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 3imi_1_D DATA FIRST_RESID 2 DATA SEQUENCE NHTADNCIFC KIIDGQILCS KVYEDEHVLA FLDISQVTKG HTLVIPKVHK DATA SEQUENCE QDIFALTPEI ASHIFSVVPK IANAIKAEFN PVGFNLLNNN GEKAGQTVFH DATA SEQUENCE FHLHLIPRYG ENDGFGAVWK SHQNEYTXEN LQNIASTIAN SVK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.205 175.510 -0.509 0.000 1.280 2 N CA 0.000 52.816 53.050 -0.390 0.000 0.885 2 N CB 0.000 38.160 38.487 -0.546 0.000 1.341 3 H N 1.367 120.407 119.070 -0.051 0.000 2.317 3 H HA 0.450 5.006 4.556 -0.000 0.000 0.231 3 H C -0.275 175.098 175.328 0.075 0.000 1.442 3 H CA -0.053 56.004 56.048 0.014 0.000 1.336 3 H CB 0.244 30.014 29.762 0.013 0.000 1.533 3 H HN 0.416 nan 8.280 nan 0.000 0.522 4 T N -2.488 112.105 114.554 0.064 0.000 2.913 4 T HA 0.448 4.798 4.350 -0.000 0.000 0.287 4 T C 1.620 176.197 174.700 -0.205 0.000 1.008 4 T CA -0.189 61.881 62.100 -0.049 0.000 1.067 4 T CB 1.940 70.783 68.868 -0.042 0.000 0.996 4 T HN 0.321 nan 8.240 nan 0.000 0.513 5 A N 1.418 123.982 122.820 -0.426 0.000 1.940 5 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 5 A C 2.004 179.507 177.584 -0.134 0.000 1.176 5 A CA 2.092 53.848 52.037 -0.468 0.000 0.631 5 A CB -1.225 17.593 19.000 -0.305 0.000 0.814 5 A HN 0.990 nan 8.150 nan 0.000 0.446 6 D N -0.268 120.086 120.400 -0.077 0.000 2.218 6 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 6 D C 1.214 177.511 176.300 -0.005 0.000 0.976 6 D CA 1.215 55.201 54.000 -0.024 0.000 0.853 6 D CB -0.168 40.621 40.800 -0.018 0.000 0.939 6 D HN 0.373 nan 8.370 nan 0.000 0.481 7 N N -0.555 118.144 118.700 -0.002 0.000 2.280 7 N HA 0.014 4.754 4.740 -0.000 0.000 0.192 7 N C -0.364 175.182 175.510 0.060 0.000 1.109 7 N CA -0.038 53.028 53.050 0.027 0.000 0.855 7 N CB -0.080 38.424 38.487 0.028 0.000 0.974 7 N HN 0.180 nan 8.380 nan 0.000 0.482 8 C N 2.349 121.691 119.300 0.070 0.000 2.482 8 C HA 0.277 4.737 4.460 -0.000 0.000 0.378 8 C C 2.359 177.413 174.990 0.107 0.000 1.284 8 C CA -0.948 58.151 59.018 0.134 0.000 1.826 8 C CB -1.290 26.602 27.740 0.254 0.000 2.473 8 C HN 0.484 nan 8.230 nan 0.000 0.562 9 I N 3.209 123.817 120.570 0.064 0.000 2.361 9 I HA -0.029 4.141 4.170 -0.000 0.000 0.251 9 I C 1.486 177.722 176.117 0.198 0.000 1.133 9 I CA 1.722 63.072 61.300 0.084 0.000 1.413 9 I CB -0.653 37.382 38.000 0.057 0.000 1.073 9 I HN 0.505 nan 8.210 nan 0.000 0.424 10 F N 1.677 121.590 119.950 -0.061 0.000 2.206 10 F HA -0.065 4.461 4.527 -0.000 0.000 0.298 10 F C 2.751 178.447 175.800 -0.172 0.000 1.090 10 F CA 0.200 58.084 58.000 -0.194 0.000 1.323 10 F CB -1.394 37.366 39.000 -0.400 0.000 1.028 10 F HN 0.268 nan 8.300 nan 0.000 0.492 11 C N 0.277 119.674 119.300 0.161 0.000 2.425 11 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 11 C C 2.657 177.689 174.990 0.069 0.000 1.280 11 C CA 0.757 59.867 59.018 0.154 0.000 1.744 11 C CB -0.993 26.877 27.740 0.216 0.000 1.989 11 C HN 0.397 nan 8.230 nan 0.000 0.491 12 K N 0.502 120.934 120.400 0.054 0.000 2.148 12 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 12 K C 1.721 178.299 176.600 -0.036 0.000 1.050 12 K CA 1.103 57.397 56.287 0.013 0.000 0.942 12 K CB -0.165 32.345 32.500 0.016 0.000 0.724 12 K HN 0.521 nan 8.250 nan 0.000 0.446 13 I N 0.928 121.453 120.570 -0.075 0.000 2.202 13 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 13 I C 2.170 178.181 176.117 -0.178 0.000 1.091 13 I CA 1.188 62.366 61.300 -0.203 0.000 1.368 13 I CB -0.175 37.562 38.000 -0.440 0.000 1.058 13 I HN 0.086 nan 8.210 nan 0.000 0.410 14 I N 0.716 121.216 120.570 -0.117 0.000 2.264 14 I HA -0.315 3.854 4.170 -0.000 0.000 0.248 14 I C 1.934 178.028 176.117 -0.038 0.000 1.111 14 I CA 1.554 62.818 61.300 -0.060 0.000 1.382 14 I CB -0.347 37.663 38.000 0.017 0.000 1.060 14 I HN 0.234 nan 8.210 nan 0.000 0.418 15 D N 0.417 120.803 120.400 -0.023 0.000 2.363 15 D HA 0.008 4.648 4.640 -0.000 0.000 0.220 15 D C 1.522 177.803 176.300 -0.032 0.000 0.994 15 D CA 0.963 54.954 54.000 -0.015 0.000 0.890 15 D CB 0.096 40.896 40.800 0.001 0.000 0.906 15 D HN 0.363 nan 8.370 nan 0.000 0.530 16 G N 0.384 109.151 108.800 -0.055 0.000 2.143 16 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.249 16 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.249 16 G C 1.010 175.881 174.900 -0.049 0.000 0.981 16 G CA 0.556 45.620 45.100 -0.060 0.000 0.665 16 G HN 0.454 nan 8.290 nan 0.000 0.528 17 Q N -0.476 119.298 119.800 -0.043 0.000 2.245 17 Q HA 0.255 4.595 4.340 -0.000 0.000 0.201 17 Q C 1.578 177.555 176.000 -0.038 0.000 0.955 17 Q CA 1.369 57.153 55.803 -0.031 0.000 0.870 17 Q CB 0.197 28.924 28.738 -0.018 0.000 0.945 17 Q HN 0.934 nan 8.270 nan 0.000 0.461 18 I N -2.647 117.887 120.570 -0.059 0.000 2.730 18 I HA 0.391 4.561 4.170 -0.000 0.000 0.298 18 I C -0.787 175.267 176.117 -0.106 0.000 1.089 18 I CA -1.272 59.989 61.300 -0.066 0.000 1.041 18 I CB 1.565 39.534 38.000 -0.052 