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 3pxx_1_F DATA FIRST_RESID -3 DATA SEQUENCE GPGSMGRVQD KVVLVTGGAR GQGRSHAVKL AEEGADIILF DICHDIETNE DATA SEQUENCE YPLATSRDLE EAGLEVEKTG RKAYTAEVDV RDRAAVSREL ANAVAEFGKL DATA SEQUENCE DVVVANAGIC PLGAHLPVQA FADAFDVDFV GVINTVHAAL PYLTSGASII DATA SEQUENCE TTGSVAGLIA AXXXXXXXXX XGPGGAGYSY AKQLVDSYTL QLAAQLAPQS DATA SEQUENCE IRANVIHPTN VNTDMLNSAP MYRQFRPDLE APSRADALLA FPAMQAMPTP DATA SEQUENCE YVEASDISNA VCFLASDESR YVTGLQFKVD AGAMLKF 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.896 174.900 -0.007 0.000 0.946 -3 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 -2 P HA 0.332 nan 4.420 nan 0.000 0.255 -2 P C 0.894 178.188 177.300 -0.010 0.000 1.173 -2 P CA 2.060 65.155 63.100 -0.009 0.000 0.780 -2 P CB 0.445 32.140 31.700 -0.007 0.000 0.758 -1 G N 2.331 111.123 108.800 -0.013 0.000 2.136 -1 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.242 -1 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.242 -1 G C 0.287 175.179 174.900 -0.013 0.000 0.989 -1 G CA 0.064 45.155 45.100 -0.014 0.000 0.682 -1 G HN 0.749 nan 8.290 nan 0.000 0.522 0 S N -1.537 114.155 115.700 -0.013 0.000 2.549 0 S HA 0.655 5.125 4.470 -0.000 0.000 0.283 0 S C 0.703 175.294 174.600 -0.015 0.000 1.320 0 S CA 0.633 58.826 58.200 -0.011 0.000 1.058 0 S CB 1.433 64.627 63.200 -0.009 0.000 0.882 0 S HN 1.851 nan 8.310 nan 0.000 0.498 1 M N 2.788 122.380 119.600 -0.013 0.000 2.077 1 M HA 0.683 5.162 4.480 -0.000 0.000 0.348 1 M C 0.595 176.886 176.300 -0.015 0.000 1.252 1 M CA -0.308 54.982 55.300 -0.017 0.000 1.096 1 M CB -0.283 32.307 32.600 -0.016 0.000 1.568 1 M HN 1.130 nan 8.290 nan 0.000 0.456 2 G N 1.094 109.883 108.800 -0.019 0.000 2.511 2 G HA2 0.576 4.535 3.960 -0.000 0.000 0.316 2 G HA3 0.576 4.535 3.960 -0.000 0.000 0.316 2 G C 0.587 175.476 174.900 -0.019 0.000 1.210 2 G CA -0.579 44.511 45.100 -0.016 0.000 0.969 2 G HN 0.940 nan 8.290 nan 0.000 0.492 3 R N -1.293 119.199 120.500 -0.014 0.000 2.237 3 R HA 0.003 4.343 4.340 -0.000 0.000 0.219 3 R C 0.701 176.979 176.300 -0.036 0.000 1.080 3 R CA 0.514 56.603 56.100 -0.018 0.000 0.995 3 R CB 0.033 30.333 30.300 -0.000 0.000 0.875 3 R HN 0.212 nan 8.270 nan 0.000 0.462 4 V N 0.708 120.600 119.914 -0.037 0.000 2.909 4 V HA 0.052 4.172 4.120 -0.000 0.000 0.362 4 V C -0.419 175.646 176.094 -0.049 0.000 1.356 4 V CA -0.436 61.835 62.300 -0.049 0.000 1.195 4 V CB 0.611 32.406 31.823 -0.048 0.000 1.256 4 V HN 0.087 nan 8.190 nan 0.000 0.567 5 Q N 1.889 121.662 119.800 -0.045 0.000 2.339 5 Q HA -0.025 4.315 4.340 -0.000 0.000 0.308 5 Q C 0.726 176.693 176.000 -0.056 0.000 1.097 5 Q CA 1.207 56.982 55.803 -0.047 0.000 1.007 5 Q CB -0.266 28.448 28.738 -0.040 0.000 1.051 5 Q HN 0.513 nan 8.270 nan 0.000 0.381 6 D N 1.561 121.921 120.400 -0.066 0.000 2.911 6 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 6 D C -0.778 175.472 176.300 -0.084 0.000 1.041 6 D CA 1.066 55.018 54.000 -0.080 0.000 1.013 6 D CB -0.589 40.170 40.800 -0.068 0.000 1.093 6 D HN 0.597 nan 8.370 nan 0.000 0.431 7 K N 0.126 120.482 120.400 -0.074 0.000 2.202 7 K HA 0.439 4.759 4.320 -0.000 0.000 0.264 7 K C 0.186 176.743 176.600 -0.072 0.000 1.010 7 K CA -0.330 55.916 56.287 -0.067 0.000 0.940 7 K CB 1.459 33.923 32.500 -0.061 0.000 0.983 7 K HN -0.174 nan 8.250 nan 0.000 0.475 8 V N 3.007 122.890 119.914 -0.052 0.000 2.370 8 V HA 0.242 4.362 4.120 -0.000 0.000 0.283 8 V C -0.481 175.604 176.094 -0.016 0.000 1.023 8 V CA -0.785 61.505 62.300 -0.017 0.000 0.857 8 V CB 1.550 33.391 31.823 0.031 0.000 0.985 8 V HN 0.409 nan 8.190 nan 0.000 0.443 9 V N 6.074 125.984 119.914 -0.006 0.000 2.487 9 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 9 V C -0.404 175.652 176.094 -0.064 0.000 1.028 9 V CA -0.716 61.562 62.300 -0.037 0.000 0.860 9 V CB 1.780 33.584 31.823 -0.030 0.000 0.991 9 V HN 0.689 nan 8.190 nan 0.000 0.427 10 L N 6.718 127.865 121.223 -0.126 0.000 2.276 10 L HA 0.663 5.003 4.340 -0.000 0.000 0.286 10 L C -0.445 176.325 176.870 -0.167 0.000 1.061 10 L CA 0.329 55.032 54.840 -0.228 0.000 0.807 10 L CB 1.375 43.240 42.059 -0.323 0.000 1.177 10 L HN 0.468 nan 8.230 nan 0.000 0.429 11 V N 4.241 124.063 119.914 -0.154 0.000 2.376 11 V HA 0.399 4.519 4.120 -0.000 0.000 0.287 11 V C 0.244 176.311 176.094 -0.045 0.000 1.015 11 V CA -0.394 61.871 62.300 -0.059 0.000 0.834 11 V CB 1.401 33.230 31.823 0.010 0.000 1.001 11 V HN 0.900 nan 8.190 nan 0.000 0.428 12 T N 0.729 115.270 114.554 -0.022 0.000 2.910 12 T HA 0.531 4.881 4.350 -0.000 0.000 0.293 12 T C 1.099 175.827 174.700 0.045 0.000 1.015 12 T CA 0.398 62.525 62.100 0.045 0.000 1.094 12 T CB 1.377 70.271 68.868 0.043 0.000 0.968 12 T HN 1.909 nan 8.240 nan 0.000 0.521 13 G N 1.323 110.156 108.800 0.056 0.000 2.273 13 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.280 13 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.280 13 G C 0.800 175.709 174.900 0.015 0.000 1.047 13 G CA 0.051 45.167 45.100 0.027 0.000 0.869 13 G HN 1.471 nan 8.290 nan 0.000 0.502 14 G N -0.903 107.917 108.800 0.034 0.000 3.026 14 G HA2 0.445 4.405 3.960 -0.000 0.000 0.208 14 G HA3 0.445 4.405 3.960 -0.000 0.000 0.208 14 G C 1.520 176.424 174.900 0.007 0.000 1.169 14 G CA 1.467 46.578 45.100 0.018 0.000 0.788 14 G HN 1.342 nan 8.290 nan 0.000 0.533 15 A N 0.544 123.368 122.820 0.007 0.000 1.970 15 A HA 0.330 4.650 4.320 -0.000 0.000 0.216 15 A C 1.617 179.193 177.584 -0.014 0.000 1.170 15 A CA 1.129 53.166 52.037 0.001 0.000 0.645 15 A CB -0.005 18.996 19.000 0.001 0.000 0.816 15 A HN 0.522 nan 8.150 nan 0.000 0.447 16 R N -4.208 116.277 120.500 -0.026 0.000 2.844 16 R HA 0.530 4.870 4.340 -0.000 0.000 0.264 16 R C 0.661 176.919 176.300 -0.069 0.000 1.077 16 R CA -0.164 55.911 56.100 -0.040 0.000 0.953 16 R CB -0.339 29.945 30.300 -0.027 0.000 1.272 16 R HN 1.169 nan 8.270 nan 0.000 0.447 17 G N 0.787 109.538 108.800 -0.082 0.000 2.566 17 G HA2 -0.401 3.558 3.960 -0.000 0.000 0.280 17 G HA3 -0.401 3.558 3.960 -0.000 0.000 0.280 17 G C 0.556 175.351 174.900 -0.175 0.000 1.225 17 G CA 0.723 45.756 45.100 -0.110 0.000 0.966 17 G HN 0.723 nan 8.290 nan 0.000 0.560 18 Q N 0.294 119.966 119.800 -0.214 0.000 2.084 18 Q HA 0.002 