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 2ac7_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVHIEAKQGE IAESILLPGD PLRAKYIAET FLEDVTCYNN VRGMLGFTGT DATA SEQUENCE YKGKRVSVQG TGMGVPSISI YVNELIQSYG VKNLIRVGTC GAIQKDVKVR DATA SEQUENCE DVIIAMTACT DSNMNRLTFP GFDFAPAANF DLLKKAYDAG TEKGLHVRVG DATA SEQUENCE NVLTADVFYR ESMDMVKKLG DYGVLAVEME TTALYTLAAK YGVNALSVLT DATA SEQUENCE VSDHIFXXXX XXXXXXQTTF NEMIEIALDA A 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.636 174.600 0.060 0.000 1.055 2 S CA 0.000 58.256 58.200 0.093 0.000 1.107 2 S CB 0.000 63.315 63.200 0.192 0.000 0.593 3 V N 1.247 121.160 119.914 -0.002 0.000 2.332 3 V HA -0.153 3.967 4.120 0.000 0.000 0.248 3 V C 1.734 177.650 176.094 -0.297 0.000 1.055 3 V CA 2.113 64.306 62.300 -0.179 0.000 1.038 3 V CB -1.064 30.595 31.823 -0.273 0.000 0.651 3 V HN 0.894 nan 8.190 nan 0.000 0.450 4 H N -1.739 117.344 119.070 0.022 0.000 2.755 4 H HA 0.444 5.000 4.556 0.000 0.000 0.273 4 H C 0.136 175.567 175.328 0.172 0.000 1.055 4 H CA 0.025 56.101 56.048 0.046 0.000 1.191 4 H CB 0.905 30.587 29.762 -0.134 0.000 1.536 4 H HN 0.354 nan 8.280 nan 0.000 0.529 5 I N 1.863 122.588 120.570 0.258 0.000 2.478 5 I HA 0.043 4.213 4.170 0.000 0.000 0.287 5 I C 0.827 177.068 176.117 0.206 0.000 1.042 5 I CA -0.428 61.021 61.300 0.248 0.000 1.067 5 I CB 2.334 40.469 38.000 0.225 0.000 1.233 5 I HN 0.130 nan 8.210 nan 0.000 0.431 6 E N 4.734 125.029 120.200 0.159 0.000 2.465 6 E HA 0.296 4.647 4.350 0.000 0.000 0.191 6 E C 0.381 177.067 176.600 0.144 0.000 1.053 6 E CA -0.270 56.208 56.400 0.130 0.000 0.869 6 E CB 0.627 30.375 29.700 0.081 0.000 0.977 6 E HN 0.587 nan 8.360 nan 0.000 0.483 7 A N 1.961 124.869 122.820 0.146 0.000 2.327 7 A HA 0.234 4.554 4.320 0.000 0.000 0.283 7 A C 0.346 178.037 177.584 0.179 0.000 1.127 7 A CA -0.708 51.376 52.037 0.078 0.000 0.810 7 A CB 0.606 19.500 19.000 -0.176 0.000 1.066 7 A HN 0.098 nan 8.150 nan 0.000 0.492 8 K N 0.918 121.402 120.400 0.139 0.000 2.293 8 K HA 0.050 4.370 4.320 0.000 0.000 0.248 8 K C -0.169 176.559 176.600 0.214 0.000 1.094 8 K CA -0.159 56.211 56.287 0.139 0.000 0.824 8 K CB 0.027 32.571 32.500 0.074 0.000 1.106 8 K HN 0.658 nan 8.250 nan 0.000 0.514 9 Q N -0.079 119.778 119.800 0.095 0.000 2.286 9 Q HA 0.180 4.520 4.340 0.000 0.000 0.257 9 Q C 0.828 176.865 176.000 0.063 0.000 0.941 9 Q CA 0.749 56.586 55.803 0.057 0.000 0.912 9 Q CB 1.131 29.855 28.738 -0.024 0.000 1.192 9 Q HN 0.950 nan 8.270 nan 0.000 0.410 10 G N 2.978 111.825 108.800 0.078 0.000 2.217 10 G HA2 -0.307 3.653 3.960 0.000 0.000 0.246 10 G HA3 -0.307 3.653 3.960 0.000 0.000 0.246 10 G C 0.790 175.698 174.900 0.015 0.000 0.990 10 G CA 0.365 45.488 45.100 0.039 0.000 0.627 10 G HN 0.603 nan 8.290 nan 0.000 0.522 11 E N -0.260 119.935 120.200 -0.007 0.000 2.285 11 E HA 0.169 4.520 4.350 0.000 0.000 0.194 11 E C 0.934 177.416 176.600 -0.198 0.000 0.997 11 E CA 0.381 56.738 56.400 -0.071 0.000 0.845 11 E CB 0.145 29.802 29.700 -0.071 0.000 0.782 11 E HN 0.633 nan 8.360 nan 0.000 0.491 12 I N 1.258 121.654 120.570 -0.290 0.000 2.359 12 I HA 0.248 4.418 4.170 0.000 0.000 0.294 12 I C 0.227 176.280 176.117 -0.107 0.000 0.987 12 I CA -0.890 60.191 61.300 -0.364 0.000 1.225 12 I CB 1.459 39.080 38.000 -0.632 0.000 1.366 12 I HN -0.083 nan 8.210 nan 0.000 0.466 13 A N 5.073 127.871 122.820 -0.038 0.000 2.366 13 A HA 0.179 4.499 4.320 0.000 0.000 0.249 13 A C 1.023 178.616 177.584 0.016 0.000 1.084 13 A CA -0.147 51.898 52.037 0.012 0.000 0.794 13 A CB 0.252 19.277 19.000 0.042 0.000 1.034 13 A HN 0.869 nan 8.150 nan 0.000 0.491 14 E N 0.184 120.399 120.200 0.025 0.000 2.274 14 E HA -0.033 4.318 4.350 0.000 0.000 0.194 14 E C -0.029 176.591 176.600 0.033 0.000 0.996 14 E CA 0.814 57.231 56.400 0.029 0.000 0.840 14 E CB 0.090 29.806 29.700 0.028 0.000 0.772 14 E HN 0.507 nan 8.360 nan 0.000 0.491 15 S N 0.565 116.285 115.700 0.034 0.000 2.462 15 S HA 0.526 4.996 4.470 0.000 0.000 0.294 15 S C -0.385 174.237 174.600 0.037 0.000 1.144 15 S CA -0.551 57.669 58.200 0.032 0.000 1.088 15 S CB 1.578 64.794 63.200 0.028 0.000 1.009 15 S HN 0.127 nan 8.310 nan 0.000 0.484 16 I N 3.008 123.600 120.570 0.037 0.000 2.692 16 I HA 0.433 4.603 4.170 0.000 0.000 0.293 16 I C -1.947 174.191 176.117 0.035 0.000 1.200 16 I CA -0.939 60.390 61.300 0.048 0.000 1.036 16 I CB 1.305 39.344 38.000 0.065 0.000 1.258 16 I HN 0.405 nan 8.210 nan 0.000 0.421 17 L N 7.258 128.496 121.223 0.026 0.000 2.325 17 L HA 0.492 4.832 4.340 0.000 0.000 0.279 17 L C -0.611 176.284 176.870 0.040 0.000 1.054 17 L CA -0.115 54.731 54.840 0.010 0.000 0.804 17 L CB 1.423 43.459 42.059 -0.038 0.000 1.200 17 L HN 0.446 nan 8.230 nan 0.000 0.436 18 L N 5.327 126.575 121.223 0.042 0.000 2.495 18 L HA 0.366 4.707 4.340 0.000 0.000 0.248 18 L C -2.264 174.636 176.870 0.049 0.000 1.229 18 L CA -1.527 53.343 54.840 0.048 0.000 0.942 18 L CB 1.090 43.187 42.059 0.063 0.000 1.242 18 L HN 0.387 nan 8.230 nan 0.000 0.484 19 P HA 0.083 nan 4.420 nan 0.000 0.275 19 P C 0.805 178.125 177.300 0.034 0.000 1.228 19 P CA -0.068 63.079 63.100 0.077 0.000 0.786 19 P CB 1.678 33.451 31.700 0.121 0.000 0.927 20 G N 1.473 110.291 108.800 0.032 0.000 2.408 20 G HA2 -0.140 3.821 3.960 0.000 0.000 0.217 20 G HA3 -0.140 3.821 3.960 0.000 0.000 0.217 20 G C 0.361 175.251 174.900 -0.015 0.000 1.150 20 G CA 0.481 45.584 45.100 0.006 0.000 0.776 20 G HN 0.532 nan 8.290 nan 0.000 0.542 21 D N 0.349 120.745 120.400 -0.007 0.000 2.313 21 D HA 0.236 4.877 4.640 0.000 0.000 0.239 21 D C -1.064 175.235 176.300 -0.000 0.000 1.142 21 D CA -2.572 51.417 54.000 -0.018 0.000 0.847 21 D CB 2.036 42.814 40.800 -0.036 0.000 1.082 21 D HN 0.020 nan 8.370 nan 0.000 0.480 22 P HA -0.113 nan 4.420 nan 0.000 0.220 22 P C 1.645 178.988 177.300 0.071 0.000 1.148 22 P CA 0.684 63.787 63.100 0.006 0.000 0.803 22 P CB 0.429 32.109 31.700 -0.033 0.000 0.782 23 L N -1.188 120.063 121.223 0.046 0.000 2.217 23 L HA -0.044 4.296 4.340 0.000 0.000 0.211 23 L C 2.812 179.734 176.870 0.087 0.000 1.107 23 L CA 0.893 55.771 54.840 0.063 0.000 0.783 23 L CB -0.604 41.467 42.059 0.021 0.000 0.919 23 L HN -0.116 nan 8.230 nan 0.000 0.442 24 R N 0.327 120.870 120.500 0.071 0.000 2.115 24 R HA 0.007 4.347 4.340 0.000 0.000 0.226 24 R C 2.319 178.753 176.300 0.223 0.000 1.100 24 R CA 1.188 57.370 56.100 0.137 0.000 0.980 24 R CB -0.627 29.725 30.300 0.086 0.000 0.875 24 R HN 0.308 nan 8.270 nan 0.000 0.445 25 A N 1.466 124.390 122.820 0.174 0.000 1.877 25 A HA -0.207 4.114 4.320 0.000 0.000 0.216 25 A C 2.208 179.854 177.584 0.104 0.000 1.186 25 A CA 1.726 53.882 52.037 0.198 0.000 0.620 25 A CB -0.388 18.757 19.000 0.242 0.000 0.822 25 A HN 0.259 nan 8.150 nan 0.000 0.443 26 K N -1.748 118.725 120.400 0.122 0.000 2.057 26 K HA -0.220 4.100 4.320 0.000 0.000 0.207 26 K C 1.963 178.451 176.600 -0.187 0.000 1.049 26 K CA 1.834 57.992 56.287 -0.215 0.000 0.931 26 K CB -0.415 32.126 32.500 0.068 0.000 0.714 26 K HN 0.541 nan 8.250 nan 0.000 0.440 27 Y N 1.346 121.603 120.300 -0.072 0.000 2.145 27 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 27 Y C 1.795 177.721 175.900 0.044 0.000 1.145 27 Y CA 1.771 59.865 58.100 -0.011 0.000 1.148 27 Y CB -0.135 38.360 38.460 0.059 0.000 0.981 27 Y HN 0.024 nan 8.280 nan 0.000 0.507 28 I N 0.188 120.869 120.570 0.186 0.000 2.179 28 I HA -0.347 3.824 4.170 0.000 0.000 0.242 28 I C 2.712 178.838 176.117 0.015 0.000 1.088 28 I CA 1.296 62.712 61.300 0.194 0.000 1.357 28 I CB -0.794 37.312 38.000 0.177 0.000 1.051 28 I HN 0.367 nan 8.210 nan 0.000 0.409 29 A N 0.434 123.141 122.820 -0.188 0.000 1.877 29 A HA -0.245 4.075 4.320 0.000 0.000 