0.000 1.235 18 I HN -0.154 nan 8.210 nan 0.000 0.423 19 L N 3.821 124.988 121.223 -0.094 0.000 2.439 19 L HA 0.575 4.915 4.340 -0.000 0.000 0.261 19 L C 0.071 176.843 176.870 -0.162 0.000 1.153 19 L CA -0.411 54.364 54.840 -0.109 0.000 0.808 19 L CB 1.260 43.278 42.059 -0.068 0.000 1.126 19 L HN 0.901 nan 8.230 nan 0.000 0.460 20 C N -1.448 117.744 119.300 -0.180 0.000 3.241 20 C HA 0.624 5.084 4.460 -0.000 0.000 0.312 20 C C -0.159 174.786 174.990 -0.075 0.000 1.350 20 C CA -0.874 58.019 59.018 -0.210 0.000 1.415 20 C CB 1.485 28.892 27.740 -0.554 0.000 1.770 20 C HN 0.692 nan 8.230 nan 0.000 0.466 21 S N 1.674 117.383 115.700 0.015 0.000 2.464 21 S HA 0.309 4.779 4.470 -0.000 0.000 0.313 21 S C -0.189 174.472 174.600 0.101 0.000 1.078 21 S CA -0.197 58.033 58.200 0.051 0.000 1.096 21 S CB -0.026 63.211 63.200 0.062 0.000 1.032 21 S HN 0.738 nan 8.310 nan 0.000 0.498 22 K N 2.745 123.185 120.400 0.067 0.000 2.322 22 K HA 0.279 4.599 4.320 -0.000 0.000 0.283 22 K C 0.319 176.978 176.600 0.098 0.000 1.042 22 K CA -0.193 56.149 56.287 0.091 0.000 0.958 22 K CB 0.582 33.100 32.500 0.029 0.000 0.984 22 K HN 0.344 nan 8.250 nan 0.000 0.473 23 V N 4.504 124.497 119.914 0.131 0.000 3.212 23 V HA 0.109 4.229 4.120 -0.000 0.000 0.244 23 V C -0.582 175.630 176.094 0.197 0.000 1.151 23 V CA 0.206 62.588 62.300 0.136 0.000 1.119 23 V CB -0.080 31.816 31.823 0.122 0.000 0.838 23 V HN 0.826 nan 8.190 nan 0.000 0.470 24 Y N -0.198 120.124 120.300 0.036 0.000 2.620 24 Y HA 0.598 5.148 4.550 -0.000 0.000 0.331 24 Y C -1.238 174.680 175.900 0.031 0.000 1.173 24 Y CA -1.005 57.109 58.100 0.024 0.000 1.076 24 Y CB 1.418 39.887 38.460 0.016 0.000 1.336 24 Y HN 0.102 nan 8.280 nan 0.000 0.459 25 E N 3.644 123.325 120.200 -0.865 0.000 2.354 25 E HA 0.431 4.781 4.350 -0.000 0.000 0.283 25 E C -2.224 173.970 176.600 -0.676 0.000 0.938 25 E CA -0.630 55.446 56.400 -0.539 0.000 0.777 25 E CB 1.856 31.409 29.700 -0.244 0.000 1.222 25 E HN 0.696 nan 8.360 nan 0.000 0.423 26 D N 1.560 121.767 120.400 -0.321 0.000 2.664 26 D HA 0.057 4.697 4.640 -0.000 0.000 0.292 26 D C 0.646 176.843 176.300 -0.172 0.000 1.214 26 D CA -0.596 53.278 54.000 -0.210 0.000 0.932 26 D CB 0.472 41.240 40.800 -0.053 0.000 1.420 26 D HN 0.511 nan 8.370 nan 0.000 0.471 27 E N -1.054 118.988 120.200 -0.265 0.000 2.187 27 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 27 E C 0.575 176.897 176.600 -0.463 0.000 1.004 27 E CA 1.635 57.782 56.400 -0.422 0.000 0.813 27 E CB -0.090 29.223 29.700 -0.644 0.000 0.736 27 E HN 0.567 nan 8.360 nan 0.000 0.468 28 H N -1.711 117.314 119.070 -0.076 0.000 2.885 28 H HA 0.195 4.751 4.556 -0.000 0.000 0.260 28 H C -0.041 175.324 175.328 0.062 0.000 0.985 28 H CA 0.195 56.206 56.048 -0.060 0.000 1.210 28 H CB 1.340 30.933 29.762 -0.281 0.000 1.466 28 H HN 0.050 nan 8.280 nan 0.000 0.493 29 V N -1.023 119.000 119.914 0.181 0.000 3.114 29 V HA 0.558 4.678 4.120 -0.000 0.000 0.308 29 V C -1.585 174.615 176.094 0.176 0.000 1.168 29 V CA -1.274 61.158 62.300 0.221 0.000 1.015 29 V CB 2.728 34.720 31.823 0.280 0.000 1.050 29 V HN 0.028 nan 8.190 nan 0.000 0.433 30 L N 2.665 124.001 121.223 0.189 0.000 2.408 30 L HA 1.017 5.357 4.340 -0.000 0.000 0.268 30 L C -0.212 176.779 176.870 0.201 0.000 0.986 30 L CA -0.165 54.779 54.840 0.174 0.000 0.820 30 L CB 1.685 43.828 42.059 0.140 0.000 1.303 30 L HN 1.368 nan 8.230 nan 0.000 0.411 31 A N 4.424 127.370 122.820 0.211 0.000 2.343 31 A HA 0.896 5.216 4.320 -0.000 0.000 0.316 31 A C -1.303 176.366 177.584 0.143 0.000 1.104 31 A CA -0.368 51.717 52.037 0.081 0.000 0.768 31 A CB 0.751 19.820 19.000 0.116 0.000 1.213 31 A HN 0.815 nan 8.150 nan 0.000 0.456 32 F N -0.043 119.861 119.950 -0.078 0.000 2.686 32 F HA 0.703 5.230 4.527 0.000 0.000 0.311 32 F C -1.170 174.565 175.800 -0.107 0.000 1.128 32 F CA -1.418 56.528 58.000 -0.090 0.000 0.946 32 F CB 0.920 39.835 39.000 -0.142 0.000 1.336 32 F HN 0.409 nan 8.300 nan 0.000 0.457 33 L N 2.126 123.401 121.223 0.087 0.000 2.453 33 L HA 0.175 4.515 4.340 -0.000 0.000 0.272 33 L C 0.057 176.880 176.870 -0.079 0.000 1.182 33 L CA -0.102 54.719 54.840 -0.031 0.000 0.858 33 L CB 0.178 42.256 42.059 0.032 0.000 1.120 33 L HN 0.620 nan 8.230 nan 0.000 0.474 34 D N 3.367 123.581 120.400 -0.309 0.000 2.343 34 D HA 0.068 4.708 4.640 -0.000 0.000 0.255 34 D C 1.142 177.352 176.300 -0.150 0.000 1.187 34 D CA -0.304 53.501 54.000 -0.325 0.000 0.875 34 D CB 1.205 41.512 40.800 -0.822 0.000 1.136 34 D HN 0.498 nan 8.370 nan 0.000 0.469 35 I N 1.085 121.646 120.570 -0.015 0.000 2.567 35 I HA -0.187 3.983 4.170 -0.000 0.000 0.257 35 I C 1.518 177.649 176.117 0.023 0.000 1.184 35 I CA 0.485 61.794 61.300 0.016 0.000 1.451 35 I CB -0.155 37.869 38.000 0.040 0.000 1.089 35 I HN 0.058 nan 8.210 nan 0.000 0.441 36 S N 0.321 116.042 115.700 0.035 0.000 2.419 36 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 36 S C 0.692 