 T HN -0.087 nan 8.240 nan 0.000 0.501 117 E N 1.371 121.557 120.200 -0.023 0.000 2.264 117 E HA 0.248 4.618 4.350 0.032 0.000 0.260 117 E C 1.150 177.616 176.600 -0.222 0.000 0.961 117 E CA -0.962 55.330 56.400 -0.181 0.000 0.834 117 E CB 0.915 30.438 29.700 -0.295 0.000 1.230 117 E HN 0.757 nan 8.360 nan 0.000 0.412 118 E N 0.681 120.807 120.200 -0.123 0.000 2.153 118 E HA -0.236 4.133 4.350 0.032 0.000 0.194 118 E C 1.495 178.072 176.600 -0.038 0.000 0.988 118 E CA 1.209 57.581 56.400 -0.046 0.000 0.811 118 E CB -0.034 29.665 29.700 -0.002 0.000 0.746 118 E HN 0.612 nan 8.360 nan 0.000 0.466 119 H N -1.382 117.639 119.070 -0.082 0.000 2.428 119 H HA -0.085 4.490 4.556 0.032 0.000 0.296 119 H C 1.518 176.861 175.328 0.026 0.000 1.062 119 H CA 1.218 57.233 56.048 -0.054 0.000 1.350 119 H CB -0.442 29.255 29.762 -0.109 0.000 1.403 119 H HN 0.295 nan 8.280 nan 0.000 0.533 120 H N 1.293 120.122 119.070 -0.401 0.000 2.321 120 H HA -0.027 4.548 4.556 0.032 0.000 0.300 120 H C 2.741 178.085 175.328 0.027 0.000 1.087 120 H CA 1.263 57.212 56.048 -0.164 0.000 1.319 120 H CB -0.200 29.427 29.762 -0.226 0.000 1.379 120 H HN 0.321 nan 8.280 nan 0.000 0.501 121 L N 0.072 121.409 121.223 0.189 0.000 2.056 121 L HA -0.131 4.228 4.340 0.032 0.000 0.207 121 L C 2.853 179.942 176.870 0.366 0.000 1.078 121 L CA 1.190 56.224 54.840 0.324 0.000 0.749 121 L CB -0.308 41.914 42.059 0.272 0.000 0.901 121 L HN 0.131 nan 8.230 nan 0.000 0.433 122 R N 0.209 120.844 120.500 0.225 0.000 2.066 122 R HA -0.172 4.187 4.340 0.032 0.000 0.232 122 R C 1.827 178.252 176.300 0.208 0.000 1.131 122 R CA 1.862 58.082 56.100 0.200 0.000 0.955 122 R CB -0.112 30.266 30.300 0.129 0.000 0.851 122 R HN 0.269 nan 8.270 nan 0.000 0.432 123 D N -0.675 119.845 120.400 0.200 0.000 2.178 123 D HA -0.166 4.493 4.640 0.032 0.000 0.202 123 D C 1.404 177.804 176.300 0.166 0.000 0.974 123 D CA 0.944 55.048 54.000 0.173 0.000 0.841 123 D CB -0.183 40.732 40.800 0.191 0.000 0.953 123 D HN 0.288 nan 8.370 nan 0.000 0.478 124 Y N 0.003 120.329 120.300 0.044 0.000 2.138 124 Y HA -0.061 4.506 4.550 0.029 0.000 0.286 124 Y C 1.947 177.857 175.900 0.016 0.000 1.115 124 Y CA 1.340 59.400 58.100 -0.067 0.000 1.105 124 Y CB -0.664 37.631 38.460 -0.275 0.000 1.004 124 Y HN -0.134 nan 8.280 nan 0.000 0.494 125 F N 1.316 121.388 119.950 0.204 0.000 2.407 125 F HA -0.094 4.451 4.527 0.031 0.000 0.299 125 F C 2.357 178.344 175.800 0.311 0.000 1.097 125 F CA 1.061 59.224 58.000 0.272 0.000 1.422 125 F CB -0.305 38.926 39.000 0.385 0.000 1.067 125 F HN 0.299 nan 8.300 nan 0.000 0.539 126 E N 0.460 120.857 120.200 0.328 0.000 