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 1q67_1_A DATA FIRST_RESID 22 DATA SEQUENCE LNFNVIGRYD PKIKQLLFHT PHASLYKWDF KKDEWNKLEY QGVLAIYLRD DATA SEQUENCE VSXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXKDIYNYG LIILNRINPD NFSMGIVPNS VVNKRKVFNA DATA SEQUENCE EEDTLNPLEC MGVEVKDELV IIKNLKHEVY GIWIHTVSDR QNIYELIKYL DATA SEQUENCE LENEPKD 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.738 176.870 -0.219 0.000 1.165 22 L CA 0.000 54.708 54.840 -0.220 0.000 0.813 22 L CB 0.000 41.956 42.059 -0.171 0.000 0.961 23 N N -1.709 116.915 118.700 -0.127 0.000 2.446 23 N HA -0.027 4.713 4.740 0.000 0.000 0.205 23 N C 0.250 175.742 175.510 -0.030 0.000 1.393 23 N CA 0.080 53.081 53.050 -0.080 0.000 1.642 23 N CB -0.139 38.269 38.487 -0.131 0.000 1.081 23 N HN 0.302 nan 8.380 nan 0.000 0.692 24 F N 1.706 121.577 119.950 -0.133 0.000 2.065 24 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 24 F C 1.872 177.609 175.800 -0.105 0.000 1.112 24 F CA 2.005 59.933 58.000 -0.119 0.000 1.212 24 F CB -0.191 38.755 39.000 -0.091 0.000 0.975 24 F HN 0.119 nan 8.300 nan 0.000 0.476 25 N N 0.396 119.134 118.700 0.064 0.000 2.069 25 N HA -0.176 4.564 4.740 0.000 0.000 0.191 25 N C 2.084 177.524 175.510 -0.117 0.000 1.031 25 N CA 1.846 54.876 53.050 -0.033 0.000 0.852 25 N CB -0.941 37.564 38.487 0.029 0.000 1.018 25 N HN 0.242 nan 8.380 nan 0.000 0.423 26 V N 2.078 121.955 119.914 -0.061 0.000 2.282 26 V HA -0.209 3.911 4.120 0.000 0.000 0.249 26 V C 2.330 178.429 176.094 0.008 0.000 1.057 26 V CA 1.375 63.668 62.300 -0.011 0.000 1.032 26 V CB -0.465 31.384 31.823 0.044 0.000 0.645 26 V HN 0.236 nan 8.190 nan 0.000 0.447 27 I N 0.622 121.133 120.570 -0.098 0.000 2.315 27 I HA -0.148 4.022 4.170 0.000 0.000 0.248 27 I C 2.583 178.555 176.117 -0.242 0.000 1.117 27 I CA 1.533 62.742 61.300 -0.151 0.000 1.404 27 I CB -0.905 36.838 38.000 -0.429 0.000 1.071 27 I HN 0.419 nan 8.210 nan 0.000 0.419 28 G N 0.961 109.529 108.800 -0.388 0.000 2.462 28 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 28 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 28 G C 1.762 176.495 174.900 -0.279 0.000 1.121 28 G CA 0.465 45.335 45.100 -0.384 0.000 0.758 28 G HN 0.351 nan 8.290 nan 0.000 0.559 29 R N -0.869 119.434 120.500 -0.327 0.000 2.096 29 R HA -0.073 4.267 4.340 0.000 0.000 0.235 29 R C 2.171 178.144 176.300 -0.547 0.000 1.127 29 R CA 1.527 57.334 56.100 -0.488 0.000 0.968 29 R CB -0.393 29.457 30.300 -0.750 0.000 0.861 29 R HN 0.562 nan 8.270 nan 0.000 0.440 30 Y N -0.598 119.633 120.300 -0.116 0.000 2.436 30 Y HA 0.120 4.670 4.550 0.000 0.000 0.288 30 Y C 0.608 176.452 175.900 -0.092 0.000 1.112 30 Y CA -0.067 57.979 58.100 -0.090 0.000 1.220 30 Y CB 0.422 38.834 38.460 -0.081 0.000 1.073 30 Y HN -0.111 nan 8.280 nan 0.000 0.552 31 D N -0.127 120.269 120.400 -0.006 0.000 2.408 31 D HA 0.245 4.885 4.640 0.000 0.000 0.261 31 D C -2.360 173.882 176.300 -0.096 0.000 1.190 31 D CA -2.513 51.473 54.000 -0.023 0.000 0.910 31 D CB 1.450 42.267 40.800 0.030 0.000 1.097 31 D HN -0.077 nan 8.370 nan 0.000 0.522 32 P HA -0.081 nan 4.420 nan 0.000 0.221 32 P C 0.640 177.908 177.300 -0.054 0.000 1.145 32 P CA 0.974 64.027 63.100 -0.079 0.000 0.795 32 P CB 0.336 32.007 31.700 -0.049 0.000 0.775 33 K N -0.989 119.403 120.400 -0.013 0.000 2.444 33 K HA 0.119 4.439 4.320 0.000 0.000 0.193 33 K C 0.949 177.581 176.600 0.054 0.000 1.024 33 K CA -0.354 55.950 56.287 0.027 0.000 1.077 33 K CB -0.165 32.367 32.500 0.052 0.000 0.833 33 K HN 0.222 nan 8.250 nan 0.000 0.517 34 I N 1.726 122.286 120.570 -0.017 0.000 2.775 34 I HA -0.189 3.981 4.170 0.000 0.000 0.290 34 I C 1.057 177.222 176.117 0.081 0.000 1.203 34 I CA 0.815 62.109 61.300 -0.011 0.000 1.433 34 I CB 0.642 38.348 38.000 -0.491 0.000 1.354 34 I HN 0.078 nan 8.210 nan 0.000 0.579 35 K N 5.185 125.737 120.400 0.253 0.000 2.403 35 K HA 0.207 4.527 4.320 0.000 0.000 0.199 35 K C 0.077 176.930 176.600 0.422 0.000 1.199 35 K CA -0.068 56.404 56.287 0.308 0.000 0.924 35 K CB 0.430 33.036 32.500 0.177 0.000 1.137 35 K HN 0.758 nan 8.250 nan 0.000 0.510 36 Q N 1.242 121.296 119.800 0.422 0.000 2.313 36 Q HA 0.227 4.567 4.340 0.000 0.000 0.260 36 Q C -2.027 174.205 176.000 0.387 0.000 0.972 36 Q CA -0.685 55.328 55.803 0.351 0.000 0.886 36 Q CB 1.617 30.473 28.738 0.197 0.000 1.373 36 Q HN 0.147 nan 8.270 nan 0.000 0.416 37 L N 5.137 126.581 121.223 0.369 0.000 2.360 37 L HA 0.257 4.597 4.340 0.000 0.000 0.276 37 L C -0.439 176.584 176.870 0.254 0.000 1.121 37 L CA 0.569 55.599 54.840 0.317 0.000 0.845 37 L CB 0.629 42.825 42.059 0.229 0.000 1.143 37 L HN 0.937 nan 8.230 nan 0.000 0.452 38 L N 5.196 126.595 121.223 0.294 0.000 2.425 38 L HA 0.326 4.666 4.340 0.000 0.000 0.215 38 L C -0.125 176.942 176.870 0.329 0.000 1.065 38 L CA 0.074 55.069 54.840 0.257 0.000 0.842 38 L CB 0.061 42.256 42.059 0.227 0.000 1.033 38 L HN 0.593 nan 8.230 nan 0.000 0.474 39 F N 0.833 120.886 119.950 0.171 0.000 2.688 39 F HA 0.450 4.977 4.527 0.000 0.000 0.308 39 F C -1.436 174.513 175.800 0.249 0.000 1.117 39 F CA -0.849 57.254 58.000 0.171 0.000 0.976 39 F CB 1.388 40.434 39.000 0.077 0.000 1.291 39 F HN 0.003 nan 8.300 nan 0.000 0.439 40 H N 1.821 120.313 119.070 -0.963 0.000 3.046 40 H HA 0.562 5.118 4.556 0.000 0.000 0.363 40 H C -2.089 172.723 175.328 -0.860 0.000 1.203 40 H CA -0.815 54.846 56.048 -0.645 0.000 1.169 40 H CB 1.652 31.263 29.762 -0.252 0.000 1.851 40 H HN 0.714 nan 8.280 nan 0.000 0.546 41 T N 2.398 116.630 114.554 -0.536 0.000 2.912 41 T HA 0.340 4.690 4.350 0.000 0.000 0.299 41 T C -2.098 172.457 174.700 -0.243 0.000 1.052 41 T CA -1.726 60.124 62.100 -0.417 0.000 0.996 41 T CB 1.596 70.372 68.868 -0.152 0.000 1.070 41 T HN 0.403 nan 8.240 nan 0.000 0.465 42 P HA 0.019 nan 4.420 nan 0.000 0.217 42 P C -0.213 176.699 177.300 -0.647 0.000 1.150 42 P CA 1.073 63.867 63.100 -0.509 0.000 0.832 42 P CB 0.134 31.420 31.700 -0.690 0.000 0.787 43 H N -1.026 118.067 119.070 0.038 0.000 2.906 43 H HA 0.687 5.243 4.556 -0.000 0.000 0.324 43 H C -0.690 174.702 175.328 0.106 0.000 0.973 43 H CA -1.048 55.053 56.048 0.088 0.000 1.321 43 H CB 1.697 31.529 29.762 0.116 0.000 1.535 43 H HN -0.042 nan 8.280 nan 0.000 0.518 44 A N 2.246 125.200 122.820 0.222 0.000 2.455 44 A HA 0.554 4.874 4.320 0.000 0.000 0.300 44 A C -0.676 177.048 177.584 0.233 0.000 1.040 44 A CA -0.721 51.435 52.037 0.198 0.000 0.697 44 A CB 2.084 21.162 19.000 0.130 0.000 1.265 44 A HN 0.491 nan 8.150 nan 0.000 0.407 45 S N 1.130 117.012 115.700 0.303 0.000 2.473 45 S HA 0.646 5.116 4.470 0.000 0.000 0.307 45 S C -1.063 173.618 174.600 0.136 0.000 1.094 45 S CA -0.451 57.874 58.200 0.208 0.000 1.070 45 S CB 0.764 64.124 63.200 0.266 0.000 1.019 45 S HN 1.013 nan 8.310 nan 0.000 0.480 46 L N 5.510 126.709 121.223 -0.040 0.000 2.307 46 L HA 0.670 5.010 4.340 0.000 0.000 0.282 46 L C -1.637 175.097 176.870 -0.228 0.000 1.051 46 L CA -0.061 54.736 54.840 -0.072 0.000 0.804 46 L CB 0.677 42.631 42.059 -0.176 0.000 1.197 46 L HN 0.744 nan 8.230 nan 0.000 0.431 47 Y N 3.114 123.433 120.300 0.032 0.000 2.605 47 Y HA 0.606 5.156 4.550 0.000 0.000 0.343 47 Y C -0.458 175.620 175.900 0.297 0.000 1.036 47 Y CA -0.882 57.283 58.100 0.109 0.000 1.065 47 Y CB 1.833 40.261 38.460 -0.054 0.000 1.288 47 Y HN 0.447 nan 8.280 nan 0.000 0.481 48 K N 1.501 122.237 120.400 0.559 0.000 2.427 48 K HA 0.193 4.513 4.320 0.000 0.000 0.252 48 K C -1.573 175.297 176.600 0.451 0.000 0.931 48 K CA -0.680 55.851 56.287 0.407 0.000 0.793 48 K CB 1.605 34.180 32.500 0.125 0.000 1.211 48 K HN 0.808 nan 8.250 nan 0.000 0.426 49 W N 5.012 126.296 121.300 -0.027 0.000 2.266 49 W HA 0.122 4.782 4.660 0.000 0.000 0.317 49 W C -0.685 175.565 176.519 -0.449 0.000 1.310 49 W CA 0.158 57.142 57.345 -0.601 0.000 1.207 49 W CB 1.030 29.813 29.460 -1.129 0.000 1.199 49 W HN 0.604 nan 8.180 nan 0.000 0.544 50 D N 5.420 125.142 120.400 -1.131 0.000 2.392 50 D HA 0.118 4.758 4.640 0.000 0.000 0.228 50 D C 0.489 176.174 176.300 -1.025 0.000 1.074 50 D CA -0.443 53.111 54.000 -0.744 0.000 0.838 50 D CB 0.506 40.996 40.800 -0.516 0.000 1.067 50 D HN 0.283 nan 8.370 nan 0.000 0.511 51 F N 2.548 122.256 119.950 -0.404 0.000 2.325 51 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 51 F C 2.239 177.943 175.800 -0.160 0.000 1.090 51 F CA 0.650 58.549 58.000 -0.168 0.000 1.392 51 F CB 0.211 39.228 39.000 0.029 0.000 1.053 51 F HN 0.258 nan 8.300 nan 0.000 0.521 52 K N 0.144 120.533 120.400 -0.017 0.000 1.980 52 K HA -0.082 4.238 4.320 0.000 0.000 0.208 52 K C 1.885 178.420 176.600 -0.108 0.000 1.043 52 K CA 0.929 57.194 56.287 -0.037 0.000 0.938 52 K CB -0.168 32.310 32.500 -0.036 0.000 0.724 52 K HN -0.082 nan 8.250 nan 0.000 0.438 53 K N 1.056 121.340 120.400 -0.193 0.000 2.439 53 K HA -0.079 4.241 4.320 0.000 0.000 0.197 53 K C -0.326 176.089 176.600 -0.308 0.000 1.041 53 K CA 0.607 56.767 56.287 -0.212 0.000 0.970 53 K CB -0.303 32.069 32.500 -0.213 0.000 0.773 53 K HN 0.225 nan 8.250 nan 0.000 0.479 54 D N 1.034 121.148 120.400 -0.478 0.000 2.705 54 D HA -0.173 4.467 4.640 0.000 0.000 0.240 54 D C -0.582 175.158 176.300 -0.934 0.000 1.137 54 D CA 0.934 54.581 54.000 -0.589 0.000 0.677 54 D CB -0.521 40.211 40.800 -0.113 0.000 1.049 54 D HN 0.389 nan 8.370 nan 0.000 0.427 55 E N -0.962 118.368 120.200 -1.449 0.000 2.445 55 E HA 0.477 4.827 4.350 0.000 0.000 0.279 55 E C -1.013 174.999 176.600 -0.981 0.000 1.018 55 E CA -0.950 54.854 56.400 -0.993 0.000 0.816 55 E CB 0.858 30.334 29.700 -0.374 0.000 1.356 55 E HN 0.158 nan 8.360 nan 0.000 0.462 56 W N 1.815 122.991 121.300 -0.207 0.000 2.331 56 W HA 0.360 5.020 4.660 -0.000 0.000 0.306 56 W C 0.005 176.561 176.519 0.061 0.000 1.162 56 W CA -0.599 56.771 57.345 0.041 0.000 1.232 56 W CB 0.780 30.317 29.460 0.128 0.000 1.235 56 W HN 0.201 nan 8.180 nan 0.000 0.479 57 N N 3.515 122.426 118.700 0.351 0.000 2.438 57 N HA 0.123 4.863 4.740 0.000 0.000 0.282 57 N C -0.360 175.332 175.510 0.303 0.000 1.037 57 N CA -0.676 52.512 53.050 0.231 0.000 0.942 57 N CB 1.531 