0.216 29 A C 2.218 179.642 177.584 -0.266 0.000 1.186 29 A CA 1.872 53.734 52.037 -0.291 0.000 0.620 29 A CB -0.659 17.885 19.000 -0.760 0.000 0.822 29 A HN 0.444 nan 8.150 nan 0.000 0.443 30 E N -1.077 118.915 120.200 -0.348 0.000 2.077 30 E HA -0.120 4.230 4.350 0.000 0.000 0.193 30 E C 2.063 178.475 176.600 -0.312 0.000 0.989 30 E CA 1.648 57.873 56.400 -0.292 0.000 0.800 30 E CB -0.209 29.328 29.700 -0.272 0.000 0.746 30 E HN 0.618 nan 8.360 nan 0.000 0.452 31 T N -0.280 113.995 114.554 -0.465 0.000 2.851 31 T HA -0.019 4.332 4.350 0.000 0.000 0.262 31 T C 1.196 175.492 174.700 -0.673 0.000 1.043 31 T CA 0.902 62.580 62.100 -0.703 0.000 1.140 31 T CB -0.049 68.094 68.868 -1.207 0.000 0.872 31 T HN 0.090 nan 8.240 nan 0.000 0.446 32 F N 0.077 119.932 119.950 -0.158 0.000 2.712 32 F HA 0.449 4.977 4.527 0.001 0.000 0.297 32 F C 0.616 176.472 175.800 0.094 0.000 1.114 32 F CA -0.281 57.707 58.000 -0.021 0.000 1.305 32 F CB 0.353 39.281 39.000 -0.120 0.000 1.086 32 F HN -0.062 nan 8.300 nan 0.000 0.599 33 L N 0.513 121.830 121.223 0.158 0.000 2.334 33 L HA 0.471 4.811 4.340 0.000 0.000 0.272 33 L C -0.347 176.562 176.870 0.066 0.000 1.020 33 L CA -0.703 54.224 54.840 0.145 0.000 0.812 33 L CB 1.684 43.797 42.059 0.090 0.000 1.264 33 L HN -0.029 nan 8.230 nan 0.000 0.439 34 E N 0.104 120.349 120.200 0.074 0.000 2.299 34 E HA 0.233 4.583 4.350 0.000 0.000 0.260 34 E C -1.129 175.498 176.600 0.045 0.000 0.944 34 E CA -0.842 55.580 56.400 0.037 0.000 0.815 34 E CB 1.200 30.915 29.700 0.025 0.000 1.252 34 E HN 0.487 nan 8.360 nan 0.000 0.418 35 D N 0.273 120.694 120.400 0.034 0.000 2.689 35 D HA -0.137 4.504 4.640 0.000 0.000 0.237 35 D C -0.897 175.441 176.300 0.063 0.000 1.148 35 D CA 0.552 54.577 54.000 0.043 0.000 0.656 35 D CB -1.373 39.452 40.800 0.042 0.000 1.050 35 D HN 0.034 nan 8.370 nan 0.000 0.426 36 V N 0.493 120.445 119.914 0.062 0.000 2.583 36 V HA 0.516 4.637 4.120 0.000 0.000 0.287 36 V C 1.108 177.279 176.094 0.128 0.000 1.051 36 V CA 0.167 62.525 62.300 0.096 0.000 1.010 36 V CB 1.785 33.637 31.823 0.049 0.000 0.988 36 V HN 0.405 nan 8.190 nan 0.000 0.478 37 T N 1.065 115.725 114.554 0.177 0.000 2.893 37 T HA 0.408 4.758 4.350 0.000 0.000 0.291 37 T C -0.573 174.245 174.700 0.196 0.000 1.028 37 T CA -0.697 61.502 62.100 0.165 0.000 0.995 37 T CB 1.432 70.378 68.868 0.129 0.000 1.051 37 T HN 0.721 nan 8.240 nan 0.000 0.470 38 C N 4.790 124.143 119.300 0.088 0.000 2.265 38 C HA 0.571 5.031 4.460 0.000 0.000 0.332 38 C C 1.045 175.907 174.990 -0.214 0.000 1.248 38 C CA -0.747 58.115 59.018 -0.259 0.000 1.727 38 C CB -1.857 25.713 27.740 -0.283 0.000 2.348 38 C HN 0.994 nan 8.230 nan 0.000 0.519 39 Y N 3.801 123.969 120.300 -0.219 0.000 2.462 39 Y HA 0.418 4.969 4.550 0.001 0.000 0.261 39 Y C 0.363 176.166 175.900 -0.161 0.000 1.146 39 Y CA -0.430 57.581 58.100 -0.147 0.000 1.283 39 Y CB -0.513 37.872 38.460 -0.126 0.000 1.090 39 Y HN 0.623 nan 8.280 nan 0.000 0.526 40 N N 0.524 119.002 118.700 -0.369 0.000 2.324 40 N HA 0.214 4.954 4.740 0.000 0.000 0.285 40 N C -1.232 174.124 175.510 -0.258 0.000 1.076 40 N CA -0.532 52.408 53.050 -0.183 0.000 0.864 40 N CB 1.299 39.739 38.487 -0.077 0.000 1.632 40 N HN 0.267 nan 8.380 nan 0.000 0.478 41 N N 2.430 121.059 118.700 -0.119 0.000 2.184 41 N HA 0.107 4.847 4.740 0.000 0.000 0.234 41 N C -0.930 174.565 175.510 -0.025 0.000 1.282 41 N CA -0.103 52.889 53.050 -0.097 0.000 0.877 41 N CB 0.821 39.260 38.487 -0.080 0.000 1.184 41 N HN 0.201 nan 8.380 nan 0.000 0.510 42 V N 2.337 122.261 119.914 0.016 0.000 2.557 42 V HA -0.007 4.113 4.120 0.000 0.000 0.301 42 V C 1.029 177.175 176.094 0.088 0.000 1.026 42 V CA 0.579 62.916 62.300 0.062 0.000 1.137 42 V CB 0.288 32.170 31.823 0.099 0.000 0.917 42 V HN 0.475 nan 8.190 nan 0.000 0.484 43 R N 3.004 123.551 120.500 0.078 0.000 3.863 43 R HA -0.235 4.105 4.340 0.000 0.000 0.313 43 R C 1.301 177.631 176.300 0.051 0.000 1.202 43 R CA 0.679 56.831 56.100 0.085 0.000 0.852 43 R CB -1.903 28.489 30.300 0.154 0.000 1.292 43 R HN 1.521 nan 8.270 nan 0.000 0.519 44 G N -0.162 108.649 108.800 0.018 0.000 2.166 44 G HA2 -0.370 3.591 3.960 0.000 0.000 0.260 44 G HA3 -0.370 3.591 3.960 0.000 0.000 0.260 44 G C 0.143 175.020 174.900 -0.039 0.000 0.986 44 G CA 0.556 45.650 45.100 -0.011 0.000 0.683 44 G HN 0.290 nan 8.290 nan 0.000 0.527 45 M N 1.780 121.353 119.600 -0.044 0.000 3.213 45 M HA 0.535 5.015 4.480 0.000 0.000 0.275 45 M C 0.728 176.904 176.300 -0.207 0.000 1.424 45 M CA -0.772 54.449 55.300 -0.131 0.000 1.561 45 M CB -0.425 32.070 32.600 -0.174 0.000 1.109 45 M HN 0.172 nan 8.290 nan 0.000 0.552 46 L N 2.317 123.420 121.223 -0.200 0.000 2.525 46 L HA 0.342 4.682 4.340 0.000 0.000 0.278 46 L C 0.894 177.466 176.870 -0.497 0.000 1.218 46 L CA -0.074 54.547 54.840 -0.366 0.000 0.878 46 L CB -0.141 41.803 42.059 -0.191 0.000 1.127 46 L HN 0.717 nan 8.230 nan 0.000 0.492 47 G N 2.815 111.049 108.800 -0.943 0.000 2.662 47 G HA2 0.705 4.665 3.960 0.000 0.000 0.302 47 G HA3 0.705 4.665 3.960 0.000 0.000 0.302 47 G C -1.429 172.427 174.900 -1.740 0.000 1.389 47 G CA -0.337 44.069 45.100 -1.156 0.000 0.998 47 G HN 0.304 nan 8.290 nan 0.000 0.502 48 F N -0.071 119.501 119.950 -0.629 0.000 2.603 48 F HA 0.721 5.248 4.527 -0.000 0.000 0.317 48 F C 0.322 176.187 175.800 0.108 0.000 1.066 48 F CA -0.734 57.112 58.000 -0.256 0.000 0.941 48 F CB 3.040 41.973 39.000 -0.112 0.000 1.291 48 F HN 0.344 nan 8.300 nan 0.000 0.472 49 T N 0.626 115.407 114.554 0.378 0.000 2.861 49 T HA 0.783 5.133 4.350 0.000 0.000 0.287 49 T C -0.240 174.581 174.700 0.202 0.000 1.003 49 T CA -0.825 61.448 62.100 0.289 0.000 0.977 49 T CB 1.850 70.871 68.868 0.254 0.000 0.996 49 T HN 0.973 nan 8.240 nan 0.000 0.448 50 G N 0.895 109.787 108.800 0.154 0.000 2.706 50 G HA2 0.660 4.620 3.960 0.000 0.000 0.307 50 G HA3 0.660 4.620 3.960 0.000 0.000 0.307 50 G C -1.386 173.582 174.900 0.114 0.000 1.307 50 G CA -0.610 44.562 45.100 0.120 0.000 0.790 50 G HN 0.652 nan 8.290 nan 0.000 0.503 51 T N 0.008 114.628 114.554 0.110 0.000 2.829 51 T HA 0.540 4.890 4.350 0.000 0.000 0.280 51 T C -1.798 173.006 174.700 0.173 0.000 0.999 51 T CA -0.086 62.082 62.100 0.112 0.000 0.983 51 T CB 1.537 70.445 68.868 0.067 0.000 0.968 51 T HN 0.444 nan 8.240 nan 0.000 0.446 52 Y N 2.693 123.010 120.300 0.028 0.000 2.326 52 Y HA 0.346 4.896 4.550 -0.000 0.000 0.329 52 Y C 0.278 176.188 175.900 0.018 0.000 0.973 52 Y CA -1.191 56.926 58.100 0.028 0.000 1.162 52 Y CB 0.721 39.195 38.460 0.025 0.000 1.147 52 Y HN 0.740 nan 8.280 nan 0.000 0.456 53 K N 4.716 124.887 120.400 -0.382 0.000 3.156 53 K HA -0.252 4.069 4.320 0.000 0.000 0.266 53 K C 0.933 177.469 176.600 -0.105 0.000 0.966 53 K CA 1.048 57.160 56.287 -0.292 0.000 0.719 53 K CB -1.612 30.646 32.500 -0.404 0.000 1.333 53 K HN 1.311 nan 8.250 nan 0.000 0.468 54 G N -0.734 108.035 108.800 -0.051 0.000 2.176 54 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 54 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 54 G C -0.105 174.805 174.900 0.016 0.000 0.979 54 G CA 0.539 45.631 45.100 -0.014 0.000 0.641 54 G HN 0.204 nan 8.290 nan 0.000 0.530 55 K N 0.605 121.029 120.400 0.040 0.000 2.221 55 K HA 0.475 4.795 4.320 0.000 0.000 0.258 55 K C 0.388 177.037 176.600 0.081 0.000 0.944 55 K CA -0.929 55.394 56.287 0.059 0.000 0.823 55 K CB 1.166 33.708 32.500 0.069 0.000 1.113 55 K HN 0.113 nan 8.250 nan 0.000 0.431 56 R N 1.121 121.661 120.500 0.066 0.000 2.537 56 R HA 0.242 4.582 4.340 0.000 0.000 0.280 56 R C -0.046 176.301 176.300 0.078 0.000 1.058 56 R CA -0.293 55.851 56.100 0.074 0.000 1.057 56 R CB 0.483 30.819 30.300 0.059 0.000 