2.333 126 E HA -0.232 4.138 4.350 0.032 0.000 0.198 126 E C 1.426 178.113 176.600 0.145 0.000 1.007 126 E CA 0.977 57.526 56.400 0.249 0.000 0.845 126 E CB -0.541 29.250 29.700 0.151 0.000 0.766 126 E HN 0.547 nan 8.360 nan 0.000 0.507 127 Q N -0.471 119.341 119.800 0.021 0.000 2.435 127 Q HA -0.066 4.293 4.340 0.032 0.000 0.207 127 Q C 0.849 176.709 176.000 -0.233 0.000 0.956 127 Q CA 0.770 56.489 55.803 -0.141 0.000 0.917 127 Q CB -0.015 28.546 28.738 -0.296 0.000 0.997 127 Q HN 0.508 nan 8.270 nan 0.000 0.497 128 Y N -0.043 120.243 120.300 -0.023 0.000 2.510 128 Y HA 0.189 4.755 4.550 0.026 0.000 0.273 128 Y C 1.290 177.140 175.900 -0.083 0.000 1.119 128 Y CA 0.502 58.558 58.100 -0.073 0.000 1.286 128 Y CB 1.048 39.437 38.460 -0.119 0.000 1.061 128 Y HN 0.114 nan 8.280 nan 0.000 0.542 129 G N -0.240 108.675 108.800 0.192 0.000 2.343 129 G HA2 0.029 4.009 3.960 0.032 0.000 0.289 129 G HA3 0.029 4.009 3.960 0.032 0.000 0.289 129 G C -1.727 173.366 174.900 0.322 0.000 1.295 129 G CA -1.225 43.976 45.100 0.169 0.000 0.869 129 G HN -0.119 nan 8.290 nan 0.000 0.522 130 K N 0.275 120.823 120.400 0.246 0.000 2.339 130 K HA 0.490 4.830 4.320 0.032 0.000 0.286 130 K C -0.008 176.724 176.600 0.220 0.000 1.050 130 K CA -0.344 56.057 56.287 0.190 0.000 0.956 130 K CB 0.201 32.767 32.500 0.110 0.000 0.990 130 K HN 0.344 nan 8.250 nan 0.000 0.475 131 I N 4.500 125.126 120.570 0.093 0.000 2.396 131 I HA 0.049 4.239 4.170 0.032 0.000 0.292 131 I C 1.001 177.074 176.117 -0.074 0.000 0.999 131 I CA -0.066 61.165 61.300 -0.115 0.000 1.310 131 I CB 1.554 39.458 38.000 -0.159 0.000 1.404 131 I HN 0.804 nan 8.210 nan 0.000 0.496 132 E N 3.817 123.949 120.200 -0.114 0.000 2.244 132 E HA 0.172 4.541 4.350 0.032 0.000 0.196 132 E C -0.558 175.997 176.600 -0.076 0.000 0.939 132 E CA 0.545 56.908 56.400 -0.061 0.000 0.884 132 E CB 1.016 30.698 29.700 -0.030 0.000 0.850 132 E HN 0.356 nan 8.360 nan 0.000 0.481 133 V N 2.000 121.842 119.914 -0.121 0.000 2.733 133 V HA 0.371 4.511 4.120 0.032 0.000 0.306 133 V C -0.798 175.223 176.094 -0.122 0.000 1.084 133 V CA -0.633 61.612 62.300 -0.092 0.000 0.905 133 V CB 2.120 33.904 31.823 -0.066 0.000 1.010 133 V HN 0.074 nan 8.190 nan 0.000 0.424 134 I N 3.404 123.927 120.570 -0.079 0.000 2.406 134 I HA 0.518 4.708 4.170 0.032 0.000 0.290 134 I C -0.193 175.906 176.117 -0.030 0.000 0.999 134 I CA -0.271 60.989 61.300 -0.065 0.000 1.124 134 I CB 1.906 39.878 38.000 -0.046 0.000 1.289 134 I HN 0.683 nan 8.210 nan 0.000 0.441 135 E N 7.633 127.831 120.200 -0.003 0.000 2.267 135 E HA 0.441 4.810 4.350 0.032 0.000 0.248 135 E C -1.143 175.450 