175.361 174.600 0.114 0.000 1.016 36 S CA 0.516 58.766 58.200 0.084 0.000 0.974 36 S CB -0.408 62.875 63.200 0.137 0.000 0.786 36 S HN 0.567 nan 8.310 nan 0.000 0.492 37 Q N 0.434 120.307 119.800 0.121 0.000 2.429 37 Q HA -0.147 4.193 4.340 -0.000 0.000 0.365 37 Q C 1.190 177.305 176.000 0.192 0.000 1.384 37 Q CA 0.686 56.589 55.803 0.167 0.000 1.089 37 Q CB -2.048 26.722 28.738 0.054 0.000 1.264 37 Q HN 0.630 nan 8.270 nan 0.000 0.342 38 V N -1.538 118.558 119.914 0.302 0.000 2.568 38 V HA -0.123 3.997 4.120 -0.000 0.000 0.253 38 V C 1.094 177.213 176.094 0.041 0.000 1.072 38 V CA 2.047 64.396 62.300 0.081 0.000 1.084 38 V CB -0.534 31.257 31.823 -0.054 0.000 0.676 38 V HN 0.661 nan 8.190 nan 0.000 0.469 39 T N -2.842 111.745 114.554 0.056 0.000 2.883 39 T HA 0.398 4.748 4.350 -0.000 0.000 0.301 39 T C -0.691 174.065 174.700 0.093 0.000 1.158 39 T CA -0.843 61.315 62.100 0.096 0.000 1.007 39 T CB 2.091 71.055 68.868 0.161 0.000 1.186 39 T HN 0.376 nan 8.240 nan 0.000 0.499 40 K N 0.471 120.869 120.400 -0.004 0.000 2.419 40 K HA 0.386 4.706 4.320 -0.000 0.000 0.282 40 K C 1.303 177.857 176.600 -0.078 0.000 1.056 40 K CA 1.246 57.425 56.287 -0.181 0.000 1.035 40 K CB -0.678 31.502 32.500 -0.533 0.000 0.921 40 K HN 1.252 nan 8.250 nan 0.000 0.472 41 G N 3.052 111.834 108.800 -0.031 0.000 2.176 41 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.232 41 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.232 41 G C -0.014 174.994 174.900 0.180 0.000 0.986 41 G CA 0.234 45.416 45.100 0.136 0.000 0.643 41 G HN 0.942 nan 8.290 nan 0.000 0.522 42 H N 1.231 120.308 119.070 0.013 0.000 3.157 42 H HA 0.371 4.927 4.556 -0.000 0.000 0.299 42 H C -0.456 174.863 175.328 -0.014 0.000 0.961 42 H CA 1.188 57.222 56.048 -0.022 0.000 1.428 42 H CB 0.360 30.111 29.762 -0.019 0.000 1.459 42 H HN 0.143 nan 8.280 nan 0.000 0.566 43 T N 6.741 121.372 114.554 0.127 0.000 2.876 43 T HA 0.362 4.712 4.350 -0.000 0.000 0.289 43 T C -0.268 174.337 174.700 -0.157 0.000 1.014 43 T CA -0.784 61.276 62.100 -0.066 0.000 0.986 43 T CB 1.374 70.256 68.868 0.023 0.000 1.021 43 T HN 0.463 nan 8.240 nan 0.000 0.458 44 L N 2.247 123.197 121.223 -0.455 0.000 2.325 44 L HA 0.783 5.123 4.340 -0.000 0.000 0.278 44 L C -0.718 175.861 176.870 -0.485 0.000 1.023 44 L CA -1.153 53.351 54.840 -0.561 0.000 0.811 44 L CB 1.699 43.167 42.059 -0.985 0.000 1.249 44 L HN 0.295 nan 8.230 nan 0.000 0.431 45 V N 4.191 123.958 119.914 -0.244 0.000 2.487 45 V HA 0.546 4.666 4.120 -0.000 0.000 0.298 45 V C -0.238 175.874 176.094 0.030 0.000 1.028 45 V CA -0.487 61.768 62.300 -0.074 0.000 0.860 45 V CB 1.986 33.826 31.823 0.028 0.000 0.991 45 V HN 0.652 nan 8.190 nan 0.000 0.427 46 I N 3.389 124.025 120.570 0.109 0.000 2.769 46 I HA 0.785 4.954 4.170 -0.000 0.000 0.298 46 I C -2.854 173.473 176.117 0.349 0.000 1.128 46 I CA -2.598 58.870 61.300 0.281 0.000 1.031 46 I CB 3.149 41.278 38.000 0.214 0.000 1.235 46 I HN 0.386 nan 8.210 nan 0.000 0.423 47 P HA 0.223 nan 4.420 nan 0.000 0.275 47 P C -0.485 177.053 177.300 0.398 0.000 1.228 47 P CA -0.293 63.018 63.100 0.352 0.000 0.786 47 P CB 1.357 33.216 31.700 0.265 0.000 0.927 48 K N 0.455 121.025 120.400 0.284 0.000 2.217 48 K HA 0.043 4.363 4.320 -0.000 0.000 0.202 48 K C 0.571 177.342 176.600 0.286 0.000 1.051 48 K CA 0.649 57.086 56.287 0.250 0.000 0.952 48 K CB -0.115 32.475 32.500 0.149 0.000 0.736 48 K HN 0.280 nan 8.250 nan 0.000 0.453 49 V N 1.803 121.862 119.914 0.243 0.000 2.614 49 V HA -0.032 4.088 4.120 -0.000 0.000 0.291 49 V C -0.070 176.123 176.094 0.165 0.000 1.049 49 V CA -0.407 62.013 62.300 0.200 0.000 1.038 49 V CB 0.744 32.651 31.823 0.139 0.000 0.980 49 V HN 0.252 nan 8.190 nan 0.000 0.481 50 H N 5.827 124.956 119.070 0.097 0.000 3.017 50 H HA 0.282 4.838 4.556 -0.000 0.000 0.276 50 H C -0.345 174.925 175.328 -0.095 0.000 1.062 50 H CA 0.256 56.277 56.048 -0.044 0.000 1.486 50 H CB 0.058 29.900 29.762 0.133 0.000 1.507 50 H HN 0.395 nan 8.280 nan 0.000 0.508 51 K N 4.659 124.713 120.400 -0.577 0.000 2.426 51 K HA 0.034 4.354 4.320 -0.000 0.000 0.254 51 K C 0.563 176.927 176.600 -0.392 0.000 0.936 51 K CA -0.660 55.440 56.287 -0.312 0.000 0.801 51 K CB 1.872 34.274 32.500 -0.164 0.000 1.139 51 K HN 0.810 nan 8.250 nan 0.000 0.424 52 Q N 1.248 120.926 119.800 -0.203 0.000 2.119 52 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 52 Q C -0.379 175.674 176.000 0.089 0.000 0.972 52 Q CA 1.995 57.771 55.803 -0.046 0.000 0.847 52 Q CB 0.423 29.247 28.738 0.145 0.000 0.903 52 Q HN 0.744 nan 8.270 nan 0.000 0.433 53 D N -2.478 117.996 120.400 0.123 0.000 2.851 53 D HA -0.039 4.601 4.640 -0.000 0.000 0.339 53 D C 0.341 176.698 176.300 0.094 0.000 1.347 53 D CA -0.588 53.527 54.000 0.191 0.000 0.888 53 D CB -0.365 40.535 40.800 0.167 0.000 1.431 53 D HN -0.036 nan 8.370 nan 0.000 0.509 54 I N -0.346 120.210 120.570 -0.023 0.000 2.264 54 I HA -0.067 4.103 4.170 -0.000 0.000 0.248 54 I C 1.505 177.406 176.117 -0.358 0.000 1.111 54 I CA 1.379 62.494 61.300 -0.308 0.000 1.382 54 I CB -0.533 37.243 38.000 -0.373 0.000 1.060 54 I HN 0.409 nan 8.210 nan 0.000 0.418 55 F N 0.666 120.614 119.950 -0.004 0.000 2.293 55 F HA 0.024 4.551 4.527 -0.000 0.000 0.300 55 F C 2.396 178.173 175.800 -0.037 0.000 1.086 55 F CA 0.921 58.910 58.000 -0.018 0.000 1.375 55 F CB -1.269 37.738 39.000 0.012 0.000 1.045 55 F HN 0.119 nan 8.300 nan 0.000 0.516 56 A N -0.058 122.824 122.820 0.103 0.000 2.251 56 A HA 0.238 4.558 4.320 -0.000 0.000 0.209 56 A C 0.910 178.461 177.584 -0.055 0.000 1.187 56 A CA -0.109 51.951 52.037 0.039 0.000 0.823 56 A CB -0.661 18.369 19.000 0.049 0.000 0.846 56 A HN 0.182 nan 8.150 nan 0.000 0.486 57 L N 1.559 122.693 121.223 -0.147 0.000 2.397 57 L HA 0.240 4.580 4.340 -0.000 0.000 0.271 57 L C 0.879 177.667 176.870 -0.137 0.000 1.148 57 L CA -0.305 54.405 54.840 -0.216 0.000 0.825 57 L CB 1.093 42.906 42.059 -0.411 0.000 1.117 57 L HN 0.384 nan 8.230 nan 0.000 0.456 58 T N -0.979 113.506 114.554 -0.114 0.000 2.934 58 T HA 0.332 4.681 4.350 -0.000 0.000 0.283 58 T C -1.952 172.678 174.700 -0.117 0.000 1.005 58 T CA -1.947 60.101 62.100 -0.086 0.000 1.041 58 T CB 1.659 70.493 68.868 -0.057 0.000 1.042 58 T HN 0.303 nan 8.240 nan 0.000 0.505 59 P HA -0.185 nan 4.420 nan 0.000 0.216 59 P C 1.607 178.808 177.300 -0.165 0.000 1.153 59 P CA 1.368 64.395 63.100 -0.123 0.000 0.858 59 P CB 0.015 31.658 31.700 -0.095 0.000 0.789 60 E N -0.531 119.567 120.200 -0.170 0.000 2.106 60 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 60 E C 1.837 178.221 176.600 -0.361 0.000 0.984 60 E CA 1.111 57.339 56.400 -0.287 0.000 0.806 60 E CB -0.847 28.740 29.700 -0.188 0.000 0.750 60 E HN 0.133 nan 8.360 nan 0.000 0.458 61 I N 1.998 122.480 120.570 -0.147 0.000 2.202 61 I HA -0.159 4.010 4.170 -0.000 0.000 0.242 61 I C 2.753 178.821 176.117 -0.081 0.000 1.091 61 I CA 1.218 62.497 61.300 -0.034 0.000 1.368 61 I CB -1.368 36.613 38.000 -0.031 0.000 1.058 61 I HN 0.182 nan 8.210 nan 0.000 0.410 62 A N 1.210 123.934 122.820 -0.159 0.000 1.908 62 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 62 A C 2.581 180.120 177.584 -0.075 0.000 1.181 62 A CA 2.519 54.457 52.037 -0.164 0.000 0.627 62 A CB -0.856 18.013 19.000 -0.218 0.000 0.818 62 A HN 0.556 nan 8.150 nan 0.000 0.445 63 S N -0.592 115.026 115.700 -0.136 0.000 2.383 63 S HA -0.235 4.235 4.470 -0.000 0.000 0.227 63 S C 1.753 176.336 174.600 -0.029 0.000 1.026 63 S CA 1.498 59.640 58.200 -0.096 0.000 0.981 63 S CB -0.924 62.166 63.200 -0.183 0.000 0.818 63 S HN 0.742 nan 8.310 nan 0.000 0.472 64 H N 1.104 120.182 119.070 0.013 0.000 2.353 64 H HA 0.081 4.637 4.556 -0.000 0.000 0.300 64 H C 2.081 177.480 175.328 0.117 0.000 1.090 64 H CA 1.801 57.879 56.048 0.048 0.000 1.327 64 H CB -0.264 29.497 29.762 -0.002 0.000 1.383 64 H HN 0.360 nan 8.280 nan 0.000 0.508 65 I N -0.374 120.348 120.570 0.253 0.000 2.179 65 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 65 I C 1.846 178.121 176.117 0.263 0.000 1.088 65 I CA 1.182 62.639 61.300 0.262 0.000 1.357 65 I CB -0.159 38.011 38.000 0.283 0.000 1.051 65 I HN 0.186 nan 8.210 nan 0.000 0.409 66 F N 1.439 121.422 119.950 0.056 0.000 2.367 66 F HA -0.125 4.401 4.527 -0.000 0.000 0.298 66 F C 2.832 178.634 175.800 0.003 0.000 1.094 66 F CA 1.016 59.032 58.000 0.027 0.000 1.409 66 F CB -0.331 38.675 39.000 0.010 0.000 1.064 66 F HN 0.083 nan 8.300 nan 0.000 0.528 67 S N -0.388 115.375 115.700 0.105 0.000 2.419 67 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 67 S C 1.897 176.450 174.600 -0.079 0.000 1.019 67 S CA 1.356 59.567 58.200 0.019 0.000 0.982 67 S CB -1.330 61.913 63.200 0.073 0.000 0.789 67 S HN 0.284 nan 8.310 nan 0.000 0.490 68 V N -1.570 118.282 119.914 -0.104 0.000 3.590 68 V HA 0.275 4.395 4.120 -0.000 0.000 0.265 68 V C 1.980 177.891 176.094 -0.305 0.000 1.239 68 V CA 0.371 62.525 62.300 -0.244 0.000 1.117 68 V CB -0.564 31.069 31.823 -0.317 0.000 0.818 68 V HN 0.316 nan 8.190 nan 0.000 0.451 69 V N 1.191 120.919 119.914 -0.311 0.000 2.287 69 V HA -0.101 4.019 4.120 -0.000 0.000 0.248 69 V C 0.479 176.358 176.094 -0.359 0.000 1.053 69 V CA 2.941 65.026 62.300 -0.358 0.000 1.027 69 V CB -1.723 29.766 31.823 -0.558 0.000 0.646 69 V HN 0.509 nan 8.190 nan 0.000 0.447 70 P HA -0.186 nan 4.420 nan 0.000 0.215 70 P C 1.621 178.764 177.300 -0.261 0.000 1.153 70 P CA 1.584 64.497 63.100 -0.311 0.000 0.853 70 P CB -0.151 31.396 31.700 -0.255 0.000 0.788 71 K N -0.253 120.003 120.400 -0.240 0.000 2.148 71 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 71 K C 1.971 178.448 176.600 -0.205 0.000 1.050 71 K CA 1.402 57.566 56.287 -0.206 0.000 0.942 71 K CB -0.992 31.391 32.500 -0.194 0.000 0.724 71 K HN 0.129 nan 8.250 nan 0.000 0.446 72 I N 1.865 122.294 120.570 -0.235 0.000 2.252 72 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 