40.078 38.487 0.099 0.000 1.136 57 N HN 0.190 nan 8.380 nan 0.000 0.481 58 K N 2.729 123.239 120.400 0.184 0.000 2.339 58 K HA 0.271 4.591 4.320 0.000 0.000 0.286 58 K C -0.574 175.953 176.600 -0.122 0.000 1.050 58 K CA -0.013 56.196 56.287 -0.129 0.000 0.956 58 K CB 0.190 32.597 32.500 -0.155 0.000 0.990 58 K HN 0.442 nan 8.250 nan 0.000 0.475 59 L N 3.677 124.795 121.223 -0.175 0.000 2.387 59 L HA 0.313 4.653 4.340 0.000 0.000 0.266 59 L C 0.945 177.719 176.870 -0.159 0.000 1.059 59 L CA -0.644 54.159 54.840 -0.062 0.000 0.801 59 L CB 1.246 43.359 42.059 0.090 0.000 1.223 59 L HN 0.740 nan 8.230 nan 0.000 0.456 60 E N 0.517 120.562 120.200 -0.259 0.000 2.482 60 E HA -0.057 4.293 4.350 0.000 0.000 0.200 60 E C -1.200 175.063 176.600 -0.562 0.000 1.147 60 E CA 0.444 56.591 56.400 -0.423 0.000 0.912 60 E CB -0.158 29.246 29.700 -0.494 0.000 0.938 60 E HN 0.284 nan 8.360 nan 0.000 0.519 61 Y N 0.450 120.700 120.300 -0.083 0.000 2.341 61 Y HA 0.366 4.916 4.550 0.000 0.000 0.338 61 Y C -0.174 175.690 175.900 -0.059 0.000 0.965 61 Y CA -1.141 56.928 58.100 -0.053 0.000 1.108 61 Y CB 1.409 39.845 38.460 -0.039 0.000 1.180 61 Y HN -0.130 nan 8.280 nan 0.000 0.458 62 Q N 1.475 121.347 119.800 0.121 0.000 2.320 62 Q HA 0.792 5.132 4.340 0.000 0.000 0.272 62 Q C -0.215 175.861 176.000 0.126 0.000 1.023 62 Q CA -0.606 55.262 55.803 0.108 0.000 0.855 62 Q CB 2.548 31.326 28.738 0.066 0.000 1.367 62 Q HN 0.897 nan 8.270 nan 0.000 0.406 63 G N -0.643 108.245 108.800 0.147 0.000 2.439 63 G HA2 0.190 4.150 3.960 0.000 0.000 0.186 63 G HA3 0.190 4.150 3.960 0.000 0.000 0.186 63 G C -1.508 173.447 174.900 0.090 0.000 1.260 63 G CA -0.389 44.789 45.100 0.131 0.000 1.020 63 G HN 0.520 nan 8.290 nan 0.000 0.470 64 V N 1.113 121.057 119.914 0.050 0.000 2.572 64 V HA 0.496 4.616 4.120 0.000 0.000 0.291 64 V C 0.167 176.298 176.094 0.061 0.000 1.039 64 V CA 0.064 62.378 62.300 0.023 0.000 1.055 64 V CB 1.071 32.906 31.823 0.020 0.000 0.969 64 V HN 0.849 nan 8.190 nan 0.000 0.482 65 L N 5.689 126.954 121.223 0.070 0.000 2.325 65 L HA 0.884 5.224 4.340 0.000 0.000 0.281 65 L C -0.087 176.881 176.870 0.163 0.000 1.004 65 L CA -0.075 54.841 54.840 0.127 0.000 0.823 65 L CB 1.215 43.365 42.059 0.152 0.000 1.236 65 L HN 0.741 nan 8.230 nan 0.000 0.415 66 A N 5.821 128.766 122.820 0.209 0.000 2.435 66 A HA 0.857 5.177 4.320 0.000 0.000 0.304 66 A C -1.177 176.622 177.584 0.359 0.000 1.064 66 A CA -0.518 51.687 52.037 0.279 0.000 0.727 66 A CB 1.158 20.290 19.000 0.219 0.000 1.284 66 A HN 0.673 nan 8.150 nan 0.000 0.415 67 I N 2.000 122.809 120.570 0.399 0.000 2.465 67 I HA 0.560 4.730 4.170 0.000 0.000 0.291 67 I C -1.086 175.242 176.117 0.352 0.000 1.014 67 I CA -0.637 60.826 61.300 0.272 0.000 1.093 67 I CB 1.792 39.911 38.000 0.199 0.000 1.267 67 I HN 0.811 nan 8.210 nan 0.000 0.431 68 Y N 4.452 124.865 120.300 0.189 0.000 2.597 68 Y HA 0.674 5.224 4.550 0.000 0.000 0.340 68 Y C -1.381 174.684 175.900 0.275 0.000 1.097 68 Y CA -1.550 56.675 58.100 0.209 0.000 1.037 68 Y CB 1.035 39.580 38.460 0.142 0.000 1.305 68 Y HN 0.382 nan 8.280 nan 0.000 0.463 69 L N 3.336 124.808 121.223 0.415 0.000 2.349 69 L HA 0.542 4.882 4.340 0.000 0.000 0.275 69 L C -0.571 176.428 176.870 0.213 0.000 1.115 69 L CA -0.261 54.746 54.840 0.277 0.000 0.820 69 L CB 0.594 42.813 42.059 0.266 0.000 1.135 69 L HN 0.794 nan 8.230 nan 0.000 0.445 70 R N 3.033 123.543 120.500 0.016 0.000 2.664 70 R HA 0.328 4.668 4.340 0.000 0.000 0.286 70 R C -1.016 175.284 176.300 0.001 0.000 0.967 70 R CA -0.910 55.232 56.100 0.070 0.000 0.933 70 R CB 1.272 31.599 30.300 0.044 0.000 1.146 70 R HN 0.588 nan 8.270 nan 0.000 0.468 71 D N 2.605 123.029 120.400 0.039 0.000 2.339 71 D HA 0.055 4.695 4.640 0.000 0.000 0.241 71 D C -0.575 175.725 176.300 -0.000 0.000 1.183 71 D CA 0.180 54.190 54.000 0.016 0.000 0.859 71 D CB 1.553 42.375 40.800 0.036 0.000 1.067 71 D HN 0.238 nan 8.370 nan 0.000 0.484 72 V N 3.708 123.606 119.914 -0.027 0.000 2.915 72 V HA 0.093 4.213 4.120 0.000 0.000 0.364 72 V C 0.426 176.502 176.094 -0.030 0.000 1.354 72 V CA -0.243 62.040 62.300 -0.028 0.000 1.213 72 V CB -0.046 31.747 31.823 -0.050 0.000 1.268 72 V HN 0.529 nan 8.190 nan 0.000 0.557 136 D N 5.319 125.689 120.400 -0.051 0.000 2.412 136 D HA 0.028 4.668 4.640 0.000 0.000 0.257 136 D C 1.237 177.457 176.300 -0.133 0.000 1.217 136 D CA -0.008 53.953 54.000 -0.064 0.000 0.897 136 D CB 0.635 41.434 40.800 -0.002 0.000 1.132 136 D HN 0.593 nan 8.370 nan 0.000 0.493 137 I N 1.350 121.748 120.570 -0.286 0.000 3.728 137 I HA 0.065 4.235 4.170 0.000 0.000 0.307 137 I C 0.121 176.039 176.117 -0.331 0.000 1.276 137 I CA -0.309 60.795 61.300 -0.327 0.000 1.285 137 I CB -0.239 37.522 38.000 -0.398 0.000 1.038 137 I HN 0.131 nan 8.210 nan 0.000 0.445 138 Y N 3.364 123.637 120.300 -0.044 0.000 2.568 138 Y HA 0.264 4.814 4.550 0.000 0.000 0.338 138 Y C 1.310 177.136 175.900 -0.123 0.000 1.245 138 Y CA -0.441 57.623 58.100 -0.060 0.000 1.667 138 Y CB -0.587 37.842 38.460 -0.052 