176.600 -0.012 0.000 0.899 135 E CA -0.575 55.836 56.400 0.017 0.000 0.764 135 E CB 1.211 30.954 29.700 0.071 0.000 1.227 135 E HN 0.530 nan 8.360 nan 0.000 0.421 136 I N 4.558 125.093 120.570 -0.058 0.000 2.371 136 I HA 0.159 4.348 4.170 0.032 0.000 0.290 136 I C 0.287 176.303 176.117 -0.168 0.000 1.028 136 I CA -0.517 60.710 61.300 -0.122 0.000 1.345 136 I CB 0.845 38.790 38.000 -0.091 0.000 1.407 136 I HN 0.401 nan 8.210 nan 0.000 0.501 137 M N 5.874 125.272 119.600 -0.337 0.000 2.185 137 M HA 0.270 4.769 4.480 0.032 0.000 0.357 137 M C 0.222 176.347 176.300 -0.292 0.000 1.260 137 M CA -0.192 54.866 55.300 -0.404 0.000 1.124 137 M CB 0.607 32.621 32.600 -0.977 0.000 1.600 137 M HN 0.606 nan 8.290 nan 0.000 0.467 138 T N -1.580 112.877 114.554 -0.161 0.000 2.924 138 T HA 0.408 4.778 4.350 0.032 0.000 0.291 138 T C -0.397 174.275 174.700 -0.047 0.000 1.045 138 T CA -1.054 60.992 62.100 -0.091 0.000 1.015 138 T CB 2.147 70.981 68.868 -0.057 0.000 1.103 138 T HN 0.591 nan 8.240 nan 0.000 0.496 139 D N 0.224 120.613 120.400 -0.018 0.000 2.425 139 D HA 0.069 4.729 4.640 0.032 0.000 0.247 139 D C 1.093 177.398 176.300 0.008 0.000 1.147 139 D CA -0.296 53.710 54.000 0.010 0.000 0.879 139 D CB 1.153 41.964 40.800 0.018 0.000 1.179 139 D HN 0.606 nan 8.370 nan 0.000 0.456 140 R N 3.043 123.554 120.500 0.019 0.000 2.127 140 R HA -0.085 4.274 4.340 0.032 0.000 0.238 140 R C 1.888 178.194 176.300 0.011 0.000 1.134 140 R CA 2.038 58.147 56.100 0.015 0.000 0.975 140 R CB -0.567 29.747 30.300 0.023 0.000 0.865 140 R HN 0.559 nan 8.270 nan 0.000 0.447 141 G N -1.820 106.988 108.800 0.014 0.000 2.437 141 G HA2 -0.122 3.857 3.960 0.032 0.000 0.212 141 G HA3 -0.122 3.857 3.960 0.032 0.000 0.212 141 G C 1.251 176.156 174.900 0.009 0.000 1.174 141 G CA 0.519 45.626 45.100 0.012 0.000 0.811 141 G HN 0.474 nan 8.290 nan 0.000 0.537 142 S N -1.310 114.395 115.700 0.009 0.000 2.505 142 S HA 0.381 4.871 4.470 0.032 0.000 0.216 142 S C 1.893 176.495 174.600 0.003 0.000 1.018 142 S CA 1.092 59.296 58.200 0.007 0.000 0.911 142 S CB 0.435 63.641 63.200 0.009 0.000 0.818 142 S HN 1.487 nan 8.310 nan 0.000 0.497 143 G N 1.718 110.518 108.800 -0.000 0.000 2.184 143 G HA2 -0.291 3.688 3.960 0.032 0.000 0.264 143 G HA3 -0.291 3.688 3.960 0.032 0.000 0.264 143 G C 0.005 174.899 174.900 -0.010 0.000 0.975 143 G CA 0.365 45.461 45.100 -0.007 0.000 0.642 143 G HN 0.570 nan 8.290 nan 0.000 0.536 144 K N 1.027 121.424 120.400 -0.005 0.000 2.382 144 K HA 0.253 4.593 4.320 0.032 0.000 0.275 144 K C 0.754 177.343 176.600 -0.018 0.000 1.009 144 K CA -0.111 56.172 56.287 -0.006 0.000 0.970 144 