72 I C 2.764 178.804 176.117 -0.128 0.000 1.102 72 I CA 1.041 62.246 61.300 -0.158 0.000 1.385 72 I CB -0.431 37.486 38.000 -0.139 0.000 1.064 72 I HN 0.302 nan 8.210 nan 0.000 0.414 73 A N 0.994 123.672 122.820 -0.238 0.000 1.902 73 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 73 A C 2.094 179.461 177.584 -0.362 0.000 1.181 73 A CA 1.752 53.512 52.037 -0.462 0.000 0.623 73 A CB -0.676 17.840 19.000 -0.807 0.000 0.818 73 A HN 0.409 nan 8.150 nan 0.000 0.443 74 N N 0.300 118.838 118.700 -0.270 0.000 2.166 74 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 74 N C 1.916 177.349 175.510 -0.128 0.000 1.019 74 N CA 1.414 54.350 53.050 -0.190 0.000 0.856 74 N CB -0.405 37.986 38.487 -0.161 0.000 0.993 74 N HN 0.486 nan 8.380 nan 0.000 0.426 75 A N 1.323 124.078 122.820 -0.109 0.000 1.873 75 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 75 A C 2.323 179.858 177.584 -0.082 0.000 1.186 75 A CA 0.815 52.801 52.037 -0.085 0.000 0.616 75 A CB -0.592 18.372 19.000 -0.059 0.000 0.823 75 A HN 0.187 nan 8.150 nan 0.000 0.442 76 I N -0.471 120.099 120.570 -0.001 0.000 2.226 76 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 76 I C 2.552 178.736 176.117 0.112 0.000 1.100 76 I CA 1.915 63.292 61.300 0.128 0.000 1.374 76 I CB -0.242 37.971 38.000 0.357 0.000 1.057 76 I HN 0.401 nan 8.210 nan 0.000 0.413 77 K N 1.409 121.835 120.400 0.044 0.000 2.026 77 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 77 K C 2.238 178.834 176.600 -0.007 0.000 1.048 77 K CA 1.567 57.871 56.287 0.028 0.000 0.929 77 K CB -0.158 32.305 32.500 -0.061 0.000 0.713 77 K HN 0.267 nan 8.250 nan 0.000 0.439 78 A N 1.342 124.126 122.820 -0.061 0.000 1.908 78 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 78 A C 1.886 179.405 177.584 -0.109 0.000 1.181 78 A CA 1.710 53.703 52.037 -0.074 0.000 0.627 78 A CB -0.396 18.553 19.000 -0.085 0.000 0.818 78 A HN 0.383 nan 8.150 nan 0.000 0.445 79 E N -1.311 118.754 120.200 -0.226 0.000 2.170 79 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 79 E C 0.892 177.248 176.600 -0.407 0.000 0.981 79 E CA 0.834 56.974 56.400 -0.433 0.000 0.830 79 E CB -0.166 29.058 29.700 -0.794 0.000 0.775 79 E HN 0.693 nan 8.360 nan 0.000 0.470 80 F N -0.038 119.985 119.950 0.122 0.000 2.706 80 F HA 0.231 4.758 4.527 -0.000 0.000 0.313 80 F C 0.504 176.444 175.800 0.233 0.000 1.096 80 F CA -0.768 57.347 58.000 0.191 0.000 1.219 80 F CB -0.330 38.850 39.000 0.300 0.000 1.051 80 F HN -0.154 nan 8.300 nan 0.000 0.568 81 N N 1.553 120.412 118.700 0.265 0.000 2.688 81 N HA -0.148 4.592 4.740 -0.000 0.000 0.258 81 N C -2.558 173.062 175.510 0.185 0.000 1.016 81 N CA 0.099 53.255 53.050 0.177 0.000 0.747 81 N CB -0.597 37.975 38.487 0.141 0.000 0.895 81 N HN 0.111 nan 8.380 nan 0.000 0.543 82 P HA 0.063 nan 4.420 nan 0.000 0.272 82 P C 1.088 178.350 177.300 -0.064 0.000 1.240 82 P CA -0.163 62.830 63.100 -0.180 0.000 0.791 82 P CB 0.601 32.070 31.700 -0.385 0.000 0.978 83 V N -2.522 117.341 119.914 -0.086 0.000 3.608 83 V HA 0.454 4.574 4.120 -0.000 0.000 0.269 83 V C 0.780 176.858 176.094 -0.028 0.000 1.245 83 V CA 0.985 63.270 62.300 -0.024 0.000 1.138 83 V CB -0.678 31.143 31.823 -0.003 0.000 0.841 83 V HN 0.785 nan 8.190 nan 0.000 0.451 84 G N -1.053 107.717 108.800 -0.049 0.000 2.548 84 G HA2 0.613 4.573 3.960 -0.000 0.000 0.301 84 G HA3 0.613 4.573 3.960 -0.000 0.000 0.301 84 G C -2.098 172.846 174.900 0.073 0.000 1.349 84 G CA -0.602 44.502 45.100 0.007 0.000 0.792 84 G HN 0.162 nan 8.290 nan 0.000 0.481 85 F N -0.187 119.708 119.950 -0.092 0.000 2.672 85 F HA 0.575 5.102 4.527 -0.000 0.000 0.311 85 F C -1.326 174.433 175.800 -0.067 0.000 1.113 85 F CA -0.749 57.196 58.000 -0.093 0.000 0.996 85 F CB 2.239 41.186 39.000 -0.089 0.000 1.286 85 F HN 0.542 nan 8.300 nan 0.000 0.441 86 N N 4.024 122.621 118.700 -0.173 0.000 2.265 86 N HA 0.771 5.511 4.740 -0.000 0.000 0.300 86 N C -1.835 173.616 175.510 -0.098 0.000 1.148 86 N CA -0.758 52.246 53.050 -0.077 0.000 0.772 86 N CB 2.437 40.826 38.487 -0.163 0.000 1.434 86 N HN 0.385 nan 8.380 nan 0.000 0.481 87 L N 1.377 122.605 121.223 0.008 0.000 2.346 87 L HA 0.680 5.020 4.340 -0.000 0.000 0.276 87 L C -1.289 175.550 176.870 -0.053 0.000 1.006 87 L CA -0.945 53.913 54.840 0.031 0.000 0.817 87 L CB 1.499 43.660 42.059 0.170 0.000 1.272 87 L HN 0.336 nan 8.230 nan 0.000 0.421 88 L N 3.778 124.953 121.223 -0.080 0.000 2.455 88 L HA 0.543 4.883 4.340 -0.000 0.000 0.264 88 L C -1.188 175.668 176.870 -0.023 0.000 0.968 88 L CA -0.077 54.708 54.840 -0.091 0.000 0.827 88 L CB 2.132 44.019 42.059 -0.287 0.000 1.317 88 L HN 0.687 nan 8.230 nan 0.000 0.407 89 N N 3.056 121.720 118.700 -0.059 0.000 2.310 89 N HA 0.443 5.183 4.740 -0.000 0.000 0.292 89 N C -1.840 173.588 175.510 -0.137 0.000 1.049 89 N CA -0.548 52.396 53.050 -0.176 0.000 0.849 89 N CB 1.604 39.971 38.487 -0.201 0.000 1.532 89 N HN 0.658 nan 