4.342 4.340 -0.000 0.000 0.202 18 Q C 2.972 178.530 176.000 -0.736 0.000 0.978 18 Q CA 1.891 57.436 55.803 -0.431 0.000 0.844 18 Q CB -0.516 28.059 28.738 -0.273 0.000 0.898 18 Q HN 0.856 nan 8.270 nan 0.000 0.426 19 G N 1.162 109.742 108.800 -0.366 0.000 2.421 19 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.216 19 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.216 19 G C 1.382 176.184 174.900 -0.163 0.000 1.171 19 G CA 0.773 45.743 45.100 -0.217 0.000 0.775 19 G HN 0.198 nan 8.290 nan 0.000 0.543 20 R N 0.291 120.712 120.500 -0.132 0.000 2.073 20 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 20 R C 2.740 178.987 176.300 -0.088 0.000 1.134 20 R CA 1.792 57.846 56.100 -0.076 0.000 0.952 20 R CB -0.649 29.617 30.300 -0.057 0.000 0.850 20 R HN 0.357 nan 8.270 nan 0.000 0.433 21 S N -0.061 115.546 115.700 -0.156 0.000 2.372 21 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 21 S C 1.861 176.438 174.600 -0.038 0.000 1.044 21 S CA 1.621 59.748 58.200 -0.121 0.000 1.050 21 S CB -0.373 62.731 63.200 -0.161 0.000 0.901 21 S HN 0.529 nan 8.310 nan 0.000 0.447 22 H N 1.330 120.387 119.070 -0.021 0.000 2.321 22 H HA 0.080 4.636 4.556 -0.000 0.000 0.300 22 H C 2.598 177.914 175.328 -0.019 0.000 1.087 22 H CA 1.337 57.370 56.048 -0.025 0.000 1.319 22 H CB -1.349 28.393 29.762 -0.034 0.000 1.379 22 H HN 0.536 nan 8.280 nan 0.000 0.501 23 A N 0.977 123.852 122.820 0.091 0.000 1.873 23 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 23 A C 2.896 180.502 177.584 0.037 0.000 1.193 23 A CA 2.214 54.283 52.037 0.053 0.000 0.629 23 A CB -1.034 17.987 19.000 0.034 0.000 0.826 23 A HN 0.228 nan 8.150 nan 0.000 0.447 24 V N 0.320 120.249 119.914 0.025 0.000 2.261 24 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 24 V C 2.596 178.703 176.094 0.022 0.000 1.047 24 V CA 2.557 64.868 62.300 0.018 0.000 1.015 24 V CB -0.708 31.119 31.823 0.007 0.000 0.642 24 V HN 0.683 nan 8.190 nan 0.000 0.446 25 K N 0.462 120.882 120.400 0.033 0.000 2.063 25 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 25 K C 1.874 178.488 176.600 0.022 0.000 1.048 25 K CA 1.802 58.109 56.287 0.033 0.000 0.928 25 K CB -0.594 31.937 32.500 0.052 0.000 0.713 25 K HN 0.440 nan 8.250 nan 0.000 0.442 26 L N -0.272 120.965 121.223 0.024 0.000 2.156 26 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 26 L C 2.458 179.326 176.870 -0.003 0.000 1.095 26 L CA 0.957 55.800 54.840 0.005 0.000 0.770 26 L CB -0.591 41.470 42.059 0.002 0.000 0.914 26 L HN 0.283 nan 8.230 nan 0.000 0.439 27 A N 0.169 122.991 122.820 0.004 0.000 1.873 27 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 27 A C 2.142 179.721 177.584 -0.007 0.000 1.186 27 A CA 1.523 53.557 52.037 -0.004 0.000 0.616 27 A CB -0.477 18.526 19.000 0.005 0.000 0.823 27 A HN 0.389 nan 8.150 nan 0.000 0.442 28 E N -0.435 119.765 120.200 0.000 0.000 2.219 28 E HA -0.177 4.172 4.350 -0.000 0.000 0.198 28 E C 1.069 177.667 176.600 -0.004 0.000 0.998 28 E CA 1.140 57.540 56.400 -0.000 0.000 0.818 28 E CB 0.017 29.721 29.700 0.006 0.000 0.741 28 E HN 0.477 nan 8.360 nan 0.000 0.477 29 E N -1.182 119.015 120.200 -0.005 0.000 2.476 29 E HA 0.090 4.439 4.350 -0.000 0.000 0.196 29 E C 0.895 177.483 176.600 -0.020 0.000 1.029 29 E CA 0.454 56.848 56.400 -0.009 0.000 0.896 29 E CB 1.248 30.945 29.700 -0.006 0.000 1.012 29 E HN 0.355 nan 8.360 nan 0.000 0.475 30 G N 0.649 109.434 108.800 -0.025 0.000 2.192 30 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.193 30 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.193 30 G C 0.493 175.363 174.900 -0.051 0.000 0.999 30 G CA -0.061 45.017 45.100 -0.037 0.000 0.659 30 G HN 0.444 nan 8.290 nan 0.000 0.503 31 A N 0.397 123.189 122.820 -0.047 0.000 2.340 31 A HA 0.605 4.925 4.320 -0.000 0.000 0.268 31 A C -0.171 177.373 177.584 -0.066 0.000 1.100 31 A CA -0.086 51.916 52.037 -0.058 0.000 0.803 31 A CB 0.475 19.449 19.000 -0.043 0.000 1.043 31 A HN 0.184 nan 8.150 nan 0.000 0.488 32 D N 1.411 121.745 120.400 -0.110 0.000 2.210 32 D HA 0.445 5.085 4.640 -0.000 0.000 0.249 32 D C -0.190 176.117 176.300 0.012 0.000 1.078 32 D CA 0.194 54.109 54.000 -0.141 0.000 0.875 32 D CB 1.229 41.758 40.800 -0.452 0.000 1.175 32 D HN 0.243 nan 8.370 nan 0.000 0.440 33 I N 2.213 122.864 120.570 0.134 0.000 2.404 33 I HA 0.375 4.544 4.170 -0.000 0.000 0.293 33 I C 0.318 176.598 176.117 0.271 0.000 0.992 33 I CA -0.717 60.679 61.300 0.160 0.000 1.149 33 I CB 1.255 39.308 38.000 0.088 0.000 1.315 33 I HN 0.173 nan 8.210 nan 0.000 0.446 34 I N 6.341 126.992 120.570 0.136 0.000 2.312 34 I HA 0.300 4.469 4.170 -0.000 0.000 0.290 34 I C -0.644 175.449 176.117 -0.039 0.000 1.008 34 I CA -0.532 60.786 61.300 0.029 0.000 1.226 34 I CB 1.089 38.962 38.000 -0.212 0.000 1.371 34 I HN 0.247 nan 8.210 nan 0.000 0.468 35 L N 7.380 128.669 121.223 0.111 0.000 2.313 35 L HA 0.522 4.862 4.340 -0.000 0.000 0.283 35 L C -0.766 176.344 176.870 0.401 0.000 1.013 35 L CA -0.117 54.804 54.840 0.136 0.000 0.816 35 L CB 0.919 43.046 42.059 0.113 0.000 1.236 35 L HN 0.265 nan 8.230 nan 0.000 0.419 36 F N 1.827 121.785 119.950 0.013 0.000 2.507 36 F HA 0.591 5.118 4.527 -0.000 0.000 0.325 36 F C -0.011 175.777 175.800 -0.020 0.000 1.116 36 F CA -1.276 56.723 58.000 -0.002 0.000 0.930 36 F CB 1.861 40.857 39.000 -0.007 0.000 1.146 36 F HN 0.429 nan 8.300 nan 0.000 0.447 37 D N 2.845 123.310 120.400 0.108 0.000 2.837 37 D HA 0.205 4.845 4.640 -0.000 0.000 0.220 37 D C 0.775 177.044 176.300 -0.052 0.000 1.236 37 D CA -0.354 53.660 54.000 0.023 0.000 0.838 37 D CB 2.660 43.468 40.800 0.015 0.000 1.647 37 D HN 0.573 nan 8.370 nan 0.000 0.486 38 I N 1.427 121.935 120.570 -0.104 0.000 2.208 38 I HA -0.233 3.936 4.170 -0.000 0.000 0.245 38 I C 1.057 177.050 176.117 -0.207 0.000 1.097 38 I CA 1.206 62.379 61.300 -0.213 0.000 1.363 38 I CB 0.101 37.897 38.000 -0.341 0.000 1.051 38 I HN 0.677 nan 8.210 nan 0.000 0.413 39 C N 0.695 119.912 119.300 -0.138 0.000 4.392 39 C HA -0.216 4.244 4.460 -0.000 0.000 0.280 39 C C 0.346 175.351 174.990 0.024 0.000 1.381 39 C CA 0.864 59.854 59.018 -0.046 0.000 1.871 39 C CB -3.182 24.550 27.740 -0.013 0.000 1.323 39 C HN 0.893 nan 8.230 nan 0.000 0.772 