0.973 56 R HN 0.360 nan 8.270 nan 0.000 0.438 57 V N 1.131 121.100 119.914 0.091 0.000 3.012 57 V HA 0.471 4.591 4.120 0.000 0.000 0.307 57 V C -0.725 175.429 176.094 0.101 0.000 1.166 57 V CA -0.458 61.889 62.300 0.078 0.000 0.974 57 V CB 2.842 34.702 31.823 0.062 0.000 1.040 57 V HN 0.860 nan 8.190 nan 0.000 0.428 58 S N 2.674 118.436 115.700 0.104 0.000 2.664 58 S HA 0.860 5.330 4.470 0.000 0.000 0.304 58 S C -1.003 173.685 174.600 0.146 0.000 1.099 58 S CA -0.498 57.807 58.200 0.175 0.000 1.003 58 S CB 1.887 65.210 63.200 0.205 0.000 1.092 58 S HN 1.118 nan 8.310 nan 0.000 0.525 59 V N 2.103 122.135 119.914 0.197 0.000 2.711 59 V HA 0.696 4.816 4.120 0.000 0.000 0.304 59 V C -1.907 174.278 176.094 0.150 0.000 1.097 59 V CA -0.304 62.084 62.300 0.148 0.000 0.906 59 V CB 1.842 33.738 31.823 0.122 0.000 1.015 59 V HN 0.863 nan 8.190 nan 0.000 0.427 60 Q N 4.650 124.502 119.800 0.088 0.000 2.285 60 Q HA 0.723 5.063 4.340 0.000 0.000 0.269 60 Q C -0.157 175.809 176.000 -0.057 0.000 1.030 60 Q CA 0.303 56.109 55.803 0.005 0.000 0.788 60 Q CB 2.073 30.851 28.738 0.065 0.000 1.266 60 Q HN 1.085 nan 8.270 nan 0.000 0.438 61 G N 1.132 109.856 108.800 -0.127 0.000 2.491 61 G HA2 0.308 4.268 3.960 0.000 0.000 0.238 61 G HA3 0.308 4.268 3.960 0.000 0.000 0.238 61 G C 0.527 175.224 174.900 -0.337 0.000 1.277 61 G CA 0.301 45.303 45.100 -0.163 0.000 0.851 61 G HN 0.837 nan 8.290 nan 0.000 0.573 62 T N -1.571 112.855 114.554 -0.213 0.000 2.971 62 T HA 0.482 4.832 4.350 0.000 0.000 0.252 62 T C 1.326 175.995 174.700 -0.052 0.000 1.022 62 T CA 1.026 63.019 62.100 -0.179 0.000 0.980 62 T CB -0.094 68.783 68.868 0.016 0.000 1.044 62 T HN 2.280 nan 8.240 nan 0.000 0.501 63 G N 1.856 110.623 108.800 -0.056 0.000 2.782 63 G HA2 -0.122 3.838 3.960 0.000 0.000 0.228 63 G HA3 -0.122 3.838 3.960 0.000 0.000 0.228 63 G C -0.580 174.338 174.900 0.030 0.000 1.372 63 G CA -0.362 44.746 45.100 0.014 0.000 0.862 63 G HN 0.601 nan 8.290 nan 0.000 0.547 64 M N 1.015 120.632 119.600 0.028 0.000 2.238 64 M HA 0.586 5.067 4.480 0.000 0.000 0.350 64 M C 0.642 176.965 176.300 0.038 0.000 1.138 64 M CA 0.675 55.989 55.300 0.024 0.000 1.040 64 M CB 1.466 34.064 32.600 -0.002 0.000 1.639 64 M HN 2.503 nan 8.290 nan 0.000 0.451 65 G N 0.983 109.809 108.800 0.042 0.000 2.697 65 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 65 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 65 G C 0.028 174.954 174.900 0.044 0.000 1.179 65 G CA -0.816 44.309 45.100 0.043 0.000 0.765 65 G HN 0.553 nan 8.290 nan 0.000 0.649 66 V N 2.213 122.150 119.914 0.038 0.000 2.250 66 V HA -0.187 3.933 4.120 0.000 0.000 0.250 66 V C 0.668 176.783 176.094 0.035 0.000 1.060 66 V CA 3.115 65.438 62.300 0.039 0.000 1.030 66 V CB -1.035 30.810 31.823 0.036 0.000 0.643 66 V HN 0.692 nan 8.190 nan 0.000 0.445 67 P HA -0.121 nan 4.420 nan 0.000 0.217 67 P C 2.079 179.375 177.300 -0.007 0.000 1.150 67 P CA 1.919 65.022 63.100 0.006 0.000 0.832 67 P CB -0.063 31.639 31.700 0.004 0.000 0.787 68 S N -0.997 114.720 115.700 0.027 0.000 2.345 68 S HA -0.109 4.361 4.470 0.000 0.000 0.219 68 S C 1.866 176.550 174.600 0.140 0.000 1.031 68 S CA 0.758 58.997 58.200 0.065 0.000 0.984 68 S CB -0.992 62.275 63.200 0.111 0.000 0.874 68 S HN -0.008 nan 8.310 nan 0.000 0.451 69 I N 0.952 121.604 120.570 0.136 0.000 2.286 69 I HA -0.149 4.021 4.170 0.000 0.000 0.248 69 I C 2.081 178.276 176.117 0.129 0.000 1.115 69 I CA 1.312 62.714 61.300 0.170 0.000 1.392 69 I CB -0.277 37.792 38.000 0.114 0.000 1.065 69 I HN 0.266 nan 8.210 nan 0.000 0.418 70 S N 0.981 116.720 115.700 0.065 0.000 2.383 70 S HA -0.180 4.290 4.470 0.000 0.000 0.229 70 S C 1.867 176.461 174.600 -0.011 0.000 1.030 70 S CA 1.649 59.874 58.200 0.043 0.000 1.002 70 S CB -0.383 62.832 63.200 0.025 0.000 0.829 70 S HN 0.445 nan 8.310 nan 0.000 0.467 71 I N 0.044 120.539 120.570 -0.125 0.000 2.127 71 I HA -0.253 3.917 4.170 0.000 0.000 0.241 71 I C 2.030 177.969 176.117 -0.296 0.000 1.075 71 I CA 1.624 62.730 61.300 -0.324 0.000 1.334 71 I CB -0.382 37.197 38.000 -0.702 0.000 1.040 71 I HN 0.304 nan 8.210 nan 0.000 0.405 72 Y N -0.399 119.886 120.300 -0.025 0.000 2.200 72 Y HA -0.183 4.367 4.550 0.001 0.000 0.290 72 Y C 2.519 178.452 175.900 0.056 0.000 1.137 72 Y CA 1.024 59.141 58.100 0.027 0.000 1.163 72 Y CB -0.671 37.805 38.460 0.027 0.000 0.988 72 Y HN -0.095 nan 8.280 nan 0.000 0.518 73 V N 0.381 120.409 119.914 0.191 0.000 2.343 73 V HA -0.327 3.793 4.120 0.000 0.000 0.247 73 V C 1.703 177.863 176.094 0.111 0.000 1.051 73 V CA 2.272 64.664 62.300 0.154 0.000 1.036 73 V CB -0.770 31.146 31.823 0.156 0.000 0.654 73 V HN 0.450 nan 8.190 nan 0.000 0.451 74 N N -0.205 118.546 118.700 0.085 0.000 2.069 74 N HA -0.204 4.536 4.740 0.000 0.000 0.191 74 N C 1.865 177.370 175.510 -0.010 0.000 1.031 74 N CA 1.717 54.791 53.050 0.039 0.000 0.852 74 N CB -0.118 38.396 38.487 0.046 0.000 1.018 74 N HN 0.584 nan 8.380 nan 0.000 0.423 75 E N 0.307 120.536 120.200 0.049 0.000 2.072 75 E HA -0.116 4.234 4.350 0.000 0.000 0.191 75 E C 1.973 178.690 176.600 0.196 0.000 0.985 75 E CA 0.645 57.109 56.400 0.106 0.000 0.801 75 E CB -0.058 29.744 29.700 0.169 0.000 0.750 75 E HN 0.349 nan 8.360 nan 0.000 0.452 76 L N 0.697 122.037 121.223 0.194 0.000 2.046 76 L HA -0.205 4.135 4.340 0.000 0.000 0.208 76 L C 2.422 179.365 176.870 0.121 0.000 1.077 76 L CA 1.082 56.042 54.840 0.200 0.000 0.747 76 L CB -0.319 41.821 42.059 0.133 0.000 0.896 76 L HN 0.156 nan 8.230 nan 0.000 0.432 77 I N -1.033 119.550 120.570 0.021 0.000 2.233 77 I HA -0.253 3.918 4.170 0.000 0.000 0.243 77 I C 2.539 178.555 176.117 -0.168 0.000 1.093 77 I CA 1.289 62.544 61.300 -0.074 0.000 1.380 77 I CB -0.231 37.685 38.000 -0.140 0.000 1.067 77 I HN 0.307 nan 8.210 nan 0.000 0.413 78 Q N -0.285 119.370 119.800 -0.242 0.000 2.212 78 Q HA -0.020 4.320 4.340 0.000 0.000 0.199 78 Q C 2.201 178.083 176.000 -0.196 0.000 0.950 78 Q CA 1.179 56.816 55.803 -0.278 0.000 0.863 78 Q CB 0.216 28.765 28.738 -0.314 0.000 0.944 78 Q HN 0.355 nan 8.270 nan 0.000 0.465 79 S N -0.860 114.728 115.700 -0.187 0.000 2.497 79 S HA 0.081 4.551 4.470 0.000 0.000 0.221 79 S C 0.649 174.895 174.600 -0.589 0.000 1.037 79 S CA 0.166 58.137 58.200 -0.381 0.000 0.920 79 S CB 0.284 63.210 63.200 -0.457 0.000 0.800 79 S HN 0.351 nan 8.310 nan 0.000 0.505 80 Y N 0.442 120.698 120.300 -0.073 0.000 2.527 80 Y HA 0.360 4.911 4.550 0.001 0.000 0.247 80 Y C 1.511 177.371 175.900 -0.066 0.000 1.138 80 Y CA -0.146 57.908 58.100 -0.077 0.000 1.228 80 Y CB 0.541 38.942 38.460 -0.098 0.000 1.252 80 Y HN 0.246 nan 8.280 nan 0.000 0.531 81 G N 1.262 110.078 108.800 0.027 0.000 2.249 81 G HA2 -0.285 3.675 3.960 0.000 0.000 0.273 81 G HA3 -0.285 3.675 3.960 0.000 0.000 0.273 81 G C 0.016 174.936 174.900 0.033 0.000 1.036 81 G CA 0.318 45.423 45.100 0.008 0.000 0.824 81 G HN 0.137 nan 8.290 nan 0.000 0.504 82 V N -0.621 119.324 119.914 0.051 0.000 2.843 82 V HA 0.297 4.417 4.120 0.000 0.000 0.305 82 V C 1.392 177.513 176.094 0.045 0.000 1.065 82 V CA 1.138 63.467 62.300 0.049 0.000 1.116 82 V CB 1.510 33.368 31.823 0.059 0.000 0.968 82 V HN 0.468 nan 8.190 nan 0.000 0.487 83 K N 1.536 121.962 120.400 0.044 0.000 2.474 83 K HA 0.277 4.597 4.320 0.000 0.000 0.202 83 K C -0.029 176.598 176.600 0.045 0.000 1.248 83 K CA -0.027 56.286 56.287 0.044 0.000 0.946 83 K CB 0.566 33.087 32.500 0.035 0.000 1.102 83 K HN 0.585 nan 8.250 nan 0.000 0.541 84 N N 1.620 120.345 118.700 0.042 0.000 2.461 84 N HA 0.263 5.004 4.740 0.000 0.000 0.284 84 N C -1.543 173.993 175.510 0.045 0.000 1.049 84 N CA -0.374 52.698 53.050 0.037 0.000 0.889 84 N CB 2.137 40.638 38.487 