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 1yku_1_B DATA FIRST_RESID 5 DATA SEQUENCE KCLLCRYLKE RQEKFISDWK KKVIIRERDP YKEEIIKNGE HLLSAFIMYL DATA SEQUENCE KEEISLQEIE ITSKKIARER IDAKVNIAEF IHNTNVAKIE IMNILTLLNP DATA SEQUENCE DLQQYQALVK KINQFFDHLI YYTVHSYYEQ KA 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.577 176.600 -0.039 0.000 0.988 5 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 5 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 6 C N 1.957 121.236 119.300 -0.035 0.000 3.296 6 C HA 0.269 4.731 4.460 0.004 0.000 0.317 6 C C 1.097 176.081 174.990 -0.011 0.000 1.040 6 C CA -0.736 58.259 59.018 -0.038 0.000 1.352 6 C CB -0.257 27.438 27.740 -0.074 0.000 1.797 6 C HN 0.511 nan 8.230 nan 0.000 0.552 7 L N 3.217 124.446 121.223 0.009 0.000 2.131 7 L HA 0.010 4.352 4.340 0.004 0.000 0.210 7 L C 2.029 178.941 176.870 0.069 0.000 1.092 7 L CA 1.829 56.693 54.840 0.040 0.000 0.759 7 L CB -0.579 41.504 42.059 0.040 0.000 0.903 7 L HN 0.767 nan 8.230 nan 0.000 0.435 8 L N -1.172 120.076 121.223 0.041 0.000 2.083 8 L HA -0.224 4.118 4.340 0.004 0.000 0.209 8 L C 2.512 179.434 176.870 0.087 0.000 1.083 8 L CA 1.794 56.670 54.840 0.060 0.000 0.752 8 L CB -0.824 41.255 42.059 0.033 0.000 0.899 8 L HN 0.321 nan 8.230 nan 0.000 0.433 9 C N -0.352 118.957 119.300 0.015 0.000 2.432 9 C HA -0.087 4.375 4.460 0.004 0.000 0.277 9 C C 2.779 177.777 174.990 0.013 0.000 1.249 9 C CA 0.492 59.496 59.018 -0.023 0.000 1.725 9 C CB -1.099 26.591 27.740 -0.083 0.000 2.028 9 C HN 0.495 nan 8.230 nan 0.000 0.477 10 R N -0.234 120.284 120.500 0.030 0.000 2.073 10 R HA -0.144 4.198 4.340 0.004 0.000 0.234 10 R C 2.124 178.454 176.300 0.050 0.000 1.134 10 R CA 1.662 57.779 56.100 0.029 0.000 0.952 10 R CB -1.072 29.247 30.300 0.032 0.000 0.850 10 R HN 0.737 nan 8.270 nan 0.000 0.433 11 Y N 1.752 122.050 120.300 -0.004 0.000 2.097 11 Y HA -0.240 4.313 4.550 0.004 0.000 0.282 11 Y C 2.291 178.194 175.900 0.006 0.000 1.152 11 Y CA 1.758 59.865 58.100 0.012 0.000 1.136 11 Y CB -0.423 38.053 38.460 0.027 0.000 0.975 11 Y HN -0.064 nan 8.280 nan 0.000 0.498 12 L N 0.250 121.596 121.223 0.206 0.000 2.083 12 L HA -0.224 4.118 4.340 0.004 0.000 0.209 12 L C 2.592 179.434 176.870 -0.046 0.000 1.083 12 L CA 1.748 56.625 54.840 0.062 0.000 0.752 12 L CB -0.571 41.500 42.059 0.020 0.000 0.899 12 L HN 0.190 nan 8.230 nan 0.000 0.433 13 K N 0.363 120.739 120.400 -0.040 0.000 2.057 13 K HA -0.261 4.061 4.320 0.004 0.000 0.207 13 K C 2.099 178.660 176.600 -0.063 0.000 1.049 13 K CA 1.771 58.026 56.287 -0.052 0.000 0.931 13 K CB 0.084 32.558 32.500 -0.045 0.000 0.714 13 K HN 0.086 nan 8.250 nan 0.000 0.440 14 E N 0.462 120.607 120.200 -0.091 0.000 2.152 14 E HA -0.087 4.265 4.350 0.004 0.000 0.192 14 E C 1.212 177.737 176.600 -0.124 0.000 0.983 14 E CA 1.129 57.465 56.400 -0.107 0.000 0.818 14 E CB 0.240 29.863 29.700 -0.129 0.000 0.758 14 E HN 0.113 nan 8.360 nan 0.000 0.467 15 R N 0.253 120.647 120.500 -0.176 0.000 2.427 15 R HA 0.177 4.520 4.340 0.004 0.000 0.262 15 R C 1.556 177.862 176.300 0.010 0.000 0.943 15 R CA 0.035 56.051 56.100 -0.139 0.000 1.081 15 R CB 0.135 30.242 30.300 -0.322 0.000 1.166 15 R HN 0.360 nan 8.270 nan 0.000 0.534 16 Q N 0.986 120.786 119.800 -0.001 0.000 2.062 16 Q HA -0.226 4.116 4.340 0.004 0.000 0.209 16 Q C 1.390 177.455 176.000 0.109 0.000 0.996 16 Q CA 1.961 57.785 55.803 0.034 0.000 0.859 16 Q CB 0.045 28.780 28.738 -0.005 0.000 0.920 16 Q HN 0.440 nan 8.270 nan 0.000 0.415 17 E N 0.456 120.702 120.200 0.077 0.000 2.077 17 E HA -0.192 4.160 4.350 0.004 0.000 0.193 17 E C 1.948 178.618 176.600 0.116 0.000 0.989 17 E CA 0.891 57.345 56.400 0.091 0.000 0.800 17 E CB -0.082 29.653 29.700 0.057 0.000 0.746 17 E HN 0.199 nan 8.360 nan 0.000 0.452 18 K N 0.595 121.057 120.400 0.104 0.000 2.057 18 K HA -0.172 4.151 4.320 0.004 0.000 0.207 18 K C 2.025 178.719 176.600 0.156 0.000 1.049 18 K CA 1.012 57.362 56.287 0.105 0.000 0.931 18 K CB -0.177 32.367 32.500 0.074 0.000 0.714 18 K HN 0.056 nan 8.250 nan 0.000 0.440 19 F N 1.593 121.580 119.950 0.062 0.000 2.095 19 F HA -0.235 4.294 4.527 0.004 0.000 0.298 19 F C 1.859 177.737 175.800 0.130 0.000 1.104 19 F CA 1.283 59.335 58.000 0.088 0.000 1.232 19 F CB -0.014 39.019 39.000 0.055 0.000 0.987 19 F HN -0.015 nan 8.300 nan 0.000 0.475 20 I N -0.429 120.357 120.570 0.360 0.000 2.252 20 I HA -0.252 3.920 4.170 0.004 0.000 0.245 20 I C 2.703 179.002 176.117 0.303 0.000 1.102 20 I CA 1.602 63.112 61.300 0.350 0.000 1.385 20 I CB -1.677 36.490 38.000 0.277 0.000 1.064 20 I HN 0.261 nan 8.210 nan 0.000 0.414 