0.000 1.568 138 Y HN 0.159 nan 8.280 nan 0.000 0.471 139 N N 1.541 120.195 118.700 -0.076 0.000 2.223 139 N HA -0.169 4.571 4.740 0.000 0.000 0.185 139 N C -0.520 174.619 175.510 -0.618 0.000 1.016 139 N CA 1.304 54.125 53.050 -0.382 0.000 0.863 139 N CB 0.114 38.281 38.487 -0.533 0.000 0.983 139 N HN 0.442 nan 8.380 nan 0.000 0.429 140 Y N -0.983 119.311 120.300 -0.009 0.000 2.570 140 Y HA 0.616 5.166 4.550 0.000 0.000 0.345 140 Y C 0.631 176.370 175.900 -0.268 0.000 1.014 140 Y CA -1.134 56.889 58.100 -0.127 0.000 1.063 140 Y CB 2.049 40.457 38.460 -0.087 0.000 1.272 140 Y HN -0.211 nan 8.280 nan 0.000 0.477 141 G N 0.990 109.502 108.800 -0.479 0.000 2.612 141 G HA2 0.645 4.605 3.960 0.000 0.000 0.298 141 G HA3 0.645 4.605 3.960 0.000 0.000 0.298 141 G C -2.384 172.136 174.900 -0.632 0.000 1.336 141 G CA -0.841 43.833 45.100 -0.710 0.000 0.953 141 G HN 0.668 nan 8.290 nan 0.000 0.482 142 L N 1.409 122.467 121.223 -0.276 0.000 2.385 142 L HA 0.890 5.230 4.340 0.000 0.000 0.273 142 L C -1.293 175.595 176.870 0.030 0.000 0.990 142 L CA -1.016 53.794 54.840 -0.049 0.000 0.821 142 L CB 1.784 43.833 42.059 -0.016 0.000 1.279 142 L HN 0.570 nan 8.230 nan 0.000 0.412 143 I N 4.932 125.595 120.570 0.155 0.000 2.722 143 I HA 0.503 4.673 4.170 0.000 0.000 0.295 143 I C -1.510 174.670 176.117 0.105 0.000 1.161 143 I CA -0.612 60.747 61.300 0.099 0.000 1.032 143 I CB 2.193 40.274 38.000 0.134 0.000 1.244 143 I HN 0.605 nan 8.210 nan 0.000 0.421 144 I N 7.745 128.366 120.570 0.085 0.000 2.418 144 I HA 0.348 4.518 4.170 0.000 0.000 0.287 144 I C -1.171 174.981 176.117 0.058 0.000 1.008 144 I CA -0.633 60.727 61.300 0.101 0.000 1.104 144 I CB 1.756 39.841 38.000 0.141 0.000 1.264 144 I HN 0.356 nan 8.210 nan 0.000 0.438 145 L N 6.534 127.779 121.223 0.037 0.000 2.280 145 L HA 0.400 4.740 4.340 0.000 0.000 0.287 145 L C -0.014 176.885 176.870 0.049 0.000 1.023 145 L CA -0.634 54.202 54.840 -0.007 0.000 0.819 145 L CB 0.635 42.663 42.059 -0.052 0.000 1.212 145 L HN 0.480 nan 8.230 nan 0.000 0.420 146 N N 2.105 120.851 118.700 0.076 0.000 2.407 146 N HA 0.072 4.812 4.740 0.000 0.000 0.250 146 N C 0.948 176.491 175.510 0.055 0.000 1.236 146 N CA 0.200 53.295 53.050 0.076 0.000 0.879 146 N CB 1.050 39.575 38.487 0.064 0.000 1.088 146 N HN 0.470 nan 8.380 nan 0.000 0.450 147 R N 1.129 121.667 120.500 0.064 0.000 2.140 147 R HA 0.144 4.484 4.340 0.000 0.000 0.213 147 R C 1.632 177.960 176.300 0.047 0.000 1.059 147 R CA 0.567 56.704 56.100 0.062 0.000 1.000 147 R CB 0.039 30.393 30.300 0.090 0.000 0.910 147 R HN 0.654 nan 8.270 nan 0.000 0.455 148 I N 0.151 120.743 120.570 0.037 0.000 3.968 148 I HA 0.121 4.291 4.170 0.000 0.000 0.328 148 I C -0.635 175.492 176.117 0.015 0.000 1.290 148 I CA -0.170 61.144 61.300 0.023 0.000 1.163 148 I CB 0.207 38.217 38.000 0.015 0.000 1.024 148 I HN 0.034 nan 8.210 nan 0.000 0.413 149 N N -0.668 118.042 118.700 0.016 0.000 2.853 149 N HA 0.497 5.237 4.740 0.000 0.000 0.258 149 N C -2.632 172.893 175.510 0.024 0.000 1.444 149 N CA -1.560 51.497 53.050 0.013 0.000 0.837 149 N CB 0.581 39.064 38.487 -0.006 0.000 1.489 149 N HN -0.331 nan 8.380 nan 0.000 0.529 150 P HA 0.143 nan 4.420 nan 0.000 0.245 150 P C -0.996 176.326 177.300 0.036 0.000 1.212 150 P CA 0.417 63.543 63.100 0.044 0.000 0.774 150 P CB -0.046 31.690 31.700 0.060 0.000 0.999 151 D N 0.992 121.420 120.400 0.046 0.000 2.488 151 D HA 0.066 4.706 4.640 0.000 0.000 0.238 151 D C 0.303 176.711 176.300 0.180 0.000 1.138 151 D CA 0.868 54.939 54.000 0.118 0.000 0.873 151 D CB 0.022 40.844 40.800 0.036 0.000 1.183 151 D HN 0.063 nan 8.370 nan 0.000 0.458 152 N N 1.241 120.057 118.700 0.194 0.000 2.225 152 N HA 0.383 5.123 4.740 0.000 0.000 0.298 152 N C -1.320 174.133 175.510 -0.096 0.000 1.076 152 N CA -0.583 52.471 53.050 0.006 0.000 0.792 152 N CB 1.883 40.186 38.487 -0.308 0.000 1.498 152 N HN 0.258 nan 8.380 nan 0.000 0.474 153 F N 0.820 120.487 119.950 -0.471 0.000 2.482 153 F HA 0.508 5.035 4.527 -0.000 0.000 0.331 153 F C -0.314 175.254 175.800 -0.385 0.000 1.115 153 F CA -0.388 57.151 58.000 -0.767 0.000 0.955 153 F CB 1.441 39.777 39.000 -1.107 0.000 1.136 153 F HN 0.212 nan 8.300 nan 0.000 0.452 154 S N 7.344 122.391 115.700 -1.087 0.000 2.500 154 S HA 0.715 5.185 4.470 0.000 0.000 0.301 154 S C -1.037 173.012 174.600 -0.918 0.000 1.092 154 S CA -0.726 57.041 58.200 -0.721 0.000 1.030 154 S CB 1.039 63.998 63.200 -0.401 0.000 1.031 154 S HN 0.818 nan 8.310 nan 0.000 0.483 155 M N 3.970 123.226 119.600 -0.574 0.000 2.267 155 M HA 0.555 5.035 4.480 0.000 0.000 0.289 155 M C -0.157 175.912 176.300 -0.386 0.000 1.043 155 M CA -0.509 54.508 55.300 -0.471 0.000 0.928 155 M CB 1.454 33.882 32.600 -0.287 0.000 1.613 155 M HN 0.767 nan 8.290 nan 0.000 0.450 156 G N 4.794 113.258 108.800 -0.560 0.000 2.444 156 G HA2 0.593 4.553 3.960 0.000 0.000 0.268 156 G HA3 0.593 4.553 3.960 0.000 0.000 0.268 156 G C -0.841 173.992 174.900 -0.111 0.000 1.203 156 G CA -0.555 44.159 45.100 -0.643 0.000 0.835 156 G HN 