8.380 nan 0.000 0.479 90 N N 2.247 120.827 118.700 -0.201 0.000 2.342 90 N HA 0.386 5.126 4.740 -0.000 0.000 0.293 90 N C -1.395 174.025 175.510 -0.151 0.000 1.026 90 N CA -0.453 52.520 53.050 -0.128 0.000 0.857 90 N CB 1.293 39.723 38.487 -0.096 0.000 1.256 90 N HN 0.542 nan 8.380 nan 0.000 0.484 91 N N 0.814 119.479 118.700 -0.059 0.000 2.410 91 N HA 0.535 5.275 4.740 -0.000 0.000 0.287 91 N C -0.067 175.512 175.510 0.115 0.000 1.044 91 N CA -0.430 52.624 53.050 0.007 0.000 0.881 91 N CB 2.336 40.810 38.487 -0.021 0.000 1.405 91 N HN 0.758 nan 8.380 nan 0.000 0.490 92 G N 1.977 110.875 108.800 0.162 0.000 2.785 92 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 92 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 92 G C 0.868 175.877 174.900 0.182 0.000 1.155 92 G CA -0.352 44.889 45.100 0.235 0.000 0.760 92 G HN 0.597 nan 8.290 nan 0.000 0.624 93 E N 1.413 121.774 120.200 0.267 0.000 2.153 93 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 93 E C 1.732 178.409 176.600 0.128 0.000 0.988 93 E CA 1.617 58.147 56.400 0.217 0.000 0.811 93 E CB -0.159 29.707 29.700 0.277 0.000 0.746 93 E HN 0.754 nan 8.360 nan 0.000 0.466 94 K N 0.385 120.854 120.400 0.116 0.000 2.525 94 K HA 0.193 4.513 4.320 -0.000 0.000 0.192 94 K C 1.288 177.931 176.600 0.071 0.000 1.029 94 K CA 0.644 56.982 56.287 0.084 0.000 1.029 94 K CB 0.310 32.855 32.500 0.075 0.000 0.814 94 K HN 0.179 nan 8.250 nan 0.000 0.503 95 A N 0.239 123.102 122.820 0.073 0.000 2.470 95 A HA 0.373 4.692 4.320 -0.000 0.000 0.251 95 A C 1.119 178.724 177.584 0.035 0.000 1.245 95 A CA 0.385 52.456 52.037 0.056 0.000 0.932 95 A CB 0.262 19.300 19.000 0.063 0.000 1.037 95 A HN 0.301 nan 8.150 nan 0.000 0.522 96 G N -0.701 108.119 108.800 0.035 0.000 2.159 96 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.227 96 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.227 96 G C 0.168 175.056 174.900 -0.020 0.000 0.986 96 G CA 0.250 45.361 45.100 0.018 0.000 0.651 96 G HN 0.759 nan 8.290 nan 0.000 0.523 97 Q N 0.819 120.576 119.800 -0.070 0.000 2.296 97 Q HA 0.531 4.870 4.340 -0.000 0.000 0.262 97 Q C 1.576 177.376 176.000 -0.332 0.000 0.981 97 Q CA 0.787 56.443 55.803 -0.245 0.000 0.905 97 Q CB 0.598 29.098 28.738 -0.397 0.000 1.186 97 Q HN 0.532 nan 8.270 nan 0.000 0.399 98 T N -0.508 113.868 114.554 -0.297 0.000 2.964 98 T HA 0.224 4.574 4.350 -0.000 0.000 0.249 98 T C 0.165 174.691 174.700 -0.291 0.000 1.000 98 T CA -0.061 61.927 62.100 -0.186 0.000 0.992 98 T CB 0.520 69.379 68.868 -0.016 0.000 1.087 98 T HN 0.276 nan 8.240 nan 0.000 0.489 99 V N 2.355 122.027 119.914 -0.403 0.000 2.384 99 V HA 0.486 4.606 4.120 -0.000 0.000 0.287 99 V C -0.752 175.054 176.094 -0.479 0.000 1.020 99 V CA -0.927 61.112 62.300 -0.435 0.000 0.850 99 V CB 0.952 32.299 31.823 -0.794 0.000 0.987 99 V HN 0.396 nan 8.190 nan 0.000 0.436 100 F N 3.950 123.830 119.950 -0.117 0.000 2.871 100 F HA 0.344 4.871 4.527 -0.000 0.000 0.317 100 F C 0.591 176.416 175.800 0.042 0.000 1.193 100 F CA -0.111 57.832 58.000 -0.094 0.000 1.311 100 F CB -0.312 38.458 39.000 -0.382 0.000 1.380 100 F HN 0.586 nan 8.300 nan 0.000 0.557 101 H N -0.556 118.522 119.070 0.013 0.000 2.840 101 H HA 0.242 4.798 4.556 -0.000 0.000 0.340 101 H C -0.614 174.852 175.328 0.231 0.000 1.004 101 H CA -1.252 54.826 56.048 0.049 0.000 1.288 101 H CB 0.891 30.758 29.762 0.174 0.000 1.607 101 H HN 0.084 nan 8.280 nan 0.000 0.522 102 F N 7.707 127.689 119.950 0.055 0.000 2.604 102 F HA 0.078 4.605 4.527 -0.000 0.000 0.393 102 F C -0.427 175.581 175.800 0.348 0.000 1.043 102 F CA 0.770 58.831 58.000 0.102 0.000 1.227 102 F CB 0.064 39.041 39.000 -0.038 0.000 1.016 102 F HN 0.646 nan 8.300 nan 0.000 0.556 103 H N 5.501 124.134 119.070 -0.728 0.000 3.046 103 H HA 0.516 5.072 4.556 0.000 0.000 0.361 103 H C -2.162 172.734 175.328 -0.720 0.000 1.235 103 H CA -1.460 54.293 56.048 -0.493 0.000 1.146 103 H CB 1.132 30.834 29.762 -0.099 0.000 1.859 103 H HN 0.623 nan 8.280 nan 0.000 0.548 104 L N 2.684 123.677 121.223 -0.383 0.000 2.322 104 L HA 0.302 4.642 4.340 -0.000 0.000 0.281 104 L C -0.312 176.443 176.870 -0.192 0.000 1.014 104 L CA -0.386 54.301 54.840 -0.256 0.000 0.815 104 L CB 0.951 43.010 42.059 0.001 0.000 1.247 104 L HN 0.648 nan 8.230 nan 0.000 0.421 105 H N 5.567 124.589 119.070 -0.079 0.000 2.562 105 H HA 0.341 4.897 4.556 -0.000 0.000 0.314 105 H C -0.942 174.346 175.328 -0.067 0.000 1.079 105 H CA -0.587 55.449 56.048 -0.020 0.000 1.349 105 H CB 1.547 31.264 29.762 -0.075 0.000 1.432 105 H HN 0.293 nan 8.280 nan 0.000 0.479 106 L N 5.518 126.798 121.223 0.094 0.000 2.276 106 L HA 0.319 4.659 4.340 -0.000 0.000 0.286 106 L C 0.105 176.834 176.870 -0.235 0.000 1.024 106 L CA 0.056 54.919 54.840 0.038 0.000 0.826 106 L CB 0.670 42.879 42.059 0.251 0.000 1.211 106 L HN 0.475 nan 8.230 nan 0.000 0.422 107 I N 6.127 126.288 120.570 -0.683 0.000 2.405 107 I HA 0.340 