21 S N 0.809 116.617 115.700 0.181 0.000 2.368 21 S HA -0.205 4.268 4.470 0.004 0.000 0.225 21 S C 1.667 176.310 174.600 0.071 0.000 1.030 21 S CA 1.767 60.037 58.200 0.117 0.000 0.999 21 S CB -0.137 63.111 63.200 0.081 0.000 0.844 21 S HN 0.358 nan 8.310 nan 0.000 0.459 22 D N -0.072 120.350 120.400 0.038 0.000 2.117 22 D HA -0.081 4.561 4.640 0.004 0.000 0.197 22 D C 1.355 177.641 176.300 -0.025 0.000 0.987 22 D CA 1.069 55.056 54.000 -0.021 0.000 0.829 22 D CB -0.542 40.215 40.800 -0.072 0.000 0.961 22 D HN 0.695 nan 8.370 nan 0.000 0.460 23 W N 2.330 123.482 121.300 -0.247 0.000 2.358 23 W HA -0.143 4.519 4.660 0.003 0.000 0.303 23 W C 2.196 178.650 176.519 -0.108 0.000 1.208 23 W CA 1.505 58.714 57.345 -0.226 0.000 1.274 23 W CB -0.161 29.149 29.460 -0.250 0.000 1.138 23 W HN -0.153 nan 8.180 nan 0.000 0.515 24 K N 0.689 121.030 120.400 -0.098 0.000 2.160 24 K HA -0.250 4.072 4.320 0.004 0.000 0.206 24 K C 1.823 178.266 176.600 -0.262 0.000 1.047 24 K CA 2.045 58.159 56.287 -0.289 0.000 0.930 24 K CB -0.224 32.253 32.500 -0.039 0.000 0.720 24 K HN 0.153 nan 8.250 nan 0.000 0.450 25 K N -0.074 120.231 120.400 -0.159 0.000 2.365 25 K HA -0.055 4.268 4.320 0.004 0.000 0.199 25 K C 1.485 177.999 176.600 -0.144 0.000 1.045 25 K CA 0.911 57.125 56.287 -0.123 0.000 0.962 25 K CB 0.212 32.671 32.500 -0.068 0.000 0.759 25 K HN 0.098 nan 8.250 nan 0.000 0.469 26 K N 0.551 120.825 120.400 -0.210 0.000 2.360 26 K HA 0.063 4.386 4.320 0.004 0.000 0.196 26 K C 0.410 176.870 176.600 -0.234 0.000 1.049 26 K CA -0.043 56.142 56.287 -0.169 0.000 1.049 26 K CB 0.868 33.290 32.500 -0.130 0.000 0.881 26 K HN -0.006 nan 8.250 nan 0.000 0.542 27 V N -0.585 119.067 119.914 -0.436 0.000 3.170 27 V HA 0.385 4.507 4.120 0.004 0.000 0.309 27 V C 0.171 176.102 176.094 -0.271 0.000 1.071 27 V CA -0.974 61.013 62.300 -0.522 0.000 1.063 27 V CB 1.071 32.388 31.823 -0.843 0.000 1.123 27 V HN -0.020 nan 8.190 nan 0.000 0.464 28 I N 2.781 123.231 120.570 -0.200 0.000 2.291 28 I HA 0.453 4.625 4.170 0.004 0.000 0.290 28 I C -0.446 175.626 176.117 -0.074 0.000 1.050 28 I CA 0.246 61.516 61.300 -0.051 0.000 1.245 28 I CB 0.365 38.412 38.000 0.078 0.000 1.405 28 I HN 0.470 nan 8.210 nan 0.000 0.478 29 I N 6.508 127.034 120.570 -0.072 0.000 2.468 29 I HA 0.369 4.541 4.170 0.004 0.000 0.285 29 I C -0.130 175.974 176.117 -0.021 0.000 1.039 29 I CA -0.670 60.603 61.300 -0.046 0.000 1.074 29 I CB 1.587 39.543 38.000 -0.074 0.000 1.228 29 I HN 0.486 nan 8.210 nan 0.000 0.436 30 R N 3.509 124.010 120.500 0.001 0.000 2.390 30 R HA 0.123 4.465 4.340 0.004 0.000 0.291 30 R C 0.902 177.202 176.300 0.000 0.000 1.070 30 R CA -0.385 55.717 56.100 0.003 0.000 1.014 30 R CB 1.105 31.414 30.300 0.015 0.000 1.007 30 R HN 0.510 nan 8.270 nan 0.000 0.466 31 E N 2.702 122.899 120.200 -0.005 0.000 2.153 31 E HA -0.212 4.140 4.350 0.004 0.000 0.194 31 E C 1.543 178.138 176.600 -0.009 0.000 0.988 31 E CA 1.493 57.888 56.400 -0.008 0.000 0.811 31 E CB 0.177 29.872 29.700 -0.009 0.000 0.746 31 E HN 0.542 nan 8.360 nan 0.000 0.466 32 R N 0.243 120.739 120.500 -0.006 0.000 2.316 32 R HA -0.007 4.335 4.340 0.004 0.000 0.202 32 R C 0.232 176.524 176.300 -0.014 0.000 1.029 32 R CA 0.683 56.777 56.100 -0.010 0.000 1.018 32 R CB -0.232 30.066 30.300 -0.004 0.000 0.888 32 R HN -0.015 nan 8.270 nan 0.000 0.471 33 D N 2.602 123.001 120.400 -0.002 0.000 2.401 33 D HA 0.031 4.673 4.640 0.004 0.000 0.254 33 D C -1.350 174.924 176.300 -0.044 0.000 1.192 33 D CA -2.152 51.856 54.000 0.012 0.000 0.885 33 D CB 1.557 42.386 40.800 0.049 0.000 1.147 33 D HN 0.062 nan 8.370 nan 0.000 0.478 34 P HA -0.106 nan 4.420 nan 0.000 0.226 34 P C 0.239 177.225 177.300 -0.524 0.000 1.153 34 P CA 0.860 63.749 63.100 -0.352 0.000 0.777 34 P CB 0.002 31.407 31.700 -0.492 0.000 0.794 35 Y N 0.232 120.548 120.300 0.028 0.000 2.696 35 Y HA 0.205 4.757 4.550 0.004 0.000 0.260 35 Y C 2.106 178.032 175.900 0.044 0.000 1.165 35 Y CA -0.612 57.509 58.100 0.035 0.000 1.189 35 Y CB 0.101 38.584 38.460 0.039 0.000 1.180 35 Y HN -0.052 nan 8.280 nan 0.000 0.538 36 K N -0.355 120.108 120.400 0.104 0.000 2.147 36 K HA -0.192 4.131 4.320 0.004 0.000 0.205 36 K C 0.893 177.553 176.600 0.099 0.000 1.049 36 K CA 1.956 58.295 56.287 0.088 0.000 0.936 36 K CB -0.025 32.497 32.500 0.037 0.000 0.722 36 K HN 0.217 nan 8.250 nan 0.000 0.446 37 E N 1.126 121.383 120.200 0.095 0.000 2.107 37 E HA -0.098 4.255 4.350 0.004 0.000 0.191 37 E C 1.935 178.617 176.600 0.136 0.000 0.982 37 E CA 0.943 57.403 56.400 0.099 0.000 0.809 37 E CB 0.018 29.762 29.700 0.074 0.000 0.756 37 E HN 