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 1m4v_1_A DATA FIRST_RESID 5 DATA SEQUENCE AKYENVTKDI FDLRDYYSGA SKELKNVTGY RYSKGGKHYL IFDKHQKFTR DATA SEQUENCE IQIFGKDIER LKTRKNPGLD IFVVKEAEXX XXTVFSYGGV TKKNQGAYYD DATA SEQUENCE YLNAPKFVIK KEVDAGVYTH VKRHYIYKEE VSLKELDFKL RQYLIQNFDL DATA SEQUENCE YKKFPKDSKI KVIMKDGGYY TFELNKKLQP HRMSDVIDGR NIEKMEANIR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.561 177.584 -0.038 0.000 1.274 5 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 5 A CB 0.000 18.918 19.000 -0.137 0.000 0.831 6 K N 0.422 120.710 120.400 -0.187 0.000 2.156 6 K HA 0.727 5.047 4.320 0.000 0.000 0.271 6 K C -1.819 174.590 176.600 -0.318 0.000 0.995 6 K CA -0.032 56.186 56.287 -0.115 0.000 0.890 6 K CB 0.362 32.815 32.500 -0.078 0.000 1.073 6 K HN 0.523 nan 8.250 nan 0.000 0.454 7 Y N 1.186 121.484 120.300 -0.003 0.000 2.499 7 Y HA 0.423 4.973 4.550 -0.000 0.000 0.347 7 Y C -0.266 175.622 175.900 -0.019 0.000 0.987 7 Y CA -0.714 57.384 58.100 -0.004 0.000 1.044 7 Y CB 2.272 40.736 38.460 0.007 0.000 1.245 7 Y HN 0.555 nan 8.280 nan 0.000 0.461 8 E N 1.304 121.580 120.200 0.127 0.000 2.288 8 E HA 0.316 4.666 4.350 0.000 0.000 0.268 8 E C -0.778 175.851 176.600 0.048 0.000 0.885 8 E CA -0.990 55.432 56.400 0.037 0.000 0.767 8 E CB 1.436 31.133 29.700 -0.005 0.000 1.220 8 E HN 0.622 nan 8.360 nan 0.000 0.427 9 N N -0.461 118.227 118.700 -0.020 0.000 2.693 9 N HA -0.164 4.576 4.740 0.000 0.000 0.249 9 N C -0.514 175.091 175.510 0.157 0.000 1.119 9 N CA 1.290 54.360 53.050 0.033 0.000 0.717 9 N CB -1.669 36.840 38.487 0.036 0.000 1.071 9 N HN 0.377 nan 8.380 nan 0.000 0.555 10 V N -3.485 116.544 119.914 0.192 0.000 2.628 10 V HA 0.737 4.857 4.120 0.000 0.000 0.306 10 V C 1.388 177.572 176.094 0.151 0.000 1.045 10 V CA -0.066 62.318 62.300 0.139 0.000 0.905 10 V CB 1.950 33.807 31.823 0.057 0.000 0.997 10 V HN 0.197 nan 8.190 nan 0.000 0.436 11 T N -0.661 113.805 114.554 -0.147 0.000 3.086 11 T HA 0.069 4.419 4.350 0.000 0.000 0.250 11 T C 1.337 175.690 174.700 -0.578 0.000 1.074 11 T CA 0.509 62.265 62.100 -0.574 0.000 0.988 11 T CB -0.236 67.920 68.868 -1.186 0.000 0.988 11 T HN 0.936 nan 8.240 nan 0.000 0.530 12 K N 1.840 122.070 120.400 -0.284 0.000 2.074 12 K HA -0.209 4.111 4.320 0.000 0.000 0.209 12 K C 1.299 177.820 176.600 -0.132 0.000 1.048 12 K CA 1.969 58.156 56.287 -0.167 0.000 0.926 12 K CB -0.458 31.945 32.500 -0.162 0.000 0.713 12 K HN 0.216 nan 8.250 nan 0.000 0.444 13 D N 1.589 121.904 120.400 -0.141 0.000 2.149 13 D HA -0.099 4.541 4.640 0.000 0.000 0.201 13 D C 2.207 178.439 176.300 -0.112 0.000 0.972 13 D CA 1.662 55.605 54.000 -0.096 0.000 0.835 13 D CB -0.151 40.618 40.800 -0.052 0.000 0.966 13 D HN 0.569 nan 8.370 nan 0.000 0.476 14 I N -2.161 118.317 120.570 -0.154 0.000 2.439 14 I HA -0.131 4.039 4.170 0.000 0.000 0.251 14 I C 1.951 178.018 176.117 -0.082 0.000 1.139 14 I CA 0.856 62.033 61.300 -0.204 0.000 1.438 14 I CB -0.422 37.500 38.000 -0.129 0.000 1.085 14 I HN -0.259 nan 8.210 nan 0.000 0.427 15 F N 2.191 122.064 119.950 -0.129 0.000 2.259 15 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 15 F C 2.174 177.928 175.800 -0.076 0.000 1.088 15 F CA 0.769 58.720 58.000 -0.082 0.000 1.358 15 F CB -1.019 37.946 39.000 -0.060 0.000 1.040 15 F HN 0.153 nan 8.300 nan 0.000 0.505 16 D N 0.106 120.562 120.400 0.094 0.000 2.144 16 D HA -0.110 4.530 4.640 0.000 0.000 0.200 16 D C 2.570 178.878 176.300 0.014 0.000 0.978 16 D CA 0.805 54.830 54.000 0.040 0.000 0.833 16 D CB -0.337 40.459 40.800 -0.006 0.000 0.961 16 D HN 0.215 nan 8.370 nan 0.000 0.470 17 L N 0.387 121.550 121.223 -0.099 0.000 2.056 17 L HA -0.108 4.232 4.340 0.000 0.000 0.207 17 L C 2.635 179.523 176.870 0.029 0.000 1.078 17 L CA 0.833 55.595 54.840 -0.129 0.000 0.749 17 L CB -0.276 41.462 42.059 -0.536 0.000 0.901 17 L HN -0.013 nan 8.230 nan 0.000 0.433 18 R N 0.355 120.833 120.500 -0.038 0.000 2.073 18 R HA -0.194 4.146 4.340 0.000 0.000 0.234 18 R C 1.786 178.190 176.300 0.174 0.000 1.134 18 R CA 2.045 58.272 56.100 0.211 0.000 0.952 18 R CB -0.204 30.231 30.300 0.225 0.000 0.850 18 R HN 0.329 nan 8.270 nan 0.000 0.433 19 D N -0.450 120.023 120.400 0.121 0.000 2.144 19 D HA -0.191 4.449 4.640 0.000 0.000 0.199 19 D C 1.593 177.970 176.300 0.128 0.000 0.984 19 D CA 1.105 55.164 54.000 0.099 0.000 0.834 19 D CB -0.422 40.425 40.800 0.079 0.000 0.955 19 D HN 0.301 nan 8.370 nan 0.000 0.465 20 Y N 0.421 120.727 120.300 0.008 0.000 2.089 20 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 20 Y C 1.969 177.864 175.900 -0.007 0.000 1.139 20 Y CA 1.562 59.639 58.100 -0.039 0.000 1.123 20 Y CB -0.629 37.722 38.460 -0.182 0.000 0.980 20 Y HN -0.073 nan 8.280 nan 0.000 0.493 21 Y N -0.088 120.249 120.300 0.062 0.000 2.509 21 Y HA -0.080 4.470 4.550 0.000 0.000 0.293 21 Y C 2.543 178.203 175.900 -0.401 0.000 1.133 21 Y CA 1.153 59.031 58.100 -0.369 0.000 1.283 21 Y CB -0.426 37.952 38.460 -0.136 0.000 1.001 21 Y HN 0.295 nan 8.280 nan 0.000 0.555 22 S N -1.484 114.232 115.700 0.027 0.000 2.540 22 S HA 0.313 4.783 4.470 0.000 0.000 0.218 22 S C 1.115 175.756 174.600 0.068 0.000 0.977 22 S CA -0.037 58.184 58.200 0.036 0.000 0.918 22 S CB -0.265 62.970 63.200 0.058 0.000 0.806 22 S HN 0.190 nan 8.310 nan 0.000 0.496 23 G N 1.084 109.938 108.800 0.090 0.000 2.588 23 G HA2 0.610 4.570 3.960 0.000 0.000 0.281 23 G HA3 0.610 4.570 3.960 0.000 0.000 0.281 23 G C 0.087 175.076 174.900 0.149 0.000 1.236 23 G CA -0.466 44.688 45.100 0.090 0.000 0.969 23 G HN 0.636 nan 8.290 nan 0.000 0.504 24 A N -0.497 122.346 122.820 0.039 0.000 2.386 24 A HA 0.598 4.918 4.320 0.000 0.000 0.248 24 A C 0.696 178.196 177.584 -0.140 0.000 1.082 24 A CA 0.560 52.590 52.037 -0.012 0.000 0.789 24 A CB 0.139 19.109 19.000 -0.049 0.000 1.025 24 A HN 1.853 nan 8.150 nan 0.000 0.490 25 S N 0.616 116.198 115.700 -0.197 0.000 2.607 25 S HA 0.811 5.281 4.470 0.000 0.000 0.273 25 S C -0.873 173.510 174.600 -0.361 0.000 1.148 25 S CA -0.850 57.051 58.200 -0.499 0.000 0.833 25 S CB 1.788 64.547 63.200 -0.736 0.000 1.130 25 S HN 0.946 nan 8.310 nan 0.000 0.470 26 K N -0.009 120.091 120.400 -0.500 0.000 2.551 26 K HA 0.428 4.748 4.320 0.000 0.000 0.269 26 K C -1.918 174.511 176.600 -0.285 0.000 0.949 26 K CA -0.362 55.755 56.287 -0.282 0.000 0.849 26 K CB 2.292 34.668 32.500 -0.206 0.000 1.411 26 K HN 0.846 nan 8.250 nan 0.000 0.432 27 E N 4.369 124.508 120.200 -0.103 0.000 2.158 27 E HA 0.315 4.665 4.350 0.000 0.000 0.271 27 E C -1.258 175.314 176.600 -0.047 0.000 0.911 27 E CA -0.675 55.705 56.400 -0.033 0.000 0.767 27 E CB 1.041 30.788 29.700 0.078 0.000 1.120 27 E HN 0.440 nan 8.360 nan 0.000 0.405 28 L N 4.864 126.036 121.223 -0.085 0.000 2.265 28 L HA 0.430 4.770 4.340 0.000 0.000 0.289 28 L C -0.073 176.765 176.870 -0.053 