0.753 nan 8.290 nan 0.000 0.543 157 I N 1.812 122.441 120.570 0.099 0.000 2.382 157 I HA 0.202 4.372 4.170 0.000 0.000 0.285 157 I C -0.550 175.733 176.117 0.277 0.000 1.007 157 I CA -0.721 60.681 61.300 0.169 0.000 1.142 157 I CB 2.037 40.103 38.000 0.110 0.000 1.289 157 I HN 0.034 nan 8.210 nan 0.000 0.453 158 V N 8.100 128.153 119.914 0.231 0.000 2.370 158 V HA 0.341 4.461 4.120 0.000 0.000 0.283 158 V C -2.213 173.940 176.094 0.098 0.000 1.023 158 V CA -1.979 60.407 62.300 0.144 0.000 0.857 158 V CB 1.239 33.097 31.823 0.058 0.000 0.985 158 V HN 0.534 nan 8.190 nan 0.000 0.443 159 P HA 0.170 nan 4.420 nan 0.000 0.269 159 P C 0.540 177.851 177.300 0.018 0.000 1.209 159 P CA -0.100 63.031 63.100 0.051 0.000 0.776 159 P CB 0.580 32.321 31.700 0.068 0.000 0.876 160 N N 0.843 119.542 118.700 -0.001 0.000 2.149 160 N HA -0.157 4.583 4.740 0.000 0.000 0.188 160 N C 1.729 177.242 175.510 0.005 0.000 1.019 160 N CA 1.859 54.910 53.050 0.001 0.000 0.857 160 N CB -0.927 37.555 38.487 -0.009 0.000 0.997 160 N HN 0.502 nan 8.380 nan 0.000 0.426 161 S N 0.304 116.003 115.700 -0.002 0.000 2.370 161 S HA -0.099 4.371 4.470 0.000 0.000 0.226 161 S C 2.161 176.768 174.600 0.012 0.000 1.033 161 S CA 1.296 59.499 58.200 0.006 0.000 1.011 161 S CB -0.812 62.384 63.200 -0.006 0.000 0.852 161 S HN 0.071 nan 8.310 nan 0.000 0.457 162 V N 1.588 121.503 119.914 0.002 0.000 2.358 162 V HA -0.103 4.017 4.120 0.000 0.000 0.246 162 V C 2.700 178.794 176.094 0.000 0.000 1.047 162 V CA 1.552 63.847 62.300 -0.008 0.000 1.035 162 V CB -0.779 31.027 31.823 -0.028 0.000 0.658 162 V HN 0.466 nan 8.190 nan 0.000 0.452 163 V N 0.688 120.605 119.914 0.004 0.000 2.295 163 V HA -0.227 3.893 4.120 0.000 0.000 0.246 163 V C 2.333 178.443 176.094 0.026 0.000 1.049 163 V CA 2.113 64.419 62.300 0.010 0.000 1.024 163 V CB -0.842 30.991 31.823 0.015 0.000 0.648 163 V HN 0.560 nan 8.190 nan 0.000 0.447 164 N N 0.224 118.944 118.700 0.033 0.000 2.166 164 N HA -0.182 4.558 4.740 0.000 0.000 0.186 164 N C 1.835 177.396 175.510 0.085 0.000 1.019 164 N CA 1.425 54.502 53.050 0.044 0.000 0.856 164 N CB -0.305 38.206 38.487 0.039 0.000 0.993 164 N HN 0.515 nan 8.380 nan 0.000 0.426 165 K N 1.306 121.774 120.400 0.114 0.000 2.057 165 K HA -0.062 4.258 4.320 0.000 0.000 0.207 165 K C 2.141 178.876 176.600 0.226 0.000 1.049 165 K CA 0.860 57.282 56.287 0.225 0.000 0.931 165 K CB 0.107 32.673 32.500 0.110 0.000 0.714 165 K HN 0.028 nan 8.250 nan 0.000 0.440 166 R N 0.900 121.463 120.500 0.105 0.000 2.081 166 R HA -0.141 4.199 4.340 0.000 0.000 0.235 166 R C 1.774 178.113 176.300 0.065 0.000 1.131 166 R CA 1.836 57.981 56.100 0.075 0.000 0.960 166 R CB -0.027 30.287 30.300 0.024 0.000 0.856 166 R HN 0.102 nan 8.270 nan 0.000 0.436 167 K N -0.272 120.154 120.400 0.043 0.000 2.147 167 K HA -0.072 4.248 4.320 0.000 0.000 0.205 167 K C 1.958 178.542 176.600 -0.027 0.000 1.049 167 K CA 1.380 57.673 56.287 0.010 0.000 0.936 167 K CB 0.132 32.635 32.500 0.004 0.000 0.722 167 K HN 0.060 nan 8.250 nan 0.000 0.446 168 V N -0.081 119.807 119.914 -0.042 0.000 2.426 168 V HA -0.093 4.027 4.120 0.000 0.000 0.242 168 V C 1.301 177.176 176.094 -0.364 0.000 1.036 168 V CA 1.394 63.545 62.300 -0.249 0.000 1.044 168 V CB -0.208 31.371 31.823 -0.406 0.000 0.688 168 V HN 0.151 nan 8.190 nan 0.000 0.462 169 F N -0.350 119.593 119.950 -0.011 0.000 2.693 169 F HA 0.366 4.893 4.527 0.000 0.000 0.303 169 F C 1.210 177.003 175.800 -0.012 0.000 1.097 169 F CA 0.142 58.136 58.000 -0.011 0.000 1.330 169 F CB 0.147 39.139 39.000 -0.012 0.000 1.067 169 F HN 0.112 nan 8.300 nan 0.000 0.565 170 N N -0.189 118.580 118.700 0.114 0.000 2.545 170 N HA 0.220 4.960 4.740 0.000 0.000 0.283 170 N C 1.287 176.814 175.510 0.027 0.000 1.596 170 N CA 0.379 53.469 53.050 0.067 0.000 0.862 170 N CB 0.720 39.245 38.487 0.064 0.000 1.422 170 N HN 0.089 nan 8.380 nan 0.000 0.489 171 A N 0.561 123.384 122.820 0.005 0.000 1.997 171 A HA -0.211 4.109 4.320 0.000 0.000 0.221 171 A C 2.005 179.588 177.584 -0.002 0.000 1.172 171 A CA 1.416 53.447 52.037 -0.009 0.000 0.645 171 A CB -0.171 18.811 19.000 -0.029 0.000 0.813 171 A HN 0.454 nan 8.150 nan 0.000 0.454 172 E N -0.406 119.796 120.200 0.003 0.000 2.001 172 E HA -0.226 4.124 4.350 0.000 0.000 0.195 172 E C 2.020 178.624 176.600 0.006 0.000 1.002 172 E CA 1.499 57.901 56.400 0.004 0.000 0.819 172 E CB -0.199 29.505 29.700 0.007 0.000 0.769 172 E HN 0.757 nan 8.360 nan 0.000 0.454 173 E N 0.377 120.582 120.200 0.008 0.000 2.114 173 E HA -0.253 4.097 4.350 0.000 0.000 0.199 173 E C 1.874 178.479 176.600 0.007 0.000 1.008 173 E CA 1.555 57.960 56.400 0.008 0.000 0.810 173 E CB -0.144 29.561 29.700 0.007 0.000 0.739 173 E HN 0.272 nan 8.360 nan 0.000 0.456 174 D N -0.318 120.087 120.400 0.008 0.000 2.097 174 D HA -0.120 4.520 4.640 0.000 0.000 0.195 174 D C 1.821 178.126 176.300 0.007 0.000 0.989 174 D CA 1.639 55.644 54.000 0.008 0.000 0.827 174 D CB 0.039 40.843 40.800 0.007 0.000 0.966 174 D HN -0.016 nan 8.370 nan 0.000 0.456 175 T