0.303 nan 8.360 nan 0.000 0.459 38 E N 0.333 120.635 120.200 0.168 0.000 2.204 38 E HA -0.117 4.235 4.350 0.004 0.000 0.194 38 E C 2.091 178.796 176.600 0.175 0.000 0.989 38 E CA 0.530 57.030 56.400 0.167 0.000 0.824 38 E CB -0.130 29.684 29.700 0.190 0.000 0.756 38 E HN 0.374 nan 8.360 nan 0.000 0.477 39 I N 0.936 121.625 120.570 0.198 0.000 2.163 39 I HA -0.287 3.886 4.170 0.004 0.000 0.243 39 I C 2.109 178.429 176.117 0.339 0.000 1.085 39 I CA 0.814 62.263 61.300 0.247 0.000 1.347 39 I CB -0.285 37.835 38.000 0.200 0.000 1.044 39 I HN 0.084 nan 8.210 nan 0.000 0.408 40 I N 0.897 121.643 120.570 0.293 0.000 2.179 40 I HA -0.260 3.912 4.170 0.004 0.000 0.242 40 I C 2.435 178.708 176.117 0.260 0.000 1.088 40 I CA 1.655 63.165 61.300 0.350 0.000 1.357 40 I CB -1.369 36.776 38.000 0.242 0.000 1.051 40 I HN 0.272 nan 8.210 nan 0.000 0.409 41 K N 0.658 121.171 120.400 0.189 0.000 2.057 41 K HA -0.155 4.167 4.320 0.004 0.000 0.207 41 K C 1.855 178.548 176.600 0.156 0.000 1.049 41 K CA 1.182 57.558 56.287 0.148 0.000 0.931 41 K CB -0.232 32.334 32.500 0.110 0.000 0.714 41 K HN 0.344 nan 8.250 nan 0.000 0.440 42 N N 0.662 119.459 118.700 0.162 0.000 2.120 42 N HA -0.120 4.622 4.740 0.004 0.000 0.188 42 N C 1.956 177.570 175.510 0.175 0.000 1.024 42 N CA 1.425 54.572 53.050 0.163 0.000 0.852 42 N CB -0.696 37.888 38.487 0.162 0.000 1.003 42 N HN 0.315 nan 8.380 nan 0.000 0.424 43 G N 1.131 110.022 108.800 0.152 0.000 2.418 43 G HA2 -0.236 3.727 3.960 0.004 0.000 0.217 43 G HA3 -0.236 3.727 3.960 0.004 0.000 0.217 43 G C 1.467 176.319 174.900 -0.080 0.000 1.158 43 G CA 0.663 45.704 45.100 -0.099 0.000 0.771 43 G HN 0.371 nan 8.290 nan 0.000 0.545 44 E N -0.490 119.736 120.200 0.044 0.000 2.077 44 E HA -0.165 4.188 4.350 0.004 0.000 0.193 44 E C 2.141 178.778 176.600 0.061 0.000 0.989 44 E CA 1.209 57.641 56.400 0.053 0.000 0.800 44 E CB -0.231 29.528 29.700 0.099 0.000 0.746 44 E HN 0.688 nan 8.360 nan 0.000 0.452 45 H N 0.511 119.596 119.070 0.024 0.000 2.357 45 H HA -0.029 4.529 4.556 0.004 0.000 0.301 45 H C 1.907 177.258 175.328 0.039 0.000 1.082 45 H CA 1.362 57.428 56.048 0.031 0.000 1.342 45 H CB -0.022 29.763 29.762 0.040 0.000 1.389 45 H HN 0.039 nan 8.280 nan 0.000 0.511 46 L N -0.390 120.886 121.223 0.089 0.000 2.217 46 L HA -0.078 4.264 4.340 0.004 0.000 0.211 46 L C 2.232 179.104 176.870 0.004 0.000 1.107 46 L CA 0.370 55.269 54.840 0.099 0.000 0.783 46 L CB -0.217 41.957 42.059 0.192 0.000 0.919 46 L HN 0.318 nan 8.230 nan 0.000 0.442 47 L N -0.757 120.413 121.223 -0.089 0.000 2.056 47 L HA -0.156 4.186 4.340 0.004 0.000 0.207 47 L C 2.560 179.360 176.870 -0.117 0.000 1.078 47 L CA 1.754 56.495 54.840 -0.164 0.000 0.749 47 L CB -0.576 41.349 42.059 -0.223 0.000 0.901 47 L HN 0.065 nan 8.230 nan 0.000 0.433 48 S N -0.068 115.559 115.700 -0.121 0.000 2.370 48 S HA -0.192 4.280 4.470 0.004 0.000 0.226 48 S C 2.089 176.605 174.600 -0.141 0.000 1.033 48 S CA 1.230 59.353 58.200 -0.129 0.000 1.011 48 S CB -0.653 62.463 63.200 -0.139 0.000 0.852 48 S HN 0.686 nan 8.310 nan 0.000 0.457 49 A N 0.749 123.474 122.820 -0.158 0.000 1.933 49 A HA -0.059 4.263 4.320 0.004 0.000 0.218 49 A C 1.891 179.446 177.584 -0.048 0.000 1.175 49 A CA 1.358 53.361 52.037 -0.058 0.000 0.628 49 A CB -0.863 18.158 19.000 0.035 0.000 0.814 49 A HN 0.531 nan 8.150 nan 0.000 0.444 50 F N 0.686 120.368 119.950 -0.445 0.000 2.095 50 F HA -0.203 4.326 4.527 0.003 0.000 0.298 50 F C 1.933 177.484 175.800 -0.416 0.000 1.104 50 F CA 1.975 59.419 58.000 -0.928 0.000 1.232 50 F CB -0.183 38.121 39.000 -1.161 0.000 0.987 50 F HN 0.191 nan 8.300 nan 0.000 0.475 51 I N 0.116 120.498 120.570 -0.313 0.000 2.179 51 I HA -0.374 3.799 4.170 0.004 0.000 0.242 51 I C 2.443 178.394 176.117 -0.276 0.000 1.088 51 I CA 1.708 62.824 61.300 -0.308 0.000 1.357 51 I CB -0.482 37.431 38.000 -0.145 0.000 1.051 51 I HN 0.221 nan 8.210 nan 0.000 0.409 52 M N -0.868 118.626 119.600 -0.177 0.000 2.159 52 M HA -0.254 4.229 4.480 0.004 0.000 0.263 52 M C 2.487 178.725 176.300 -0.104 0.000 1.063 52 M CA 1.919 57.151 55.300 -0.114 0.000 1.110 52 M CB -0.645 31.920 32.600 -0.058 0.000 1.374 52 M HN 0.237 nan 8.290 nan 0.000 0.411 53 Y N 1.378 121.533 120.300 -0.240 0.000 2.181 53 Y HA -0.158 4.395 4.550 0.004 0.000 0.288 53 Y C 1.947 177.680 175.900 -0.279 0.000 1.146 53 Y CA 1.476 59.456 58.100 -0.200 0.000 1.164 53 Y CB -0.324 38.071 38.460 -0.109 0.000 0.982 53 Y HN 0.077 nan 8.280 nan 0.000 0.515 54 L N 0.014 120.934 121.223 -0.504 0.000 2.131 54 L HA -0.238 4.104 4.340 0.004 0.000 0.210 54 L C 2.025 178.675 176.870 -0.366 