40 H N -2.017 117.038 119.070 -0.026 0.000 2.960 40 H HA 0.772 5.328 4.556 -0.000 0.000 0.338 40 H C -0.837 174.470 175.328 -0.036 0.000 1.261 40 H CA -0.832 55.199 56.048 -0.028 0.000 1.136 40 H CB 0.360 30.105 29.762 -0.029 0.000 1.875 40 H HN 0.015 nan 8.280 nan 0.000 0.550 41 D N 0.039 120.541 120.400 0.170 0.000 2.358 41 D HA 0.315 4.954 4.640 -0.000 0.000 0.244 41 D C -0.000 176.365 176.300 0.109 0.000 1.163 41 D CA 0.004 54.041 54.000 0.063 0.000 0.945 41 D CB 1.012 41.830 40.800 0.030 0.000 1.152 41 D HN 0.449 nan 8.370 nan 0.000 0.451 42 I N 1.048 121.610 120.570 -0.012 0.000 2.436 42 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 42 I C 1.489 177.587 176.117 -0.032 0.000 1.010 42 I CA -0.489 60.809 61.300 -0.003 0.000 1.098 42 I CB 2.230 40.204 38.000 -0.044 0.000 1.266 42 I HN 0.368 nan 8.210 nan 0.000 0.434 43 E N 2.611 122.808 120.200 -0.005 0.000 2.097 43 E HA -0.245 4.104 4.350 -0.000 0.000 0.196 43 E C 1.642 178.229 176.600 -0.023 0.000 1.000 43 E CA 2.240 58.634 56.400 -0.010 0.000 0.804 43 E CB 0.304 30.005 29.700 0.002 0.000 0.740 43 E HN 0.848 nan 8.360 nan 0.000 0.454 44 T N -1.601 112.937 114.554 -0.027 0.000 3.085 44 T HA -0.084 4.266 4.350 -0.000 0.000 0.263 44 T C 0.858 175.521 174.700 -0.062 0.000 1.127 44 T CA 0.390 62.470 62.100 -0.033 0.000 1.103 44 T CB -0.231 68.628 68.868 -0.014 0.000 0.921 44 T HN -0.064 nan 8.240 nan 0.000 0.510 45 N N 2.107 120.739 118.700 -0.113 0.000 2.602 45 N HA 0.140 4.880 4.740 -0.000 0.000 0.238 45 N C -0.256 175.090 175.510 -0.274 0.000 1.084 45 N CA -0.302 52.606 53.050 -0.237 0.000 0.952 45 N CB 0.335 38.607 38.487 -0.358 0.000 1.244 45 N HN 0.329 nan 8.380 nan 0.000 0.512 46 E N 3.001 123.131 120.200 -0.116 0.000 2.545 46 E HA 0.019 4.369 4.350 -0.000 0.000 0.271 46 E C -0.954 175.692 176.600 0.077 0.000 1.508 46 E CA -0.087 56.310 56.400 -0.005 0.000 1.774 46 E CB -0.389 29.359 29.700 0.081 0.000 1.460 46 E HN 0.630 nan 8.360 nan 0.000 0.449 47 Y N -2.580 117.718 120.300 -0.003 0.000 2.552 47 Y HA 0.533 5.083 4.550 -0.001 0.000 0.337 47 Y C -3.048 172.846 175.900 -0.011 0.000 1.094 47 Y CA -3.438 54.651 58.100 -0.017 0.000 1.028 47 Y CB 0.677 39.108 38.460 -0.048 0.000 1.321 47 Y HN -0.164 nan 8.280 nan 0.000 0.456 48 P HA 0.232 nan 4.420 nan 0.000 0.275 48 P C -0.398 176.964 177.300 0.103 0.000 1.227 48 P CA -0.038 63.104 63.100 0.070 0.000 0.781 48 P CB 1.673 33.417 31.700 0.074 0.000 0.906 49 L N 1.537 122.766 121.223 0.010 0.000 2.642 49 L HA 0.494 4.834 4.340 -0.000 0.000 0.229 49 L C 1.270 178.156 176.870 0.027 0.000 1.179 49 L CA -1.129 53.723 54.840 0.020 0.000 0.834 49 L CB -0.083 41.942 42.059 -0.055 0.000 1.515 49 L HN 0.378 nan 8.230 nan 0.000 0.512 50 A N -0.051 122.776 122.820 0.011 0.000 2.448 50 A HA 0.387 4.707 4.320 -0.000 0.000 0.239 50 A C 0.195 177.781 177.584 0.003 0.000 1.080 50 A CA 0.113 52.154 52.037 0.006 0.000 0.779 50 A CB -0.009 18.990 19.000 -0.003 0.000 1.026 50 A HN 0.736 nan 8.150 nan 0.000 0.499 51 T N -1.424 113.135 114.554 0.008 0.000 2.923 51 T HA 0.463 4.813 4.350 -0.000 0.000 0.281 51 T C 1.149 175.852 174.700 0.004 0.000 0.995 51 T CA 0.089 62.196 62.100 0.011 0.000 0.985 51 T CB 1.145 70.020 68.868 0.012 0.000 1.114 51 T HN 0.433 nan 8.240 nan 0.000 0.548 52 S N 0.232 115.935 115.700 0.005 0.000 2.368 52 S HA -0.035 4.434 4.470 -0.000 0.000 0.224 52 S C 2.815 177.411 174.600 -0.007 0.000 1.029 52 S CA 1.362 59.559 58.200 -0.004 0.000 0.988 52 S CB -0.830 62.367 63.200 -0.005 0.000 0.838 52 S HN 0.860 nan 8.310 nan 0.000 0.462 53 R N 1.951 122.449 120.500 -0.004 0.000 2.081 53 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 53 R C 1.786 178.083 176.300 -0.004 0.000 1.131 53 R CA 1.943 58.040 56.100 -0.005 0.000 0.960 53 R CB -1.782 28.516 30.300 -0.002 0.000 0.856 53 R HN 0.386 nan 8.270 nan 0.000 0.436 54 D N 0.423 120.822 120.400 -0.002 0.000 2.133 54 D HA -0.161 4.478 4.640 -0.000 0.000 0.192 54 D C 1.956 178.254 176.300 -0.003 0.000 1.001 54 D CA 1.775 55.773 54.000 -0.003 0.000 0.844 54 D CB -0.273 40.526 40.800 -0.001 0.000 0.944 54 D HN 0.328 nan 8.370 nan 0.000 0.447 55 L N 1.192 122.413 121.223 -0.003 0.000 2.027 55 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 55 L C 2.516 179.385 176.870 -0.002 0.000 1.074 55 L CA 2.646 57.486 54.840 0.000 0.000 0.745 55 L CB -1.054 41.003 42.059 -0.002 0.000 0.898 55 L HN 0.092 nan 8.230 nan 0.000 0.433 56 E N -0.273 119.922 120.200 -0.009 0.000 2.070 56 E HA -0.336 4.013 4.350 -0.000 0.000 0.197 56 E C 2.050 178.648 176.600 -0.004 0.000 1.004 56 E CA 1.975 58.368 56.400 -0.012 0.000 0.805 56 E CB -1.050 28.641 29.700 -0.015 0.000 0.744 56 E HN 0.770 nan 8.360 nan 0.000 0.451 57 E N -0.583 119.615 120.200 -0.003 0.000 2.150 57 E HA 0.082 4.432 4.350 -0.000 0.000 0.193 57 E C 2.422 179.023 176.600 0.001 0.000 0.985 57 E CA 0.681 57.081 56.400 -0.002 0.000 0.814 57 E CB -0.123 29.576 29.700 -0.003 0.000 0.752 57 E HN 0.560 nan 8.360 nan 0.000 0.466 58 A N 0.890 123.711 122.820 0.002 0.000 1.902 58 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 58 A C 2.387 179.980 177.584 0.016 0.000 1.181 58 A CA 1.627 53.667 52.037 0.006 0.000 0.623 58 A CB -1.057 17.947 19.000 0.006 0.000 0.818 58 A HN 0.374 nan 8.150 nan 0.000 0.443 59 G N -0.259 108.552 108.800 0.018 0.000 2.418 59 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.217 59 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.217 59 G C 1.560 176.474 174.900 0.023 0.000 1.158 59 G CA 1.065 46.181 45.100 0.027 0.000 0.771 59 G HN 0.431 nan 8.290 nan 0.000 0.545 60 L N -0.267 120.964 121.223 0.012 0.000 2.072 60 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 60 L C 2.748 179.623 176.870 0.010 0.000 1.079 60 L CA 1.162 56.008 54.840 0.010 0.000 0.752 60 L CB -0.313 41.749 42.059 0.004 0.000 0.906 60 L HN 0.270 nan 8.230 nan 0.000 0.436 61 E N -0.327 119.877 120.200 0.008 0.000 2.160 61 E HA -0.204 4.145 4.350 -0.000 0.000 0.195 61 E C 2.189 178.794 176.600 0.009 0.000 0.991 61 E CA 1.117 57.521 56.400 0.006 0.000 0.810 61 E CB 0.177 29.878 29.700 0.002 0.000 0.742 61 E HN 0.242 nan 8.360 nan 0.000 0.466 62 V N 0.977 120.901 119.914 0.016 0.000 2.270 62 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 