K CB 0.544 33.046 32.500 0.004 0.000 0.934 144 K HN 0.165 nan 8.250 nan 0.000 0.479 145 K N 2.686 123.071 120.400 -0.024 0.000 2.448 145 K HA -0.032 4.307 4.320 0.032 0.000 0.278 145 K C 0.860 177.437 176.600 -0.037 0.000 1.009 145 K CA 0.442 56.700 56.287 -0.049 0.000 0.995 145 K CB 0.578 33.052 32.500 -0.043 0.000 0.917 145 K HN 0.478 nan 8.250 nan 0.000 0.481 146 R N 0.854 121.309 120.500 -0.075 0.000 2.300 146 R HA 0.023 4.382 4.340 0.032 0.000 0.199 146 R C 0.897 177.264 176.300 0.111 0.000 0.920 146 R CA 0.581 56.694 56.100 0.022 0.000 1.046 146 R CB 0.340 30.653 30.300 0.022 0.000 0.984 146 R HN 1.042 nan 8.270 nan 0.000 0.493 147 G N 1.357 110.161 108.800 0.007 0.000 2.131 147 G HA2 -0.257 3.722 3.960 0.032 0.000 0.223 147 G HA3 -0.257 3.722 3.960 0.032 0.000 0.223 147 G C -0.094 174.873 174.900 0.111 0.000 0.990 147 G CA 0.243 45.361 45.100 0.030 0.000 0.671 147 G HN 0.395 nan 8.290 nan 0.000 0.521 148 F N -2.146 117.706 119.950 -0.162 0.000 2.711 148 F HA 0.913 5.458 4.527 0.031 0.000 0.313 148 F C -0.276 175.332 175.800 -0.321 0.000 1.141 148 F CA -1.094 56.706 58.000 -0.334 0.000 0.941 148 F CB 0.992 39.746 39.000 -0.410 0.000 1.349 148 F HN 0.899 nan 8.300 nan 0.000 0.464 149 A N 0.833 123.400 122.820 -0.423 0.000 2.594 149 A HA 0.849 5.189 4.320 0.032 0.000 0.291 149 A C -2.277 174.975 177.584 -0.554 0.000 1.105 149 A CA -0.785 51.024 52.037 -0.381 0.000 0.694 149 A CB 1.326 20.200 19.000 -0.210 0.000 1.291 149 A HN 0.702 nan 8.150 nan 0.000 0.410 150 F N 0.042 119.942 119.950 -0.083 0.000 2.532 150 F HA 0.625 5.172 4.527 0.032 0.000 0.321 150 F C -0.065 175.642 175.800 -0.155 0.000 1.089 150 F CA -0.663 57.297 58.000 -0.068 0.000 0.926 150 F CB 2.502 41.507 39.000 0.008 0.000 1.168 150 F HN 0.295 nan 8.300 nan 0.000 0.459 151 V N 1.762 121.639 119.914 -0.062 0.000 2.487 151 V HA 0.506 4.646 4.120 0.032 0.000 0.298 151 V C -0.465 175.459 176.094 -0.284 0.000 1.028 151 V CA -0.667 61.460 62.300 -0.290 0.000 0.860 151 V CB 1.946 33.419 31.823 -0.583 0.000 0.991 151 V HN 0.797 nan 8.190 nan 0.000 0.427 152 T N 5.461 119.825 114.554 -0.316 0.000 2.779 152 T HA 0.692 5.062 4.350 0.032 0.000 0.280 152 T C -0.603 173.887 174.700 -0.350 0.000 0.987 152 T CA -0.058 61.925 62.100 -0.194 0.000 0.966 152 T CB 0.664 69.486 68.868 -0.076 0.000 0.933 152 T HN 0.290 nan 8.240 nan 0.000 0.442 153 F N 1.716 121.667 119.950 0.001 0.000 2.509 153 F HA 0.322 4.874 4.527 0.040 0.000 0.334 153 F C 1.671 177.482 175.800 0.018 0.000 1.060 153 F CA -1.071 56.936 58.000 0.012 0.000 0.997 153 F CB 0.925 39.931 39.000 0.011 0.000 1.271 153 F HN 0.555 nan 8.300 nan 