0.000 1.092 54 L CA 1.625 56.155 54.840 -0.516 0.000 0.759 54 L CB -0.438 41.294 42.059 -0.545 0.000 0.903 54 L HN 0.160 nan 8.230 nan 0.000 0.435 55 K N 0.077 120.303 120.400 -0.289 0.000 2.487 55 K HA 0.007 4.329 4.320 0.004 0.000 0.192 55 K C -0.079 176.408 176.600 -0.188 0.000 1.027 55 K CA 0.075 56.242 56.287 -0.200 0.000 1.054 55 K CB 0.238 32.648 32.500 -0.150 0.000 0.824 55 K HN 0.236 nan 8.250 nan 0.000 0.510 56 E N 0.125 120.176 120.200 -0.248 0.000 2.694 56 E HA -0.208 4.144 4.350 0.004 0.000 0.272 56 E C 0.141 176.672 176.600 -0.116 0.000 1.040 56 E CA 0.262 56.533 56.400 -0.215 0.000 0.809 56 E CB -0.973 28.614 29.700 -0.189 0.000 1.389 56 E HN 0.295 nan 8.360 nan 0.000 0.413 57 E N -0.467 119.680 120.200 -0.089 0.000 2.460 57 E HA 0.131 4.483 4.350 0.004 0.000 0.200 57 E C 1.121 177.716 176.600 -0.007 0.000 1.011 57 E CA 0.669 57.040 56.400 -0.047 0.000 0.912 57 E CB 0.463 30.131 29.700 -0.054 0.000 0.953 57 E HN 0.581 nan 8.360 nan 0.000 0.494 58 I N -2.208 118.383 120.570 0.035 0.000 3.042 58 I HA 0.446 4.618 4.170 0.004 0.000 0.310 58 I C -0.005 176.204 176.117 0.154 0.000 1.117 58 I CA -1.129 60.219 61.300 0.079 0.000 1.003 58 I CB 2.188 40.241 38.000 0.088 0.000 1.228 58 I HN -0.252 nan 8.210 nan 0.000 0.443 59 S N 3.299 119.066 115.700 0.112 0.000 2.687 59 S HA 0.502 4.975 4.470 0.004 0.000 0.283 59 S C 0.810 175.445 174.600 0.059 0.000 1.170 59 S CA -0.867 57.409 58.200 0.126 0.000 1.008 59 S CB 1.571 64.798 63.200 0.045 0.000 1.026 59 S HN 0.783 nan 8.310 nan 0.000 0.541 60 L N 1.233 122.434 121.223 -0.037 0.000 2.191 60 L HA -0.159 4.183 4.340 0.004 0.000 0.212 60 L C 2.990 179.784 176.870 -0.126 0.000 1.103 60 L CA 1.216 55.928 54.840 -0.214 0.000 0.769 60 L CB -0.688 41.124 42.059 -0.411 0.000 0.908 60 L HN 0.817 nan 8.230 nan 0.000 0.438 61 Q N 0.505 120.244 119.800 -0.101 0.000 2.234 61 Q HA -0.256 4.086 4.340 0.004 0.000 0.206 61 Q C 1.363 177.315 176.000 -0.080 0.000 0.980 61 Q CA 1.607 57.363 55.803 -0.078 0.000 0.869 61 Q CB -0.528 28.178 28.738 -0.054 0.000 0.912 61 Q HN 0.608 nan 8.270 nan 0.000 0.436 62 E N 1.183 121.356 120.200 -0.045 0.000 2.409 62 E HA -0.064 4.288 4.350 0.004 0.000 0.198 62 E C 1.967 178.554 176.600 -0.020 0.000 1.024 62 E CA 0.959 57.348 56.400 -0.018 0.000 0.861 62 E CB -0.232 29.479 29.700 0.018 0.000 0.788 62 E HN 0.697 nan 8.360 nan 0.000 0.521 63 I N -2.212 118.312 120.570 -0.076 0.000 3.793 63 I HA 0.077 4.249 4.170 0.004 0.000 0.315 63 I C 1.435 177.449 176.117 -0.172 0.000 1.275 63 I CA 0.313 61.559 61.300 -0.090 0.000 1.214 63 I CB 0.103 37.989 38.000 -0.190 0.000 1.018 63 I HN -0.130 nan 8.210 nan 0.000 0.439 64 E N 1.780 121.818 120.200 -0.270 0.000 2.150 64 E HA -0.164 4.188 4.350 0.004 0.000 0.193 64 E C 2.201 178.689 176.600 -0.188 0.000 0.985 64 E CA 1.334 57.448 56.400 -0.477 0.000 0.814 64 E CB -0.069 29.172 29.700 -0.764 0.000 0.752 64 E HN 0.674 nan 8.360 nan 0.000 0.466 65 I N 1.090 121.600 120.570 -0.100 0.000 2.208 65 I HA -0.295 3.878 4.170 0.004 0.000 0.245 65 I C 1.889 177.975 176.117 -0.052 0.000 1.097 65 I CA 1.383 62.655 61.300 -0.048 0.000 1.363 65 I CB -0.020 37.959 38.000 -0.035 0.000 1.051 65 I HN 0.077 nan 8.210 nan 0.000 0.413 66 T N -0.406 114.117 114.554 -0.051 0.000 2.857 66 T HA -0.158 4.195 4.350 0.004 0.000 0.266 66 T C 2.044 176.720 174.700 -0.041 0.000 1.048 66 T CA 1.507 63.578 62.100 -0.049 0.000 1.139 66 T CB -0.305 68.580 68.868 0.028 0.000 0.874 66 T HN 0.497 nan 8.240 nan 0.000 0.455 67 S N 1.183 116.857 115.700 -0.043 0.000 2.368 67 S HA -0.140 4.332 4.470 0.004 0.000 0.225 67 S C 1.988 176.582 174.600 -0.010 0.000 1.030 67 S CA 1.215 59.399 58.200 -0.026 0.000 0.999 67 S CB -0.220 62.999 63.200 0.033 0.000 0.844 67 S HN 0.469 nan 8.310 nan 0.000 0.459 68 K N 0.854 121.277 120.400 0.038 0.000 2.097 68 K HA -0.052 4.271 4.320 0.004 0.000 0.205 68 K C 2.368 178.936 176.600 -0.053 0.000 1.050 68 K CA 1.275 57.573 56.287 0.019 0.000 0.938 68 K CB -0.167 32.365 32.500 0.054 0.000 0.718 68 K HN 0.410 nan 8.250 nan 0.000 0.442 69 K N 1.509 121.869 120.400 -0.068 0.000 2.026 69 K HA -0.132 4.191 4.320 0.004 0.000 0.208 69 K C 2.032 178.553 176.600 -0.132 0.000 1.048 69 K CA 1.260 57.485 56.287 -0.104 0.000 0.929 69 K CB -0.093 32.348 32.500 -0.099 0.000 0.713 69 K HN 0.022 nan 8.250 nan 0.000 0.439 70 I N 1.321 121.821 120.570 -0.117 0.000 2.163 70 I HA -0.308 3.864 4.170 0.004 0.000 0.243 70 I C 2.574 178.598 176.117 -0.155 0.000 1.085 70 I CA 1.411 62.629 61.300 -0.137 0.000 1.347 70 I CB -0.440 37.451 38.000 -0.182 0.000 1.044 70 I HN 0.306 nan 8.210 nan 0.000 0.408 