0.024 0.000 1.365 84 N HN -0.115 nan 8.380 nan 0.000 0.499 85 L N 3.579 124.836 121.223 0.057 0.000 2.372 85 L HA 0.600 4.940 4.340 0.000 0.000 0.274 85 L C -0.014 176.903 176.870 0.078 0.000 0.988 85 L CA -0.362 54.521 54.840 0.073 0.000 0.833 85 L CB 1.401 43.520 42.059 0.100 0.000 1.236 85 L HN 0.448 nan 8.230 nan 0.000 0.410 86 I N 3.332 123.937 120.570 0.058 0.000 2.420 86 I HA 0.364 4.534 4.170 0.000 0.000 0.282 86 I C 0.477 176.626 176.117 0.054 0.000 1.019 86 I CA -0.655 60.678 61.300 0.055 0.000 1.130 86 I CB 1.901 39.908 38.000 0.010 0.000 1.262 86 I HN 0.619 nan 8.210 nan 0.000 0.454 87 R N 6.298 126.849 120.500 0.085 0.000 2.537 87 R HA 0.383 4.724 4.340 0.000 0.000 0.280 87 R C -0.862 175.465 176.300 0.045 0.000 1.058 87 R CA -0.195 55.945 56.100 0.066 0.000 1.057 87 R CB 0.867 31.209 30.300 0.069 0.000 0.973 87 R HN 0.500 nan 8.270 nan 0.000 0.438 88 V N 2.103 122.043 119.914 0.043 0.000 2.380 88 V HA 0.815 4.936 4.120 0.000 0.000 0.286 88 V C 0.038 176.201 176.094 0.116 0.000 1.015 88 V CA -0.227 62.097 62.300 0.040 0.000 0.834 88 V CB 1.042 32.847 31.823 -0.029 0.000 1.009 88 V HN 0.909 nan 8.190 nan 0.000 0.428 89 G N 3.076 111.944 108.800 0.114 0.000 2.975 89 G HA2 0.860 4.820 3.960 0.000 0.000 0.291 89 G HA3 0.860 4.820 3.960 0.000 0.000 0.291 89 G C -0.449 174.522 174.900 0.118 0.000 1.334 89 G CA -0.063 45.106 45.100 0.115 0.000 0.843 89 G HN 1.069 nan 8.290 nan 0.000 0.548 90 T N -3.184 111.414 114.554 0.074 0.000 2.940 90 T HA 0.712 5.062 4.350 0.000 0.000 0.288 90 T C -0.029 174.689 174.700 0.031 0.000 1.045 90 T CA -0.214 61.918 62.100 0.053 0.000 1.018 90 T CB 1.116 70.000 68.868 0.027 0.000 1.151 90 T HN 1.905 nan 8.240 nan 0.000 0.529 91 C N -1.139 118.169 119.300 0.013 0.000 3.306 91 C HA 0.951 5.411 4.460 0.000 0.000 0.335 91 C C 0.141 175.102 174.990 -0.049 0.000 1.382 91 C CA -0.622 58.387 59.018 -0.014 0.000 1.254 91 C CB 0.899 28.625 27.740 -0.023 0.000 1.555 91 C HN 1.380 nan 8.230 nan 0.000 0.463 92 G N 0.770 109.518 108.800 -0.086 0.000 2.422 92 G HA2 0.758 4.719 3.960 0.000 0.000 0.317 92 G HA3 0.758 4.719 3.960 0.000 0.000 0.317 92 G C 0.007 174.790 174.900 -0.195 0.000 1.210 92 G CA 0.176 45.193 45.100 -0.138 0.000 0.930 92 G HN 1.718 nan 8.290 nan 0.000 0.468 93 A N 2.508 125.118 122.820 -0.349 0.000 2.477 93 A HA 0.436 4.756 4.320 0.000 0.000 0.246 93 A C 1.247 178.680 177.584 -0.251 0.000 1.078 93 A CA -0.372 51.418 52.037 -0.412 0.000 0.770 93 A CB 0.231 18.708 19.000 -0.872 0.000 1.011 93 A HN 0.681 nan 8.150 nan 0.000 0.494 94 I N 0.558 121.061 120.570 -0.111 0.000 2.339 94 I HA -0.080 4.090 4.170 0.000 0.000 0.245 94 I C 1.415 177.559 176.117 0.045 0.000 1.096 94 I CA 0.788 62.070 61.300 -0.029 0.000 1.408 94 I CB -0.259 37.730 38.000 -0.019 0.000 1.092 94 I HN 0.847 nan 8.210 nan 0.000 0.423 95 Q N 0.922 120.753 119.800 0.053 0.000 2.297 95 Q HA 0.338 4.678 4.340 0.000 0.000 0.269 95 Q C -0.039 176.060 176.000 0.165 0.000 1.051 95 Q CA -0.788 55.068 55.803 0.088 0.000 0.869 95 Q CB 1.757 30.523 28.738 0.048 0.000 1.346 95 Q HN 0.021 nan 8.270 nan 0.000 0.457 96 K N 0.419 120.884 120.400 0.108 0.000 2.148 96 K HA -0.144 4.177 4.320 0.000 0.000 0.204 96 K C 1.353 178.002 176.600 0.082 0.000 1.050 96 K CA 1.593 57.930 56.287 0.082 0.000 0.942 96 K CB 0.061 32.568 32.500 0.011 0.000 0.724 96 K HN 0.717 nan 8.250 nan 0.000 0.446 97 D N 0.637 121.073 120.400 0.059 0.000 2.312 97 D HA -0.080 4.560 4.640 0.000 0.000 0.211 97 D C 0.255 176.578 176.300 0.039 0.000 0.964 97 D CA 0.416 54.437 54.000 0.036 0.000 0.877 97 D CB 0.022 40.836 40.800 0.022 0.000 0.924 97 D HN -0.138 nan 8.370 nan 0.000 0.515 98 V N 1.798 121.750 119.914 0.064 0.000 2.461 98 V HA 0.182 4.302 4.120 0.000 0.000 0.275 98 V C 0.397 176.546 176.094 0.092 0.000 1.047 98 V CA -0.540 61.781 62.300 0.035 0.000 0.955 98 V CB 1.384 33.195 31.823 -0.020 0.000 0.988 98 V HN 0.023 nan 8.190 nan 0.000 0.471 99 K N 3.437 123.867 120.400 0.050 0.000 2.156 99 K HA 0.554 4.874 4.320 0.000 0.000 0.250 99 K C -0.522 176.123 176.600 0.074 0.000 0.955 99 K CA -0.920 55.426 56.287 0.099 0.000 0.855 99 K CB 2.100 34.595 32.500 -0.008 0.000 1.101 99 K HN 0.333 nan 8.250 nan 0.000 0.434 100 V N 3.455 123.446 119.914 0.128 0.000 2.720 100 V HA -0.096 4.024 4.120 0.000 0.000 0.307 100 V C 1.208 177.333 176.094 0.053 0.000 1.071 100 V CA 0.721 63.069 62.300 0.080 0.000 1.199 100 V CB -0.558 31.327 31.823 0.103 0.000 0.900 100 V HN 0.795 nan 8.190 nan 0.000 0.494 101 R N 0.388 120.919 120.500 0.052 0.000 3.840 101 R HA -0.139 4.201 4.340 0.000 0.000 0.464 101 R C 0.056 176.402 176.300 0.075 0.000 0.986 101 R CA 1.033 57.174 56.100 0.068 0.000 1.305 101 R CB -1.195 29.149 30.300 0.074 0.000 1.950 101 R HN 0.810 nan 8.270 nan 0.000 0.526 102 D N 0.548 120.981 120.400 0.056 0.000 2.423 102 D HA 0.159 4.799 4.640 0.000 0.000 0.238 102 D C 0.085 176.427 176.300 0.070 0.000 1.142 102 D CA 0.336 54.379 54.000 0.072 0.000 0.884 102 D CB 0.767 41.591 40.800 0.040 0.000 1.199 102 D HN -0.122 nan 8.370 nan 0.000 0.438 103 V N 3.265 123.228 119.914 0.082 0.000 2.394 103 V HA 0.318 4.438 4.120 0.000 0.000 0.282 103 V C 0.450 176.585 176.094 0.067 0.000 1.031 103 V CA -0.599 61.739 62.300 0.063 0.000 0.881 103 V CB 1.081 32.932 31.823 0.046 0.000 0.982 103 V HN 0.326 nan 8.190 nan 0.000 0.451 104 I N 5.964 126.567 120.570 0.055 0.000 2.354 104 I HA 0.472 4.643 4.170 0.000 0.000 0.292 104 I C -0.461 175.696 176.117 0.067 0.000 0.989 104 I CA -0.407 60.928 61.300 0.059 0.000 1.188 104 I CB 1.769 39.791 38.000 0.036 0.000 1.342 104 I HN 0.427 nan 8.210 nan 0.000 0.457 105 I N 5.894 126.517 120.570 0.088 0.000 2.330 105 I HA 0.368 4.538 4.170 0.000 0.000 0.289 105 I C 0.459 176.643 176.117 0.111 0.000 1.001 105 I CA -0.512 60.849 61.300 0.102 0.000 1.193 105 I CB 1.575 39.645 38.000 0.118 0.000 1.345 105 I HN 0.586 nan 8.210 nan 0.000 0.461 106 A N 7.117 130.019 122.820 0.136 0.000 2.395 106 A HA 0.358 4.678 4.320 0.000 0.000 0.286 106 A C 1.055 178.796 177.584 0.263 0.000 1.193 106 A CA -0.269 51.860 52.037 0.153 0.000 0.852 106 A CB 0.289 19.327 19.000 0.064 0.000 1.118 106 A HN 0.901 nan 8.150 nan 0.000 0.524 107 M N 1.499 121.205 119.600 0.177 0.000 2.200 107 M HA 0.014 4.494 4.480 0.000 0.000 0.265 107 M C 1.151 177.590 176.300 0.230 0.000 1.066 107 M CA 1.630 57.028 55.300 0.164 0.000 1.127 107 M CB 0.007 32.660 32.600 0.089 0.000 1.379 107 M HN 0.738 nan 8.290 nan 0.000 0.420 108 T N -1.400 113.282 114.554 0.213 0.000 2.711 108 T HA 0.730 5.080 4.350 0.000 0.000 0.302 108 T C -2.207 172.540 174.700 0.078 0.000 1.373 108 T CA -0.565 61.647 62.100 0.187 0.000 1.000 108 T CB 1.696 70.606 68.868 0.071 0.000 1.483 108 T HN 0.151 nan 8.240 nan 0.000 0.499 109 A N 0.827 123.665 122.820 0.030 0.000 2.488 109 A HA 0.674 4.994 4.320 0.000 0.000 0.298 109 A C -0.253 177.328 177.584 -0.005 0.000 1.044 109 A CA -0.649 51.373 52.037 -0.026 0.000 0.693 109 A CB 0.635 19.572 19.000 -0.105 0.000 1.272 109 A HN 1.003 nan 8.150 nan 0.000 0.402 110 C N 0.326 119.619 119.300 -0.011 0.000 2.403 110 C HA 0.952 5.413 4.460 0.000 0.000 0.361 110 C C 0.959 175.948 174.990 -0.002 0.000 1.274 110 C CA -0.131 58.883 59.018 -0.007 0.000 2.433 110 C CB 1.231 28.959 27.740 -0.020 0.000 2.323 110 C HN 0.974 nan 8.230 nan 0.000 0.614 111 T N -0.506 114.053 114.554 0.008 0.000 2.885 111 T HA 0.322 4.672 4.350 0.000 0.000 0.322 111 T C -0.394 174.314 174.700 0.014 0.000 1.387 111 T CA -0.354 61.755 62.100 0.014 0.000 1.041 111 T CB 1.158 70.048 68.868 0.036 0.000 1.287 111 T HN 0.806 nan 8.240 nan 0.000 0.491 112 D N 1.190 121.596 120.400 0.011 0.000 2.349 112 D HA 0.187 4.827 4.640 