62 V C 1.913 178.017 176.094 0.017 0.000 1.043 62 V CA 2.087 64.399 62.300 0.021 0.000 1.014 62 V CB -0.407 31.438 31.823 0.037 0.000 0.645 62 V HN 0.279 nan 8.190 nan 0.000 0.447 63 E N -0.105 120.107 120.200 0.020 0.000 2.160 63 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 63 E C 2.185 178.790 176.600 0.008 0.000 0.991 63 E CA 1.082 57.492 56.400 0.015 0.000 0.810 63 E CB -0.184 29.528 29.700 0.020 0.000 0.742 63 E HN 0.548 nan 8.360 nan 0.000 0.466 64 K N 0.166 120.570 120.400 0.007 0.000 2.211 64 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 64 K C 2.330 178.931 176.600 0.002 0.000 1.047 64 K CA 1.611 57.900 56.287 0.004 0.000 0.935 64 K CB -0.200 32.302 32.500 0.004 0.000 0.728 64 K HN 0.242 nan 8.250 nan 0.000 0.452 65 T N -3.004 111.552 114.554 0.002 0.000 3.035 65 T HA 0.049 4.398 4.350 -0.000 0.000 0.268 65 T C 1.407 176.104 174.700 -0.005 0.000 1.109 65 T CA 0.936 63.036 62.100 -0.001 0.000 1.119 65 T CB 0.167 69.034 68.868 -0.000 0.000 0.900 65 T HN 0.361 nan 8.240 nan 0.000 0.503 66 G N 0.928 109.725 108.800 -0.006 0.000 2.184 66 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.206 66 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.206 66 G C 0.080 174.969 174.900 -0.018 0.000 0.995 66 G CA -0.383 44.711 45.100 -0.011 0.000 0.651 66 G HN 0.608 nan 8.290 nan 0.000 0.511 67 R N 0.257 120.746 120.500 -0.017 0.000 2.758 67 R HA 0.810 5.149 4.340 -0.000 0.000 0.265 67 R C 0.329 176.617 176.300 -0.019 0.000 1.016 67 R CA 0.038 56.118 56.100 -0.032 0.000 1.040 67 R CB 0.495 30.774 30.300 -0.034 0.000 1.152 67 R HN 0.580 nan 8.270 nan 0.000 0.503 68 K N 0.354 120.722 120.400 -0.053 0.000 2.143 68 K HA 0.729 5.049 4.320 -0.000 0.000 0.272 68 K C -0.449 176.227 176.600 0.127 0.000 1.001 68 K CA -0.260 56.026 56.287 -0.003 0.000 0.915 68 K CB 1.264 33.686 32.500 -0.129 0.000 1.047 68 K HN 0.758 nan 8.250 nan 0.000 0.458 69 A N 1.156 124.128 122.820 0.252 0.000 2.386 69 A HA 0.721 5.040 4.320 -0.000 0.000 0.311 69 A C -1.663 176.139 177.584 0.363 0.000 1.068 69 A CA -0.611 51.603 52.037 0.295 0.000 0.743 69 A CB 1.046 20.132 19.000 0.144 0.000 1.258 69 A HN 1.099 nan 8.150 nan 0.000 0.429 70 Y N 1.812 122.202 120.300 0.150 0.000 2.338 70 Y HA 0.568 5.118 4.550 -0.000 0.000 0.333 70 Y C 0.167 176.078 175.900 0.018 0.000 0.968 70 Y CA -0.154 57.920 58.100 -0.043 0.000 1.123 70 Y CB 1.858 40.055 38.460 -0.438 0.000 1.165 70 Y HN 0.824 nan 8.280 nan 0.000 0.452 71 T N 2.591 116.986 114.554 -0.266 0.000 2.856 71 T HA 0.952 5.301 4.350 -0.000 0.000 0.283 71 T C -0.797 173.786 174.700 -0.196 0.000 1.008 71 T CA -0.596 61.450 62.100 -0.090 0.000 0.997 71 T CB 1.688 70.517 68.868 -0.065 0.000 0.992 71 T HN 1.040 nan 8.240 nan 0.000 0.454 72 A N 2.161 124.967 122.820 -0.024 0.000 2.540 72 A HA 0.599 4.919 4.320 -0.000 0.000 0.297 72 A C -0.694 176.775 177.584 -0.191 0.000 1.056 72 A CA -0.969 50.976 52.037 -0.154 0.000 0.700 72 A CB 1.118 19.996 19.000 -0.204 0.000 1.280 72 A HN 0.864 nan 8.150 nan 0.000 0.398 73 E N 1.066 121.168 120.200 -0.164 0.000 2.166 73 E HA 0.436 4.786 4.350 -0.000 0.000 0.279 73 E C -0.918 175.558 176.600 -0.207 0.000 1.095 73 E CA -0.056 56.262 56.400 -0.136 0.000 0.888 73 E CB 1.169 30.826 29.700 -0.071 0.000 1.041 73 E HN 0.346 nan 8.360 nan 0.000 0.414 74 V N 3.182 122.954 119.914 -0.238 0.000 2.733 74 V HA 0.099 4.219 4.120 -0.000 0.000 0.306 74 V C -0.596 175.410 176.094 -0.146 0.000 1.084 74 V CA -0.999 61.136 62.300 -0.276 0.000 0.905 74 V CB 2.214 33.666 31.823 -0.618 0.000 1.010 74 V HN 0.613 nan 8.190 nan 0.000 0.424 75 D N 3.101 123.438 120.400 -0.105 0.000 2.347 75 D HA 0.207 4.847 4.640 -0.000 0.000 0.235 75 D C 1.180 177.448 176.300 -0.052 0.000 1.149 75 D CA -0.236 53.716 54.000 -0.080 0.000 0.850 75 D CB 2.076 42.849 40.800 -0.046 0.000 1.061 75 D HN 0.450 nan 8.370 nan 0.000 0.487 76 V N 3.104 122.996 119.914 -0.038 0.000 2.828 76 V HA -0.194 3.925 4.120 -0.000 0.000 0.260 76 V C 1.855 177.918 176.094 -0.053 0.000 1.101 76 V CA 1.204 63.488 62.300 -0.027 0.000 1.123 76 V CB -0.753 31.051 31.823 -0.031 0.000 0.704 76 V HN 0.428 nan 8.190 nan 0.000 0.493 77 R N 0.780 121.249 120.500 -0.051 0.000 2.280 77 R HA 0.062 4.401 4.340 -0.000 0.000 0.207 77 R C 0.636 176.917 176.300 -0.031 0.000 1.043 77 R CA 0.880 56.952 56.100 -0.046 0.000 1.006 77 R CB -0.165 30.118 30.300 -0.029 0.000 0.885 77 R HN 0.549 nan 8.270 nan 0.000 0.467 78 D N 0.604 120.988 120.400 -0.026 0.000 2.473 78 D HA 0.074 4.714 4.640 -0.000 0.000 0.226 78 D C 0.585 176.876 176.300 -0.015 0.000 1.089 78 D CA -0.256 53.733 54.000 -0.018 0.000 0.883 78 D CB 0.696 41.485 40.800 -0.018 0.000 1.029 78 D HN -0.096 nan 8.370 nan 0.000 0.517 79 R N 2.772 123.266 120.500 -0.010 0.000 2.096 79 R HA -0.126 4.213 4.340 -0.000 0.000 0.235 79 R C 1.754 178.065 176.300 0.018 0.000 1.127 79 R CA 1.443 57.546 56.100 0.004 0.000 0.968 79 R CB 0.098 30.401 30.300 0.004 0.000 0.861 79 R HN 0.453 nan 8.270 nan 0.000 0.440 80 A N 0.755 123.581 122.820 0.010 0.000 1.908 80 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 80 A C 2.330 179.917 177.584 0.005 0.000 1.181 80 A CA 1.856 53.900 52.037 0.012 0.000 0.627 80 A CB -0.768 18.235 19.000 0.006 0.000 0.818 80 A HN 0.527 nan 8.150 nan 0.000 0.445 81 A N -0.604 122.207 122.820 -0.015 0.000 1.873 81 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 81 A C 2.231 179.782 177.584 -0.055 0.000 1.186 81 A CA 1.739 53.747 52.037 -0.049 0.000 0.616 81 A CB -1.039 17.917 19.000 -0.074 0.000 0.823 81 A HN 0.425 nan 8.150 nan 0.000 0.442 82 V N -0.158 119.751 119.914 -0.008 0.000 2.282 82 V HA -0.273 3.846 4.120 -0.000 0.000 0.249 82 V C 2.815 178.998 176.094 0.150 0.000 1.057 82 V CA 2.499 64.861 62.300 0.102 0.000 1.032 82 V CB -0.981 30.915 31.823 0.121 0.000 0.645 82 V HN 0.557 nan 8.190 nan 0.000 0.447 83 S N -1.003 114.758 115.700 0.101 0.000 2.345 83 S HA -0.193 4.276 4.470 -0.000 0.000 0.220 83 S C 2.138 176.798 174.600 0.101 0.000 1.031 83 S CA 1.693 59.965 58.200 0.120 0.000 0.996 83 S CB -0.369 62.886 63.200 0.091 0.000 0.882 83 S HN 0.522 nan 8.310 nan 0.000 0.445 84 R N 1.091 121.624 120.500 0.055 0.000 2.094 84 