0.000 1.033 28 L CA -0.644 54.148 54.840 -0.080 0.000 0.814 28 L CB 1.046 43.000 42.059 -0.175 0.000 1.203 28 L HN 0.397 nan 8.230 nan 0.000 0.423 29 K N 2.486 122.881 120.400 -0.008 0.000 2.156 29 K HA 0.187 4.507 4.320 0.000 0.000 0.271 29 K C 0.224 176.835 176.600 0.018 0.000 0.995 29 K CA -0.771 55.521 56.287 0.009 0.000 0.890 29 K CB 0.865 33.378 32.500 0.020 0.000 1.073 29 K HN 0.463 nan 8.250 nan 0.000 0.454 30 N N 0.997 119.715 118.700 0.030 0.000 2.669 30 N HA -0.179 4.561 4.740 0.000 0.000 0.266 30 N C -1.088 174.457 175.510 0.058 0.000 1.024 30 N CA 0.593 53.669 53.050 0.044 0.000 0.766 30 N CB -0.844 37.665 38.487 0.037 0.000 0.898 30 N HN 0.404 nan 8.380 nan 0.000 0.548 31 V N -1.779 118.191 119.914 0.093 0.000 2.919 31 V HA 0.821 4.941 4.120 0.000 0.000 0.316 31 V C 0.611 176.844 176.094 0.233 0.000 1.077 31 V CA -0.670 61.732 62.300 0.171 0.000 0.977 31 V CB 2.121 34.078 31.823 0.224 0.000 1.039 31 V HN 0.202 nan 8.190 nan 0.000 0.441 32 T N 2.478 117.144 114.554 0.185 0.000 2.767 32 T HA 0.682 5.032 4.350 0.000 0.000 0.284 32 T C 0.278 174.835 174.700 -0.238 0.000 0.973 32 T CA 0.153 62.241 62.100 -0.020 0.000 0.996 32 T CB 1.121 69.918 68.868 -0.119 0.000 0.927 32 T HN 1.288 nan 8.240 nan 0.000 0.456 33 G N 1.997 110.510 108.800 -0.478 0.000 2.372 33 G HA2 0.551 4.511 3.960 0.000 0.000 0.323 33 G HA3 0.551 4.511 3.960 0.000 0.000 0.323 33 G C -1.327 173.123 174.900 -0.750 0.000 1.152 33 G CA -0.482 43.968 45.100 -1.082 0.000 0.906 33 G HN 0.641 nan 8.290 nan 0.000 0.460 34 Y N 1.620 121.693 120.300 -0.377 0.000 2.353 34 Y HA 0.387 4.937 4.550 0.000 0.000 0.340 34 Y C 1.030 176.914 175.900 -0.027 0.000 0.972 34 Y CA -0.596 57.422 58.100 -0.137 0.000 1.157 34 Y CB 1.223 39.627 38.460 -0.094 0.000 1.157 34 Y HN 0.411 nan 8.280 nan 0.000 0.495 35 R N 3.998 124.564 120.500 0.111 0.000 2.459 35 R HA 0.429 4.769 4.340 0.000 0.000 0.281 35 R C -1.525 174.941 176.300 0.275 0.000 1.050 35 R CA -0.389 55.785 56.100 0.123 0.000 1.055 35 R CB 0.794 31.121 30.300 0.044 0.000 1.045 35 R HN 0.815 nan 8.270 nan 0.000 0.495 36 Y N -1.919 118.456 120.300 0.125 0.000 2.662 36 Y HA 0.426 4.976 4.550 0.000 0.000 0.334 36 Y C -1.854 174.158 175.900 0.187 0.000 1.185 36 Y CA -1.008 57.167 58.100 0.126 0.000 1.074 36 Y CB 0.986 39.496 38.460 0.084 0.000 1.330 36 Y HN 0.412 nan 8.280 nan 0.000 0.458 37 S N 1.942 117.791 115.700 0.248 0.000 2.568 37 S HA 0.752 5.222 4.470 0.000 0.000 0.293 37 S C -1.578 173.130 174.600 0.180 0.000 1.089 37 S CA -1.074 57.169 58.200 0.071 0.000 0.945 37 S CB 1.886 65.068 63.200 -0.029 0.000 1.077 37 S HN 0.667 nan 8.310 nan 0.000 0.485 38 K N 0.517 120.990 120.400 0.122 0.000 2.616 38 K HA 0.468 4.788 4.320 0.000 0.000 0.255 38 K C 0.167 176.812 176.600 0.074 0.000 0.995 38 K CA -0.003 56.372 56.287 0.148 0.000 0.860 38 K CB 0.795 33.442 32.500 0.246 0.000 1.264 38 K HN 0.976 nan 8.250 nan 0.000 0.451 39 G N 2.552 111.366 108.800 0.024 0.000 2.198 39 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 39 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 39 G C 0.761 175.638 174.900 -0.039 0.000 1.025 39 G CA 0.676 45.779 45.100 0.005 0.000 0.769 39 G HN 1.662 nan 8.290 nan 0.000 0.507 40 G N -1.699 107.038 108.800 -0.106 0.000 2.195 40 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 40 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 40 G C 0.346 175.053 174.900 -0.321 0.000 0.984 40 G CA 1.074 46.079 45.100 -0.158 0.000 0.633 40 G HN 0.999 nan 8.290 nan 0.000 0.525 41 K N 0.669 120.858 120.400 -0.352 0.000 2.123 41 K HA 0.617 4.937 4.320 0.000 0.000 0.259 41 K C -0.563 175.518 176.600 -0.866 0.000 0.960 41 K CA -0.803 55.166 56.287 -0.529 0.000 0.872 41 K CB 0.969 33.257 32.500 -0.353 0.000 1.079 41 K HN 0.347 nan 8.250 nan 0.000 0.440 42 H N 1.798 120.456 119.070 -0.688 0.000 2.495 42 H HA 0.319 4.875 4.556 -0.000 0.000 0.348 42 H C -0.922 173.886 175.328 -0.866 0.000 1.113 42 H CA -0.421 55.275 56.048 -0.587 0.000 1.195 42 H CB 1.052 30.606 29.762 -0.346 0.000 1.521 42 H HN 0.498 nan 8.280 nan 0.000 0.509 43 Y N 0.613 120.715 120.300 -0.331 0.000 2.634 43 Y HA 0.505 5.055 4.550 -0.000 0.000 0.340 43 Y C -0.322 175.420 175.900 -0.264 0.000 1.058 43 Y CA -1.017 56.886 58.100 -0.328 0.000 1.081 43 Y CB 2.034 40.183 38.460 -0.518 0.000 1.295 43 Y HN 0.308 nan 8.280 nan 0.000 0.487 44 L N 2.600 123.895 121.223 0.121 0.000 2.438 44 L HA 0.503 4.843 4.340 0.000 0.000 0.270 44 L C -1.547 175.383 176.870 0.100 0.000 0.972 44 L CA -0.792 54.072 54.840 0.039 0.000 0.831 44 L CB 2.191 44.310 42.059 0.100 0.000 1.273 44 L HN 0.507 nan 8.230 nan 0.000 0.405 45 I N 2.942 123.504 120.570 -0.013 0.000 2.404 45 I HA 0.594 4.764 4.170 0.000 0.000 0.293 45 I C -1.138 174.898 176.117 -0.135 0.000 0.992 45 I CA -0.019 61.344 61.300 0.105 0.000 1.149 45 I CB 1.086 39.189 38.000 0.172 0.000 1.315 45 I HN 0.205 nan 8.210 nan 0.000 0.446 46 F N 4.665 124.742 119.950 0.212 0.000 2.598 46 F HA 0.606 5.134 4.527 0.000 0.000 0.327 46 F C -0.477 175.511 175.800 0.314 0.000 1.057 46 F CA -0.789 57.344 58.000 0.221 0.000 0.957 46 F CB 1.592 40.680 39.000 0.146 0.000 1.278 46 F HN 0.454 nan 8.300 nan 0.000 0.484 47 D N 1.006 121.697 120.400 0.485 0.000 2.934 47 D HA 0.515 5.155 4.640 0.000 0.000 0.230 47 D C -1.575 174.837 176.300 0.187 0.000 1.204 47 D CA -0.562 53.687 54.000 0.414 0.000 0.873 47 D CB 1.846 42.951 40.800 0.508 0.000 1.645 47 D HN 0.596 nan 8.370 nan 0.000 0.502 48 K N 2.395 122.821 120.400 0.043 0.000 2.584 48 K HA 0.236 4.556 4.320 0.000 0.000 0.260 48 K C -1.075 175.438 176.600 -0.144 0.000 0.949 48 K CA -0.620 55.587 56.287 -0.133 0.000 0.888 48 K CB 0.507 32.914 32.500 -0.154 0.000 1.330 48 K HN 0.631 nan 8.250 nan 0.000 0.432 49 H N 3.430 122.484 119.070 -0.026 0.000 2.862 49 H HA -0.162 4.394 4.556 0.000 0.000 0.290 49 H C -0.478 174.790 175.328 -0.101 0.000 1.211 49 H CA 1.487 57.505 56.048 -0.051 0.000 1.140 49 H CB -1.494 28.240 29.762 -0.047 0.000 1.341 49 H HN 0.880 nan 8.280 nan 0.000 0.392 50 Q N -2.175 117.578 119.800 -0.078 0.000 2.481 50 Q HA -0.215 4.125 4.340 0.000 0.000 0.258 50 Q C -0.280 175.493 176.000 -0.379 0.000 0.961 50 Q CA 1.576 57.252 55.803 -0.212 0.000 1.121 50 Q CB -0.658 28.005 28.738 -0.125 0.000 1.503 50 Q HN 0.564 nan 8.270 nan 0.000 0.544 51 K N 0.149 120.363 120.400 -0.310 0.000 2.259 51 K HA 0.632 4.952 4.320 0.000 0.000 0.252 51 K C -0.683 175.771 176.600 -0.243 0.000 0.936 51 K CA -0.479 55.634 56.287 -0.290 0.000 0.810 51 K CB 1.217 33.674 32.500 -0.071 0.000 1.143 51 K HN -0.053 nan 8.250 nan 0.000 0.427 52 F N 0.684 120.677 119.950 0.072 0.000 2.443 52 F HA 0.372 4.899 4.527 -0.000 0.000 0.335 52 F C 0.330 176.197 175.800 0.112 0.000 1.104 52 F CA -0.769 57.290 58.000 0.099 0.000 1.013 52 F CB 2.234 41.280 39.000 0.077 0.000 