0.000 0.000 0.214 112 D C 0.876 177.191 176.300 0.025 0.000 1.063 112 D CA -0.126 53.883 54.000 0.014 0.000 0.847 112 D CB 0.105 40.909 40.800 0.006 0.000 0.933 112 D HN 0.292 nan 8.370 nan 0.000 0.513 113 S N 0.133 115.853 115.700 0.033 0.000 2.579 113 S HA 0.043 4.514 4.470 0.000 0.000 0.275 113 S C 0.815 175.444 174.600 0.047 0.000 1.345 113 S CA -0.453 57.771 58.200 0.039 0.000 1.031 113 S CB 0.715 63.941 63.200 0.044 0.000 0.892 113 S HN 0.132 nan 8.310 nan 0.000 0.529 114 N N 2.586 121.311 118.700 0.041 0.000 2.336 114 N HA 0.064 4.804 4.740 0.000 0.000 0.189 114 N C 1.630 177.167 175.510 0.045 0.000 1.113 114 N CA 0.723 53.799 53.050 0.044 0.000 0.858 114 N CB -0.366 38.139 38.487 0.031 0.000 0.970 114 N HN 0.805 nan 8.380 nan 0.000 0.471 115 M N -1.585 118.043 119.600 0.046 0.000 2.149 115 M HA -0.081 4.399 4.480 0.000 0.000 0.261 115 M C 1.077 177.396 176.300 0.032 0.000 1.064 115 M CA 1.758 57.076 55.300 0.029 0.000 1.102 115 M CB -0.409 32.211 32.600 0.033 0.000 1.369 115 M HN 0.016 nan 8.290 nan 0.000 0.408 116 N N -0.236 118.525 118.700 0.101 0.000 2.395 116 N HA 0.078 4.819 4.740 0.000 0.000 0.175 116 N C 1.768 177.410 175.510 0.220 0.000 1.029 116 N CA 0.214 53.376 53.050 0.187 0.000 0.897 116 N CB 0.085 38.769 38.487 0.329 0.000 0.991 116 N HN 0.357 nan 8.380 nan 0.000 0.441 117 R N 0.518 121.114 120.500 0.160 0.000 2.120 117 R HA -0.077 4.263 4.340 0.000 0.000 0.234 117 R C 1.767 178.115 176.300 0.081 0.000 1.123 117 R CA 0.733 56.920 56.100 0.146 0.000 0.975 117 R CB -0.331 30.032 30.300 0.105 0.000 0.866 117 R HN 0.202 nan 8.270 nan 0.000 0.446 118 L N 0.436 121.672 121.223 0.021 0.000 2.072 118 L HA -0.092 4.248 4.340 0.000 0.000 0.205 118 L C 1.983 178.780 176.870 -0.121 0.000 1.079 118 L CA 1.802 56.622 54.840 -0.034 0.000 0.752 118 L CB -0.352 41.684 42.059 -0.040 0.000 0.906 118 L HN 0.045 nan 8.230 nan 0.000 0.436 119 T N -0.994 113.421 114.554 -0.231 0.000 2.904 119 T HA -0.018 4.332 4.350 0.000 0.000 0.267 119 T C 0.245 174.487 174.700 -0.763 0.000 1.059 119 T CA 1.034 62.784 62.100 -0.584 0.000 1.137 119 T CB -0.231 68.114 68.868 -0.871 0.000 0.879 119 T HN 0.129 nan 8.240 nan 0.000 0.467 120 F N 2.085 122.003 119.950 -0.053 0.000 2.523 120 F HA 0.334 4.862 4.527 0.000 0.000 0.322 120 F C -2.606 173.278 175.800 0.139 0.000 1.361 120 F CA -2.747 55.236 58.000 -0.028 0.000 1.151 120 F CB 0.801 39.775 39.000 -0.043 0.000 1.391 120 F HN -0.158 nan 8.300 nan 0.000 0.566 121 P HA 0.116 nan 4.420 nan 0.000 0.264 121 P C 0.995 178.498 177.300 0.338 0.000 1.193 121 P CA 1.141 64.370 63.100 0.215 0.000 0.763 121 P CB 1.101 32.873 31.700 0.119 0.000 0.810 122 G N 1.516 110.456 108.800 0.234 0.000 2.199 122 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 122 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 122 G C -0.223 174.682 174.900 0.009 0.000 0.982 122 G CA -0.369 44.795 45.100 0.108 0.000 0.632 122 G HN 0.421 nan 8.290 nan 0.000 0.529 123 F N 1.180 121.194 119.950 0.107 0.000 2.507 123 F HA 0.620 5.147 4.527 0.000 0.000 0.327 123 F C -0.170 175.688 175.800 0.097 0.000 1.068 123 F CA -1.216 56.840 58.000 0.093 0.000 0.965 123 F CB 1.545 40.612 39.000 0.111 0.000 1.192 123 F HN -0.162 nan 8.300 nan 0.000 0.476 124 D N 2.146 122.674 120.400 0.213 0.000 2.359 124 D HA 0.158 4.798 4.640 0.000 0.000 0.230 124 D C -0.912 175.479 176.300 0.152 0.000 1.118 124 D CA -0.046 54.045 54.000 0.151 0.000 0.844 124 D CB 0.641 41.473 40.800 0.053 0.000 1.059 124 D HN 0.199 nan 8.370 nan 0.000 0.493 125 F N 2.167 122.122 119.950 0.010 0.000 2.411 125 F HA 0.500 5.027 4.527 0.000 0.000 0.350 125 F C -0.179 175.597 175.800 -0.041 0.000 1.114 125 F CA -1.109 56.816 58.000 -0.125 0.000 1.135 125 F CB 0.928 39.794 39.000 -0.224 0.000 1.120 125 F HN 0.313 nan 8.300 nan 0.000 0.495 126 A N 8.087 130.469 122.820 -0.730 0.000 2.280 126 A HA 0.589 4.909 4.320 0.000 0.000 0.320 126 A C -2.685 174.506 177.584 -0.656 0.000 1.366 126 A CA -1.660 50.095 52.037 -0.469 0.000 0.938 126 A CB -0.345 18.477 19.000 -0.297 0.000 1.157 126 A HN 0.554 nan 8.150 nan 0.000 0.536 127 P HA 0.408 nan 4.420 nan 0.000 0.276 127 P C -0.398 176.995 177.300 0.154 0.000 1.235 127 P CA 0.179 63.325 63.100 0.077 0.000 0.772 127 P CB 1.376 33.273 31.700 0.329 0.000 0.871 128 A N 2.961 125.831 122.820 0.084 0.000 2.342 128 A HA 0.726 5.046 4.320 0.000 0.000 0.323 128 A C -0.030 177.373 177.584 -0.303 0.000 1.125 128 A CA -0.730 51.300 52.037 -0.011 0.000 0.785 128 A CB 1.113 20.066 19.000 -0.079 0.000 1.221 128 A HN 0.554 nan 8.150 nan 0.000 0.463 129 A N 1.766 124.302 122.820 -0.473 0.000 2.448 129 A HA 0.387 4.707 4.320 0.000 0.000 0.239 129 A C 0.498 177.894 177.584 -0.313 0.000 1.080 129 A CA -0.012 51.563 52.037 -0.770 0.000 0.779 129 A CB -0.290 18.503 19.000 -0.344 0.000 1.026 129 A HN 1.014 nan 8.150 nan 0.000 0.499 130 N N 0.507 119.050 118.700 -0.262 0.000 2.438 130 N HA 0.080 4.821 4.740 0.000 0.000 0.267 130 N C 0.380 175.881 175.510 -0.015 0.000 1.222 130 N CA -0.023 52.976 53.050 -0.086 0.000 0.930 130 N CB -0.070 38.375 38.487 -0.070 0.000 1.083 130 N HN 0.558 nan 8.380 nan 0.000 0.476 131 F N 3.634 123.535 119.950 -0.082 0.000 2.126 131 F HA -0.148 4.380 4.527 0.001 0.000 0.299 131 F C 1.833 177.613 175.800 -0.033 0.000 1.096 131 F CA 1.806 59.772 58.000 -0.057 0.000 1.255 131 F CB -0.431 38.539 39.000 -0.049 0.000 0.997 131 F HN 0.710 nan 8.300 nan 0.000 0.479 132 D N 0.075 120.407 120.400 -0.115 0.000 2.116 132 D HA -0.230 4.411 4.640 0.000 0.000 0.193 132 D C 2.304 178.480 176.300 -0.205 0.000 0.998 132 D CA 1.939 55.829 54.000 -0.183 0.000 0.836 132 D CB -0.332 40.444 40.800 -0.041 0.000 0.951 132 D HN 0.401 nan 8.370 nan 0.000 0.449 133 L N -0.017 121.127 121.223 -0.132 0.000 2.046 133 L HA -0.109 4.232 4.340 0.000 0.000 0.208 133 L C 2.656 179.452 176.870 -0.124 0.000 1.077 133 L CA 0.675 55.455 54.840 -0.101 0.000 0.747 133 L CB -0.495 41.527 42.059 -0.062 0.000 0.896 133 L HN 0.251 nan 8.230 nan 0.000 0.432 134 L N 0.190 121.316 121.223 -0.162 0.000 2.012 134 L HA -0.292 4.048 4.340 0.000 0.000 0.210 134 L C 2.791 179.553 176.870 -0.179 0.000 1.073 134 L CA 1.729 56.489 54.840 -0.133 0.000 0.748 134 L CB -0.297 41.703 42.059 -0.099 0.000 0.891 134 L HN 0.200 nan 8.230 nan 0.000 0.431 135 K N -0.042 120.097 120.400 -0.436 0.000 2.057 135 K HA -0.283 4.037 4.320 0.000 0.000 0.207 135 K C 2.294 178.828 176.600 -0.110 0.000 1.049 135 K CA 1.893 57.967 56.287 -0.356 0.000 0.931 135 K CB -0.101 32.011 32.500 -0.647 0.000 0.714 135 K HN 0.267 nan 8.250 nan 0.000 0.440 136 K N 0.015 120.336 120.400 -0.132 0.000 2.026 136 K HA -0.135 4.185 4.320 0.000 0.000 0.208 136 K C 1.979 178.556 176.600 -0.039 0.000 1.048 136 K CA 1.345 57.591 56.287 -0.069 0.000 0.929 136 K CB -0.174 32.285 32.500 -0.069 0.000 0.713 136 K HN 0.230 nan 8.250 nan 0.000 0.439 137 A N 0.150 122.952 122.820 -0.030 0.000 1.898 137 A HA -0.185 4.135 4.320 0.000 0.000 0.216 137 A C 2.049 179.639 177.584 0.010 0.000 1.181 137 A CA 1.376 53.404 52.037 -0.015 0.000 0.620 137 A CB -0.863 18.135 19.000 -0.004 0.000 0.819 137 A HN 0.576 nan 8.150 nan 0.000 0.442 138 Y N 1.302 121.562 120.300 -0.067 0.000 2.145 138 Y HA -0.233 4.317 4.550 0.001 0.000 0.286 138 Y C 1.827 177.702 175.900 -0.041 0.000 1.145 138 Y CA 2.121 60.194 58.100 -0.045 0.000 1.148 138 Y CB -0.230 38.203 38.460 -0.046 0.000 0.981 138 Y HN 0.348 nan 8.280 nan 0.000 0.507 139 D N 0.118 120.473 120.400 -0.074 0.000 2.117 139 D HA -0.153 4.487 4.640 0.000 0.000 0.197 139 D C 2.304 178.506 176.300 -0.163 0.000 0.987 139 D CA 1.475 55.388 54.000 -0.144 0.000 0.829 139 D CB -0.636 40.151 40.800 -0.022 0.000 