N 0.732 115.289 114.554 0.004 0.000 2.699 175 T HA -0.157 4.193 4.350 0.000 0.000 0.268 175 T C 1.724 176.427 174.700 0.005 0.000 1.036 175 T CA 0.541 62.642 62.100 0.002 0.000 1.147 175 T CB -0.159 68.708 68.868 -0.001 0.000 0.862 175 T HN 0.109 nan 8.240 nan 0.000 0.446 176 L N 0.993 122.220 121.223 0.006 0.000 1.988 176 L HA 0.088 4.428 4.340 0.000 0.000 0.207 176 L C 1.312 178.189 176.870 0.012 0.000 1.071 176 L CA 1.607 56.452 54.840 0.008 0.000 0.744 176 L CB -0.867 41.198 42.059 0.009 0.000 0.893 176 L HN 0.332 nan 8.230 nan 0.000 0.433 177 N N 0.075 118.783 118.700 0.014 0.000 2.976 177 N HA 0.194 4.934 4.740 0.000 0.000 0.255 177 N C -2.491 173.032 175.510 0.021 0.000 1.312 177 N CA -1.620 51.442 53.050 0.020 0.000 0.897 177 N CB 1.064 39.564 38.487 0.021 0.000 1.184 177 N HN -0.039 nan 8.380 nan 0.000 0.497 178 P HA -0.032 nan 4.420 nan 0.000 0.260 178 P C -0.848 176.473 177.300 0.035 0.000 1.172 178 P CA 0.631 63.744 63.100 0.023 0.000 0.760 178 P CB 0.595 32.307 31.700 0.019 0.000 0.773 179 L N 3.499 124.742 121.223 0.033 0.000 2.362 179 L HA 0.485 4.825 4.340 0.000 0.000 0.271 179 L C 0.531 177.428 176.870 0.046 0.000 1.002 179 L CA -0.651 54.216 54.840 0.043 0.000 0.818 179 L CB 2.212 44.288 42.059 0.029 0.000 1.298 179 L HN 0.296 nan 8.230 nan 0.000 0.420 180 E N 0.512 120.749 120.200 0.062 0.000 2.299 180 E HA 0.375 4.725 4.350 0.000 0.000 0.265 180 E C -1.272 175.361 176.600 0.055 0.000 0.911 180 E CA -0.840 55.597 56.400 0.062 0.000 0.789 180 E CB 2.344 32.099 29.700 0.091 0.000 1.246 180 E HN 0.463 nan 8.360 nan 0.000 0.427 181 C N 2.390 121.716 119.300 0.043 0.000 2.653 181 C HA 0.106 4.566 4.460 0.000 0.000 0.421 181 C C 0.848 175.859 174.990 0.035 0.000 1.334 181 C CA -0.118 58.921 59.018 0.035 0.000 1.885 181 C CB -1.010 26.745 27.740 0.024 0.000 2.645 181 C HN 0.611 nan 8.230 nan 0.000 0.601 182 M N 2.434 122.059 119.600 0.043 0.000 2.167 182 M HA 0.424 4.904 4.480 0.000 0.000 0.300 182 M C 0.781 177.097 176.300 0.026 0.000 1.171 182 M CA 0.690 56.018 55.300 0.046 0.000 1.171 182 M CB 0.314 32.957 32.600 0.071 0.000 1.396 182 M HN 0.886 nan 8.290 nan 0.000 0.466 183 G N -0.086 108.731 108.800 0.029 0.000 2.690 183 G HA2 0.702 4.662 3.960 0.000 0.000 0.291 183 G HA3 0.702 4.662 3.960 0.000 0.000 0.291 183 G C -1.708 173.224 174.900 0.054 0.000 1.403 183 G CA -0.684 44.432 45.100 0.027 0.000 0.864 183 G HN 0.782 nan 8.290 nan 0.000 0.480 184 V N -1.705 118.253 119.914 0.072 0.000 2.888 184 V HA 0.971 5.091 4.120 0.000 0.000 0.309 184 V C -0.875 175.356 176.094 0.229 0.000 1.114 184 V CA -0.971 61.408 62.300 0.132 0.000 0.940 184 V CB 1.389 33.273 31.823 0.101 0.000 1.021 184 V HN 1.224 nan 8.190 nan 0.000 0.426 185 E N 1.982 122.308 120.200 0.210 0.000 2.407 185 E HA 0.749 5.099 4.350 0.000 0.000 0.279 185 E C -2.057 174.518 176.600 -0.041 0.000 1.012 185 E CA -1.092 55.376 56.400 0.113 0.000 0.800 185 E CB 2.627 32.352 29.700 0.041 0.000 1.276 185 E HN 0.493 nan 8.360 nan 0.000 0.452 186 V N 1.460 121.219 119.914 -0.259 0.000 2.334 186 V HA 0.425 4.545 4.120 0.000 0.000 0.281 186 V C -0.524 175.472 176.094 -0.163 0.000 1.016 186 V CA -0.534 61.611 62.300 -0.258 0.000 0.832 186 V CB 1.212 32.761 31.823 -0.457 0.000 0.999 186 V HN 0.626 nan 8.190 nan 0.000 0.439 187 K N 4.412 124.759 120.400 -0.089 0.000 2.463 187 K HA 0.517 4.837 4.320 0.000 0.000 0.255 187 K C -0.389 176.189 176.600 -0.037 0.000 0.942 187 K CA -0.351 55.905 56.287 -0.052 0.000 0.814 187 K CB 1.229 33.720 32.500 -0.015 0.000 1.122 187 K HN 0.696 nan 8.250 nan 0.000 0.425 188 D N 1.773 122.153 120.400 -0.034 0.000 4.089 188 D HA -0.216 4.424 4.640 0.000 0.000 0.141 188 D C 0.224 176.511 176.300 -0.023 0.000 0.858 188 D CA 1.582 55.572 54.000 -0.016 0.000 1.094 188 D CB -0.332 40.470 40.800 0.003 0.000 0.550 188 D HN 0.780 nan 8.370 nan 0.000 0.562 189 E N 0.369 120.575 120.200 0.010 0.000 2.498 189 E HA 0.248 4.598 4.350 0.000 0.000 0.203 189 E C 0.354 176.942 176.600 -0.020 0.000 1.013 189 E CA 0.077 56.498 56.400 0.035 0.000 0.927 189 E CB 0.604 30.455 29.700 0.252 0.000 1.012 189 E HN 0.392 nan 8.360 nan 0.000 0.482 190 L N 1.386 122.578 121.223 -0.053 0.000 2.307 190 L HA 0.305 4.645 4.340 0.000 0.000 0.282 190 L C 0.068 176.885 176.870 -0.087 0.000 1.051 190 L CA -0.873 53.905 54.840 -0.104 0.000 0.804 190 L CB 1.771 43.678 42.059 -0.254 0.000 1.197 190 L HN -0.265 nan 8.230 nan 0.000 0.431 191 V N 4.892 124.769 119.914 -0.061 0.000 2.368 191 V HA 0.285 4.405 4.120 0.000 0.000 0.266 191 V C 0.327 176.443 176.094 0.038 0.000 1.045 191 V CA -0.129 62.168 62.300 -0.006 0.000 0.899 191 V CB 0.971 32.803 31.823 0.015 0.000 1.006 191 V HN 0.469 nan 8.190 nan 0.000 0.470 192 I N 6.592 127.205 120.570 0.072 0.000 2.331 192 I HA 0.472 4.642 4.170 0.000 0.000 0.292 192 I C -0.291 175.922 176.117 0.161 0.000 0.998 192 I CA -0.168 61.219 61.300 0.144 0.000 1.267 192 I CB 1.276 39.373 38.000 0.162 0.000 1.386 192 I HN 0.416 nan 8.210 nan 0.000 0.476 193 I N 6.639 127.337 120.570 0.213 0.000 