71 A N 1.613 124.343 122.820 -0.150 0.000 1.883 71 A HA -0.259 4.063 4.320 0.004 0.000 0.217 71 A C 2.386 179.940 177.584 -0.050 0.000 1.186 71 A CA 2.210 54.210 52.037 -0.060 0.000 0.624 71 A CB -0.782 18.187 19.000 -0.053 0.000 0.822 71 A HN 0.560 nan 8.150 nan 0.000 0.444 72 R N -0.128 120.301 120.500 -0.118 0.000 2.096 72 R HA -0.115 4.227 4.340 0.004 0.000 0.235 72 R C 1.716 177.908 176.300 -0.180 0.000 1.127 72 R CA 1.737 57.748 56.100 -0.149 0.000 0.968 72 R CB -0.574 29.638 30.300 -0.147 0.000 0.861 72 R HN 0.574 nan 8.270 nan 0.000 0.440 73 E N 0.232 120.274 120.200 -0.264 0.000 2.072 73 E HA -0.097 4.255 4.350 0.004 0.000 0.191 73 E C 2.202 178.762 176.600 -0.067 0.000 0.985 73 E CA 0.865 57.014 56.400 -0.420 0.000 0.801 73 E CB 0.049 29.430 29.700 -0.532 0.000 0.750 73 E HN 0.253 nan 8.360 nan 0.000 0.452 74 R N 0.561 121.072 120.500 0.018 0.000 2.081 74 R HA -0.089 4.254 4.340 0.004 0.000 0.235 74 R C 2.327 178.765 176.300 0.229 0.000 1.131 74 R CA 0.917 57.105 56.100 0.147 0.000 0.960 74 R CB -0.740 29.650 30.300 0.150 0.000 0.856 74 R HN 0.292 nan 8.270 nan 0.000 0.436 75 I N 1.247 121.910 120.570 0.155 0.000 2.163 75 I HA -0.283 3.890 4.170 0.004 0.000 0.243 75 I C 1.559 177.706 176.117 0.049 0.000 1.085 75 I CA 1.551 62.857 61.300 0.010 0.000 1.347 75 I CB -0.316 37.542 38.000 -0.236 0.000 1.044 75 I HN 0.042 nan 8.210 nan 0.000 0.408 76 D N 0.809 121.248 120.400 0.064 0.000 2.224 76 D HA -0.071 4.571 4.640 0.004 0.000 0.205 76 D C 2.139 178.545 176.300 0.175 0.000 0.965 76 D CA 1.235 55.313 54.000 0.130 0.000 0.852 76 D CB -0.110 40.816 40.800 0.209 0.000 0.947 76 D HN 0.337 nan 8.370 nan 0.000 0.494 77 A N 0.677 123.624 122.820 0.211 0.000 2.119 77 A HA -0.104 4.218 4.320 0.004 0.000 0.217 77 A C 0.823 178.476 177.584 0.115 0.000 1.153 77 A CA 0.450 52.592 52.037 0.174 0.000 0.692 77 A CB -0.344 18.778 19.000 0.203 0.000 0.799 77 A HN 0.208 nan 8.150 nan 0.000 0.458 78 K N -1.153 119.317 120.400 0.116 0.000 3.148 78 K HA -0.140 4.183 4.320 0.004 0.000 0.267 78 K C -0.184 176.472 176.600 0.093 0.000 0.996 78 K CA 0.620 56.965 56.287 0.097 0.000 0.737 78 K CB -2.456 30.082 32.500 0.063 0.000 1.308 78 K HN 0.811 nan 8.250 nan 0.000 0.470 79 V N -2.173 117.808 119.914 0.111 0.000 2.667 79 V HA 0.454 4.576 4.120 0.004 0.000 0.308 79 V C 0.500 176.633 176.094 0.065 0.000 1.048 79 V CA -1.259 61.091 62.300 0.083 0.000 0.928 79 V CB 1.987 33.859 31.823 0.082 0.000 1.004 79 V HN 0.246 nan 8.190 nan 0.000 0.444 80 N N 1.881 120.603 118.700 0.036 0.000 2.411 80 N HA -0.031 4.711 4.740 0.004 0.000 0.265 80 N C 0.727 176.206 175.510 -0.051 0.000 1.266 80 N CA 0.198 53.246 53.050 -0.004 0.000 0.889 80 N CB 0.775 39.268 38.487 0.011 0.000 1.069 80 N HN 0.920 nan 8.380 nan 0.000 0.476 81 I N 4.752 125.192 120.570 -0.217 0.000 2.567 81 I HA -0.177 3.995 4.170 0.004 0.000 0.257 81 I C 1.977 178.086 176.117 -0.013 0.000 1.184 81 I CA 1.123 62.250 61.300 -0.289 0.000 1.451 81 I CB -0.375 37.113 38.000 -0.852 0.000 1.089 81 I HN 0.679 nan 8.210 nan 0.000 0.441 82 A N -0.292 122.525 122.820 -0.005 0.000 2.070 82 A HA -0.192 4.130 4.320 0.004 0.000 0.220 82 A C 2.139 179.773 177.584 0.084 0.000 1.159 82 A CA 1.541 53.607 52.037 0.049 0.000 0.656 82 A CB -0.658 18.358 19.000 0.025 0.000 0.800 82 A HN 0.588 nan 8.150 nan 0.000 0.453 83 E N -1.049 119.207 120.200 0.093 0.000 2.110 83 E HA -0.209 4.143 4.350 0.004 0.000 0.193 83 E C 1.685 178.357 176.600 0.120 0.000 0.988 83 E CA 1.404 57.877 56.400 0.122 0.000 0.804 83 E CB -0.331 29.430 29.700 0.102 0.000 0.745 83 E HN 0.812 nan 8.360 nan 0.000 0.458 84 F N 1.633 121.602 119.950 0.031 0.000 2.171 84 F HA -0.174 4.355 4.527 0.003 0.000 0.300 84 F C 1.891 177.740 175.800 0.082 0.000 1.090 84 F CA 1.252 59.284 58.000 0.053 0.000 1.293 84 F CB -0.148 38.872 39.000 0.035 0.000 1.013 84 F HN -0.111 nan 8.300 nan 0.000 0.486 85 I N 0.272 120.672 120.570 -0.282 0.000 2.179 85 I HA -0.344 3.829 4.170 0.004 0.000 0.242 85 I C 2.741 178.766 176.117 -0.152 0.000 1.088 85 I CA 1.912 63.021 61.300 -0.318 0.000 1.357 85 I CB -1.117 36.858 38.000 -0.043 0.000 1.051 85 I HN 0.361 nan 8.210 nan 0.000 0.409 86 H N 1.607 120.605 119.070 -0.119 0.000 2.319 86 H HA -0.201 4.357 4.556 0.004 0.000 0.299 86 H C 1.897 177.186 175.328 -0.065 0.000 1.092 86 H CA 1.972 57.974 56.048 -0.077 0.000 1.302 86 H CB 0.119 29.850 29.762 -0.050 0.000 1.373 86 H HN 0.293 nan 8.280 nan 0.000 0.497 87 N N -0.079 118.415 118.700 -0.344 0.000 2.244 87 N HA -0.095 4.647 4.740 0.004 0.000 0.183 87 N C 1.898 177.435 175.510 0.046 0.000 1.016 87 N CA 1.537 54.389 