1.136 52 F HN 0.282 nan 8.300 nan 0.000 0.470 53 T N 2.994 117.781 114.554 0.389 0.000 2.921 53 T HA 0.341 4.691 4.350 0.000 0.000 0.297 53 T C -0.867 174.052 174.700 0.366 0.000 1.013 53 T CA -0.780 61.490 62.100 0.283 0.000 0.990 53 T CB 1.802 70.770 68.868 0.166 0.000 1.023 53 T HN 0.510 nan 8.240 nan 0.000 0.447 54 R N 3.366 124.063 120.500 0.330 0.000 2.387 54 R HA 0.572 4.912 4.340 0.000 0.000 0.314 54 R C -1.074 175.460 176.300 0.389 0.000 0.958 54 R CA -0.705 55.634 56.100 0.399 0.000 0.846 54 R CB 0.504 31.031 30.300 0.380 0.000 1.147 54 R HN 0.432 nan 8.270 nan 0.000 0.447 55 I N 3.897 124.698 120.570 0.386 0.000 2.378 55 I HA 0.230 4.400 4.170 0.000 0.000 0.291 55 I C 0.016 176.302 176.117 0.283 0.000 0.992 55 I CA -0.542 60.888 61.300 0.216 0.000 1.154 55 I CB 1.611 39.758 38.000 0.247 0.000 1.315 55 I HN 0.664 nan 8.210 nan 0.000 0.448 56 Q N 6.472 126.382 119.800 0.182 0.000 2.256 56 Q HA 0.592 4.932 4.340 0.000 0.000 0.254 56 Q C -0.768 175.103 176.000 -0.215 0.000 0.916 56 Q CA -0.517 55.289 55.803 0.005 0.000 0.932 56 Q CB 1.688 30.550 28.738 0.208 0.000 1.207 56 Q HN 0.698 nan 8.270 nan 0.000 0.426 57 I N 0.030 120.340 120.570 -0.432 0.000 2.648 57 I HA 0.666 4.836 4.170 0.000 0.000 0.304 57 I C -1.186 174.582 176.117 -0.582 0.000 1.009 57 I CA -0.893 60.239 61.300 -0.281 0.000 1.114 57 I CB 1.217 39.169 38.000 -0.079 0.000 1.293 57 I HN 0.480 nan 8.210 nan 0.000 0.449 58 F N 1.258 121.220 119.950 0.020 0.000 2.849 58 F HA 0.854 5.381 4.527 0.000 0.000 0.341 58 F C 1.157 176.966 175.800 0.015 0.000 1.185 58 F CA -0.009 58.005 58.000 0.024 0.000 1.007 58 F CB 0.015 39.039 39.000 0.039 0.000 1.454 58 F HN 0.912 nan 8.300 nan 0.000 0.518 59 G N 0.974 109.929 108.800 0.259 0.000 2.627 59 G HA2 -0.348 3.612 3.960 0.000 0.000 0.312 59 G HA3 -0.348 3.612 3.960 0.000 0.000 0.312 59 G C 0.826 175.770 174.900 0.073 0.000 1.299 59 G CA 0.765 45.951 45.100 0.143 0.000 0.989 59 G HN 0.718 nan 8.290 nan 0.000 0.547 60 K N 0.516 120.952 120.400 0.059 0.000 2.360 60 K HA -0.036 4.284 4.320 0.000 0.000 0.201 60 K C 1.896 178.503 176.600 0.012 0.000 1.046 60 K CA 1.127 57.431 56.287 0.030 0.000 0.945 60 K CB -0.144 32.377 32.500 0.034 0.000 0.750 60 K HN 0.408 nan 8.250 nan 0.000 0.464 61 D N 1.230 121.646 120.400 0.026 0.000 2.144 61 D HA -0.131 4.509 4.640 0.000 0.000 0.199 61 D C 1.805 178.073 176.300 -0.054 0.000 0.984 61 D CA 0.757 54.763 54.000 0.009 0.000 0.834 61 D CB -0.003 40.822 40.800 0.041 0.000 0.955 61 D HN 0.033 nan 8.370 nan 0.000 0.465 62 I N 1.161 121.669 120.570 -0.104 0.000 2.113 62 I HA -0.242 3.928 4.170 0.000 0.000 0.242 62 I C 2.098 178.094 176.117 -0.202 0.000 1.064 62 I CA 1.494 62.641 61.300 -0.256 0.000 1.320 62 I CB -0.989 36.817 38.000 -0.324 0.000 1.028 62 I HN 0.168 nan 8.210 nan 0.000 0.406 63 E N -0.249 119.882 120.200 -0.115 0.000 2.140 63 E HA -0.101 4.249 4.350 0.000 0.000 0.191 63 E C 2.322 178.894 176.600 -0.046 0.000 0.973 63 E CA 0.099 56.454 56.400 -0.076 0.000 0.829 63 E CB 0.028 29.700 29.700 -0.048 0.000 0.781 63 E HN 0.347 nan 8.360 nan 0.000 0.466 64 R N 0.986 121.467 120.500 -0.031 0.000 2.083 64 R HA -0.079 4.261 4.340 0.000 0.000 0.237 64 R C 1.378 177.669 176.300 -0.015 0.000 1.137 64 R CA 1.029 57.121 56.100 -0.012 0.000 0.951 64 R CB -0.031 30.271 30.300 0.003 0.000 0.851 64 R HN 0.108 nan 8.270 nan 0.000 0.434 65 L N 1.517 122.725 121.223 -0.024 0.000 2.928 65 L HA 0.153 4.493 4.340 0.000 0.000 0.236 65 L C 1.665 178.513 176.870 -0.036 0.000 1.290 65 L CA -0.188 54.639 54.840 -0.023 0.000 1.099 65 L CB 0.229 42.282 42.059 -0.010 0.000 1.437 65 L HN 0.185 nan 8.230 nan 0.000 0.493 66 K N 0.923 121.300 120.400 -0.038 0.000 2.009 66 K HA -0.121 4.199 4.320 0.000 0.000 0.210 66 K C 1.137 177.730 176.600 -0.012 0.000 1.049 66 K CA 1.515 57.780 56.287 -0.037 0.000 0.929 66 K CB -0.071 32.411 32.500 -0.031 0.000 0.714 66 K HN 0.475 nan 8.250 nan 0.000 0.440 67 T N -1.043 113.505 114.554 -0.009 0.000 2.856 67 T HA -0.075 4.275 4.350 0.000 0.000 0.329 67 T C 0.984 175.688 174.700 0.006 0.000 1.094 67 T CA -0.039 62.061 62.100 0.000 0.000 1.112 67 T CB 1.033 69.897 68.868 -0.007 0.000 1.009 67 T HN 0.385 nan 8.240 nan 0.000 0.550 68 R N 1.515 122.033 120.500 0.029 0.000 2.092 68 R HA -0.025 4.315 4.340 0.000 0.000 0.231 68 R C 0.518 176.836 176.300 0.030 0.000 1.119 68 R CA 0.942 57.080 56.100 0.064 0.000 0.970 68 R CB -0.060 30.297 30.300 0.096 0.000 0.864 68 R HN 0.825 nan 8.270 nan 0.000 0.440 69 K N 0.681 121.066 120.400 -0.025 0.000 2.159 69 K HA 0.298 4.618 4.320 0.000 0.000 0.266 69 K C -1.068 175.418 176.600 -0.190 0.000 0.975 69 K CA -0.742 55.437 56.287 -0.179 0.000 0.865 69 K CB 1.440 33.896 32.500 -0.072 0.000 1.087 69 K HN -0.047 nan 8.250 nan 0.000 0.446 70 N N 3.974 122.494 118.700 -0.301 0.000 2.640 70 N HA 0.214 4.954 4.740 0.000 0.000 0.262 70 N C -2.820 172.603 175.510 -0.146 0.000 1.174 70 N CA -1.037 51.913 53.050 -0.167 0.000 0.791 70 N CB 2.012 40.428 38.487 -0.118 0.000 1.279 70 N HN 0.529 nan 8.380 nan 0.000 0.535 71 P HA 0.209 nan 4.420 nan 0.000 0.281 71 P C 0.540 177.848 177.300 0.013 0.000 1.281 71 P CA 0.237 63.312 63.100 -0.041 0.000 0.811 71 P CB 1.017 32.698 31.700 -0.032 0.000 1.154 72 G N -0.281 108.540 108.800 0.035 0.000 2.338 72 G HA2 -0.201 3.759 3.960 0.000 0.000 0.296 72 G HA3 -0.201 3.759 3.960 0.000 0.000 0.296 72 G C -0.347 174.589 174.900 0.061 0.000 1.040 72 G CA 0.064 45.192 45.100 0.046 0.000 1.004 72 G HN 0.415 nan 8.290 nan 0.000 0.509 73 L N -0.465 120.812 121.223 0.089 0.000 2.334 73 L HA 0.637 4.977 4.340 0.000 0.000 0.273 73 L C -0.488 176.416 176.870 0.056 0.000 1.013 73 L CA -1.199 53.699 54.840 0.096 0.000 0.816 73 L CB 1.730 43.897 42.059 0.180 0.000 1.278 73 L HN -0.042 nan 8.230 nan 0.000 0.431 74 D N 2.381 122.799 120.400 0.029 0.000 2.256 74 D HA 0.572 5.212 4.640 0.000 0.000 0.246 74 D C -0.700 175.576 176.300 -0.040 0.000 1.042 74 D CA -0.129 53.870 54.000 -0.001 0.000 0.841 74 D CB 2.469 43.285 40.800 0.027 0.000 1.223 74 D HN 0.089 nan 8.370 nan 0.000 0.470 75 I N 2.124 122.629 120.570 -0.108 0.000 2.466 75 I HA 0.267 4.437 4.170 0.000 0.000 0.289 75 I C -0.687 175.391 176.117 -0.065 0.000 1.026 75 I CA -0.795 60.413 61.300 -0.155 0.000 1.078 75 I CB 1.300 39.030 38.000 -0.450 0.000 1.249 75 I HN 0.234 nan 8.210 nan 0.000 0.429 76 F N 7.392 127.256 119.950 -0.144 0.000 2.350 76 F HA 0.483 5.010 4.527 0.000 0.000 0.365 76 F C -0.324 175.361 175.800 -0.191 0.000 1.122 76 F CA -0.518 57.393 58.000 -0.148 0.000 1.139 76 F CB 0.859 39.792 39.000 -0.113 0.000 1.220 76 F HN 0.133 nan 8.300 nan 0.000 0.499 77 V N 6.826 126.313 119.914 -0.711 0.000 2.427 77 V HA 0.513 4.633 4.120 0.000 0.000 0.286 77 V C -0.523 175.093 176.094 -0.796 0.000 1.034 77 V CA -0.750 61.190 62.300 -0.600 0.000 0.893 