4.510 4.170 -0.000 0.000 0.280 107 I C -2.161 173.335 176.117 -1.034 0.000 1.027 107 I CA -1.802 59.060 61.300 -0.729 0.000 1.161 107 I CB 1.677 39.255 38.000 -0.703 0.000 1.300 107 I HN 0.354 nan 8.210 nan 0.000 0.463 108 P HA 0.210 nan 4.420 nan 0.000 0.275 108 P C -0.884 176.104 177.300 -0.520 0.000 1.228 108 P CA -0.431 62.276 63.100 -0.655 0.000 0.786 108 P CB 0.858 32.391 31.700 -0.278 0.000 0.927 109 R N 2.304 122.496 120.500 -0.514 0.000 2.514 109 R HA 0.345 4.685 4.340 -0.000 0.000 0.301 109 R C -0.088 175.915 176.300 -0.495 0.000 0.962 109 R CA -0.487 55.411 56.100 -0.336 0.000 0.882 109 R CB 1.032 31.246 30.300 -0.144 0.000 1.143 109 R HN 0.563 nan 8.270 nan 0.000 0.452 110 Y N -0.858 119.440 120.300 -0.003 0.000 2.494 110 Y HA 0.383 4.933 4.550 -0.000 0.000 0.271 110 Y C 1.251 177.151 175.900 0.000 0.000 1.113 110 Y CA 0.387 58.490 58.100 0.005 0.000 1.240 110 Y CB 1.357 39.813 38.460 -0.006 0.000 1.268 110 Y HN 0.841 nan 8.280 nan 0.000 0.510 111 G N -0.421 108.457 108.800 0.130 0.000 2.344 111 G HA2 0.017 3.977 3.960 -0.000 0.000 0.282 111 G HA3 0.017 3.977 3.960 -0.000 0.000 0.282 111 G C -0.331 174.593 174.900 0.040 0.000 1.281 111 G CA -0.527 44.614 45.100 0.069 0.000 0.877 111 G HN -0.209 nan 8.290 nan 0.000 0.494 112 E N 0.340 120.552 120.200 0.021 0.000 2.267 112 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 112 E C 1.610 178.212 176.600 0.003 0.000 0.998 112 E CA 0.960 57.363 56.400 0.004 0.000 0.830 112 E CB -0.086 29.613 29.700 -0.001 0.000 0.751 112 E HN 0.377 nan 8.360 nan 0.000 0.491 113 N N 1.576 120.284 118.700 0.014 0.000 2.383 113 N HA -0.029 4.711 4.740 -0.000 0.000 0.192 113 N C -0.341 175.180 175.510 0.019 0.000 1.141 113 N CA 0.172 53.227 53.050 0.008 0.000 0.851 113 N CB 0.056 38.543 38.487 0.000 0.000 0.976 113 N HN 0.077 nan 8.380 nan 0.000 0.465 114 D N -0.271 120.149 120.400 0.034 0.000 2.488 114 D HA 0.043 4.683 4.640 -0.000 0.000 0.238 114 D C 1.391 177.706 176.300 0.024 0.000 1.138 114 D CA 0.348 54.377 54.000 0.050 0.000 0.873 114 D CB 0.768 41.600 40.800 0.053 0.000 1.183 114 D HN 0.184 nan 8.370 nan 0.000 0.458 115 G N 1.256 110.078 108.800 0.036 0.000 3.124 115 G HA2 0.065 4.025 3.960 -0.000 0.000 0.212 115 G HA3 0.065 4.025 3.960 -0.000 0.000 0.212 115 G C -0.038 174.899 174.900 0.063 0.000 1.181 115 G CA -0.056 45.063 45.100 0.031 0.000 0.803 115 G HN 0.358 nan 8.290 nan 0.000 0.529 116 F N 0.351 120.240 119.950 -0.103 0.000 2.556 116 F HA 0.705 5.232 4.527 -0.000 0.000 0.314 116 F C -0.218 175.527 175.800 -0.093 0.000 1.106 116 F CA -1.039 56.886 58.000 -0.125 0.000 0.911 116 F CB 2.027 40.907 39.000 -0.200 0.000 1.190 116 F HN 0.062 nan 8.300 nan 0.000 0.448 117 G N 3.035 111.131 108.800 -1.173 0.000 2.746 117 G HA2 0.657 4.617 3.960 -0.000 0.000 0.297 117 G HA3 0.657 4.617 3.960 -0.000 0.000 0.297 117 G C -2.125 172.181 174.900 -0.991 0.000 1.426 117 G CA -0.540 43.999 45.100 -0.935 0.000 0.989 117 G HN 0.968 nan 8.290 nan 0.000 0.520 118 A N 0.898 123.326 122.820 -0.653 0.000 2.290 118 A HA 0.717 5.037 4.320 -0.000 0.000 0.310 118 A C -0.088 177.464 177.584 -0.053 0.000 1.202 118 A CA -0.487 51.399 52.037 -0.252 0.000 0.837 118 A CB 1.280 20.251 19.000 -0.047 0.000 1.139 118 A HN 1.064 nan 8.150 nan 0.000 0.509 119 V N 3.697 123.633 119.914 0.036 0.000 2.406 119 V HA 0.273 4.393 4.120 -0.000 0.000 0.272 119 V C -0.442 175.782 176.094 0.216 0.000 1.043 119 V CA -0.268 62.081 62.300 0.081 0.000 0.915 119 V CB 0.720 32.563 31.823 0.033 0.000 0.988 119 V HN 0.850 nan 8.190 nan 0.000 0.466 120 W N 6.187 127.467 121.300 -0.035 0.000 2.715 120 W HA 0.587 5.246 4.660 -0.000 0.000 0.331 120 W C -0.851 175.652 176.519 -0.027 0.000 1.031 120 W CA -0.997 56.337 57.345 -0.018 0.000 1.237 120 W CB 2.000 31.447 29.460 -0.021 0.000 1.378 120 W HN 0.484 nan 8.180 nan 0.000 0.454 121 K N 4.085 124.298 120.400 -0.312 0.000 2.559 121 K HA 0.275 4.595 4.320 -0.000 0.000 0.249 121 K C -0.570 175.750 176.600 -0.467 0.000 0.958 121 K CA -0.206 55.908 56.287 -0.289 0.000 0.901 121 K CB 1.680 34.059 32.500 -0.202 0.000 1.124 121 K HN 0.254 nan 8.250 nan 0.000 0.437 122 S N 2.978 118.471 115.700 -0.346 0.000 2.576 122 S HA 0.172 4.642 4.470 -0.000 0.000 0.276 122 S C -0.105 174.260 174.600 -0.392 0.000 1.339 122 S CA -0.115 57.932 58.200 -0.255 0.000 1.039 122 S CB 0.272 63.440 63.200 -0.054 0.000 0.902 122 S HN 0.735 nan 8.310 nan 0.000 0.516 123 H N 2.937 122.004 119.070 -0.005 0.000 2.665 123 H HA 0.131 4.687 4.556 -0.000 0.000 0.248 123 H C 1.396 176.819 175.328 0.159 0.000 1.175 123 H CA 0.202 56.290 56.048 0.066 0.000 0.952 123 H CB 0.328 30.152 29.762 0.104 0.000 1.883 123 H HN 0.858 nan 8.280 nan 0.000 0.623 124 Q N 0.430 120.335 119.800 0.175 0.000 2.197 124 Q HA -0.162 4.178 4.340 -0.000 0.000 0.207 124 Q C 0.854 176.961 176.000 0.178 0.000 0.984 124 Q CA 1.457 57.364 55.803 0.174 0.000 0.869 124 Q CB 0.002 28.797 28.738 0.095 