2.498 193 I HA 0.356 4.526 4.170 0.000 0.000 0.290 193 I C -0.268 175.988 176.117 0.231 0.000 1.032 193 I CA -0.787 60.632 61.300 0.198 0.000 1.073 193 I CB 1.977 40.095 38.000 0.198 0.000 1.251 193 I HN 0.492 nan 8.210 nan 0.000 0.426 194 K N 6.882 127.367 120.400 0.142 0.000 2.206 194 K HA 0.402 4.722 4.320 0.000 0.000 0.264 194 K C -0.689 175.986 176.600 0.125 0.000 0.967 194 K CA -0.414 55.931 56.287 0.095 0.000 0.844 194 K CB 1.415 33.872 32.500 -0.071 0.000 1.099 194 K HN 0.864 nan 8.250 nan 0.000 0.441 195 N N 3.037 121.850 118.700 0.188 0.000 2.476 195 N HA 0.123 4.863 4.740 0.000 0.000 0.287 195 N C 1.100 176.700 175.510 0.149 0.000 1.262 195 N CA -0.849 52.317 53.050 0.192 0.000 0.980 195 N CB 0.622 39.271 38.487 0.270 0.000 1.163 195 N HN 0.380 nan 8.380 nan 0.000 0.592 196 L N -1.599 119.722 121.223 0.164 0.000 2.261 196 L HA -0.096 4.244 4.340 0.000 0.000 0.216 196 L C 1.538 178.490 176.870 0.136 0.000 1.114 196 L CA 1.207 56.130 54.840 0.138 0.000 0.777 196 L CB -0.356 41.792 42.059 0.148 0.000 0.910 196 L HN 0.577 nan 8.230 nan 0.000 0.440 197 K N -1.449 119.049 120.400 0.163 0.000 2.440 197 K HA 0.073 4.393 4.320 0.000 0.000 0.206 197 K C 0.326 177.057 176.600 0.218 0.000 1.025 197 K CA -0.187 56.198 56.287 0.163 0.000 1.135 197 K CB -0.297 32.296 32.500 0.155 0.000 0.856 197 K HN 0.078 nan 8.250 nan 0.000 0.502 198 H N -0.063 119.070 119.070 0.105 0.000 2.861 198 H HA -0.187 4.369 4.556 -0.000 0.000 0.289 198 H C -1.119 174.300 175.328 0.152 0.000 1.176 198 H CA 1.007 57.114 56.048 0.099 0.000 1.146 198 H CB -0.957 28.814 29.762 0.015 0.000 1.330 198 H HN 0.451 nan 8.280 nan 0.000 0.379 199 E N 0.071 120.430 120.200 0.264 0.000 2.301 199 E HA 0.456 4.806 4.350 0.000 0.000 0.275 199 E C 0.008 176.729 176.600 0.202 0.000 1.030 199 E CA -0.616 55.938 56.400 0.256 0.000 0.852 199 E CB 2.148 31.958 29.700 0.184 0.000 1.060 199 E HN 0.017 nan 8.360 nan 0.000 0.401 200 V N 3.636 123.648 119.914 0.164 0.000 2.448 200 V HA 0.289 4.409 4.120 0.000 0.000 0.295 200 V C -1.073 175.073 176.094 0.086 0.000 1.025 200 V CA -0.700 61.689 62.300 0.148 0.000 0.859 200 V CB 0.433 32.329 31.823 0.122 0.000 0.988 200 V HN 0.556 nan 8.190 nan 0.000 0.431 201 Y N 1.825 122.338 120.300 0.355 0.000 2.487 201 Y HA 0.786 5.336 4.550 0.000 0.000 0.337 201 Y C 0.736 176.834 175.900 0.330 0.000 1.076 201 Y CA -0.630 57.689 58.100 0.363 0.000 1.115 201 Y CB 2.281 40.860 38.460 0.198 0.000 1.235 201 Y HN 0.689 nan 8.280 nan 0.000 0.468 202 G N 2.341 111.326 108.800 0.308 0.000 2.530 202 G HA2 0.686 4.646 3.960 0.000 0.000 0.316 202 G HA3 0.686 4.646 3.960 0.000 0.000 0.316 202 G C -1.475 173.427 174.900 0.003 0.000 1.298 202 G CA -0.642 44.352 45.100 -0.177 0.000 0.948 202 G HN 0.543 nan 8.290 nan 0.000 0.486 203 I N 1.430 122.011 120.570 0.018 0.000 2.418 203 I HA 0.300 4.470 4.170 0.000 0.000 0.287 203 I C -1.034 175.145 176.117 0.104 0.000 1.008 203 I CA -0.716 60.645 61.300 0.101 0.000 1.104 203 I CB 2.286 40.333 38.000 0.078 0.000 1.264 203 I HN 0.536 nan 8.210 nan 0.000 0.438 204 W N 8.607 129.946 121.300 0.064 0.000 2.361 204 W HA 0.661 5.321 4.660 -0.000 0.000 0.309 204 W C -1.129 175.438 176.519 0.080 0.000 1.122 204 W CA -0.364 57.007 57.345 0.042 0.000 1.208 204 W CB 0.800 30.316 29.460 0.093 0.000 1.246 204 W HN 0.257 nan 8.180 nan 0.000 0.490 205 I N 6.309 126.350 120.570 -0.880 0.000 2.498 205 I HA 0.087 4.257 4.170 0.000 0.000 0.290 205 I C 0.781 176.140 176.117 -1.263 0.000 1.032 205 I CA -0.860 60.014 61.300 -0.711 0.000 1.073 205 I CB 2.063 39.875 38.000 -0.313 0.000 1.251 205 I HN 0.665 nan 8.210 nan 0.000 0.426 206 H N 4.153 122.636 119.070 -0.978 0.000 2.260 206 H HA -0.012 4.544 4.556 0.000 0.000 0.304 206 H C 0.522 175.668 175.328 -0.304 0.000 1.059 206 H CA 1.507 57.157 56.048 -0.664 0.000 1.305 206 H CB 0.135 29.855 29.762 -0.070 0.000 1.388 206 H HN 0.527 nan 8.280 nan 0.000 0.496 207 T N 2.306 116.791 114.554 -0.115 0.000 2.576 207 T HA -0.050 4.300 4.350 0.000 0.000 0.251 207 T C 1.552 176.131 174.700 -0.201 0.000 1.050 207 T CA 0.450 62.494 62.100 -0.093 0.000 1.286 207 T CB 0.022 68.900 68.868 0.017 0.000 1.028 207 T HN 0.221 nan 8.240 nan 0.000 0.509 208 V N 3.253 123.016 119.914 -0.251 0.000 2.720 208 V HA -0.201 3.919 4.120 0.000 0.000 0.256 208 V C 2.587 178.612 176.094 -0.114 0.000 1.082 208 V CA 2.045 64.225 62.300 -0.200 0.000 1.101 208 V CB -0.851 30.870 31.823 -0.169 0.000 0.693 208 V HN 1.026 nan 8.190 nan 0.000 0.479 209 S N 0.107 115.764 115.700 -0.071 0.000 2.387 209 S HA -0.183 4.287 4.470 0.000 0.000 0.226 209 S C 1.564 176.161 174.600 -0.006 0.000 1.026 209 S CA 1.315 59.496 58.200 -0.030 0.000 0.972 209 S CB -0.448 62.747 63.200 -0.009 0.000 0.814 209 S HN 0.530 nan 8.310 nan 0.000 0.477 210 D N 1.569 121.980 120.400 0.019 0.000 2.178 210 D HA -0.007 4.633 4.640 0.000 0.000 0.202 210 D C 2.033 178.339 176.300 0.010 0.000 0.974 210 D CA 0.844 54.916 54.000 0.122 0.000 0.841 210 D CB -0.310 40.600 40.800 0.183 0.000 0.953 210 D HN 0.423 nan 8.370 