77 V CB 1.435 33.025 31.823 -0.388 0.000 0.982 77 V HN 0.491 nan 8.190 nan 0.000 0.452 78 V N 4.619 124.172 119.914 -0.601 0.000 2.482 78 V HA 0.342 4.462 4.120 0.000 0.000 0.295 78 V C 0.037 175.929 176.094 -0.336 0.000 1.026 78 V CA -1.073 60.877 62.300 -0.584 0.000 0.856 78 V CB 1.697 33.126 31.823 -0.657 0.000 1.001 78 V HN 0.892 nan 8.190 nan 0.000 0.424 79 K N 3.799 124.044 120.400 -0.258 0.000 2.436 79 K HA 0.120 4.440 4.320 0.000 0.000 0.282 79 K C 0.613 177.177 176.600 -0.059 0.000 1.044 79 K CA 0.156 56.359 56.287 -0.140 0.000 1.028 79 K CB 0.672 33.117 32.500 -0.091 0.000 0.919 79 K HN 0.669 nan 8.250 nan 0.000 0.474 80 E N 2.237 122.396 120.200 -0.069 0.000 2.330 80 E HA 0.141 4.491 4.350 0.000 0.000 0.200 80 E C -0.153 176.496 176.600 0.081 0.000 0.922 80 E CA 0.327 56.722 56.400 -0.007 0.000 0.935 80 E CB 0.990 30.537 29.700 -0.254 0.000 0.917 80 E HN 0.664 nan 8.360 nan 0.000 0.491 81 A N 0.960 123.847 122.820 0.111 0.000 2.540 81 A HA 0.549 4.869 4.320 0.000 0.000 0.291 81 A C -1.342 176.309 177.584 0.112 0.000 1.083 81 A CA -0.349 51.755 52.037 0.113 0.000 0.650 81 A CB 1.391 20.465 19.000 0.123 0.000 1.292 81 A HN 0.061 nan 8.150 nan 0.000 0.435 88 V N 1.641 121.634 119.914 0.131 0.000 2.649 88 V HA 0.864 4.984 4.120 0.000 0.000 0.292 88 V C -0.348 175.851 176.094 0.175 0.000 1.055 88 V CA -0.544 61.820 62.300 0.107 0.000 1.023 88 V CB 0.832 32.675 31.823 0.034 0.000 0.992 88 V HN 0.687 nan 8.190 nan 0.000 0.480 89 F N 3.942 123.879 119.950 -0.021 0.000 2.469 89 F HA 0.802 5.329 4.527 0.000 0.000 0.332 89 F C 0.148 175.878 175.800 -0.118 0.000 1.103 89 F CA -0.065 57.915 58.000 -0.034 0.000 0.979 89 F CB 1.791 40.768 39.000 -0.038 0.000 1.137 89 F HN 0.907 nan 8.300 nan 0.000 0.463 90 S N 3.836 119.001 115.700 -0.892 0.000 2.607 90 S HA 0.615 5.085 4.470 0.000 0.000 0.273 90 S C -2.045 172.081 174.600 -0.790 0.000 1.148 90 S CA -0.452 57.286 58.200 -0.769 0.000 0.833 90 S CB 0.770 63.744 63.200 -0.375 0.000 1.130 90 S HN 0.412 nan 8.310 nan 0.000 0.470 91 Y N 2.310 122.444 120.300 -0.277 0.000 2.335 91 Y HA 0.573 5.123 4.550 -0.000 0.000 0.339 91 Y C 1.389 177.343 175.900 0.090 0.000 0.987 91 Y CA 0.364 58.458 58.100 -0.011 0.000 1.140 91 Y CB 0.890 39.402 38.460 0.086 0.000 1.173 91 Y HN 1.152 nan 8.280 nan 0.000 0.486 92 G N 2.311 111.331 108.800 0.366 0.000 2.614 92 G HA2 -0.046 3.914 3.960 0.000 0.000 0.303 92 G HA3 -0.046 3.914 3.960 0.000 0.000 0.303 92 G C 1.008 175.994 174.900 0.142 0.000 1.270 92 G CA 0.551 45.807 45.100 0.260 0.000 0.988 92 G HN 1.897 nan 8.290 nan 0.000 0.551 93 G N -2.878 106.001 108.800 0.132 0.000 2.160 93 G HA2 0.095 4.055 3.960 0.000 0.000 0.251 93 G HA3 0.095 4.055 3.960 0.000 0.000 0.251 93 G C 0.327 175.277 174.900 0.083 0.000 1.008 93 G CA 1.003 46.178 45.100 0.125 0.000 0.724 93 G HN 1.827 nan 8.290 nan 0.000 0.514 94 V N 1.289 121.251 119.914 0.080 0.000 2.465 94 V HA 0.817 4.938 4.120 0.000 0.000 0.279 94 V C 0.700 176.831 176.094 0.062 0.000 1.045 94 V CA 0.424 62.765 62.300 0.069 0.000 0.938 94 V CB 1.399 33.290 31.823 0.112 0.000 0.986 94 V HN 0.922 nan 8.190 nan 0.000 0.467 95 T N 1.615 116.201 114.554 0.052 0.000 2.868 95 T HA 0.530 4.880 4.350 0.000 0.000 0.306 95 T C -0.883 173.846 174.700 0.050 0.000 1.224 95 T CA -1.169 60.958 62.100 0.045 0.000 1.012 95 T CB 2.015 70.904 68.868 0.034 0.000 1.221 95 T HN 0.347 nan 8.240 nan 0.000 0.499 96 K N 2.069 122.497 120.400 0.046 0.000 2.249 96 K HA 0.252 4.572 4.320 0.000 0.000 0.280 96 K C 0.668 177.298 176.600 0.050 0.000 1.033 96 K CA -0.535 55.781 56.287 0.049 0.000 0.946 96 K CB 1.313 33.840 32.500 0.045 0.000 1.005 96 K HN 0.845 nan 8.250 nan 0.000 0.469 97 K N 1.610 122.042 120.400 0.053 0.000 2.230 97 K HA 0.073 4.393 4.320 0.000 0.000 0.253 97 K C -0.020 176.623 176.600 0.071 0.000 1.008 97 K CA -0.384 55.937 56.287 0.058 0.000 0.910 97 K CB 0.274 32.807 32.500 0.055 0.000 0.994 97 K HN 0.215 nan 8.250 nan 0.000 0.495 98 N N 1.231 119.985 118.700 0.089 0.000 2.454 98 N HA -0.052 4.688 4.740 0.000 0.000 0.254 98 N C 0.297 175.884 175.510 0.128 0.000 1.228 98 N CA 0.017 53.149 53.050 0.137 0.000 0.900 98 N CB 1.166 39.776 38.487 0.204 0.000 1.089 98 N HN 0.623 nan 8.380 nan 0.000 0.449 99 Q N 0.405 120.288 119.800 0.138 0.000 2.402 99 Q HA 0.318 4.658 4.340 0.000 0.000 0.231 99 Q C 0.633 176.676 176.000 0.072 0.000 0.888 99 Q CA 0.180 56.037 55.803 0.089 0.000 0.938 99 Q CB 0.274 29.055 28.738 0.071 0.000 1.086 99 Q HN 0.738 nan 8.270 nan 0.000 0.543 100 G N -0.473 108.397 108.800 0.117 0.000 2.535 100 G HA2 0.606 4.566 3.960 0.000 0.000 0.303 100 G HA3 0.606 4.566 3.960 0.000 0.000 0.303 100 G C -1.067 173.698 174.900 -0.225 0.000 1.237 100 G CA -0.152 44.903 45.100 -0.075 0.000 0.986 100 G HN 0.269 nan 8.290 nan 0.000 0.494 101 A N -0.587 121.937 122.820 -0.494 0.000 2.317 101 A HA 0.763 5.083 4.320 0.000 0.000 0.327 101 A C -1.620 175.521 177.584 -0.739 0.000 1.178 101 A CA -0.508 51.301 52.037 -0.380 0.000 0.817 101 A CB 0.676 19.563 19.000 -0.189 0.000 1.189 101 A HN 0.596 nan 8.150 nan 0.000 0.489 102 Y N 0.787 121.118 120.300 0.052 0.000 2.396 102 Y HA 0.294 4.844 4.550 -0.000 0.000 0.332 102 Y C 0.424 176.372 175.900 0.080 0.000 1.034 102 Y CA -0.533 57.603 58.100 0.060 0.000 1.057 102 Y CB 1.328 39.822 38.460 0.057 0.000 1.220 102 Y HN 0.789 nan 8.280 nan 0.000 0.440 103 Y N 1.495 121.844 120.300 0.082 0.000 2.181 103 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 103 Y C 0.933 176.878 175.900 0.075 0.000 1.146 103 Y CA 2.399 60.526 58.100 0.044 0.000 1.164 103 Y CB 0.319 38.777 38.460 -0.003 0.000 0.982 103 Y HN 0.838 nan 8.280 nan 0.000 0.515 104 D N -2.969 117.496 120.400 0.108 0.000 3.612 104 D HA 0.100 4.740 4.640 0.000 0.000 0.152 104 D C -1.148 175.299 176.300 0.245 0.000 1.365 104 D CA 0.015 54.084 54.000 0.116 0.000 1.440 104 D CB -0.410 40.460 40.800 0.117 0.000 1.533 104 D HN -0.081 nan 8.370 nan 0.000 0.347 105 Y N 1.519 121.907 120.300 0.147 0.000 2.301 105 Y HA 0.367 4.917 4.550 0.000 0.000 0.328 105 Y C 1.019 176.886 175.900 -0.054 0.000 1.242 105 Y CA -0.569 57.436 58.100 -0.158 0.000 1.323 105 Y CB 0.555 38.892 38.460 -0.205 0.000 1.266 105 Y HN 0.309 nan 8.280 nan 0.000 0.527 106 L N 0.096 121.277 121.223 -0.069 0.000 2.664 106 L HA 0.511 4.851 4.340 0.000 0.000 0.233 106 L C -0.592 176.303 176.870 0.041 0.000 1.113 106 L CA 0.224 55.008 54.840 -0.095 0.000 0.896 106 L CB 0.404 42.177 42.059 -0.476 0.000 1.163 106 L HN 0.709 nan 8.230 nan 0.000 0.497 107 N N 0.588 119.372 118.700 0.140 0.000 2.555 107 N HA 0.540 5.280 4.740 0.000 0.000 0.265 107 N C -1.566 173.949 175.510 0.008 0.000 1.135 107 N CA 0.291 53.400 53.050 0.098 0.000 0.925 107 N CB 2.327 40.811 38.487 -0.005 0.000 1.662 107 N HN 0.120 nan 8.380 nan 0.000 0.489 108 A N 2.768 125.523 