0.961 139 D HN 0.486 nan 8.370 nan 0.000 0.460 140 A N 0.796 123.550 122.820 -0.110 0.000 1.902 140 A HA -0.032 4.288 4.320 0.000 0.000 0.217 140 A C 2.386 179.898 177.584 -0.121 0.000 1.181 140 A CA 2.100 54.082 52.037 -0.093 0.000 0.623 140 A CB -1.084 17.878 19.000 -0.063 0.000 0.818 140 A HN 0.306 nan 8.150 nan 0.000 0.443 141 G N -1.248 107.461 108.800 -0.151 0.000 2.422 141 G HA2 -0.125 3.835 3.960 0.000 0.000 0.218 141 G HA3 -0.125 3.835 3.960 0.000 0.000 0.218 141 G C 1.559 176.335 174.900 -0.207 0.000 1.146 141 G CA 1.625 46.632 45.100 -0.154 0.000 0.769 141 G HN 0.431 nan 8.290 nan 0.000 0.547 142 T N 0.318 114.673 114.554 -0.333 0.000 2.708 142 T HA -0.091 4.259 4.350 0.000 0.000 0.266 142 T C 2.122 176.709 174.700 -0.188 0.000 1.037 142 T CA 1.517 63.424 62.100 -0.323 0.000 1.146 142 T CB -0.159 68.426 68.868 -0.472 0.000 0.865 142 T HN 0.524 nan 8.240 nan 0.000 0.435 143 E N 0.595 120.702 120.200 -0.155 0.000 2.153 143 E HA -0.166 4.184 4.350 0.000 0.000 0.194 143 E C 2.055 178.607 176.600 -0.079 0.000 0.988 143 E CA 1.038 57.380 56.400 -0.097 0.000 0.811 143 E CB 0.008 29.662 29.700 -0.076 0.000 0.746 143 E HN 0.192 nan 8.360 nan 0.000 0.466 144 K N -0.742 119.607 120.400 -0.085 0.000 2.365 144 K HA -0.002 4.318 4.320 0.000 0.000 0.199 144 K C 0.833 177.394 176.600 -0.065 0.000 1.045 144 K CA 0.906 57.156 56.287 -0.061 0.000 0.962 144 K CB 0.160 32.625 32.500 -0.058 0.000 0.759 144 K HN 0.289 nan 8.250 nan 0.000 0.469 145 G N 0.240 108.983 108.800 -0.094 0.000 2.149 145 G HA2 -0.242 3.719 3.960 0.000 0.000 0.235 145 G HA3 -0.242 3.719 3.960 0.000 0.000 0.235 145 G C -0.246 174.573 174.900 -0.134 0.000 1.018 145 G CA 0.167 45.202 45.100 -0.110 0.000 0.728 145 G HN 0.173 nan 8.290 nan 0.000 0.508 146 L N -0.439 120.710 121.223 -0.122 0.000 2.421 146 L HA 0.490 4.830 4.340 0.000 0.000 0.263 146 L C 0.886 177.673 176.870 -0.139 0.000 1.122 146 L CA -1.105 53.680 54.840 -0.092 0.000 0.804 146 L CB 0.697 42.731 42.059 -0.042 0.000 1.150 146 L HN 0.209 nan 8.230 nan 0.000 0.457 147 H N 0.672 119.743 119.070 0.001 0.000 3.004 147 H HA 0.262 4.818 4.556 0.000 0.000 0.267 147 H C -0.709 174.633 175.328 0.023 0.000 1.165 147 H CA -0.139 55.918 56.048 0.015 0.000 1.450 147 H CB 0.513 30.291 29.762 0.026 0.000 1.488 147 H HN 0.126 nan 8.280 nan 0.000 0.478 148 V N 5.330 125.315 119.914 0.117 0.000 2.417 148 V HA 0.399 4.519 4.120 0.000 0.000 0.291 148 V C 0.146 176.347 176.094 0.177 0.000 1.024 148 V CA -0.798 61.573 62.300 0.118 0.000 0.861 148 V CB 1.483 33.342 31.823 0.059 0.000 0.985 148 V HN 0.756 nan 8.190 nan 0.000 0.436 149 R N 3.271 123.861 120.500 0.150 0.000 2.437 149 R HA 0.705 5.046 4.340 0.000 0.000 0.310 149 R C -1.365 175.006 176.300 0.118 0.000 0.955 149 R CA -0.653 55.525 56.100 0.130 0.000 0.851 149 R CB 2.285 32.637 30.300 0.087 0.000 1.161 149 R HN 0.511 nan 8.270 nan 0.000 0.446 150 V N 2.688 122.662 119.914 0.100 0.000 2.394 150 V HA 0.794 4.914 4.120 0.000 0.000 0.282 150 V C 0.577 176.696 176.094 0.042 0.000 1.031 150 V CA -0.149 62.189 62.300 0.062 0.000 0.881 150 V CB 1.274 33.091 31.823 -0.010 0.000 0.982 150 V HN 1.069 nan 8.190 nan 0.000 0.451 151 G N 4.004 112.835 108.800 0.051 0.000 2.364 151 G HA2 0.196 4.156 3.960 0.000 0.000 0.286 151 G HA3 0.196 4.156 3.960 0.000 0.000 0.286 151 G C -1.485 173.442 174.900 0.046 0.000 1.241 151 G CA -0.646 44.479 45.100 0.041 0.000 0.887 151 G HN 0.508 nan 8.290 nan 0.000 0.484 152 N N -0.119 118.602 118.700 0.034 0.000 2.498 152 N HA 0.636 5.376 4.740 0.000 0.000 0.287 152 N C 0.005 175.523 175.510 0.013 0.000 1.097 152 N CA 0.111 53.178 53.050 0.028 0.000 0.973 152 N CB 1.601 40.104 38.487 0.027 0.000 1.153 152 N HN 1.104 nan 8.380 nan 0.000 0.472 153 V N 0.241 120.154 119.914 -0.002 0.000 3.074 153 V HA 0.668 4.789 4.120 0.000 0.000 0.314 153 V C -0.837 175.239 176.094 -0.030 0.000 1.117 153 V CA -1.140 61.147 62.300 -0.022 0.000 1.014 153 V CB 1.755 33.556 31.823 -0.036 0.000 1.057 153 V HN 0.449 nan 8.190 nan 0.000 0.438 154 L N 1.861 123.062 121.223 -0.036 0.000 2.272 154 L HA 0.703 5.043 4.340 0.000 0.000 0.289 154 L C 0.242 177.087 176.870 -0.042 0.000 1.032 154 L CA 0.462 55.279 54.840 -0.037 0.000 0.810 154 L CB 1.331 43.366 42.059 -0.041 0.000 1.205 154 L HN 0.909 nan 8.230 nan 0.000 0.422 155 T N 5.726 120.259 114.554 -0.036 0.000 2.747 155 T HA 0.645 4.995 4.350 0.000 0.000 0.301 155 T C 0.106 174.799 174.700 -0.013 0.000 0.952 155 T CA -0.131 61.952 62.100 -0.029 0.000 0.983 155 T CB 0.407 69.256 68.868 -0.031 0.000 0.930 155 T HN 0.802 nan 8.240 nan 0.000 0.494 156 A N 2.835 125.648 122.820 -0.012 0.000 2.309 156 A HA 0.475 4.795 4.320 0.000 0.000 0.298 156 A C 0.929 178.525 177.584 0.020 0.000 1.165 156 A CA -0.649 51.385 52.037 -0.006 0.000 0.821 156 A CB 0.471 19.453 19.000 -0.030 0.000 1.102 156 A HN 0.667 nan 8.150 nan 0.000 0.500 157 D N 0.322 120.737 120.400 0.026 0.000 2.194 157 D HA 0.016 4.656 4.640 0.000 0.000 0.204 157 D C 0.768 177.104 176.300 0.060 0.000 0.964 157 D CA 1.615 55.640 54.000 0.042 0.000 0.846 157 D CB 0.134 40.957 40.800 0.038 0.000 0.962 157 D HN 0.438 nan 8.370 nan 0.000 0.490 158 V N -0.438 119.507 119.914 0.052 0.000 2.357 158 V HA 0.320 4.441 4.120 0.000 0.000 0.284 158 V C 0.802 176.930 176.094 0.057 0.000 1.018 158 V CA -0.895 61.453 62.300 0.080 0.000 0.841 158 V CB 1.042 32.910 31.823 0.075 0.000 0.991 158 V HN -0.095 nan 8.190 nan 0.000 0.437 159 F N 4.322 124.221 119.950 -0.086 0.000 2.163 159 F HA 0.236 4.764 4.527 0.001 0.000 0.297 159 F C 0.690 176.273 175.800 -0.362 0.000 1.094 159 F CA 0.830 58.675 58.000 -0.259 0.000 1.290 159 F CB 0.189 38.962 39.000 -0.379 0.000 1.017 159 F HN 0.490 nan 8.300 nan 0.000 0.483 160 Y N 1.702 122.139 120.300 0.227 0.000 2.434 160 Y HA 0.410 4.960 4.550 0.000 0.000 0.341 160 Y C 0.102 176.031 175.900 0.048 0.000 0.965 160 Y CA -0.703 57.472 58.100 0.124 0.000 1.205 160 Y CB 0.528 39.090 38.460 0.170 0.000 1.121 160 Y HN -0.256 nan 8.280 nan 0.000 0.507 161 R N 1.817 122.386 120.500 0.114 0.000 2.474 161 R HA 0.146 4.487 4.340 0.000 0.000 0.295 161 R C 1.076 177.418 176.300 0.070 0.000 0.980 161 R CA -0.470 55.670 56.100 0.066 0.000 0.934 161 R CB 1.248 31.550 30.300 0.003 0.000 1.101 161 R HN 0.795 nan 8.270 nan 0.000 0.469 162 E N 0.727 120.960 120.200 0.056 0.000 2.077 162 E HA -0.117 4.234 4.350 0.000 0.000 0.193 162 E C -0.221 176.398 176.600 0.030 0.000 0.989 162 E CA 0.945 57.371 56.400 0.043 0.000 0.800 162 E CB 0.277 29.997 29.700 0.033 0.000 0.746 162 E HN 0.310 nan 8.360 nan 0.000 0.452 163 S N -0.872 114.841 115.700 0.021 0.000 2.538 163 S HA 0.281 4.751 4.470 0.000 0.000 0.288 163 S C 0.064 174.666 174.600 0.002 0.000 1.108 163 S CA -0.831 57.376 58.200 0.012 0.000 0.971 163 S CB 1.321 64.527 63.200 0.009 0.000 1.041 163 S HN 0.083 nan 8.310 nan 0.000 0.483 164 M N 3.041 122.639 119.600 -0.003 0.000 2.505 164 M HA 0.175 4.655 4.480 0.000 0.000 0.230 164 M C 0.527 176.822 176.300 -0.009 0.000 1.153 164 M CA 0.148 55.439 55.300 -0.015 0.000 0.997 164 M CB -1.218 31.369 32.600 -0.021 0.000 1.606 164 M HN 0.627 nan 8.290 nan 0.000 0.481 165 D N 0.815 121.213 120.400 -0.003 0.000 2.116 165 D HA -0.179 4.461 4.640 0.000 0.000 0.193 165 D C 1.884 178.183 176.300 -0.002 0.000 0.998 165 D CA 1.378 55.379 54.000 0.001 0.000 0.836 165 D CB 0.093 40.895 40.800 0.003 0.000 0.951 165 D HN 0.229 nan 8.370 nan 0.000 0.449 166 M N 0.071 119.664 119.600 -0.011 0.000 2.254 166 M HA -0.053 4.427 4.480 0.000 0.000 0.265 166 M C 2.302 178.587 176.300 -0.024 0.000 1.066 166 M CA 0.490 55.777 55.300 -0.022 0.000 1.123 166 M CB -0.671 31.912 32.600 -0.029 0.000 1.388 166 M