53.050 -0.330 0.000 0.866 87 N CB -0.612 37.776 38.487 -0.165 0.000 0.980 87 N HN 0.375 nan 8.380 nan 0.000 0.430 88 T N 1.294 115.795 114.554 -0.088 0.000 2.777 88 T HA -0.019 4.334 4.350 0.004 0.000 0.266 88 T C 1.516 176.195 174.700 -0.033 0.000 1.040 88 T CA 0.836 62.931 62.100 -0.008 0.000 1.141 88 T CB -0.153 68.568 68.868 -0.244 0.000 0.868 88 T HN 0.223 nan 8.240 nan 0.000 0.444 89 N N 1.036 119.689 118.700 -0.078 0.000 2.309 89 N HA -0.037 4.705 4.740 0.004 0.000 0.182 89 N C 1.897 177.378 175.510 -0.048 0.000 1.018 89 N CA 0.488 53.481 53.050 -0.096 0.000 0.876 89 N CB -0.617 37.856 38.487 -0.024 0.000 0.972 89 N HN 0.201 nan 8.380 nan 0.000 0.434 90 V N 1.408 121.345 119.914 0.038 0.000 2.332 90 V HA -0.238 3.884 4.120 0.004 0.000 0.248 90 V C 2.387 178.550 176.094 0.116 0.000 1.055 90 V CA 1.930 64.279 62.300 0.081 0.000 1.038 90 V CB -0.938 30.904 31.823 0.032 0.000 0.651 90 V HN 0.306 nan 8.190 nan 0.000 0.450 91 A N -0.464 122.463 122.820 0.179 0.000 1.898 91 A HA -0.234 4.088 4.320 0.004 0.000 0.216 91 A C 2.350 179.887 177.584 -0.077 0.000 1.181 91 A CA 2.032 54.150 52.037 0.135 0.000 0.620 91 A CB -0.479 18.556 19.000 0.059 0.000 0.819 91 A HN 0.512 nan 8.150 nan 0.000 0.442 92 K N -0.258 119.849 120.400 -0.488 0.000 2.063 92 K HA -0.122 4.200 4.320 0.004 0.000 0.208 92 K C 1.822 178.241 176.600 -0.302 0.000 1.048 92 K CA 1.693 57.496 56.287 -0.808 0.000 0.928 92 K CB -0.334 31.505 32.500 -1.101 0.000 0.713 92 K HN 0.501 nan 8.250 nan 0.000 0.442 93 I N 0.870 121.340 120.570 -0.167 0.000 2.226 93 I HA -0.251 3.921 4.170 0.004 0.000 0.245 93 I C 2.430 178.538 176.117 -0.014 0.000 1.100 93 I CA 1.259 62.520 61.300 -0.066 0.000 1.374 93 I CB -0.233 37.748 38.000 -0.032 0.000 1.057 93 I HN 0.265 nan 8.210 nan 0.000 0.413 94 E N 1.427 121.638 120.200 0.019 0.000 2.072 94 E HA -0.173 4.180 4.350 0.004 0.000 0.191 94 E C 2.039 178.732 176.600 0.156 0.000 0.985 94 E CA 1.424 57.871 56.400 0.078 0.000 0.801 94 E CB -0.253 29.462 29.700 0.024 0.000 0.750 94 E HN 0.446 nan 8.360 nan 0.000 0.452 95 I N -0.087 120.574 120.570 0.151 0.000 2.226 95 I HA -0.275 3.897 4.170 0.004 0.000 0.245 95 I C 2.202 178.345 176.117 0.043 0.000 1.100 95 I CA 0.846 62.194 61.300 0.080 0.000 1.374 95 I CB -0.260 37.690 38.000 -0.083 0.000 1.057 95 I HN 0.210 nan 8.210 nan 0.000 0.413 96 M N 0.124 119.732 119.600 0.014 0.000 2.159 96 M HA -0.179 4.303 4.480 0.004 0.000 0.263 96 M C 2.005 178.340 176.300 0.058 0.000 1.063 96 M CA 1.643 56.962 55.300 0.033 0.000 1.110 96 M CB -1.449 31.162 32.600 0.018 0.000 1.374 96 M HN 0.269 nan 8.290 nan 0.000 0.411 97 N N 0.750 119.475 118.700 0.042 0.000 2.120 97 N HA -0.063 4.679 4.740 0.004 0.000 0.188 97 N C 1.816 177.332 175.510 0.009 0.000 1.024 97 N CA 1.242 54.311 53.050 0.033 0.000 0.852 97 N CB -0.377 38.126 38.487 0.027 0.000 1.003 97 N HN 0.385 nan 8.380 nan 0.000 0.424 98 I N 0.395 120.960 120.570 -0.008 0.000 2.252 98 I HA -0.223 3.949 4.170 0.004 0.000 0.245 98 I C 2.187 178.239 176.117 -0.108 0.000 1.102 98 I CA 0.515 61.740 61.300 -0.125 0.000 1.385 98 I CB -0.198 37.690 38.000 -0.188 0.000 1.064 98 I HN 0.062 nan 8.210 nan 0.000 0.414 99 L N 0.479 121.694 121.223 -0.014 0.000 2.012 99 L HA -0.225 4.118 4.340 0.004 0.000 0.210 99 L C 2.467 179.401 176.870 0.106 0.000 1.073 99 L CA 2.175 57.043 54.840 0.047 0.000 0.748 99 L CB -0.990 41.109 42.059 0.068 0.000 0.891 99 L HN 0.175 nan 8.230 nan 0.000 0.431 100 T N -0.089 114.538 114.554 0.121 0.000 2.684 100 T HA -0.191 4.162 4.350 0.004 0.000 0.267 100 T C 1.946 176.656 174.700 0.017 0.000 1.036 100 T CA 1.974 64.127 62.100 0.088 0.000 1.148 100 T CB -0.371 68.536 68.868 0.066 0.000 0.863 100 T HN 0.325 nan 8.240 nan 0.000 0.436 101 L N 0.341 121.557 121.223 -0.012 0.000 2.141 101 L HA 0.056 4.398 4.340 0.004 0.000 0.209 101 L C 2.251 179.100 176.870 -0.035 0.000 1.094 101 L CA 0.790 55.611 54.840 -0.031 0.000 0.763 101 L CB -0.479 41.550 42.059 -0.050 0.000 0.908 101 L HN 0.251 nan 8.230 nan 0.000 0.437 102 L N -0.561 120.633 121.223 -0.048 0.000 2.456 102 L HA -0.094 4.249 4.340 0.004 0.000 0.224 102 L C 0.585 177.457 176.870 0.003 0.000 1.148 102 L CA 0.099 54.921 54.840 -0.030 0.000 0.825 102 L CB -0.558 41.475 42.059 -0.043 0.000 0.937 102 L HN 0.403 nan 8.230 nan 0.000 0.450 103 N N 0.000 118.706 118.700 0.009 0.000 2.696 103 N HA -0.117 4.625 4.740 0.004 0.000 0.256 103 N C -2.029 173.492 175.510 0.018 0.000 1.031 103 N CA 0.070 53.122 53.050 0.003 0.000 0.730 103 N CB -0.527 37.954 38.487 -0.010 0.000 0.894 103 N HN 0.246 nan 8.380 nan 0.000 0.544 104 P HA 0.168 nan 