122.820 -0.109 0.000 3.297 108 A HA 0.428 4.748 4.320 0.000 0.000 0.304 108 A C -2.559 174.843 177.584 -0.303 0.000 0.963 108 A CA -0.957 50.826 52.037 -0.423 0.000 0.935 108 A CB 0.108 18.688 19.000 -0.699 0.000 1.093 108 A HN 0.470 nan 8.150 nan 0.000 0.480 109 P HA 0.136 nan 4.420 nan 0.000 0.271 109 P C -0.536 176.687 177.300 -0.129 0.000 1.218 109 P CA 0.185 63.213 63.100 -0.120 0.000 0.780 109 P CB 0.894 32.554 31.700 -0.067 0.000 0.901 110 K N 1.643 121.989 120.400 -0.091 0.000 2.270 110 K HA 0.275 4.595 4.320 0.000 0.000 0.276 110 K C -0.282 176.342 176.600 0.041 0.000 1.023 110 K CA -0.169 56.077 56.287 -0.069 0.000 0.955 110 K CB 0.281 32.732 32.500 -0.082 0.000 0.975 110 K HN 0.383 nan 8.250 nan 0.000 0.471 111 F N 3.712 123.573 119.950 -0.148 0.000 2.347 111 F HA 0.255 4.782 4.527 0.000 0.000 0.366 111 F C -0.960 174.771 175.800 -0.115 0.000 1.107 111 F CA -1.235 56.690 58.000 -0.126 0.000 1.058 111 F CB 0.714 39.636 39.000 -0.130 0.000 1.236 111 F HN 0.070 nan 8.300 nan 0.000 0.456 112 V N 8.097 127.873 119.914 -0.231 0.000 2.350 112 V HA 0.361 4.481 4.120 0.000 0.000 0.276 112 V C 0.227 176.036 176.094 -0.476 0.000 1.028 112 V CA -0.567 61.538 62.300 -0.326 0.000 0.860 112 V CB 1.118 32.827 31.823 -0.191 0.000 0.990 112 V HN 0.541 nan 8.190 nan 0.000 0.453 113 I N 5.512 125.776 120.570 -0.510 0.000 2.336 113 I HA 0.489 4.659 4.170 0.000 0.000 0.292 113 I C 0.103 176.058 176.117 -0.270 0.000 0.991 113 I CA -0.354 60.650 61.300 -0.494 0.000 1.227 113 I CB 1.243 38.824 38.000 -0.699 0.000 1.366 113 I HN 0.474 nan 8.210 nan 0.000 0.466 114 K N 6.112 126.400 120.400 -0.187 0.000 2.378 114 K HA 0.572 4.892 4.320 0.000 0.000 0.252 114 K C -0.991 175.596 176.600 -0.023 0.000 0.931 114 K CA -1.009 55.227 56.287 -0.085 0.000 0.794 114 K CB 2.927 35.370 32.500 -0.095 0.000 1.181 114 K HN 0.435 nan 8.250 nan 0.000 0.425 115 K N 2.369 122.810 120.400 0.068 0.000 2.513 115 K HA 0.135 4.455 4.320 0.000 0.000 0.251 115 K C -1.284 175.358 176.600 0.071 0.000 0.939 115 K CA -0.549 55.775 56.287 0.062 0.000 0.793 115 K CB 2.011 34.555 32.500 0.072 0.000 1.241 115 K HN 0.631 nan 8.250 nan 0.000 0.431 116 E N 3.067 123.287 120.200 0.034 0.000 2.324 116 E HA 0.146 4.496 4.350 0.000 0.000 0.271 116 E C -1.277 175.345 176.600 0.037 0.000 1.028 116 E CA -0.291 56.128 56.400 0.031 0.000 0.890 116 E CB 0.919 30.629 29.700 0.016 0.000 1.004 116 E HN 0.281 nan 8.360 nan 0.000 0.431 117 V N 6.756 126.697 119.914 0.045 0.000 2.445 117 V HA 0.100 4.220 4.120 0.000 0.000 0.283 117 V C 0.082 176.195 176.094 0.031 0.000 1.014 117 V CA -0.620 61.704 62.300 0.040 0.000 0.852 117 V CB 1.160 33.022 31.823 0.066 0.000 1.021 117 V HN 0.959 nan 8.190 nan 0.000 0.435 118 D N 4.110 124.523 120.400 0.021 0.000 4.049 118 D HA -0.333 4.307 4.640 0.000 0.000 0.154 118 D C 1.545 177.854 176.300 0.016 0.000 0.764 118 D CA 2.241 56.251 54.000 0.017 0.000 1.058 118 D CB -0.644 40.165 40.800 0.016 0.000 0.472 118 D HN 0.779 nan 8.370 nan 0.000 0.449 119 A N 1.334 124.163 122.820 0.016 0.000 2.278 119 A HA 0.534 4.854 4.320 0.000 0.000 0.212 119 A C 0.919 178.511 177.584 0.013 0.000 1.213 119 A CA 1.662 53.706 52.037 0.012 0.000 0.840 119 A CB -0.042 18.964 19.000 0.010 0.000 0.866 119 A HN 0.561 nan 8.150 nan 0.000 0.489 120 G N -1.820 106.992 108.800 0.020 0.000 3.058 120 G HA2 0.516 4.476 3.960 0.000 0.000 0.282 120 G HA3 0.516 4.476 3.960 0.000 0.000 0.282 120 G C -1.478 173.440 174.900 0.029 0.000 1.248 120 G CA -0.204 44.909 45.100 0.021 0.000 0.822 120 G HN 0.313 nan 8.290 nan 0.000 0.579 121 V N 0.130 120.062 119.914 0.030 0.000 2.638 121 V HA 0.457 4.577 4.120 0.000 0.000 0.306 121 V C -1.459 174.672 176.094 0.062 0.000 1.052 121 V CA -0.717 61.606 62.300 0.039 0.000 0.885 121 V CB 1.649 33.471 31.823 -0.002 0.000 0.999 121 V HN 0.743 nan 8.190 nan 0.000 0.424 122 Y N 3.093 123.384 120.300 -0.014 0.000 2.323 122 Y HA 0.694 5.244 4.550 -0.000 0.000 0.331 122 Y C 0.117 176.004 175.900 -0.022 0.000 1.092 122 Y CA 0.105 58.205 58.100 -0.000 0.000 1.150 122 Y CB 1.650 40.122 38.460 0.021 0.000 1.200 122 Y HN 0.678 nan 8.280 nan 0.000 0.472 123 T N 5.769 119.854 114.554 -0.782 0.000 2.886 123 T HA 0.274 4.624 4.350 0.000 0.000 0.292 123 T C -1.994 172.297 174.700 -0.682 0.000 1.012 123 T CA -0.581 61.185 62.100 -0.556 0.000 0.982 123 T CB 0.839 69.523 68.868 -0.306 0.000 1.018 123 T HN 0.693 nan 8.240 nan 0.000 0.451 124 H N 1.150 119.943 119.070 -0.461 0.000 2.667 124 H HA 0.705 5.261 4.556 -0.000 0.000 0.353 124 H C -1.649 173.570 175.328 -0.183 0.000 1.072 124 H CA -0.512 55.403 56.048 -0.221 0.000 1.214 124 H CB 1.008 30.798 29.762 0.046 0.000 1.600 124 H HN 0.409 nan 8.280 nan 0.000 0.527 125 V N 6.118 125.639 119.914 -0.656 0.000 2.531 125 V HA 0.415 4.535 4.120 0.000 0.000 0.301 125 V C -0.725 175.075 176.094 -0.491 0.000 1.034 125 V CA -0.733 61.289 62.300 -0.464 0.000 0.865 125 V CB 1.413 33.075 31.823 -0.268 0.000 0.995 125 V HN 0.912 nan 8.190 nan 0.000 0.424 126 K N 3.688 123.922 120.400 -0.278 0.000 2.480 126 K HA 0.793 5.113 4.320 0.000 0.000 0.258 126 K C -1.078 175.451 176.600 -0.118 0.000 0.990 126 K CA -1.223 54.988 56.287 -0.126 0.000 0.857 126 K CB 2.096 34.636 32.500 0.066 0.000 1.384 126 K HN 0.250 nan 8.250 nan 0.000 0.446 127 R N 1.423 121.799 120.500 -0.207 0.000 2.265 127 R HA 0.197 4.537 4.340 0.000 0.000 0.319 127 R C -0.982 175.041 176.300 -0.461 0.000 1.006 127 R CA -0.745 55.096 56.100 -0.431 0.000 0.880 127 R CB 0.571 30.386 30.300 -0.807 0.000 1.077 127 R HN 0.767 nan 8.270 nan 0.000 0.454 128 H N 2.886 121.701 119.070 -0.425 0.000 2.787 128 H HA 0.216 4.772 4.556 -0.000 0.000 0.275 128 H C -0.651 174.456 175.328 -0.368 0.000 1.183 128 H CA -0.356 55.496 56.048 -0.325 0.000 1.290 128 H CB -0.202 29.387 29.762 -0.289 0.000 1.438 128 H HN 0.371 nan 8.280 nan 0.000 0.487 129 Y N 4.584 124.624 120.300 -0.434 0.000 2.620 129 Y HA 0.022 4.572 4.550 -0.000 0.000 0.330 129 Y C 0.343 175.904 175.900 -0.565 0.000 1.186 129 Y CA 0.080 57.879 58.100 -0.502 0.000 1.467 129 Y CB 0.264 38.448 38.460 -0.461 0.000 1.262 129 Y HN 0.481 nan 8.280 nan 0.000 0.550 130 I N 4.513 124.854 120.570 -0.382 0.000 2.404 130 I HA 0.099 4.269 4.170 0.000 0.000 0.293 130 I C -0.529 175.310 176.117 -0.463 0.000 0.992 130 I CA -1.051 60.081 61.300 -0.280 0.000 1.149 130 I CB 1.179 39.106 38.000 -0.121 0.000 1.315 130 I HN 0.710 nan 8.210 nan 0.000 0.446 131 Y N 3.635 123.922 120.300 -0.022 0.000 2.453 131 Y HA 0.297 4.847 4.550 -0.000 0.000 0.247 131 Y C 0.556 176.368 175.900 -0.147 0.000 1.124 131 Y CA -0.254 57.806 58.100 -0.066 0.000 1.243 131 Y CB 0.639 39.084 38.460 -0.024 0.000 1.213 131 Y HN 0.350 nan 8.280 nan 0.000 0.523 132 K N 0.618 121.012 120.400 -0.010 0.000 2.207 132 K HA 0.228 4.548 4.320 0.000 0.000 0.255 132 K C 