0.000 0.488 154 D N -1.006 119.528 120.400 0.225 0.000 2.355 154 D HA -0.023 4.637 4.640 0.032 0.000 0.218 154 D C -0.334 176.037 176.300 0.118 0.000 1.004 154 D CA 0.661 54.738 54.000 0.128 0.000 0.880 154 D CB -0.216 40.639 40.800 0.091 0.000 0.911 154 D HN 0.544 nan 8.370 nan 0.000 0.528 155 D N -1.805 118.675 120.400 0.133 0.000 2.837 155 D HA 0.132 4.791 4.640 0.032 0.000 0.220 155 D C 0.745 177.045 176.300 0.001 0.000 1.236 155 D CA -0.734 53.293 54.000 0.046 0.000 0.838 155 D CB 0.984 41.765 40.800 -0.032 0.000 1.647 155 D HN 0.002 nan 8.370 nan 0.000 0.486 156 H N 1.301 120.395 119.070 0.040 0.000 2.457 156 H HA 0.041 4.617 4.556 0.033 0.000 0.294 156 H C 1.090 176.405 175.328 -0.021 0.000 1.064 156 H CA 1.573 57.632 56.048 0.019 0.000 1.330 156 H CB 0.037 29.817 29.762 0.031 0.000 1.395 156 H HN 0.377 nan 8.280 nan 0.000 0.541 157 D N 0.334 120.322 120.400 -0.687 0.000 2.219 157 D HA -0.121 4.539 4.640 0.032 0.000 0.205 157 D C 1.891 178.069 176.300 -0.204 0.000 0.970 157 D CA 1.237 55.007 54.000 -0.383 0.000 0.851 157 D CB -0.048 40.537 40.800 -0.358 0.000 0.943 157 D HN 0.420 nan 8.370 nan 0.000 0.488 158 S N -0.801 114.737 115.700 -0.270 0.000 2.359 158 S HA -0.169 4.320 4.470 0.032 0.000 0.223 158 S C 2.199 176.501 174.600 -0.496 0.000 1.039 158 S CA 1.204 59.151 58.200 -0.422 0.000 1.042 158 S CB -0.452 62.263 63.200 -0.809 0.000 0.915 158 S HN 0.178 nan 8.310 nan 0.000 0.439 159 V N 2.550 122.218 119.914 -0.411 0.000 2.343 159 V HA -0.175 3.964 4.120 0.032 0.000 0.247 159 V C 2.078 178.101 176.094 -0.118 0.000 1.051 159 V CA 1.819 63.972 62.300 -0.245 0.000 1.036 159 V CB -0.771 31.020 31.823 -0.053 0.000 0.654 159 V HN 0.375 nan 8.190 nan 0.000 0.451 160 D N 0.082 120.458 120.400 -0.039 0.000 2.144 160 D HA -0.147 4.512 4.640 0.032 0.000 0.199 160 D C 2.236 178.543 176.300 0.012 0.000 0.984 160 D CA 1.169 55.182 54.000 0.022 0.000 0.834 160 D CB -0.202 40.654 40.800 0.094 0.000 0.955 160 D HN 0.433 nan 8.370 nan 0.000 0.465 161 K N 0.223 120.623 120.400 0.001 0.000 2.057 161 K HA -0.056 4.283 4.320 0.032 0.000 0.207 161 K C 2.324 178.952 176.600 0.046 0.000 1.049 161 K CA 0.620 56.958 56.287 0.084 0.000 0.931 161 K CB -0.049 32.576 32.500 0.208 0.000 0.714 161 K HN 0.156 nan 8.250 nan 0.000 0.440 162 I N 0.944 121.393 120.570 -0.202 0.000 2.179 162 I HA -0.242 3.948 4.170 0.032 0.000 0.242 162 I C 2.228 178.388 176.117 0.071 0.000 1.088 162 I CA 1.145 62.265 61.300 -0.301 0.000 1.357 162 I CB -0.280 37.409 38.000 -0.519 0.000 1.051 162 I HN 0.021 nan 8.210 nan 0.000 0.409 163 V N -0.265 119.664 119.914 0.025 0.000 3.217 163 V HA -0.066 4.074 