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 84 R C 1.880 178.200 176.300 0.033 0.000 1.137 84 R CA 1.572 57.693 56.100 0.035 0.000 0.943 84 R CB -0.215 30.091 30.300 0.009 0.000 0.850 84 R HN 0.244 nan 8.270 nan 0.000 0.433 85 E N 0.593 120.803 120.200 0.018 0.000 2.152 85 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 85 E C 1.878 178.580 176.600 0.171 0.000 0.983 85 E CA 0.574 56.998 56.400 0.040 0.000 0.818 85 E CB -0.225 29.354 29.700 -0.202 0.000 0.758 85 E HN 0.253 nan 8.360 nan 0.000 0.467 86 L N 0.712 122.065 121.223 0.217 0.000 2.109 86 L HA 0.003 4.342 4.340 -0.000 0.000 0.207 86 L C 2.100 178.857 176.870 -0.188 0.000 1.086 86 L CA 1.773 56.640 54.840 0.045 0.000 0.760 86 L CB -0.679 41.396 42.059 0.027 0.000 0.910 86 L HN 0.020 nan 8.230 nan 0.000 0.437 87 A N -0.473 122.314 122.820 -0.055 0.000 1.933 87 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 87 A C 2.073 179.591 177.584 -0.110 0.000 1.175 87 A CA 1.660 53.675 52.037 -0.037 0.000 0.628 87 A CB -0.725 18.343 19.000 0.114 0.000 0.814 87 A HN 0.576 nan 8.150 nan 0.000 0.444 88 N N 0.677 119.315 118.700 -0.103 0.000 2.069 88 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 88 N C 1.914 177.184 175.510 -0.401 0.000 1.031 88 N CA 1.785 54.749 53.050 -0.142 0.000 0.852 88 N CB -0.639 37.840 38.487 -0.013 0.000 1.018 88 N HN 0.467 nan 8.380 nan 0.000 0.423 89 A N 0.635 123.049 122.820 -0.676 0.000 1.933 89 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 89 A C 2.556 179.729 177.584 -0.685 0.000 1.175 89 A CA 1.241 52.596 52.037 -1.137 0.000 0.628 89 A CB -0.658 17.697 19.000 -1.075 0.000 0.814 89 A HN 0.121 nan 8.150 nan 0.000 0.444 90 V N -0.264 119.363 119.914 -0.479 0.000 2.323 90 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 90 V C 3.050 179.046 176.094 -0.165 0.000 1.041 90 V CA 1.739 63.837 62.300 -0.337 0.000 1.025 90 V CB -1.180 30.313 31.823 -0.551 0.000 0.656 90 V HN 0.593 nan 8.190 nan 0.000 0.451 91 A N 0.363 123.099 122.820 -0.140 0.000 1.986 91 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 91 A C 2.220 179.785 177.584 -0.032 0.000 1.171 91 A CA 2.292 54.297 52.037 -0.052 0.000 0.640 91 A CB -0.433 18.547 19.000 -0.033 0.000 0.811 91 A HN 0.764 nan 8.150 nan 0.000 0.451 92 E N -2.215 117.936 120.200 -0.082 0.000 2.190 92 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 92 E C 1.340 178.067 176.600 0.212 0.000 0.978 92 E CA 0.723 57.127 56.400 0.008 0.000 0.839 92 E CB -0.215 29.448 29.700 -0.062 0.000 0.787 92 E HN 0.418 nan 8.360 nan 0.000 0.473 93 F N -0.008 119.876 119.950 -0.111 0.000 2.619 93 F HA 0.392 4.919 4.527 -0.001 0.000 0.293 93 F C 1.919 177.673 175.800 -0.076 0.000 1.119 93 F CA 0.744 58.691 58.000 -0.089 0.000 1.445 93 F CB 0.559 39.486 39.000 -0.121 0.000 1.119 93 F HN 0.313 nan 8.300 nan 0.000 0.573 94 G N 0.926 109.788 108.800 0.103 0.000 2.195 94 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 94 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 94 G C 0.336 175.253 174.900 0.028 0.000 0.984 94 G CA 0.476 45.603 45.100 0.045 0.000 0.633 94 G HN 0.542 nan 8.290 nan 0.000 0.525 95 K N -1.864 118.549 120.400 0.021 0.000 2.658 95 K HA 0.787 5.106 4.320 -0.000 0.000 0.293 95 K C -2.003 174.586 176.600 -0.019 0.000 1.026 95 K CA -1.255 55.038 56.287 0.010 0.000 0.871 95 K CB 1.406 33.911 32.500 0.007 0.000 1.524 95 K HN 0.828 nan 8.250 nan 0.000 0.400 96 L N 1.296 122.510 121.223 -0.015 0.000 2.470 96 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 96 L C -0.965 175.898 176.870 -0.013 0.000 0.964 96 L CA 0.053 54.872 54.840 -0.036 0.000 0.839 96 L CB 2.035 44.044 42.059 -0.084 0.000 1.276 96 L HN 0.862 nan 8.230 nan 0.000 0.403 97 D N 2.880 123.262 120.400 -0.029 0.000 2.514 97 D HA 0.227 4.866 4.640 -0.000 0.000 0.249 97 D C -0.326 175.949 176.300 -0.041 0.000 1.036 97 D CA 0.802 54.782 54.000 -0.033 0.000 0.911 97 D CB 1.313 42.088 40.800 -0.043 0.000 1.145 97 D HN 0.267 nan 8.370 nan 0.000 0.495 98 V N 1.494 121.379 119.914 -0.049 0.000 2.841 98 V HA 0.409 4.529 4.120 -0.000 0.000 0.310 98 V C -0.385 175.671 176.094 -0.063 0.000 1.090 98 V CA -0.862 61.404 62.300 -0.057 0.000 0.930 98 V CB 2.979 34.763 31.823 -0.065 0.000 1.014 98 V HN -0.233 nan 8.190 nan 0.000 0.425 99 V N 4.014 123.892 119.914 -0.060 0.000 2.407 99 V HA 0.442 4.562 4.120 -0.000 0.000 0.291 99 V C -0.439 175.616 176.094 -0.065 0.000 1.018 99 V CA -0.533 61.728 62.300 -0.065 0.000 0.842 99 V CB 1.986 33.784 31.823 -0.042 0.000 0.996 99 V HN 0.633 nan 8.190 nan 0.000 0.426 100 V N 4.573 124.445 119.914 -0.068 0.000 2.257 100 V HA 0.486 4.606 4.120 -0.000 0.000 0.269 100 V C 0.724 176.797 176.094 -0.036 0.000 1.040 100 V CA -0.485 61.782 62.300 -0.055 0.000 0.813 100 V CB 1.302 33.103 31.823 -0.038 0.000 1.065 100 V HN 0.929 nan 8.190 nan 0.000 0.457 101 A N 3.580 126.376 122.820 -0.041 0.000 2.922 101 A HA 0.307 4.627 4.320 -0.000 0.000 0.298 101 A C 0.976 178.546 177.584 -0.024 0.000 1.588 101 A CA 0.001 52.014 52.037 -0.040 0.000 1.288 101 A CB -0.585 18.381 19.000 -0.058 0.000 1.130 101 A HN 0.881 nan 8.150 nan 0.000 0.557 102 N N 2.005 120.708 118.700 0.006 0.000 2.348 102 N HA 0.199 4.939 4.740 -0.000 0.000 0.183 102 N C 0.827 176.352 175.510 0.025 0.000 1.094 102 N CA 0.607 53.679 53.050 0.036 0.000 0.885 102 N CB 0.066 38.615 38.487 0.105 0.000 1.065 102 N HN 0.565 nan 8.380 nan 0.000 0.472 103 A N 0.027 122.854 122.820 0.013 0.000 2.603 103 A HA 0.456 4.775 4.320 -0.000 0.000 0.235 103 A C 0.588 178.177 177.584 0.009 0.000 1.035 103 A CA 0.841 52.883 52.037 0.009 0.000 0.755 103 A CB -0.599 18.401 19.000 0.000 0.000 0.954 103 A HN 0.484 nan 8.150 nan 0.000 0.511 104 G N 0.756 109.577 108.800 0.034 0.000 2.655 104 G HA2 0.577 4.536 3.960 -0.000 0.000 0.296 104 G HA3 0.577 4.536 3.960 -0.000 0.000 0.296 104 G C -0.832 174.135 174.900 0.111 0.000 1.485 104 G CA -0.129 45.017 45.100 0.077 0.000 0.869 104 G HN 1.538 nan 8.290 nan 0.000 0.540 105 I N -2.194 118.459 120.570 0.138 0.000 3.002 105 I HA 0.850 5.020 4.170 -0.000 0.000 0.310 105 I C -0.674 175.575 176.117 0.220 0.000 1.087 105 I CA -1.272 60.109 61.300 0.136 0.000 1.017 105 I CB 2.556 40.560 38.000 0.007 0.000 1.226 105 I HN 0.575 nan 8.210 