0.291 176.837 176.600 -0.090 0.000 0.941 132 K CA -0.442 55.821 56.287 -0.041 0.000 0.825 132 K CB 1.752 34.263 32.500 0.017 0.000 1.119 132 K HN 0.112 nan 8.250 nan 0.000 0.430 133 E N 1.403 121.559 120.200 -0.074 0.000 2.150 133 E HA -0.127 4.223 4.350 0.000 0.000 0.193 133 E C -0.360 176.236 176.600 -0.006 0.000 0.985 133 E CA 1.062 57.441 56.400 -0.036 0.000 0.814 133 E CB 0.261 29.986 29.700 0.041 0.000 0.752 133 E HN 0.431 nan 8.360 nan 0.000 0.466 134 E N 0.844 121.046 120.200 0.004 0.000 2.199 134 E HA 0.380 4.730 4.350 0.000 0.000 0.265 134 E C -1.579 175.021 176.600 0.000 0.000 0.882 134 E CA -0.402 56.003 56.400 0.009 0.000 0.759 134 E CB 2.912 32.625 29.700 0.022 0.000 1.148 134 E HN -0.141 nan 8.360 nan 0.000 0.412 135 V N 2.680 122.587 119.914 -0.012 0.000 2.638 135 V HA 0.389 4.509 4.120 0.000 0.000 0.306 135 V C -0.498 175.572 176.094 -0.040 0.000 1.052 135 V CA -0.492 61.792 62.300 -0.026 0.000 0.885 135 V CB 2.022 33.827 31.823 -0.030 0.000 0.999 135 V HN 0.782 nan 8.190 nan 0.000 0.424 136 S N 6.412 122.086 115.700 -0.044 0.000 2.584 136 S HA 0.416 4.886 4.470 0.000 0.000 0.273 136 S C 1.042 175.602 174.600 -0.066 0.000 1.311 136 S CA -0.647 57.529 58.200 -0.041 0.000 1.034 136 S CB 1.305 64.505 63.200 0.000 0.000 0.939 136 S HN 0.758 nan 8.310 nan 0.000 0.513 137 L N 1.402 122.586 121.223 -0.065 0.000 2.191 137 L HA -0.109 4.231 4.340 0.000 0.000 0.212 137 L C 2.756 179.575 176.870 -0.086 0.000 1.103 137 L CA 1.373 56.204 54.840 -0.015 0.000 0.769 137 L CB -0.562 41.508 42.059 0.018 0.000 0.908 137 L HN 0.884 nan 8.230 nan 0.000 0.438 138 K N 0.868 121.232 120.400 -0.059 0.000 2.009 138 K HA -0.283 4.037 4.320 0.000 0.000 0.210 138 K C 2.023 178.600 176.600 -0.038 0.000 1.049 138 K CA 2.085 58.370 56.287 -0.003 0.000 0.929 138 K CB -0.060 32.503 32.500 0.106 0.000 0.714 138 K HN 0.286 nan 8.250 nan 0.000 0.440 139 E N 0.470 120.531 120.200 -0.232 0.000 2.077 139 E HA -0.170 4.180 4.350 0.000 0.000 0.193 139 E C 2.233 178.623 176.600 -0.350 0.000 0.989 139 E CA 0.923 56.891 56.400 -0.720 0.000 0.800 139 E CB -0.019 29.144 29.700 -0.894 0.000 0.746 139 E HN 0.330 nan 8.360 nan 0.000 0.452 140 L N 0.656 121.760 121.223 -0.198 0.000 2.017 140 L HA -0.209 4.131 4.340 0.000 0.000 0.208 140 L C 2.425 179.199 176.870 -0.160 0.000 1.073 140 L CA 1.793 56.544 54.840 -0.149 0.000 0.745 140 L CB -0.447 41.584 42.059 -0.047 0.000 0.894 140 L HN 0.274 nan 8.230 nan 0.000 0.432 141 D N -0.346 119.884 120.400 -0.283 0.000 2.104 141 D HA -0.292 4.348 4.640 0.000 0.000 0.194 141 D C 2.059 178.278 176.300 -0.134 0.000 0.994 141 D CA 1.379 55.057 54.000 -0.535 0.000 0.830 141 D CB -0.114 40.062 40.800 -1.041 0.000 0.959 141 D HN 0.201 nan 8.370 nan 0.000 0.452 142 F N 0.993 120.940 119.950 -0.005 0.000 2.075 142 F HA -0.093 4.434 4.527 0.000 0.000 0.297 142 F C 2.101 177.998 175.800 0.161 0.000 1.113 142 F CA 1.295 59.459 58.000 0.273 0.000 1.218 142 F CB -0.029 39.194 39.000 0.372 0.000 0.984 142 F HN -0.152 nan 8.300 nan 0.000 0.472 143 K N 0.413 120.960 120.400 0.244 0.000 2.097 143 K HA -0.113 4.207 4.320 0.000 0.000 0.206 143 K C 2.188 178.827 176.600 0.065 0.000 1.049 143 K CA 1.365 57.764 56.287 0.187 0.000 0.933 143 K CB -0.784 31.828 32.500 0.187 0.000 0.717 143 K HN 0.385 nan 8.250 nan 0.000 0.442 144 L N 0.428 121.594 121.223 -0.096 0.000 2.056 144 L HA -0.112 4.228 4.340 0.000 0.000 0.207 144 L C 2.604 179.481 176.870 0.012 0.000 1.078 144 L CA 1.107 55.840 54.840 -0.180 0.000 0.749 144 L CB -0.312 41.495 42.059 -0.420 0.000 0.901 144 L HN 0.130 nan 8.230 nan 0.000 0.433 145 R N -0.284 120.145 120.500 -0.119 0.000 2.092 145 R HA -0.190 4.150 4.340 0.000 0.000 0.231 145 R C 2.230 178.488 176.300 -0.070 0.000 1.119 145 R CA 1.206 57.198 56.100 -0.180 0.000 0.970 145 R CB -0.322 29.624 30.300 -0.591 0.000 0.864 145 R HN 0.450 nan 8.270 nan 0.000 0.440 146 Q N 0.206 119.960 119.800 -0.077 0.000 2.096 146 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 146 Q C 1.797 177.870 176.000 0.121 0.000 0.982 146 Q CA 1.700 57.494 55.803 -0.015 0.000 0.850 146 Q CB -0.203 28.524 28.738 -0.018 0.000 0.901 146 Q HN 0.372 nan 8.270 nan 0.000 0.422 147 Y N 0.662 121.012 120.300 0.083 0.000 2.200 147 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 147 Y C 1.804 177.840 175.900 0.226 0.000 1.137 147 Y CA 1.493 59.701 58.100 0.179 0.000 1.163 147 Y CB -0.044 38.586 38.460 0.283 0.000 0.988 147 Y HN 0.115 nan 8.280 nan 0.000 0.518 148 L N -0.749 120.660 121.223 0.309 0.000 2.141 148 L HA -0.192 4.148 4.340 0.000 0.000 0.209 148 L C 2.250 179.155 176.870 0.058 0.000 1.094 148 L CA 1.068 56.055 54.840 0.246 0.000 0.763 148 L CB -0.439 41.711 42.059 0.152 0.000 0.908 148 L HN 0.252 nan 8.230 nan 0.000 0.437 149 I N -0.509 120.061 120.570 0.001 0.000 2.233 149 I HA -0.270 3.900 4.170 0.000 0.000 0.243 149 I C 2.672 178.747 176.117 -0.069 0.000 1.093 149 I CA 0.984 62.272 61.300 -0.021 0.000 1.380 149 I CB -0.126 37.901 38.000 0.047 0.000 1.067 149 I HN 0.262 nan 8.210 nan 0.000 0.413 150 Q N 1.205 120.952 119.800 -0.089 0.000 2.124 150 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 150 Q C 1.543 177.366 176.000 -0.295 0.000 0.977 150 Q CA 1.783 57.495 55.803 -0.153 0.000 0.850 150 Q CB 0.025 28.690 28.738 -0.122 0.000 0.901 150 Q HN 0.448 nan 8.270 nan 0.000 0.429 151 N N -1.774 116.651 118.700 -0.459 0.000 2.210 151 N HA 0.095 4.835 4.740 0.000 0.000 0.203 151 N C -0.471 174.312 175.510 -1.212 0.000 1.175 151 N CA 0.200 52.734 53.050 -0.860 0.000 0.894 151 N CB 0.693 38.447 38.487 -1.222 0.000 1.041 151 N HN 0.184 nan 8.380 nan 0.000 0.506 152 F N 1.241 121.045 119.950 -0.244 0.000 2.815 152 F HA 0.283 4.810 4.527 -0.000 0.000 0.335 152 F C -0.096 175.600 175.800 -0.173 0.000 1.179 152 F CA -0.725 57.146 58.000 -0.214 0.000 1.204 152 F CB 0.274 39.163 39.000 -0.185 0.000 1.050 152 F HN -0.269 nan 8.300 nan 0.000 0.510 153 D N 0.834 121.181 120.400 -0.089 0.000 2.882 153 D HA -0.211 4.429 4.640 0.000 0.000 0.229 153 D C 0.192 176.462 176.300 -0.051 0.000 1.167 153 D CA 0.473 54.434 54.000 -0.065 0.000 0.759 153 D CB -1.124 39.639 40.800 -0.063 0.000 1.088 153 D HN 0.243 nan 8.370 nan 0.000 0.425 154 L N 0.089 121.257 121.223 -0.092 0.000 2.499 154 L HA 0.014 4.354 4.340 0.000 0.000 0.273 154 L C 0.508 177.266 176.870 -0.187 0.000 1.195 154 L CA 0.295 54.974 54.840 -0.269 0.000 0.882 154 L CB -0.279 41.519 42.059 -0.436 0.000 1.133 154 L HN 0.221 nan 8.230 nan 0.000 0.483 155 Y N 2.144 122.482 120.300 0.063 0.000 4.841 155 Y HA -0.295 4.255 4.550 0.000 0.000 0.242 155 Y C 1.392 177.379 175.900 0.144 0.000 1.002 155 Y CA 0.963 59.120 58.100 0.095 0.000 2.011 155 Y CB -2.067 36.476 38.460 0.138 0.000 1.554 155 Y HN 0.677 nan 8.280 nan 0.000 0.618 156 K N 0.698 121.207 120.400 0.182 0.000 2.356 