0.000 0.906 124 Q HN 0.091 nan 8.270 nan 0.000 0.426 125 N N 1.174 119.944 118.700 0.117 0.000 2.309 125 N HA -0.110 4.630 4.740 -0.000 0.000 0.182 125 N C 0.799 176.338 175.510 0.049 0.000 1.018 125 N CA 1.299 54.392 53.050 0.072 0.000 0.876 125 N CB 0.016 38.526 38.487 0.038 0.000 0.972 125 N HN 0.544 nan 8.380 nan 0.000 0.434 126 E N -0.776 119.448 120.200 0.040 0.000 2.502 126 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 126 E C -0.464 175.912 176.600 -0.373 0.000 1.062 126 E CA 0.250 56.550 56.400 -0.166 0.000 0.867 126 E CB 0.134 29.685 29.700 -0.248 0.000 0.888 126 E HN 0.370 nan 8.360 nan 0.000 0.510 127 Y N -0.488 119.824 120.300 0.020 0.000 2.446 127 Y HA 0.291 4.840 4.550 -0.000 0.000 0.345 127 Y C 0.595 176.502 175.900 0.011 0.000 0.984 127 Y CA -0.904 57.203 58.100 0.012 0.000 1.058 127 Y CB 1.941 40.408 38.460 0.012 0.000 1.220 127 Y HN -0.258 nan 8.280 nan 0.000 0.455 131 N N 1.815 120.561 118.700 0.077 0.000 2.084 131 N HA -0.063 4.677 4.740 -0.000 0.000 0.190 131 N C 2.149 177.716 175.510 0.096 0.000 1.030 131 N CA 1.488 54.608 53.050 0.116 0.000 0.849 131 N CB -0.412 38.204 38.487 0.215 0.000 1.012 131 N HN 0.235 nan 8.380 nan 0.000 0.423 132 L N 0.807 122.073 121.223 0.071 0.000 2.046 132 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 132 L C 2.316 179.185 176.870 -0.001 0.000 1.077 132 L CA 1.024 55.864 54.840 -0.000 0.000 0.747 132 L CB -0.373 41.678 42.059 -0.014 0.000 0.896 132 L HN 0.141 nan 8.230 nan 0.000 0.432 133 Q N -0.186 119.622 119.800 0.014 0.000 2.119 133 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 133 Q C 2.028 178.034 176.000 0.010 0.000 0.972 133 Q CA 1.149 56.957 55.803 0.009 0.000 0.847 133 Q CB -0.501 28.244 28.738 0.012 0.000 0.903 133 Q HN 0.499 nan 8.270 nan 0.000 0.433 134 N N 0.761 119.472 118.700 0.018 0.000 2.084 134 N HA -0.075 4.665 4.740 -0.000 0.000 0.190 134 N C 1.967 177.485 175.510 0.014 0.000 1.030 134 N CA 0.895 53.956 53.050 0.018 0.000 0.849 134 N CB -0.288 38.215 38.487 0.026 0.000 1.012 134 N HN 0.255 nan 8.380 nan 0.000 0.423 135 I N 0.831 121.410 120.570 0.014 0.000 2.179 135 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 135 I C 2.255 178.367 176.117 -0.009 0.000 1.088 135 I CA 1.123 62.424 61.300 0.001 0.000 1.357 135 I CB -0.353 37.636 38.000 -0.018 0.000 1.051 135 I HN 0.069 nan 8.210 nan 0.000 0.409 136 A N -0.222 122.589 122.820 -0.015 0.000 1.933 136 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 136 A C 2.494 180.074 177.584 -0.006 0.000 1.175 136 A CA 2.218 54.246 52.037 -0.014 0.000 0.628 136 A CB -0.768 18.223 19.000 -0.015 0.000 0.814 136 A HN 0.421 nan 8.150 nan 0.000 0.444 137 S N -0.465 115.233 115.700 -0.002 0.000 2.383 137 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 137 S C 2.225 176.825 174.600 0.000 0.000 1.026 137 S CA 2.393 60.593 58.200 -0.000 0.000 0.981 137 S CB -0.710 62.491 63.200 0.002 0.000 0.818 137 S HN 0.830 nan 8.310 nan 0.000 0.472 138 T N -0.159 114.396 114.554 0.001 0.000 2.904 138 T HA 0.120 4.470 4.350 -0.000 0.000 0.267 138 T C 1.845 176.545 174.700 0.000 0.000 1.059 138 T CA 0.996 63.097 62.100 0.001 0.000 1.137 138 T CB -0.570 68.300 68.868 0.003 0.000 0.879 138 T HN 0.451 nan 8.240 nan 0.000 0.467 139 I N 1.830 122.399 120.570 -0.000 0.000 2.202 139 I HA -0.050 4.120 4.170 -0.000 0.000 0.242 139 I C 3.261 179.378 176.117 0.000 0.000 1.091 139 I CA 1.156 62.456 61.300 0.001 0.000 1.368 139 I CB -0.694 37.306 38.000 -0.001 0.000 1.058 139 I HN 0.353 nan 8.210 nan 0.000 0.410 140 A N 1.172 123.991 122.820 -0.002 0.000 1.908 140 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 140 A C 1.928 179.511 177.584 -0.002 0.000 1.181 140 A CA 2.102 54.138 52.037 -0.003 0.000 0.627 140 A CB -0.741 18.257 19.000 -0.003 0.000 0.818 140 A HN 0.422 nan 8.150 nan 0.000 0.445 141 N N -0.019 118.681 118.700 -0.002 0.000 2.520 141 N HA -0.014 4.726 4.740 -0.000 0.000 0.185 141 N C 1.434 176.943 175.510 -0.002 0.000 1.068 141 N CA 1.155 54.204 53.050 -0.002 0.000 0.911 141 N CB -0.168 38.318 38.487 -0.001 0.000 0.961 141 N HN 0.407 nan 8.380 nan 0.000 0.446 142 S N -0.463 115.237 115.700 -0.001 0.000 2.503 142 S HA 0.139 4.609 4.470 -0.000 0.000 0.217 142 S C 0.526 175.127 174.600 0.000 0.000 0.999 142 S CA -0.248 57.951 58.200 -0.001 0.000 0.914 142 S CB 0.553 63.752 63.200 -0.000 0.000 0.782 142 S HN -0.024 nan 8.310 nan 0.000 0.520 143 V N 3.620 123.534 119.914 0.000 0.000 2.434 143 V HA 0.069 4.189 4.120 -0.000 0.000 0.281 143 V C 0.465 176.558 176.094 -0.003 0.000 1.005 143 V CA 0.322 62.622 62.300 -0.000 0.000 1.089 143 V CB -0.126 31.695 31.823 -0.003 0.000 0.978 143 V HN 0.252 nan 8.190 nan 0.000 0.474 144 K N 0.000 120.399 120.400 -0.002 0.000 2.780 144 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 144 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 144 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543