4.120 0.032 0.000 0.264 163 V C 2.044 178.189 176.094 0.086 0.000 1.135 163 V CA 1.012 63.362 62.300 0.083 0.000 1.142 163 V CB -0.896 30.951 31.823 0.041 0.000 0.754 163 V HN 0.505 nan 8.190 nan 0.000 0.484 164 I N -2.504 118.109 120.570 0.071 0.000 3.059 164 I HA 0.084 4.274 4.170 0.032 0.000 0.270 164 I C 1.030 177.168 176.117 0.035 0.000 1.238 164 I CA 0.275 61.604 61.300 0.048 0.000 1.478 164 I CB -0.502 37.527 38.000 0.049 0.000 1.097 164 I HN 0.244 nan 8.210 nan 0.000 0.455 165 Q N 2.676 122.514 119.800 0.064 0.000 2.330 165 Q HA 0.089 4.448 4.340 0.032 0.000 0.279 165 Q C 0.696 176.609 176.000 -0.146 0.000 1.024 165 Q CA 0.296 56.078 55.803 -0.034 0.000 0.900 165 Q CB 1.252 29.917 28.738 -0.121 0.000 1.221 165 Q HN 0.442 nan 8.270 nan 0.000 0.396 166 K N 1.665 121.903 120.400 -0.270 0.000 2.217 166 K HA -0.065 4.275 4.320 0.032 0.000 0.202 166 K C -0.039 176.114 176.600 -0.745 0.000 1.051 166 K CA 1.147 57.092 56.287 -0.570 0.000 0.952 166 K CB 0.248 32.214 32.500 -0.889 0.000 0.736 166 K HN 0.460 nan 8.250 nan 0.000 0.453 167 Y N -0.696 119.509 120.300 -0.159 0.000 2.524 167 Y HA 0.338 4.901 4.550 0.022 0.000 0.347 167 Y C -0.193 175.455 175.900 -0.421 0.000 1.005 167 Y CA -1.194 56.809 58.100 -0.162 0.000 1.025 167 Y CB 1.776 40.184 38.460 -0.088 0.000 1.275 167 Y HN -0.056 nan 8.280 nan 0.000 0.460 168 H N 1.369 120.559 119.070 0.201 0.000 2.744 168 H HA 0.379 4.957 4.556 0.036 0.000 0.339 168 H C -1.225 174.053 175.328 -0.083 0.000 1.004 168 H CA -0.764 55.326 56.048 0.069 0.000 1.257 168 H CB 2.253 32.087 29.762 0.120 0.000 1.552 168 H HN 0.584 nan 8.280 nan 0.000 0.522 169 T N 3.579 118.025 114.554 -0.179 0.000 2.791 169 T HA 0.391 4.761 4.350 0.032 0.000 0.288 169 T C -0.039 174.387 174.700 -0.456 0.000 0.999 169 T CA -0.578 61.387 62.100 -0.225 0.000 0.952 169 T CB 0.960 69.729 68.868 -0.164 0.000 0.938 169 T HN 0.212 nan 8.240 nan 0.000 0.444 170 V N 4.199 123.924 119.914 -0.314 0.000 2.569 170 V HA 0.447 4.587 4.120 0.032 0.000 0.301 170 V C 0.471 176.422 176.094 -0.239 0.000 1.044 170 V CA -1.045 61.062 62.300 -0.322 0.000 0.874 170 V CB 1.389 33.075 31.823 -0.230 0.000 1.002 170 V HN 0.969 nan 8.190 nan 0.000 0.424 171 N N 3.749 122.238 118.700 -0.353 0.000 2.735 171 N HA -0.203 4.557 4.740 0.032 0.000 0.248 171 N C 1.112 176.281 175.510 -0.569 0.000 1.083 171 N CA 1.880 54.605 53.050 -0.542 0.000 0.703 171 N CB -1.020 37.136 38.487 -0.552 0.000 1.005 171 N HN 1.835 nan 8.380 nan 0.000 0.550 172 G N -1.703 106.853 108.800 -0.407 0.000 2.189 172 G HA2 -0.336 3.644 3.960 0.032 0.000 0.267 172 G HA3 -0.336 3.644 3.960 0.032 0.000 0.267 