156 K HA 0.077 4.397 4.320 0.000 0.000 0.195 156 K C 0.916 177.580 176.600 0.105 0.000 1.037 156 K CA 0.968 57.347 56.287 0.153 0.000 1.014 156 K CB 0.426 32.953 32.500 0.045 0.000 0.815 156 K HN 0.510 nan 8.250 nan 0.000 0.507 157 K N -0.742 119.683 120.400 0.041 0.000 2.495 157 K HA 0.248 4.568 4.320 0.000 0.000 0.268 157 K C -1.028 175.534 176.600 -0.063 0.000 1.008 157 K CA -0.844 55.413 56.287 -0.049 0.000 0.882 157 K CB 0.792 33.305 32.500 0.023 0.000 1.443 157 K HN -0.335 nan 8.250 nan 0.000 0.447 158 F N 2.422 122.411 119.950 0.066 0.000 2.543 158 F HA 0.120 4.647 4.527 -0.000 0.000 0.375 158 F C -1.069 174.778 175.800 0.077 0.000 1.075 158 F CA -1.468 56.573 58.000 0.069 0.000 1.225 158 F CB 0.598 39.618 39.000 0.033 0.000 1.099 158 F HN 0.492 nan 8.300 nan 0.000 0.561 159 P HA -0.137 nan 4.420 nan 0.000 0.225 159 P C 0.277 177.667 177.300 0.150 0.000 1.156 159 P CA 0.986 64.194 63.100 0.179 0.000 0.787 159 P CB 0.395 32.224 31.700 0.215 0.000 0.802 160 K N -0.650 119.856 120.400 0.176 0.000 1.721 160 K HA -0.203 4.117 4.320 0.000 0.000 0.121 160 K C 0.621 177.271 176.600 0.084 0.000 1.152 160 K CA 2.034 58.383 56.287 0.104 0.000 0.360 160 K CB -2.041 30.506 32.500 0.078 0.000 0.626 160 K HN 0.126 nan 8.250 nan 0.000 0.878 161 D N 1.493 121.928 120.400 0.059 0.000 2.325 161 D HA 0.085 4.725 4.640 0.000 0.000 0.234 161 D C -0.316 176.012 176.300 0.047 0.000 1.122 161 D CA 0.347 54.377 54.000 0.050 0.000 0.850 161 D CB 0.010 40.829 40.800 0.032 0.000 0.921 161 D HN 0.183 nan 8.370 nan 0.000 0.513 162 S N 0.996 116.727 115.700 0.052 0.000 2.552 162 S HA 0.142 4.612 4.470 0.000 0.000 0.289 162 S C 0.535 175.166 174.600 0.051 0.000 1.304 162 S CA 0.254 58.475 58.200 0.035 0.000 1.063 162 S CB 1.146 64.356 63.200 0.017 0.000 0.848 162 S HN 0.122 nan 8.310 nan 0.000 0.499 163 K N 1.412 121.837 120.400 0.041 0.000 2.536 163 K HA 0.553 4.873 4.320 0.000 0.000 0.269 163 K C -1.199 175.443 176.600 0.070 0.000 0.965 163 K CA -0.636 55.691 56.287 0.066 0.000 0.860 163 K CB 1.827 34.355 32.500 0.048 0.000 1.423 163 K HN 0.404 nan 8.250 nan 0.000 0.438 164 I N 1.643 122.281 120.570 0.112 0.000 2.441 164 I HA 0.322 4.492 4.170 0.000 0.000 0.295 164 I C -0.638 175.464 176.117 -0.025 0.000 0.994 164 I CA -0.692 60.683 61.300 0.125 0.000 1.144 164 I CB 1.783 39.945 38.000 0.270 0.000 1.314 164 I HN 0.363 nan 8.210 nan 0.000 0.445 165 K N 5.849 126.226 120.400 -0.038 0.000 2.413 165 K HA 0.554 4.874 4.320 0.000 0.000 0.257 165 K C -1.560 174.988 176.600 -0.087 0.000 0.946 165 K CA -0.538 55.687 56.287 -0.103 0.000 0.823 165 K CB 1.784 34.205 32.500 -0.132 0.000 1.109 165 K HN 0.366 nan 8.250 nan 0.000 0.427 166 V N 6.684 126.531 119.914 -0.113 0.000 2.318 166 V HA 0.318 4.438 4.120 0.000 0.000 0.271 166 V C 0.051 176.180 176.094 0.057 0.000 1.030 166 V CA -0.647 61.628 62.300 -0.041 0.000 0.844 166 V CB 0.750 32.537 31.823 -0.060 0.000 1.015 166 V HN 0.693 nan 8.190 nan 0.000 0.460 167 I N 6.161 126.749 120.570 0.030 0.000 2.342 167 I HA 0.341 4.511 4.170 0.000 0.000 0.291 167 I C 0.173 176.317 176.117 0.046 0.000 1.010 167 I CA -0.201 61.126 61.300 0.045 0.000 1.308 167 I CB 1.239 39.236 38.000 -0.006 0.000 1.400 167 I HN 0.391 nan 8.210 nan 0.000 0.488 168 M N 5.196 124.829 119.600 0.055 0.000 2.368 168 M HA 0.285 4.765 4.480 0.000 0.000 0.311 168 M C 1.095 177.410 176.300 0.026 0.000 1.168 168 M CA -0.370 54.959 55.300 0.048 0.000 1.044 168 M CB 0.760 33.392 32.600 0.054 0.000 1.506 168 M HN 0.440 nan 8.290 nan 0.000 0.475 169 K N 0.710 121.124 120.400 0.023 0.000 2.442 169 K HA -0.141 4.179 4.320 0.000 0.000 0.198 169 K C 0.613 177.219 176.600 0.010 0.000 1.042 169 K CA 1.156 57.451 56.287 0.014 0.000 0.958 169 K CB -0.066 32.443 32.500 0.016 0.000 0.766 169 K HN 0.623 nan 8.250 nan 0.000 0.474 170 D N -0.971 119.434 120.400 0.008 0.000 2.340 170 D HA 0.027 4.667 4.640 0.000 0.000 0.217 170 D C 1.101 177.399 176.300 -0.005 0.000 1.081 170 D CA 0.667 54.667 54.000 0.000 0.000 0.842 170 D CB 0.430 41.227 40.800 -0.004 0.000 0.934 170 D HN 0.214 nan 8.370 nan 0.000 0.511 171 G N -0.508 108.294 108.800 0.004 0.000 2.217 171 G HA2 -0.185 3.776 3.960 0.000 0.000 0.246 171 G HA3 -0.185 3.776 3.960 0.000 0.000 0.246 171 G C 0.712 175.632 174.900 0.034 0.000 0.990 171 G CA 0.068 45.179 45.100 0.018 0.000 0.627 171 G HN 0.787 nan 8.290 nan 0.000 0.522 172 G N -0.251 108.529 108.800 -0.033 0.000 2.572 172 G HA2 0.717 4.677 3.960 0.000 0.000 0.261 172 G HA3 0.717 4.677 3.960 0.000 0.000 0.261 172 G C -0.345 174.488 174.900 -0.111 0.000 1.197 172 G CA 0.193 45.205 45.100 -0.148 0.000 0.870 172 G HN 1.594 nan 8.290 nan 0.000 0.548 173 Y N -2.100 117.996 120.300 -0.339 0.000 2.609 173 Y HA 0.699 5.249 4.550 0.000 0.000 0.336 173 Y C -1.822 173.757 175.900 -0.535 0.000 1.129 173 Y CA -2.119 55.779 58.100 -0.337 0.000 1.040 173 Y CB 1.093 39.443 38.460 -0.183 0.000 1.310 173 Y HN 0.492 nan 8.280 nan 0.000 0.460 174 Y N 0.035 120.334 120.300 -0.002 0.000 2.509 174 Y HA 0.749 5.299 4.550 -0.000 0.000 0.341 174 Y C -0.278 175.489 175.900 -0.222 0.000 1.038 174 Y CA -0.984 57.019 58.100 -0.162 0.000 1.089 174 Y CB 2.728 41.026 38.460 -0.269 0.000 1.241 174 Y HN 0.724 nan 8.280 nan 0.000 0.468 175 T N 3.324 117.836 114.554 -0.069 0.000 2.861 175 T HA 0.531 4.881 4.350 0.000 0.000 0.287 175 T C -1.496 173.159 174.700 -0.075 0.000 1.003 175 T CA -0.639 61.398 62.100 -0.105 0.000 0.977 175 T CB 0.447 69.359 68.868 0.074 0.000 0.996 175 T HN 0.178 nan 8.240 nan 0.000 0.448 176 F N 2.028 122.032 119.950 0.090 0.000 2.382 176 F HA 0.352 4.879 4.527 -0.000 0.000 0.361 176 F C 0.750 176.587 175.800 0.061 0.000 1.109 176 F CA -1.620 56.419 58.000 0.064 0.000 1.031 176 F CB 0.823 39.843 39.000 0.034 0.000 1.234 176 F HN 0.483 nan 8.300 nan 0.000 0.445 177 E N 4.276 124.624 120.200 0.246 0.000 2.217 177 E HA 0.135 4.485 4.350 0.000 0.000 0.279 177 E C 0.829 177.536 176.600 0.177 0.000 1.068 177 E CA -0.094 56.408 56.400 0.171 0.000 0.882 177 E CB 1.047 30.831 29.700 0.140 0.000 1.039 177 E HN 0.678 nan 8.360 nan 0.000 0.418 178 L N 2.893 124.212 121.223 0.159 0.000 2.465 178 L HA -0.150 4.190 4.340 0.000 0.000 0.224 178 L C 1.666 178.708 176.870 0.287 0.000 1.145 178 L CA 0.417 55.368 54.840 0.184 0.000 0.834 178 L CB -0.547 41.561 42.059 0.083 0.000 0.944 178 L HN 0.488 nan 8.230 nan 0.000 0.451 179 N N 1.363 120.195 118.700 0.220 0.000 2.521 179 N HA -0.092 4.648 4.740 0.000 0.000 0.188 179 N C 0.152 175.767 175.510 0.175 0.000 1.146 179 N CA 0.265 53.449 53.050 0.223 0.000 0.893 179 N CB -0.077 38.507 38.487 0.163 0.000 0.975 179 N HN 0.473 nan 8.380 nan 0.000 0.451 180 K N -1.780 118.722 120.400 0.170 0.000 2.556 180 K HA 0.323 4.643 4.320 0.000 0.000 0.274 180 K C -1.107 175.586 176.600 0.156 0.000 0.966 180 K CA -1.060 55.302 