4.420 nan 0.000 0.274 104 P C -0.137 177.191 177.300 0.047 0.000 1.246 104 P CA -0.229 62.909 63.100 0.064 0.000 0.795 104 P CB 0.462 32.232 31.700 0.117 0.000 1.006 105 D N 0.330 120.755 120.400 0.041 0.000 2.384 105 D HA -0.054 4.588 4.640 0.004 0.000 0.244 105 D C 1.208 177.543 176.300 0.059 0.000 1.251 105 D CA -0.523 53.493 54.000 0.028 0.000 0.961 105 D CB 0.111 40.922 40.800 0.019 0.000 1.116 105 D HN 0.168 nan 8.370 nan 0.000 0.484 106 L N -0.303 120.944 121.223 0.039 0.000 2.042 106 L HA -0.198 4.144 4.340 0.004 0.000 0.210 106 L C 2.456 179.389 176.870 0.105 0.000 1.076 106 L CA 1.994 56.874 54.840 0.067 0.000 0.749 106 L CB -0.858 41.219 42.059 0.029 0.000 0.893 106 L HN 0.683 nan 8.230 nan 0.000 0.432 107 Q N -1.009 118.829 119.800 0.064 0.000 2.030 107 Q HA -0.329 4.013 4.340 0.004 0.000 0.204 107 Q C 2.325 178.359 176.000 0.056 0.000 0.986 107 Q CA 2.250 58.083 55.803 0.050 0.000 0.843 107 Q CB -0.218 28.536 28.738 0.027 0.000 0.904 107 Q HN 0.637 nan 8.270 nan 0.000 0.420 108 Q N -0.584 119.252 119.800 0.061 0.000 2.084 108 Q HA -0.218 4.125 4.340 0.004 0.000 0.202 108 Q C 1.756 177.800 176.000 0.073 0.000 0.978 108 Q CA 1.933 57.766 55.803 0.050 0.000 0.844 108 Q CB -0.591 28.175 28.738 0.047 0.000 0.898 108 Q HN 0.600 nan 8.270 nan 0.000 0.426 109 Y N 0.625 120.926 120.300 0.001 0.000 2.128 109 Y HA -0.255 4.297 4.550 0.004 0.000 0.284 109 Y C 2.053 177.963 175.900 0.016 0.000 1.154 109 Y CA 2.256 60.361 58.100 0.009 0.000 1.149 109 Y CB -0.076 38.388 38.460 0.007 0.000 0.976 109 Y HN 0.239 nan 8.280 nan 0.000 0.505 110 Q N -0.463 119.405 119.800 0.113 0.000 2.084 110 Q HA -0.171 4.172 4.340 0.004 0.000 0.202 110 Q C 2.525 178.507 176.000 -0.029 0.000 0.978 110 Q CA 1.319 57.146 55.803 0.039 0.000 0.844 110 Q CB -0.363 28.423 28.738 0.081 0.000 0.898 110 Q HN 0.609 nan 8.270 nan 0.000 0.426 111 A N 0.808 123.615 122.820 -0.021 0.000 1.902 111 A HA -0.153 4.169 4.320 0.004 0.000 0.217 111 A C 2.039 179.585 177.584 -0.063 0.000 1.181 111 A CA 1.128 53.143 52.037 -0.038 0.000 0.623 111 A CB -0.595 18.383 19.000 -0.037 0.000 0.818 111 A HN 0.278 nan 8.150 nan 0.000 0.443 112 L N -0.757 120.412 121.223 -0.090 0.000 2.109 112 L HA -0.102 4.241 4.340 0.004 0.000 0.207 112 L C 2.469 179.285 176.870 -0.089 0.000 1.086 112 L CA 0.633 55.416 54.840 -0.094 0.000 0.760 112 L CB -0.441 41.561 42.059 -0.095 0.000 0.910 112 L HN 0.222 nan 8.230 nan 0.000 0.437 113 V N 0.267 120.064 119.914 -0.196 0.000 2.343 113 V HA -0.325 3.797 4.120 0.004 0.000 0.247 113 V C 2.597 178.686 176.094 -0.008 0.000 1.051 113 V CA 1.880 64.085 62.300 -0.160 0.000 1.036 113 V CB -0.499 31.155 31.823 -0.281 0.000 0.654 113 V HN 0.442 nan 8.190 nan 0.000 0.451 114 K N 0.124 120.523 120.400 -0.002 0.000 2.026 114 K HA -0.229 4.094 4.320 0.004 0.000 0.208 114 K C 2.250 178.919 176.600 0.115 0.000 1.048 114 K CA 1.692 58.008 56.287 0.049 0.000 0.929 114 K CB -0.112 32.403 32.500 0.026 0.000 0.713 114 K HN 0.394 nan 8.250 nan 0.000 0.439 115 K N 0.359 120.820 120.400 0.101 0.000 2.057 115 K HA -0.085 4.238 4.320 0.004 0.000 0.206 115 K C 2.144 178.977 176.600 0.388 0.000 1.050 115 K CA 1.455 57.865 56.287 0.205 0.000 0.935 115 K CB -0.128 32.365 32.500 -0.012 0.000 0.715 115 K HN 0.159 nan 8.250 nan 0.000 0.439 116 I N 1.736 122.509 120.570 0.338 0.000 2.163 116 I HA -0.332 3.840 4.170 0.004 0.000 0.243 116 I C 1.845 178.274 176.117 0.519 0.000 1.085 116 I CA 1.156 62.776 61.300 0.535 0.000 1.347 116 I CB -0.333 37.887 38.000 0.366 0.000 1.044 116 I HN 0.186 nan 8.210 nan 0.000 0.408 117 N N 0.547 119.438 118.700 0.319 0.000 2.120 117 N HA -0.193 4.549 4.740 0.004 0.000 0.188 117 N C 1.860 177.534 175.510 0.273 0.000 1.024 117 N CA 1.256 54.466 53.050 0.266 0.000 0.852 117 N CB -0.351 38.230 38.487 0.156 0.000 1.003 117 N HN 0.443 nan 8.380 nan 0.000 0.424 118 Q N -0.566 119.389 119.800 0.259 0.000 2.084 118 Q HA -0.110 4.232 4.340 0.004 0.000 0.202 118 Q C 1.799 177.887 176.000 0.146 0.000 0.978 118 Q CA 1.179 57.101 55.803 0.199 0.000 0.844 118 Q CB -0.233 28.647 28.738 0.238 0.000 0.898 118 Q HN 0.349 nan 8.270 nan 0.000 0.426 119 F N -0.086 119.875 119.950 0.019 0.000 2.075 119 F HA -0.213 4.316 4.527 0.004 0.000 0.297 119 F C 1.602 177.324 175.800 -0.131 0.000 1.113 119 F CA 1.397 59.273 58.000 -0.208 0.000 1.218 119 F CB -0.109 38.791 39.000 -0.167 0.000 0.984 119 F HN -0.035 nan 8.300 nan 0.000 0.472 120 F N 0.809 120.955 119.950 0.328 0.000 2.186 120 F HA -0.151 4.378 4.527 0.003 0.000 0.299 120 F C 2.277 178.138 175.800 0.103 0.000 1.090 120 F CA 1.425 59.538 58.000 0.189 0.000 