nan 0.000 0.478 211 R N 0.335 120.796 120.500 -0.066 0.000 2.091 211 R HA -0.138 4.202 4.340 0.000 0.000 0.238 211 R C 2.120 178.378 176.300 -0.069 0.000 1.136 211 R CA 1.263 57.300 56.100 -0.106 0.000 0.959 211 R CB -0.003 30.196 30.300 -0.168 0.000 0.856 211 R HN 0.185 nan 8.270 nan 0.000 0.437 212 Q N -0.096 119.673 119.800 -0.053 0.000 2.123 212 Q HA -0.102 4.238 4.340 0.000 0.000 0.199 212 Q C 1.470 177.464 176.000 -0.010 0.000 0.966 212 Q CA 1.115 56.918 55.803 0.000 0.000 0.845 212 Q CB 0.080 28.811 28.738 -0.011 0.000 0.907 212 Q HN 0.415 nan 8.270 nan 0.000 0.439 213 N N 0.998 119.647 118.700 -0.085 0.000 2.120 213 N HA -0.152 4.588 4.740 0.000 0.000 0.188 213 N C 1.868 177.144 175.510 -0.390 0.000 1.024 213 N CA 0.903 53.846 53.050 -0.179 0.000 0.852 213 N CB -0.292 38.126 38.487 -0.114 0.000 1.003 213 N HN 0.313 nan 8.380 nan 0.000 0.424 214 I N 0.203 120.463 120.570 -0.517 0.000 2.315 214 I HA -0.287 3.883 4.170 0.000 0.000 0.248 214 I C 2.246 178.208 176.117 -0.259 0.000 1.117 214 I CA 0.991 61.931 61.300 -0.599 0.000 1.404 214 I CB -0.060 37.661 38.000 -0.464 0.000 1.071 214 I HN 0.035 nan 8.210 nan 0.000 0.419 215 Y N 1.930 122.097 120.300 -0.221 0.000 2.145 215 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 215 Y C 2.318 178.148 175.900 -0.115 0.000 1.145 215 Y CA 1.935 59.954 58.100 -0.136 0.000 1.148 215 Y CB -0.387 38.010 38.460 -0.105 0.000 0.981 215 Y HN 0.225 nan 8.280 nan 0.000 0.507 216 E N -0.273 119.749 120.200 -0.297 0.000 2.106 216 E HA -0.187 4.163 4.350 0.000 0.000 0.192 216 E C 2.057 178.502 176.600 -0.259 0.000 0.984 216 E CA 1.149 57.355 56.400 -0.322 0.000 0.806 216 E CB -0.320 29.299 29.700 -0.135 0.000 0.750 216 E HN 0.433 nan 8.360 nan 0.000 0.458 217 L N 1.240 122.313 121.223 -0.250 0.000 2.017 217 L HA -0.146 4.194 4.340 0.000 0.000 0.208 217 L C 2.060 178.830 176.870 -0.166 0.000 1.073 217 L CA 1.576 56.297 54.840 -0.199 0.000 0.745 217 L CB -0.292 41.608 42.059 -0.266 0.000 0.894 217 L HN 0.085 nan 8.230 nan 0.000 0.432 218 I N -0.464 119.973 120.570 -0.221 0.000 2.286 218 I HA -0.304 3.866 4.170 0.000 0.000 0.248 218 I C 2.570 178.565 176.117 -0.204 0.000 1.115 218 I CA 1.488 62.675 61.300 -0.189 0.000 1.392 218 I CB -0.437 37.477 38.000 -0.143 0.000 1.065 218 I HN 0.361 nan 8.210 nan 0.000 0.418 219 K N 0.774 120.995 120.400 -0.299 0.000 2.002 219 K HA -0.276 4.044 4.320 0.000 0.000 0.209 219 K C 2.429 178.927 176.600 -0.171 0.000 1.048 219 K CA 1.825 57.940 56.287 -0.286 0.000 0.930 219 K CB -0.387 31.832 32.500 -0.469 0.000 0.714 219 K HN 0.224 nan 8.250 nan 0.000 0.438 220 Y N 1.622 121.775 120.300 -0.244 0.000 2.128 220 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 220 Y C 1.764 177.549 175.900 -0.191 0.000 1.154 220 Y CA 1.754 59.743 58.100 -0.186 0.000 1.149 220 Y CB -0.276 38.079 38.460 -0.176 0.000 0.976 220 Y HN 0.036 nan 8.280 nan 0.000 0.505 221 L N -0.312 120.768 121.223 -0.239 0.000 2.131 221 L HA -0.240 4.100 4.340 0.000 0.000 0.210 221 L C 2.319 179.017 176.870 -0.288 0.000 1.092 221 L CA 1.134 55.715 54.840 -0.433 0.000 0.759 221 L CB -0.511 41.201 42.059 -0.578 0.000 0.903 221 L HN 0.352 nan 8.230 nan 0.000 0.435 222 L N -0.947 120.154 121.223 -0.203 0.000 2.209 222 L HA -0.064 4.276 4.340 0.000 0.000 0.207 222 L C 2.353 179.148 176.870 -0.125 0.000 1.094 222 L CA 0.597 55.367 54.840 -0.118 0.000 0.790 222 L CB -0.288 41.722 42.059 -0.083 0.000 0.932 222 L HN 0.246 nan 8.230 nan 0.000 0.447 223 E N -0.208 119.885 120.200 -0.179 0.000 2.442 223 E HA 0.087 4.437 4.350 0.000 0.000 0.195 223 E C 0.233 176.721 176.600 -0.186 0.000 1.030 223 E CA 0.179 56.487 56.400 -0.153 0.000 0.869 223 E CB 0.105 29.725 29.700 -0.134 0.000 0.857 223 E HN 0.526 nan 8.360 nan 0.000 0.505 224 N N 1.144 119.667 118.700 -0.296 0.000 2.483 224 N HA 0.130 4.870 4.740 0.000 0.000 0.285 224 N C 0.016 175.433 175.510 -0.155 0.000 1.210 224 N CA -0.518 52.364 53.050 -0.279 0.000 0.931 224 N CB 1.472 39.634 38.487 -0.543 0.000 1.220 224 N HN -0.097 nan 8.380 nan 0.000 0.542 225 E N 1.454 121.596 120.200 -0.096 0.000 2.373 225 E HA 0.206 4.556 4.350 0.000 0.000 0.267 225 E C -1.942 174.659 176.600 0.001 0.000 1.032 225 E CA -1.206 55.172 56.400 -0.036 0.000 0.889 225 E CB 0.223 29.910 29.700 -0.023 0.000 0.984 225 E HN 0.270 nan 8.360 nan 0.000 0.425 226 P HA -0.096 nan 4.420 nan 0.000 0.270 226 P C 0.110 177.457 177.300 0.079 0.000 1.216 226 P CA 0.316 63.461 63.100 0.075 0.000 0.788 226 P CB 0.425 32.119 31.700 -0.009 0.000 0.883 227 K N 0.186 120.629 120.400 0.071 0.000 2.296 227 K HA -0.245 4.075 4.320 0.000 0.000 0.421 227 K C -0.214 176.465 176.600 0.132 0.000 1.542 227 K CA 1.865 58.190 56.287 0.064 0.000 0.981 227 K CB -0.241 32.238 32.500 -0.035 0.000 1.312 227 K HN 0.854 nan 8.250 nan 0.000 0.858 228 D N 0.000 120.465 120.400 0.108 0.000 6.856 228 D HA 0.000 4.640 4.640 0.000 0.000 0.175 228 D CA 0.000 54.060 54.000 0.100 0.000 0.868 228 D CB 0.000 40.880 40.800 0.134 0.000 0.688 228 D HN 0.000 nan 8.370 nan 0.000 0.683