56.287 0.125 0.000 0.865 180 K CB 1.749 34.307 32.500 0.098 0.000 1.444 180 K HN -0.122 nan 8.250 nan 0.000 0.433 181 K N 1.431 121.899 120.400 0.113 0.000 2.319 181 K HA 0.067 4.387 4.320 0.000 0.000 0.265 181 K C -0.211 176.462 176.600 0.120 0.000 1.000 181 K CA -0.636 55.738 56.287 0.146 0.000 0.943 181 K CB 0.444 32.901 32.500 -0.071 0.000 0.950 181 K HN 0.602 nan 8.250 nan 0.000 0.485 182 L N 3.623 124.952 121.223 0.176 0.000 2.490 182 L HA -0.007 4.333 4.340 0.000 0.000 0.274 182 L C -0.648 176.199 176.870 -0.039 0.000 1.201 182 L CA 0.579 55.453 54.840 0.058 0.000 0.869 182 L CB 0.538 42.609 42.059 0.020 0.000 1.123 182 L HN 0.579 nan 8.230 nan 0.000 0.484 183 Q N 6.857 126.594 119.800 -0.105 0.000 2.274 183 Q HA 0.114 4.454 4.340 0.000 0.000 0.280 183 Q C -1.605 174.172 176.000 -0.373 0.000 1.047 183 Q CA -0.731 54.951 55.803 -0.201 0.000 0.907 183 Q CB 0.182 28.771 28.738 -0.248 0.000 1.171 183 Q HN 0.501 nan 8.270 nan 0.000 0.381 184 P HA -0.257 nan 4.420 nan 0.000 0.217 184 P C 0.648 177.271 177.300 -1.127 0.000 1.151 184 P CA 1.418 64.067 63.100 -0.752 0.000 0.849 184 P CB 0.005 31.154 31.700 -0.918 0.000 0.787 185 H N -1.174 117.399 119.070 -0.829 0.000 2.567 185 H HA 0.107 4.663 4.556 0.000 0.000 0.276 185 H C 1.233 176.344 175.328 -0.361 0.000 1.016 185 H CA 0.739 56.363 56.048 -0.707 0.000 1.186 185 H CB -0.393 29.211 29.762 -0.263 0.000 1.351 185 H HN 0.180 nan 8.280 nan 0.000 0.605 186 R N -0.227 119.875 120.500 -0.664 0.000 2.365 186 R HA 0.261 4.601 4.340 0.000 0.000 0.223 186 R C 1.776 177.958 176.300 -0.197 0.000 0.899 186 R CA 0.006 55.888 56.100 -0.364 0.000 1.059 186 R CB 0.360 30.455 30.300 -0.341 0.000 1.086 186 R HN 0.234 nan 8.270 nan 0.000 0.522 187 M N 0.059 119.517 119.600 -0.235 0.000 2.686 187 M HA -0.009 4.471 4.480 0.000 0.000 0.246 187 M C 1.024 177.350 176.300 0.044 0.000 1.096 187 M CA 1.193 56.452 55.300 -0.069 0.000 1.076 187 M CB 0.280 32.864 32.600 -0.027 0.000 1.504 187 M HN -0.061 nan 8.290 nan 0.000 0.524 188 S N -0.604 115.138 115.700 0.069 0.000 2.540 188 S HA 0.065 4.535 4.470 0.000 0.000 0.218 188 S C -0.047 174.591 174.600 0.063 0.000 0.977 188 S CA -0.247 58.032 58.200 0.132 0.000 0.918 188 S CB 0.147 63.491 63.200 0.240 0.000 0.806 188 S HN 0.343 nan 8.310 nan 0.000 0.496 189 D N 1.945 122.353 120.400 0.013 0.000 2.390 189 D HA 0.288 4.928 4.640 0.000 0.000 0.249 189 D C -0.269 176.003 176.300 -0.046 0.000 1.144 189 D CA 0.370 54.359 54.000 -0.018 0.000 0.880 189 D CB 1.187 41.951 40.800 -0.059 0.000 1.182 189 D HN -0.039 nan 8.370 nan 0.000 0.451 190 V N 3.104 122.997 119.914 -0.035 0.000 2.914 190 V HA 0.599 4.719 4.120 0.000 0.000 0.314 190 V C 0.308 176.375 176.094 -0.044 0.000 1.084 190 V CA -0.870 61.408 62.300 -0.037 0.000 0.963 190 V CB 1.981 33.805 31.823 0.002 0.000 1.025 190 V HN 0.441 nan 8.190 nan 0.000 0.432 191 I N -1.047 119.496 120.570 -0.046 0.000 3.074 191 I HA 0.656 4.826 4.170 0.000 0.000 0.310 191 I C -1.057 175.062 176.117 0.003 0.000 1.153 191 I CA -0.786 60.506 61.300 -0.013 0.000 0.993 191 I CB 2.349 40.332 38.000 -0.028 0.000 1.237 191 I HN 0.485 nan 8.210 nan 0.000 0.443 192 D N 2.497 122.910 120.400 0.022 0.000 2.317 192 D HA 0.210 4.850 4.640 0.000 0.000 0.252 192 D C 1.200 177.503 176.300 0.006 0.000 1.174 192 D CA 0.260 54.270 54.000 0.017 0.000 0.866 192 D CB 2.016 42.832 40.800 0.028 0.000 1.127 192 D HN 0.826 nan 8.370 nan 0.000 0.467 193 G N 4.084 112.877 108.800 -0.012 0.000 2.462 193 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 193 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 193 G C 1.457 176.343 174.900 -0.023 0.000 1.121 193 G CA 0.367 45.452 45.100 -0.025 0.000 0.758 193 G HN 0.530 nan 8.290 nan 0.000 0.559 194 R N 0.017 120.508 120.500 -0.016 0.000 2.276 194 R HA 0.081 4.421 4.340 0.000 0.000 0.203 194 R C 1.208 177.517 176.300 0.014 0.000 1.017 194 R CA 0.453 56.552 56.100 -0.002 0.000 1.010 194 R CB 0.071 30.379 30.300 0.014 0.000 0.900 194 R HN 0.191 nan 8.270 nan 0.000 0.469 195 N N 0.422 119.134 118.700 0.019 0.000 2.270 195 N HA 0.099 4.839 4.740 0.000 0.000 0.198 195 N C -0.118 175.410 175.510 0.030 0.000 1.117 195 N CA 0.279 53.346 53.050 0.028 0.000 0.845 195 N CB 0.543 39.054 38.487 0.039 0.000 0.980 195 N HN 0.150 nan 8.380 nan 0.000 0.486 196 I N 1.142 121.723 120.570 0.020 0.000 2.396 196 I HA -0.007 4.163 4.170 0.000 0.000 0.289 196 I C 1.612 177.731 176.117 0.003 0.000 1.056 196 I CA -0.080 61.229 61.300 0.016 0.000 1.365 196 I CB 1.374 39.373 38.000 -0.001 0.000 1.407 196 I HN -0.078 nan 8.210 nan 0.000 0.509 197 E N 6.868 127.071 120.200 0.006 0.000 2.075 197 E HA 0.083 4.433 4.350 0.000 0.000 0.190 197 E C 0.239 176.829 176.600 -0.018 0.000 0.969 197 E CA 1.129 57.526 56.400 -0.005 0.000 0.815 197 E CB 0.449 30.148 29.700 -0.001 0.000 0.776 197 E HN 0.552 nan 8.360 nan 0.000 0.457 198 K N -0.989 119.402 120.400 -0.015 0.000 2.642 198 K HA 0.348 4.668 4.320 0.000 0.000 0.290 198 K C -1.639 174.960 176.600 -0.003 0.000 1.006 198 K CA -0.604 55.672 56.287 -0.017 0.000 0.869 198 K CB 0.951 33.435 32.500 -0.028 0.000 1.499 198 K HN 0.069 nan 8.250 nan 0.000 0.403 199 M N 2.045 121.668 119.600 0.038 0.000 2.518 199 M HA 0.399 4.879 4.480 0.000 0.000 0.300 199 M C -1.383 175.026 176.300 0.181 0.000 1.175 199 M CA -0.679 54.678 55.300 0.095 0.000 0.890 199 M CB 2.598 35.229 32.600 0.051 0.000 1.710 199 M HN 0.521 nan 8.290 nan 0.000 0.453 200 E N 0.994 121.272 120.200 0.129 0.000 2.343 200 E HA 0.820 5.170 4.350 0.000 0.000 0.270 200 E C -1.394 175.242 176.600 0.060 0.000 0.895 200 E CA -1.050 55.363 56.400 0.022 0.000 0.767 200 E CB 2.706 32.369 29.700 -0.062 0.000 1.248 200 E HN 0.698 nan 8.360 nan 0.000 0.440 201 A N 2.676 125.437 122.820 -0.099 0.000 2.375 201 A HA 0.483 4.803 4.320 0.000 0.000 0.295 201 A C -1.254 176.255 177.584 -0.125 0.000 1.066 201 A CA -0.945 51.054 52.037 -0.064 0.000 0.722 201 A CB 0.778 19.722 19.000 -0.094 0.000 1.206 201 A HN 0.540 nan 8.150 nan 0.000 0.435 202 N N 2.695 121.355 118.700 -0.067 0.000 2.476 202 N HA 0.558 5.298 4.740 0.000 0.000 0.257 202 N C -0.535 174.948 175.510 -0.045 0.000 0.970 202 N CA -0.071 52.941 53.050 -0.064 0.000 0.938 202 N CB 1.674 40.132 38.487 -0.048 0.000 1.144 202 N HN 0.803 nan 8.380 nan 0.000 0.500 203 I N -1.663 118.874 120.570 -0.054 0.000 3.067 203 I HA 0.636 4.806 4.170 0.000 0.000 0.312 203 I C -0.029 176.077 176.117 -0.019 0.000 1.073 203 I CA -1.128 60.148 61.300 -0.040 0.000 1.016 203 I CB 2.075 40.037 38.000 -0.065 0.000 1.227 203 I HN 0.023 nan 8.210 nan 0.000 0.456 204 R N 0.000 120.496 120.500 -0.007 0.000 2.786 204 R HA 0.000 4.340 4.340 0.000 0.000 0.208 204 R CA 0.000 56.105 56.100 0.008 0.000 0.921 204 R CB 0.000 30.320 30.300 0.034 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535