nan 0.000 0.443 106 C N 4.638 124.035 119.300 0.163 0.000 3.418 106 C HA 0.481 4.941 4.460 -0.000 0.000 0.238 106 C C -2.458 172.574 174.990 0.070 0.000 1.205 106 C CA -1.172 57.844 59.018 -0.004 0.000 1.376 106 C CB 0.219 27.793 27.740 -0.277 0.000 1.826 106 C HN 0.664 nan 8.230 nan 0.000 0.513 107 P HA 0.159 nan 4.420 nan 0.000 0.226 107 P C 0.012 177.336 177.300 0.040 0.000 1.783 107 P CA 0.320 63.432 63.100 0.020 0.000 0.980 107 P CB -0.183 31.519 31.700 0.003 0.000 1.967 108 L N 0.778 122.034 121.223 0.054 0.000 2.473 108 L HA 0.580 4.919 4.340 -0.000 0.000 0.268 108 L C 1.115 178.027 176.870 0.069 0.000 1.215 108 L CA 0.525 55.398 54.840 0.055 0.000 0.823 108 L CB -0.020 42.068 42.059 0.050 0.000 1.099 108 L HN 0.358 nan 8.230 nan 0.000 0.483 109 G N 0.301 109.145 108.800 0.073 0.000 2.621 109 G HA2 0.238 4.197 3.960 -0.000 0.000 0.355 109 G HA3 0.238 4.197 3.960 -0.000 0.000 0.355 109 G C -0.012 174.936 174.900 0.080 0.000 1.509 109 G CA -0.249 44.927 45.100 0.127 0.000 1.000 109 G HN 0.798 nan 8.290 nan 0.000 0.646 110 A N 2.087 125.005 122.820 0.163 0.000 2.067 110 A HA 0.059 4.378 4.320 -0.000 0.000 0.219 110 A C 1.843 179.490 177.584 0.105 0.000 1.158 110 A CA 2.135 54.238 52.037 0.109 0.000 0.661 110 A CB -0.560 18.503 19.000 0.104 0.000 0.801 110 A HN 1.505 nan 8.150 nan 0.000 0.452 111 H N -0.998 118.092 119.070 0.033 0.000 2.551 111 H HA 0.274 4.830 4.556 -0.000 0.000 0.266 111 H C 0.439 175.784 175.328 0.030 0.000 0.964 111 H CA -0.155 55.909 56.048 0.028 0.000 1.180 111 H CB -0.743 29.035 29.762 0.026 0.000 1.408 111 H HN 0.351 nan 8.280 nan 0.000 0.563 112 L N 3.247 124.195 121.223 -0.459 0.000 2.436 112 L HA 0.221 4.560 4.340 -0.000 0.000 0.265 112 L C -1.650 175.153 176.870 -0.112 0.000 1.168 112 L CA -1.861 52.780 54.840 -0.333 0.000 0.815 112 L CB 0.602 42.480 42.059 -0.301 0.000 1.109 112 L HN 0.142 nan 8.230 nan 0.000 0.462 113 P HA 0.063 nan 4.420 nan 0.000 0.279 113 P C 0.788 178.095 177.300 0.011 0.000 1.276 113 P CA -0.501 62.588 63.100 -0.018 0.000 0.801 113 P CB 0.883 32.578 31.700 -0.007 0.000 1.127 114 V N -2.733 117.192 119.914 0.018 0.000 2.720 114 V HA -0.237 3.883 4.120 -0.000 0.000 0.256 114 V C 2.495 178.660 176.094 0.118 0.000 1.082 114 V CA 1.945 64.275 62.300 0.050 0.000 1.101 114 V CB -1.764 30.055 31.823 -0.007 0.000 0.693 114 V HN 0.440 nan 8.190 nan 0.000 0.479 115 Q N 1.888 121.736 119.800 0.079 0.000 2.152 115 Q HA -0.140 4.199 4.340 -0.000 0.000 0.206 115 Q C 2.158 178.222 176.000 0.106 0.000 0.985 115 Q CA 2.472 58.328 55.803 0.088 0.000 0.863 115 Q CB -0.877 27.891 28.738 0.050 0.000 0.904 115 Q HN 0.735 nan 8.270 nan 0.000 0.422 116 A N -0.597 122.277 122.820 0.090 0.000 1.972 116 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 116 A C 1.959 179.635 177.584 0.153 0.000 1.169 116 A CA 1.311 53.400 52.037 0.087 0.000 0.635 116 A CB -0.940 18.087 19.000 0.045 0.000 0.810 116 A HN 0.593 nan 8.150 nan 0.000 0.446 117 F N 0.901 120.883 119.950 0.054 0.000 2.102 117 F HA -0.039 4.488 4.527 -0.001 0.000 0.298 117 F C 2.514 178.393 175.800 0.132 0.000 1.105 117 F CA 1.376 59.428 58.000 0.086 0.000 1.239 117 F CB -0.412 38.609 39.000 0.036 0.000 0.991 117 F HN 0.248 nan 8.300 nan 0.000 0.474 118 A N 0.241 123.215 122.820 0.258 0.000 1.883 118 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 118 A C 1.972 179.620 177.584 0.106 0.000 1.186 118 A CA 2.104 54.245 52.037 0.173 0.000 0.624 118 A CB -1.113 17.999 19.000 0.187 0.000 0.822 118 A HN 0.482 nan 8.150 nan 0.000 0.444 119 D N 0.093 120.543 120.400 0.083 0.000 2.084 119 D HA -0.068 4.572 4.640 -0.000 0.000 0.194 119 D C 2.304 178.628 176.300 0.039 0.000 0.990 119 D CA 1.635 55.666 54.000 0.052 0.000 0.826 119 D CB -0.662 40.160 40.800 0.037 0.000 0.971 119 D HN 0.409 nan 8.370 nan 0.000 0.453 120 A N 0.540 123.387 122.820 0.046 0.000 1.873 120 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 120 A C 2.198 179.796 177.584 0.023 0.000 1.193 120 A CA 1.437 53.511 52.037 0.062 0.000 0.629 120 A CB -1.155 17.907 19.000 0.103 0.000 0.826 120 A HN 0.250 nan 8.150 nan 0.000 0.447 121 F N 0.901 120.739 119.950 -0.187 0.000 2.146 121 F HA -0.143 4.384 4.527 -0.001 0.000 0.298 121 F C 1.907 177.678 175.800 -0.048 0.000 1.096 121 F CA 1.986 59.884 58.000 -0.170 0.000 1.275 121 F CB -0.153 38.651 39.000 -0.327 0.000 1.008 121 F HN 0.241 nan 8.300 nan 0.000 0.480 122 D N -0.145 120.291 120.400 0.060 0.000 2.097 122 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 122 D C 2.503 178.743 176.300 -0.101 0.000 0.989 122 D CA 1.730 55.725 54.000 -0.008 0.000 0.827 122 D CB -0.608 40.217 40.800 0.041 0.000 0.966 122 D HN 0.211 nan 8.370 nan 0.000 0.456 123 V N 1.441 121.310 119.914 -0.075 0.000 2.283 123 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 123 V C 1.693 177.706 176.094 -0.135 0.000 1.039 123 V CA 1.748 63.995 62.300 -0.088 0.000 1.016 123 V CB -0.385 31.412 31.823 -0.044 0.000 0.650 123 V HN 0.034 nan 8.190 nan 0.000 0.449 124 D N -1.321 118.997 120.400 -0.136 0.000 2.289 124 D HA -0.028 4.612 4.640 -0.000 0.000 0.207 124 D C 1.594 177.764 176.300 -0.218 0.000 0.966 124 D CA 0.934 54.844 54.000 -0.150 0.000 0.868 124 D CB 0.144 40.869 40.800 -0.124 0.000 0.943 124 D HN 0.478 nan 8.370 nan 0.000 0.514 125 F N 0.325 119.931 119.950 -0.573 0.000 2.536 125 F HA 0.039 4.566 4.527 -0.001 0.000 0.278 125 F C 2.014 177.466 175.800 -0.580 0.000 0.945 125 F CA 0.246 57.830 58.000 -0.695 0.000 1.244 125 F CB -0.377 37.939 39.000 -1.141 0.000 1.118 125 F HN -0.284 nan 8.300 nan 0.000 0.725 126 V N 0.966 120.520 119.914 -0.601 0.000 2.324 126 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 126 V C 2.706 178.538 176.094 -0.437 0.000 1.060 126 V CA 2.136 64.140 62.300 -0.493 0.000 1.042 126 V CB -1.887 29.811 31.823 -0.208 0.000 0.650 126 V HN 0.559 nan 8.190 nan 0.000 0.450 127 G N -0.446 108.165 108.800 -0.315 0.000 2.432 127 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 127 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 127 G C 1.641 176.381 174.900 -0.267 0.000 1.135 127 G CA 1.149 46.112 45.100 -0.227 0.000 0.767 127 G HN 0.395 nan 8.290 nan 0.000 0.550 128 V N 1.550 121.245 119.914 -0.365 