172 G C -0.126 174.567 174.900 -0.344 0.000 0.975 172 G CA 0.700 45.584 45.100 -0.360 0.000 0.644 172 G HN 0.752 nan 8.290 nan 0.000 0.537 173 H N 0.054 119.057 119.070 -0.112 0.000 2.487 173 H HA 0.410 4.985 4.556 0.032 0.000 0.333 173 H C 0.312 175.605 175.328 -0.058 0.000 1.114 173 H CA -0.628 55.377 56.048 -0.071 0.000 1.310 173 H CB 1.217 30.944 29.762 -0.059 0.000 1.462 173 H HN 0.231 nan 8.280 nan 0.000 0.516 174 N N 2.172 120.938 118.700 0.109 0.000 2.402 174 N HA 0.066 4.825 4.740 0.032 0.000 0.252 174 N C -0.968 174.606 175.510 0.107 0.000 1.118 174 N CA -0.103 53.001 53.050 0.090 0.000 0.945 174 N CB 0.038 38.575 38.487 0.083 0.000 1.147 174 N HN 0.355 nan 8.380 nan 0.000 0.495 175 C N 2.736 122.108 119.300 0.121 0.000 2.364 175 C HA 0.408 4.887 4.460 0.032 0.000 0.356 175 C C 0.173 175.252 174.990 0.149 0.000 1.201 175 C CA -0.891 58.193 59.018 0.110 0.000 2.227 175 C CB 0.431 28.236 27.740 0.108 0.000 2.387 175 C HN 0.714 nan 8.230 nan 0.000 0.546 176 E N 1.030 121.298 120.200 0.112 0.000 2.134 176 E HA 0.618 4.987 4.350 0.032 0.000 0.278 176 E C -1.414 175.282 176.600 0.159 0.000 0.959 176 E CA -0.400 56.095 56.400 0.159 0.000 0.783 176 E CB 0.865 30.679 29.700 0.190 0.000 1.095 176 E HN 0.365 nan 8.360 nan 0.000 0.399 177 V N 4.122 124.145 119.914 0.181 0.000 2.588 177 V HA 0.593 4.732 4.120 0.032 0.000 0.304 177 V C -0.133 176.054 176.094 0.155 0.000 1.042 177 V CA -0.811 61.559 62.300 0.116 0.000 0.877 177 V CB 1.343 33.141 31.823 -0.042 0.000 0.996 177 V HN 0.853 nan 8.190 nan 0.000 0.425 178 R N 2.448 123.061 120.500 0.188 0.000 2.764 178 R HA 0.618 4.978 4.340 0.032 0.000 0.270 178 R C -1.157 175.222 176.300 0.131 0.000 1.014 178 R CA -1.195 54.985 56.100 0.134 0.000 0.904 178 R CB 1.817 32.179 30.300 0.103 0.000 1.236 178 R HN 0.416 nan 8.270 nan 0.000 0.466 179 K N 0.606 121.058 120.400 0.087 0.000 2.489 179 K HA 0.220 4.559 4.320 0.032 0.000 0.278 179 K C -0.350 176.330 176.600 0.132 0.000 1.000 179 K CA 0.352 56.695 56.287 0.093 0.000 1.012 179 K CB 0.865 33.398 32.500 0.056 0.000 0.903 179 K HN 0.627 nan 8.250 nan 0.000 0.485 180 A N 3.681 126.609 122.820 0.180 0.000 2.288 180 A HA 0.543 4.882 4.320 0.032 0.000 0.320 180 A C -1.067 176.579 177.584 0.103 0.000 1.217 180 A CA -0.641 51.528 52.037 0.219 0.000 0.840 180 A CB 0.597 19.848 19.000 0.420 0.000 1.179 180 A HN 0.563 nan 8.150 nan 0.000 0.504 181 L N 0.000 121.255 121.223 0.054 0.000 2.949 181 L HA 0.000 4.359 4.340 0.032 0.000 0.249 181 L CA 0.000 54.846 54.840 0.011 0.000 0.813 181 L CB 0.000 42.063 42.059 0.006 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502