HN -0.069 nan 8.290 nan 0.000 0.425 167 V N 0.439 120.338 119.914 -0.024 0.000 2.295 167 V HA -0.277 3.844 4.120 0.000 0.000 0.246 167 V C 2.490 178.579 176.094 -0.009 0.000 1.049 167 V CA 1.753 64.036 62.300 -0.028 0.000 1.024 167 V CB -0.799 30.996 31.823 -0.046 0.000 0.648 167 V HN 0.463 nan 8.190 nan 0.000 0.447 168 K N 0.194 120.594 120.400 0.001 0.000 2.063 168 K HA -0.262 4.058 4.320 0.000 0.000 0.208 168 K C 2.326 178.952 176.600 0.044 0.000 1.048 168 K CA 1.919 58.218 56.287 0.019 0.000 0.928 168 K CB -0.165 32.346 32.500 0.018 0.000 0.713 168 K HN 0.367 nan 8.250 nan 0.000 0.442 169 K N 0.661 121.087 120.400 0.042 0.000 2.057 169 K HA -0.127 4.194 4.320 0.000 0.000 0.207 169 K C 2.125 178.798 176.600 0.121 0.000 1.049 169 K CA 1.219 57.557 56.287 0.085 0.000 0.931 169 K CB -0.064 32.455 32.500 0.032 0.000 0.714 169 K HN 0.122 nan 8.250 nan 0.000 0.440 170 L N -0.038 121.204 121.223 0.032 0.000 2.079 170 L HA -0.139 4.202 4.340 0.000 0.000 0.210 170 L C 2.530 179.459 176.870 0.098 0.000 1.081 170 L CA 1.419 56.278 54.840 0.032 0.000 0.752 170 L CB -0.718 41.331 42.059 -0.017 0.000 0.896 170 L HN 0.423 nan 8.230 nan 0.000 0.433 171 G N -0.464 108.378 108.800 0.069 0.000 2.442 171 G HA2 -0.263 3.698 3.960 0.000 0.000 0.219 171 G HA3 -0.263 3.698 3.960 0.000 0.000 0.219 171 G C 1.119 176.068 174.900 0.083 0.000 1.141 171 G CA 0.885 46.022 45.100 0.060 0.000 0.763 171 G HN 0.315 nan 8.290 nan 0.000 0.554 172 D N -0.513 119.958 120.400 0.118 0.000 2.263 172 D HA -0.044 4.596 4.640 0.000 0.000 0.208 172 D C 0.885 177.213 176.300 0.047 0.000 0.971 172 D CA 0.640 54.693 54.000 0.088 0.000 0.867 172 D CB -0.117 40.749 40.800 0.110 0.000 0.929 172 D HN 0.449 nan 8.370 nan 0.000 0.492 173 Y N -0.445 119.851 120.300 -0.006 0.000 2.625 173 Y HA 0.358 4.908 4.550 0.000 0.000 0.285 173 Y C 1.695 177.591 175.900 -0.007 0.000 1.168 173 Y CA -0.100 57.995 58.100 -0.007 0.000 1.250 173 Y CB 0.595 39.050 38.460 -0.009 0.000 1.130 173 Y HN -0.001 nan 8.280 nan 0.000 0.526 174 G N -0.370 108.489 108.800 0.099 0.000 2.179 174 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 174 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 174 G C -0.004 174.927 174.900 0.052 0.000 0.977 174 G CA 0.177 45.310 45.100 0.055 0.000 0.641 174 G HN 0.113 nan 8.290 nan 0.000 0.533 175 V N 1.788 121.739 119.914 0.062 0.000 2.529 175 V HA 0.238 4.358 4.120 0.000 0.000 0.292 175 V C 1.951 178.054 176.094 0.015 0.000 1.028 175 V CA 0.578 62.898 62.300 0.032 0.000 1.074 175 V CB 1.206 33.043 31.823 0.022 0.000 0.958 175 V HN 0.315 nan 8.190 nan 0.000 0.481 176 L N 3.965 125.190 121.223 0.004 0.000 2.162 176 L HA 0.372 4.713 4.340 0.000 0.000 0.205 176 L C 0.963 177.811 176.870 -0.037 0.000 1.086 176 L CA 1.239 56.075 54.840 -0.008 0.000 0.778 176 L CB -0.095 41.964 42.059 0.001 0.000 0.928 176 L HN 0.804 nan 8.230 nan 0.000 0.446 177 A N -1.097 121.698 122.820 -0.042 0.000 2.601 177 A HA 0.634 4.954 4.320 0.000 0.000 0.291 177 A C -1.456 176.090 177.584 -0.064 0.000 1.075 177 A CA -0.450 51.546 52.037 -0.070 0.000 0.671 177 A CB 1.317 20.275 19.000 -0.070 0.000 1.277 177 A HN -0.227 nan 8.150 nan 0.000 0.417 178 V N 1.361 121.224 119.914 -0.084 0.000 2.513 178 V HA 0.711 4.832 4.120 0.000 0.000 0.299 178 V C -0.017 176.038 176.094 -0.065 0.000 1.035 178 V CA -0.012 62.238 62.300 -0.083 0.000 0.889 178 V CB 1.207 32.955 31.823 -0.125 0.000 0.988 178 V HN 1.212 nan 8.190 nan 0.000 0.440 179 E N 3.823 123.997 120.200 -0.044 0.000 2.368 179 E HA 0.654 5.004 4.350 0.000 0.000 0.257 179 E C -0.803 175.795 176.600 -0.003 0.000 1.022 179 E CA -0.865 55.527 56.400 -0.013 0.000 0.886 179 E CB 1.677 31.367 29.700 -0.016 0.000 1.740 179 E HN 0.334 nan 8.360 nan 0.000 0.456 180 M N -0.299 119.308 119.600 0.012 0.000 3.039 180 M HA 0.345 4.826 4.480 0.000 0.000 0.442 180 M C -0.610 175.699 176.300 0.015 0.000 1.408 180 M CA 0.179 55.492 55.300 0.022 0.000 0.804 180 M CB 0.813 33.446 32.600 0.056 0.000 1.471 180 M HN 0.563 nan 8.290 nan 0.000 0.516 181 E N -1.303 118.892 120.200 -0.008 0.000 2.608 181 E HA 0.120 4.470 4.350 0.000 0.000 0.204 181 E C 1.497 178.070 176.600 -0.046 0.000 0.884 181 E CA 0.468 56.865 56.400 -0.004 0.000 1.533 181 E CB 0.518 30.226 29.700 0.012 0.000 1.559 181 E HN 0.068 nan 8.360 nan 0.000 0.864 182 T N 0.381 114.862 114.554 -0.123 0.000 2.746 182 T HA -0.153 4.198 4.350 0.000 0.000 0.267 182 T C 1.776 176.304 174.700 -0.285 0.000 1.039 182 T CA 1.954 63.870 62.100 -0.308 0.000 1.142 182 T CB -0.413 68.179 68.868 -0.460 0.000 0.866 182 T HN 0.155 nan 8.240 nan 0.000 0.444 183 T N 1.972 116.451 114.554 -0.125 0.000 2.653 183 T HA -0.161 4.189 4.350 0.000 0.000 0.268 183 T C 2.316 177.069 174.700 0.088 0.000 1.035 183 T CA 1.427 63.531 62.100 0.006 0.000 1.154 183 T CB -0.566 68.330 68.868 0.048 0.000 0.862 183 T HN 0.466 nan 8.240 nan 0.000 0.441 184 A N 0.997 123.855 122.820 0.063 0.000 1.873 184 A HA 0.017 4.337 4.320 0.000 0.000 0.215 184 A C 2.251 179.918 177.584 0.139 0.000 1.186 184 A CA 1.387 53.482 52.037 0.096 0.000 0.616 184 A CB -0.809 18.234 19.000 0.072 0.000 0.823 184 A HN 0.420 nan 8.150 nan 0.000 0.442 185 L N -1.460 119.842 121.223 0.131 0.000 2.017 185 L HA -0.155 4.185 4.340 0.000 0.000 0.208 185 L C 2.282 179.362 176.870 0.349 0.000 1.073 185 L CA 2.012 56.977 54.840 0.208 0.000 0.745 185 L CB -0.888 41.282 42.059 0.185 0.000 0.894 185 L HN 0.442 nan 8.230 nan 0.000 0.432 186 Y N -0.049 120.322 120.300 0.118 0.000 2.242 186 Y HA -0.125 4.426 4.550 0.000 0.000 0.291 186 Y C 2.692 178.700 175.900 0.179 0.000 1.137 186 Y CA 1.397 59.576 58.100 0.133 0.000 1.181 186 Y CB -1.532 37.001 38.460 0.120 0.000 0.989 186 Y HN 0.241 nan 8.280 nan 0.000 0.527 187 T N 0.462 115.238 114.554 0.369 0.000 2.737 187 T HA -0.110 4.240 4.350 0.000 0.000 0.265 187 T C 2.239 177.030 174.700 0.152 0.000 1.038 187 T CA 1.161 63.440 62.100 0.298 0.000 1.144 187 T CB -0.560 68.439 68.868 0.219 0.000 0.866 187 T HN 0.180 nan 8.240 nan 0.000 0.434 188 L N 0.777 122.092 121.223 0.153 0.000 2.093 188 L HA -0.021 4.319 4.340 0.000 0.000 0.208 188 L C 3.050 180.039 176.870 0.198 0.000 1.085 188 L CA 1.021 55.948 54.840 0.145 0.000 0.755 188 L CB -0.666 41.519 42.059 0.210 0.000 0.904 188 L HN 0.236 nan 8.230 nan 0.000 0.435 189 A N 0.212 123.156 122.820 0.207 0.000 1.908 189 A HA -0.202 4.118 4.320 0.000 0.000 0.218 189 A C 2.538 180.203 177.584 0.135 0.000 1.181 189 A CA 1.840 53.988 52.037 0.184 0.000 0.627 189 A CB -0.697 18.393 19.000 0.150 0.000 0.818 189 A HN 0.402 nan 8.150 nan 0.000 0.445 190 A N -0.306 122.587 122.820 0.122 0.000 1.902 190 A HA -0.165 4.155 4.320 0.000 0.000 0.217 190 A C 2.132 179.730 177.584 0.024 0.000 1.181 190 A CA 1.971 54.068 52.037 0.100 0.000 0.623 190 A CB -0.482 18.632 19.000 0.191 0.000 0.818 190 A HN 0.560 nan 8.150 nan 0.000 0.443 191 K N -1.479 118.875 120.400 -0.076 0.000 2.063 191 K HA -0.182 4.138 4.320 0.000 0.000 0.208 191 K C 1.165 177.532 176.600 -0.388 0.000 1.048 191 K CA 1.910 58.005 56.287 -0.319 0.000 0.928 191 K CB -0.279 31.866 32.500 -0.591 0.000 0.713 191 K HN 0.641 nan 8.250 nan 0.000 0.442 192 Y N -0.613 119.711 120.300 0.040 0.000 2.457 192 Y HA 0.205 4.755 4.550 0.001 0.000 0.263 192 Y C 1.034 176.953 175.900 0.032 0.000 1.164 192 Y CA -0.004 58.115 58.100 0.031 0.000 1.274 192 Y CB 1.099 39.579 38.460 0.032 0.000 1.097 192 Y HN 0.317 nan 8.280 nan 0.000 0.523 193 G N 1.389 110.265 108.800 0.127 0.000 2.221 193 G HA2 -0.250 3.711 3.960 0.000 0.000 0.265 193 G HA3 -0.250 3.711 3.960 0.000 0.000 0.265 193 G C -0.005 174.951 174.900 0.093 0.000 1.041 193 G CA 0.399 45.554 45.100 0.091 0.000 0.807 