0.000 2.307 128 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 128 V C 2.794 178.592 176.094 -0.492 0.000 1.045 128 V CA 1.154 63.234 62.300 -0.368 0.000 1.024 128 V CB -0.304 31.307 31.823 -0.354 0.000 0.651 128 V HN 0.271 nan 8.190 nan 0.000 0.449 129 I N 0.776 120.855 120.570 -0.817 0.000 2.264 129 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 129 I C 2.276 178.027 176.117 -0.610 0.000 1.111 129 I CA 1.579 62.297 61.300 -0.970 0.000 1.382 129 I CB -1.637 35.690 38.000 -1.122 0.000 1.060 129 I HN 0.388 nan 8.210 nan 0.000 0.418 130 N N 0.637 119.103 118.700 -0.390 0.000 2.142 130 N HA -0.118 4.621 4.740 -0.000 0.000 0.186 130 N C 1.868 177.322 175.510 -0.093 0.000 1.023 130 N CA 1.758 54.694 53.050 -0.189 0.000 0.852 130 N CB -0.595 37.811 38.487 -0.135 0.000 0.998 130 N HN 0.334 nan 8.380 nan 0.000 0.424 131 T N 1.084 115.573 114.554 -0.108 0.000 2.622 131 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 131 T C 2.162 176.858 174.700 -0.008 0.000 1.047 131 T CA 1.387 63.463 62.100 -0.040 0.000 1.159 131 T CB -0.552 68.280 68.868 -0.061 0.000 0.863 131 T HN -0.036 nan 8.240 nan 0.000 0.422 132 V N 1.154 121.050 119.914 -0.029 0.000 2.261 132 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 132 V C 2.283 178.486 176.094 0.182 0.000 1.047 132 V CA 1.766 64.112 62.300 0.077 0.000 1.015 132 V CB -0.828 31.076 31.823 0.135 0.000 0.642 132 V HN 0.667 nan 8.190 nan 0.000 0.446 133 H N -0.240 118.834 119.070 0.007 0.000 2.387 133 H HA -0.105 4.450 4.556 -0.001 0.000 0.299 133 H C 2.326 177.665 175.328 0.019 0.000 1.090 133 H CA 0.972 57.027 56.048 0.012 0.000 1.332 133 H CB 0.013 29.768 29.762 -0.012 0.000 1.386 133 H HN 0.483 nan 8.280 nan 0.000 0.516 134 A N 1.117 124.030 122.820 0.155 0.000 1.902 134 A HA -0.089 4.230 4.320 -0.000 0.000 0.217 134 A C 2.518 180.219 177.584 0.196 0.000 1.181 134 A CA 1.399 53.522 52.037 0.142 0.000 0.623 134 A CB -0.626 18.452 19.000 0.130 0.000 0.818 134 A HN 0.450 nan 8.150 nan 0.000 0.443 135 A N -0.642 122.282 122.820 0.174 0.000 2.016 135 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 135 A C 2.053 179.756 177.584 0.199 0.000 1.162 135 A CA 0.862 53.035 52.037 0.225 0.000 0.662 135 A CB -0.478 18.581 19.000 0.099 0.000 0.812 135 A HN 0.440 nan 8.150 nan 0.000 0.450 136 L N -0.185 121.098 121.223 0.101 0.000 2.013 136 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 136 L C -0.459 176.388 176.870 -0.037 0.000 1.073 136 L CA 1.771 56.632 54.840 0.034 0.000 0.753 136 L CB -1.460 40.605 42.059 0.010 0.000 0.890 136 L HN 0.247 nan 8.230 nan 0.000 0.432 137 P HA -0.186 nan 4.420 nan 0.000 0.221 137 P C 0.886 177.981 177.300 -0.341 0.000 1.145 137 P CA 1.444 64.371 63.100 -0.288 0.000 0.795 137 P CB -0.081 31.360 31.700 -0.431 0.000 0.775 138 Y N -1.562 118.729 120.300 -0.016 0.000 2.523 138 Y HA 0.113 4.662 4.550 -0.001 0.000 0.279 138 Y C 1.257 177.144 175.900 -0.022 0.000 1.139 138 Y CA -0.273 57.815 58.100 -0.020 0.000 1.296 138 Y CB -0.271 38.174 38.460 -0.025 0.000 1.045 138 Y HN -0.137 nan 8.280 nan 0.000 0.538 139 L N 0.866 122.147 121.223 0.096 0.000 2.334 139 L HA 0.409 4.749 4.340 -0.000 0.000 0.277 139 L C 0.399 177.280 176.870 0.019 0.000 1.075 139 L CA -0.497 54.375 54.840 0.053 0.000 0.804 139 L CB 1.308 43.389 42.059 0.037 0.000 1.174 139 L HN 0.043 nan 8.230 nan 0.000 0.438 140 T N -1.825 112.734 114.554 0.010 0.000 2.831 140 T HA 0.280 4.629 4.350 -0.000 0.000 0.287 140 T C -0.055 174.637 174.700 -0.013 0.000 1.070 140 T CA -0.788 61.310 62.100 -0.003 0.000 1.010 140 T CB 1.539 70.406 68.868 -0.001 0.000 1.264 140 T HN 0.415 nan 8.240 nan 0.000 0.532 141 S N -0.261 115.430 115.700 -0.016 0.000 2.784 141 S HA 0.359 4.829 4.470 -0.000 0.000 0.322 141 S C 1.613 176.190 174.600 -0.038 0.000 1.234 141 S CA 1.343 59.529 58.200 -0.023 0.000 1.064 141 S CB -1.246 61.943 63.200 -0.019 0.000 0.787 141 S HN 2.277 nan 8.310 nan 0.000 0.506 142 G N 2.806 111.575 108.800 -0.051 0.000 2.195 142 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.224 142 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.224 142 G C 0.310 175.168 174.900 -0.069 0.000 0.990 142 G CA -0.009 45.046 45.100 -0.075 0.000 0.639 142 G HN 1.476 nan 8.290 nan 0.000 0.514 143 A N -0.156 122.636 122.820 -0.047 0.000 2.386 143 A HA 0.741 5.060 4.320 -0.000 0.000 0.246 143 A C 0.714 178.268 177.584 -0.049 0.000 1.089 143 A CA 1.159 53.170 52.037 -0.042 0.000 0.790 143 A CB 0.836 19.824 19.000 -0.020 0.000 1.042 143 A HN 1.686 nan 8.150 nan 0.000 0.497 144 S N 0.213 115.883 115.700 -0.051 0.000 2.672 144 S HA 0.593 5.062 4.470 -0.000 0.000 0.291 144 S C -0.920 173.653 174.600 -0.046 0.000 1.145 144 S CA -0.549 57.618 58.200 -0.055 0.000 1.013 144 S CB 0.154 63.306 63.200 -0.080 0.000 1.017 144 S HN 0.508 nan 8.310 nan 0.000 0.487 145 I N 5.301 125.852 120.570 -0.033 0.000 2.377 145 I HA 0.543 4.712 4.170 -0.000 0.000 0.293 145 I C -0.692 175.406 176.117 -0.031 0.000 0.987 145 I CA -0.705 60.580 61.300 -0.025 0.000 1.185 145 I CB 1.670 39.668 38.000 -0.003 0.000 1.341 145 I HN 0.549 nan 8.210 nan 0.000 0.455 146 I N 5.283 125.825 120.570 -0.045 0.000 2.497 146 I HA 0.241 4.410 4.170 -0.000 0.000 0.284 146 I C -0.105 175.974 176.117 -0.064 0.000 1.060 146 I CA -0.385 60.877 61.300 -0.065 0.000 1.071 146 I CB 2.119 40.053 38.000 -0.109 0.000 1.216 146 I HN 0.563 nan 8.210 nan 0.000 0.442 147 T N 0.705 115.226 114.554 -0.055 0.000 2.895 147 T HA 0.496 4.846 4.350 -0.000 0.000 0.283 147 T C -0.047 174.598 174.700 -0.092 0.000 1.014 147 T CA -0.648 61.419 62.100 -0.055 0.000 1.037 147 T CB 1.644 70.501 68.868 -0.018 0.000 1.006 147 T HN 0.373 nan 8.240 nan 0.000 0.468 148 T N 2.764 117.274 114.554 -0.074 0.000 2.733 148 T HA 0.572 4.922 4.350 -0.000 0.000 0.294 148 T C 1.072 175.716 174.700 -0.094 0.000 0.956 148 T CA -0.488 61.568 62.100 -0.074 0.000 0.987 148 T CB 0.942 69.807 68.868 -0.005 0.000 0.920 148 T HN 0.898 nan 8.240 nan 0.000 0.470 149 G N 1.633 110.326 108.800 -0.180 0.000 2.975 149 G HA2 0.628 4.588 3.960 -0.000 0.000 0.159 149 G HA3 0.628 4.588 3.960 -0.000 0.000 0.159 149 G C -0.270 174.701 174.900 0.120 0.000 1.525 149 G CA -0.416 44.632 45.100 -0.087 0.000 1.075 