1.307 120 F CB -0.850 38.257 39.000 0.178 0.000 1.019 120 F HN -0.041 nan 8.300 nan 0.000 0.489 121 D N -1.119 119.445 120.400 0.275 0.000 2.104 121 D HA -0.223 4.420 4.640 0.004 0.000 0.194 121 D C 2.076 178.507 176.300 0.218 0.000 0.994 121 D CA 1.597 55.724 54.000 0.212 0.000 0.830 121 D CB -0.554 40.344 40.800 0.163 0.000 0.959 121 D HN 0.264 nan 8.370 nan 0.000 0.452 122 H N 0.133 119.221 119.070 0.029 0.000 2.357 122 H HA -0.045 4.513 4.556 0.003 0.000 0.301 122 H C 1.966 177.327 175.328 0.055 0.000 1.082 122 H CA 0.940 57.002 56.048 0.023 0.000 1.342 122 H CB -0.483 29.191 29.762 -0.146 0.000 1.389 122 H HN 0.050 nan 8.280 nan 0.000 0.511 123 L N 0.158 121.298 121.223 -0.139 0.000 2.012 123 L HA -0.127 4.215 4.340 0.004 0.000 0.210 123 L C 2.188 179.174 176.870 0.194 0.000 1.073 123 L CA 1.697 56.479 54.840 -0.097 0.000 0.748 123 L CB -0.745 41.211 42.059 -0.172 0.000 0.891 123 L HN 0.398 nan 8.230 nan 0.000 0.431 124 I N -1.892 118.833 120.570 0.259 0.000 2.202 124 I HA -0.296 3.876 4.170 0.004 0.000 0.242 124 I C 2.391 178.680 176.117 0.287 0.000 1.091 124 I CA 1.499 63.016 61.300 0.362 0.000 1.368 124 I CB -0.470 37.670 38.000 0.233 0.000 1.058 124 I HN 0.368 nan 8.210 nan 0.000 0.410 125 Y N 0.717 121.093 120.300 0.126 0.000 2.097 125 Y HA -0.377 4.174 4.550 0.003 0.000 0.282 125 Y C 2.550 178.488 175.900 0.064 0.000 1.152 125 Y CA 1.797 59.951 58.100 0.090 0.000 1.136 125 Y CB -0.797 37.715 38.460 0.087 0.000 0.975 125 Y HN 0.124 nan 8.280 nan 0.000 0.498 126 Y N 0.603 120.765 120.300 -0.231 0.000 2.242 126 Y HA -0.200 4.352 4.550 0.004 0.000 0.291 126 Y C 2.496 178.267 175.900 -0.216 0.000 1.137 126 Y CA 2.238 60.138 58.100 -0.334 0.000 1.181 126 Y CB -0.449 37.758 38.460 -0.421 0.000 0.989 126 Y HN 0.178 nan 8.280 nan 0.000 0.527 127 T N -0.928 113.618 114.554 -0.013 0.000 2.737 127 T HA -0.160 4.192 4.350 0.004 0.000 0.265 127 T C 2.017 176.626 174.700 -0.152 0.000 1.038 127 T CA 1.599 63.606 62.100 -0.154 0.000 1.144 127 T CB -0.671 67.918 68.868 -0.465 0.000 0.866 127 T HN 0.130 nan 8.240 nan 0.000 0.434 128 V N 1.019 120.888 119.914 -0.075 0.000 2.358 128 V HA -0.182 3.940 4.120 0.004 0.000 0.246 128 V C 2.275 178.331 176.094 -0.062 0.000 1.047 128 V CA 2.003 64.281 62.300 -0.036 0.000 1.035 128 V CB -0.735 31.099 31.823 0.018 0.000 0.658 128 V HN 0.570 nan 8.190 nan 0.000 0.452 129 H N 0.195 119.056 119.070 -0.347 0.000 2.319 129 H HA -0.192 4.366 4.556 0.003 0.000 0.299 129 H C 2.593 177.775 175.328 -0.244 0.000 1.092 129 H CA 2.183 57.985 56.048 -0.410 0.000 1.302 129 H CB -0.193 29.086 29.762 -0.805 0.000 1.373 129 H HN 0.362 nan 8.280 nan 0.000 0.497 130 S N -1.195 114.347 115.700 -0.264 0.000 2.368 130 S HA -0.221 4.251 4.470 0.004 0.000 0.224 130 S C 2.069 176.591 174.600 -0.130 0.000 1.029 130 S CA 1.213 59.285 58.200 -0.213 0.000 0.988 130 S CB -0.754 62.367 63.200 -0.132 0.000 0.838 130 S HN 0.633 nan 8.310 nan 0.000 0.462 131 Y N 0.614 120.809 120.300 -0.175 0.000 2.128 131 Y HA -0.249 4.303 4.550 0.003 0.000 0.284 131 Y C 2.140 177.978 175.900 -0.103 0.000 1.154 131 Y CA 2.307 60.330 58.100 -0.129 0.000 1.149 131 Y CB -0.767 37.630 38.460 -0.104 0.000 0.976 131 Y HN 0.502 nan 8.280 nan 0.000 0.505 132 Y N 0.720 120.996 120.300 -0.040 0.000 2.314 132 Y HA -0.133 4.420 4.550 0.005 0.000 0.293 132 Y C 2.278 178.037 175.900 -0.235 0.000 1.129 132 Y CA 1.746 59.775 58.100 -0.118 0.000 1.201 132 Y CB -0.208 38.212 38.460 -0.068 0.000 0.999 132 Y HN 0.201 nan 8.280 nan 0.000 0.541 133 E N 0.032 120.144 120.200 -0.146 0.000 2.072 133 E HA -0.241 4.111 4.350 0.004 0.000 0.191 133 E C 2.002 178.465 176.600 -0.229 0.000 0.985 133 E CA 1.539 57.816 56.400 -0.206 0.000 0.801 133 E CB -0.097 29.436 29.700 -0.278 0.000 0.750 133 E HN 0.683 nan 8.360 nan 0.000 0.452 134 Q N 0.422 120.076 119.800 -0.243 0.000 2.245 134 Q HA 0.005 4.347 4.340 0.004 0.000 0.201 134 Q C 0.858 176.687 176.000 -0.285 0.000 0.955 134 Q CA 0.418 56.083 55.803 -0.230 0.000 0.870 134 Q CB 0.199 28.811 28.738 -0.210 0.000 0.945 134 Q HN -0.033 nan 8.270 nan 0.000 0.461 135 K N 0.496 120.660 120.400 -0.393 0.000 2.218 135 K HA 0.371 4.693 4.320 0.004 0.000 0.276 135 K C -0.292 176.109 176.600 -0.332 0.000 1.022 135 K CA 0.371 56.413 56.287 -0.409 0.000 0.946 135 K CB 0.604 32.764 32.500 -0.566 0.000 1.000 135 K HN 0.131 nan 8.250 nan 0.000 0.468 136 A N 0.000 122.673 122.820 -0.245 0.000 2.254 136 A HA 0.000 4.322 4.320 0.004 0.000 0.244 136 A CA 0.000 51.925 52.037 -0.187 0.000 0.836 136 A CB 0.000 18.881 19.000 -0.199 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486