193 G HN 0.373 nan 8.290 nan 0.000 0.502 194 V N -3.986 115.994 119.914 0.110 0.000 3.234 194 V HA 0.880 5.000 4.120 0.000 0.000 0.317 194 V C -0.052 176.081 176.094 0.065 0.000 1.147 194 V CA -1.781 60.571 62.300 0.088 0.000 1.037 194 V CB 1.965 33.850 31.823 0.103 0.000 1.148 194 V HN 0.141 nan 8.190 nan 0.000 0.455 195 N N 1.328 120.057 118.700 0.048 0.000 2.392 195 N HA 0.789 5.529 4.740 0.000 0.000 0.283 195 N C -0.521 175.000 175.510 0.018 0.000 1.003 195 N CA 0.031 53.092 53.050 0.017 0.000 0.892 195 N CB 1.710 40.203 38.487 0.010 0.000 1.193 195 N HN 1.214 nan 8.380 nan 0.000 0.487 196 A N 1.515 124.321 122.820 -0.023 0.000 2.454 196 A HA 0.839 5.159 4.320 0.000 0.000 0.302 196 A C -1.331 176.210 177.584 -0.072 0.000 1.079 196 A CA -0.529 51.515 52.037 0.012 0.000 0.731 196 A CB 1.446 20.515 19.000 0.114 0.000 1.299 196 A HN 0.528 nan 8.150 nan 0.000 0.413 197 L N 0.184 121.474 121.223 0.112 0.000 2.518 197 L HA 0.712 5.052 4.340 0.000 0.000 0.257 197 L C -0.845 176.223 176.870 0.331 0.000 0.980 197 L CA 0.191 55.143 54.840 0.187 0.000 0.837 197 L CB 2.430 44.527 42.059 0.063 0.000 1.410 197 L HN 0.591 nan 8.230 nan 0.000 0.410 198 S N 1.858 117.785 115.700 0.378 0.000 2.478 198 S HA 0.811 5.281 4.470 0.000 0.000 0.312 198 S C -1.150 173.518 174.600 0.114 0.000 1.094 198 S CA -0.510 57.791 58.200 0.170 0.000 1.081 198 S CB 1.654 64.876 63.200 0.035 0.000 1.007 198 S HN 0.383 nan 8.310 nan 0.000 0.475 199 V N 5.257 125.210 119.914 0.065 0.000 2.409 199 V HA 0.550 4.671 4.120 0.000 0.000 0.291 199 V C -0.649 175.465 176.094 0.033 0.000 1.020 199 V CA -0.574 61.750 62.300 0.039 0.000 0.848 199 V CB 1.115 32.939 31.823 0.002 0.000 0.990 199 V HN 0.723 nan 8.190 nan 0.000 0.430 200 L N 3.498 124.745 121.223 0.041 0.000 2.381 200 L HA 0.655 4.995 4.340 0.000 0.000 0.268 200 L C -0.008 176.897 176.870 0.059 0.000 0.997 200 L CA -0.454 54.416 54.840 0.050 0.000 0.818 200 L CB 2.498 44.576 42.059 0.033 0.000 1.310 200 L HN 0.477 nan 8.230 nan 0.000 0.416 201 T N 1.517 116.126 114.554 0.091 0.000 2.799 201 T HA 0.331 4.681 4.350 0.000 0.000 0.286 201 T C 0.024 174.758 174.700 0.056 0.000 0.973 201 T CA -0.438 61.718 62.100 0.094 0.000 1.035 201 T CB 1.672 70.641 68.868 0.169 0.000 0.932 201 T HN 0.217 nan 8.240 nan 0.000 0.469 202 V N 4.373 124.306 119.914 0.031 0.000 2.421 202 V HA 0.096 4.217 4.120 0.000 0.000 0.271 202 V C 1.382 177.479 176.094 0.005 0.000 1.031 202 V CA 0.231 62.526 62.300 -0.009 0.000 1.032 202 V CB 0.294 32.093 31.823 -0.041 0.000 1.009 202 V HN 1.142 nan 8.190 nan 0.000 0.477 203 S N 2.396 118.095 115.700 -0.002 0.000 2.502 203 S HA 0.194 4.664 4.470 0.000 0.000 0.215 203 S C 0.252 174.864 174.600 0.020 0.000 1.009 203 S CA 0.147 58.354 58.200 0.012 0.000 0.908 203 S CB 0.051 63.255 63.200 0.006 0.000 0.801 203 S HN 0.904 nan 8.310 nan 0.000 0.505 204 D N -1.059 119.340 120.400 -0.002 0.000 2.643 204 D HA 0.375 5.016 4.640 0.000 0.000 0.283 204 D C -1.266 175.016 176.300 -0.031 0.000 1.242 204 D CA -0.813 53.205 54.000 0.030 0.000 0.863 204 D CB 0.472 41.293 40.800 0.035 0.000 1.382 204 D HN 0.102 nan 8.370 nan 0.000 0.444 205 H N 0.123 119.183 119.070 -0.016 0.000 2.569 205 H HA 0.239 4.795 4.556 0.000 0.000 0.357 205 H C 0.769 176.070 175.328 -0.046 0.000 1.153 205 H CA -0.860 55.171 56.048 -0.028 0.000 1.193 205 H CB 2.173 31.924 29.762 -0.019 0.000 1.602 205 H HN 0.520 nan 8.280 nan 0.000 0.523 206 I N -0.996 119.585 120.570 0.018 0.000 2.361 206 I HA -0.067 4.103 4.170 0.000 0.000 0.251 206 I C 0.971 177.099 176.117 0.018 0.000 1.133 206 I CA 1.262 62.544 61.300 -0.030 0.000 1.413 206 I CB -1.444 36.516 38.000 -0.067 0.000 1.073 206 I HN 0.146 nan 8.210 nan 0.000 0.424 219 T N -0.336 114.305 114.554 0.144 0.000 2.684 219 T HA -0.166 4.184 4.350 0.000 0.000 0.267 219 T C 1.479 176.264 174.700 0.142 0.000 1.036 219 T CA 2.961 65.142 62.100 0.135 0.000 1.148 219 T CB -0.303 68.619 68.868 0.091 0.000 0.863 219 T HN 0.808 nan 8.240 nan 0.000 0.436 220 T N -0.496 114.139 114.554 0.135 0.000 2.777 220 T HA -0.048 4.302 4.350 0.000 0.000 0.266 220 T C 1.689 176.474 174.700 0.142 0.000 1.040 220 T CA 1.340 63.513 62.100 0.121 0.000 1.141 220 T CB -1.064 67.872 68.868 0.114 0.000 0.868 220 T HN 0.466 nan 8.240 nan 0.000 0.444 221 F N 3.175 123.158 119.950 0.054 0.000 2.126 221 F HA -0.154 4.373 4.527 0.000 0.000 0.299 221 F C 2.103 177.968 175.800 0.109 0.000 1.096 221 F CA 1.461 59.493 58.000 0.054 0.000 1.255 221 F CB -0.463 38.550 39.000 0.022 0.000 0.997 221 F HN 0.025 nan 8.300 nan 0.000 0.479 222 N N 0.860 119.679 118.700 0.199 0.000 2.069 222 N HA -0.196 4.544 4.740 0.000 0.000 0.191 222 N C 1.715 177.255 175.510 0.049 0.000 1.031 222 N CA 1.887 55.094 53.050 0.262 0.000 0.852 222 N CB -0.541 38.196 38.487 0.415 0.000 1.018 222 N HN 0.513 nan 8.380 nan 0.000 0.423 223 E N 0.301 120.523 120.200 0.037 0.000 2.110 223 E HA -0.174 4.176 4.350 0.000 0.000 0.193 223 E C 1.933 178.463 176.600 -0.116 0.000 0.988 223 E CA 0.701 57.093 56.400 -0.014 0.000 0.804 223 E CB -0.137 29.572 29.700 0.013 0.000 0.745 223 E HN 0.372 nan 8.360 nan 0.000 0.458 224 M N 0.779 120.281 119.600 -0.164 0.000 2.117 224 M HA -0.165 4.315 4.480 0.000 0.000 0.262 224 M C 1.946 178.034 176.300 -0.355 0.000 1.065 224 M CA 1.295 56.463 55.300 -0.219 0.000 1.114 224 M CB 0.097 32.580 32.600 -0.195 0.000 1.361 224 M HN 0.054 nan 8.290 nan 0.000 0.408 225 I N 0.821 121.051 120.570 -0.567 0.000 2.264 225 I HA -0.268 3.902 4.170 0.000 0.000 0.248 225 I C 2.052 177.767 176.117 -0.671 0.000 1.111 225 I CA 1.664 62.541 61.300 -0.706 0.000 1.382 225 I CB -1.579 35.826 38.000 -0.993 0.000 1.060 225 I HN 0.407 nan 8.210 nan 0.000 0.418 226 E N 0.899 120.775 120.200 -0.539 0.000 2.077 226 E HA -0.208 4.142 4.350 0.000 0.000 0.193 226 E C 2.259 178.724 176.600 -0.226 0.000 0.989 226 E CA 1.583 57.770 56.400 -0.354 0.000 0.800 226 E CB -0.234 29.409 29.700 -0.095 0.000 0.746 226 E HN 0.669 nan 8.360 nan 0.000 0.452 227 I N -1.786 118.673 120.570 -0.185 0.000 2.439 227 I HA -0.056 4.114 4.170 0.000 0.000 0.251 227 I C 2.316 178.351 176.117 -0.137 0.000 1.139 227 I CA 1.173 62.398 61.300 -0.125 0.000 1.438 227 I CB -0.138 37.803 38.000 -0.099 0.000 1.085 227 I HN -0.059 nan 8.210 nan 0.000 0.427 228 A N 1.977 124.680 122.820 -0.194 0.000 1.897 228 A HA 0.021 4.341 4.320 0.000 0.000 0.215 228 A C 2.334 179.805 177.584 -0.189 0.000 1.181 228 A CA 1.294 53.229 52.037 -0.171 0.000 0.620 228 A CB -0.869 18.017 19.000 -0.191 0.000 0.821 228 A HN 0.514 nan 8.150 nan 0.000 0.443 229 L N -0.355 120.683 121.223 -0.308 0.000 2.017 229 L HA -0.221 4.120 4.340 0.000 0.000 0.208 229 L C 2.136 178.933 176.870 -0.122 0.000 1.073 229 L CA 1.584 56.219 54.840 -0.343 0.000 0.745 229 L CB -0.647 40.915 42.059 -0.828 0.000 0.894 229 L HN 0.306 nan 8.230 nan 0.000 0.432 230 D N 0.051 120.414 120.400 -0.063 0.000 2.117 230 D HA -0.170 4.470 4.640 0.000 0.000 0.197 230 D C 2.201 178.498 176.300 -0.005 0.000 0.987 230 D CA 1.538 55.553 54.000 0.025 0.000 0.829 230 D CB -0.101 40.712 40.800 0.022 0.000 0.961 230 D HN 0.330 nan 8.370 nan 0.000 0.460 231 A N 0.784 123.582 122.820 -0.038 0.000 1.930 231 A HA 0.201 4.522 4.320 0.000 0.000 0.217 231 A C 1.538 179.107 177.584 -0.024 0.000 1.175 231 A CA 1.329 53.346 52.037 -0.034 0.000 0.627 231 A CB -0.512 18.462 19.000 -0.043 0.000 0.815 231 A HN 0.269 nan 8.150 nan 0.000 0.443 232 A N 0.000 122.802 122.820 -0.029 0.000 2.254 232 A HA 0.000 4.320 4.320 0.000 0.000 0.244 232 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 232 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 232 A HN 0.000 nan 8.150 nan 0.000 0.486