149 G HN 0.898 nan 8.290 nan 0.000 0.574 150 S N -2.608 113.341 115.700 0.414 0.000 2.639 150 S HA 0.146 4.616 4.470 -0.000 0.000 0.319 150 S C 0.552 175.285 174.600 0.222 0.000 0.991 150 S CA -0.069 58.298 58.200 0.278 0.000 0.858 150 S CB 1.033 64.361 63.200 0.213 0.000 1.068 150 S HN 0.579 nan 8.310 nan 0.000 0.458 151 V N 4.449 124.465 119.914 0.170 0.000 2.282 151 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 151 V C 3.021 179.160 176.094 0.076 0.000 1.057 151 V CA 2.923 65.266 62.300 0.071 0.000 1.032 151 V CB -1.310 30.571 31.823 0.096 0.000 0.645 151 V HN 1.071 nan 8.190 nan 0.000 0.447 152 A N 0.161 123.064 122.820 0.138 0.000 1.917 152 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 152 A C 2.407 180.078 177.584 0.144 0.000 1.182 152 A CA 2.201 54.327 52.037 0.148 0.000 0.633 152 A CB -1.314 17.804 19.000 0.196 0.000 0.819 152 A HN 0.571 nan 8.150 nan 0.000 0.448 153 G N -0.150 108.744 108.800 0.157 0.000 2.459 153 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 153 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 153 G C 1.563 176.488 174.900 0.041 0.000 1.183 153 G CA 1.126 46.280 45.100 0.090 0.000 0.776 153 G HN 0.452 nan 8.290 nan 0.000 0.552 154 L N 0.106 121.318 121.223 -0.019 0.000 2.046 154 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 154 L C 2.890 179.752 176.870 -0.014 0.000 1.077 154 L CA 0.683 55.485 54.840 -0.064 0.000 0.747 154 L CB -0.389 41.554 42.059 -0.193 0.000 0.896 154 L HN 0.201 nan 8.230 nan 0.000 0.432 155 I N 0.049 120.623 120.570 0.007 0.000 2.163 155 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 155 I C 2.783 178.920 176.117 0.033 0.000 1.085 155 I CA 1.269 62.582 61.300 0.021 0.000 1.347 155 I CB -0.492 37.528 38.000 0.033 0.000 1.044 155 I HN 0.223 nan 8.210 nan 0.000 0.408 156 A N 0.834 123.686 122.820 0.052 0.000 2.032 156 A HA -0.042 4.277 4.320 -0.000 0.000 0.221 156 A C 1.669 179.290 177.584 0.062 0.000 1.165 156 A CA 1.354 53.430 52.037 0.064 0.000 0.645 156 A CB -0.798 18.260 19.000 0.097 0.000 0.807 156 A HN 0.416 nan 8.150 nan 0.000 0.453 169 P HA 0.085 nan 4.420 nan 0.000 0.217 169 P C 1.954 179.407 177.300 0.255 0.000 1.151 169 P CA 1.895 65.086 63.100 0.152 0.000 0.828 169 P CB -0.063 31.698 31.700 0.100 0.000 0.788 170 G N -0.359 108.538 108.800 0.163 0.000 2.422 170 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 170 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 170 G C 1.726 176.736 174.900 0.183 0.000 1.140 170 G CA 0.836 46.029 45.100 0.155 0.000 0.775 170 G HN 0.352 nan 8.290 nan 0.000 0.545 171 G N 0.995 109.890 108.800 0.158 0.000 2.408 171 G HA2 0.101 4.060 3.960 -0.000 0.000 0.217 171 G HA3 0.101 4.060 3.960 -0.000 0.000 0.217 171 G C 2.009 177.057 174.900 0.246 0.000 1.150 171 G CA 1.385 46.587 45.100 0.170 0.000 0.776 171 G HN 0.580 nan 8.290 nan 0.000 0.542 172 A N 0.823 123.795 122.820 0.253 0.000 1.930 172 A HA 0.195 4.515 4.320 -0.000 0.000 0.217 172 A C 2.656 180.480 177.584 0.400 0.000 1.175 172 A CA 2.009 54.228 52.037 0.304 0.000 0.627 172 A CB -0.892 18.275 19.000 0.278 0.000 0.815 172 A HN 0.476 nan 8.150 nan 0.000 0.443 173 G N -1.981 107.038 108.800 0.366 0.000 2.403 173 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 173 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 173 G C 1.505 176.481 174.900 0.126 0.000 1.154 173 G CA 1.102 46.161 45.100 -0.068 0.000 0.784 173 G HN 0.555 nan 8.290 nan 0.000 0.538 174 Y N 2.281 122.629 120.300 0.080 0.000 2.097 174 Y HA -0.190 4.360 4.550 -0.000 0.000 0.282 174 Y C 3.112 179.075 175.900 0.105 0.000 1.152 174 Y CA 2.166 60.314 58.100 0.081 0.000 1.136 174 Y CB -0.257 38.253 38.460 0.085 0.000 0.975 174 Y HN 0.227 nan 8.280 nan 0.000 0.498 175 S N -0.540 115.306 115.700 0.244 0.000 2.356 175 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 175 S C 1.745 176.407 174.600 0.103 0.000 1.032 175 S CA 1.440 59.728 58.200 0.147 0.000 1.005 175 S CB -0.970 62.361 63.200 0.218 0.000 0.867 175 S HN 0.670 nan 8.310 nan 0.000 0.449 176 Y N 2.559 122.901 120.300 0.071 0.000 2.181 176 Y HA -0.134 4.415 4.550 -0.001 0.000 0.288 176 Y C 2.428 178.356 175.900 0.047 0.000 1.146 176 Y CA 0.833 58.976 58.100 0.073 0.000 1.164 176 Y CB -0.900 37.637 38.460 0.129 0.000 0.982 176 Y HN 0.203 nan 8.280 nan 0.000 0.515 177 A N 0.461 123.264 122.820 -0.028 0.000 1.908 177 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 177 A C 2.204 179.628 177.584 -0.266 0.000 1.181 177 A CA 1.861 53.763 52.037 -0.226 0.000 0.627 177 A CB -0.455 18.428 19.000 -0.195 0.000 0.818 177 A HN 0.335 nan 8.150 nan 0.000 0.445 178 K N -0.141 120.110 120.400 -0.249 0.000 2.155 178 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 178 K C 2.071 178.634 176.600 -0.062 0.000 1.052 178 K CA 1.361 57.542 56.287 -0.176 0.000 0.948 178 K CB -0.417 31.938 32.500 -0.243 0.000 0.728 178 K HN 0.710 nan 8.250 nan 0.000 0.448 179 Q N 0.422 120.158 119.800 -0.106 0.000 2.084 179 Q HA -0.018 4.321 4.340 -0.000 0.000 0.202 179 Q C 2.192 178.111 176.000 -0.135 0.000 0.978 179 Q CA 1.001 56.757 55.803 -0.078 0.000 0.844 179 Q CB -0.058 28.647 28.738 -0.056 0.000 0.898 179 Q HN 0.225 nan 8.270 nan 0.000 0.426 180 L N -0.292 120.721 121.223 -0.349 0.000 2.109 180 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 180 L C 2.335 179.176 176.870 -0.049 0.000 1.086 180 L CA 0.489 55.053 54.840 -0.461 0.000 0.760 180 L CB -0.506 40.792 42.059 -1.269 0.000 0.910 180 L HN 0.105 nan 8.230 nan 0.000 0.437 181 V N 0.376 120.340 119.914 0.082 0.000 2.278 181 V HA -0.405 3.715 4.120 -0.000 0.000 0.251 181 V C 2.419 178.632 176.094 0.198 0.000 1.062 181 V CA 2.365 64.804 62.300 0.232 0.000 1.038 181 V CB -0.537 31.336 31.823 0.083 0.000 0.646 181 V HN 0.593 nan 8.190 nan 0.000 0.447 182 D N 0.134 120.621 120.400 0.145 0.000 2.087 182 D HA -0.178 4.461 4.640 -0.000 0.000 0.192 182 D C 2.334 178.715 176.300 0.136 0.000 0.993 182 D CA 2.186 56.289 54.000 0.171 0.000 0.828 182 D CB 0.059 41.016 40.800 0.261 0.000 0.968 182 D HN 0.591 nan 8.370 nan 0.000 0.448 183 S N -0.692 115.073 115.700 0.107 0.000 2.383 183 S HA -0.205 4.265 4.470 -0.000 0.000 0.227 183 S C 2.233 176.910 174.600 0.128 0.000 1.026 183 S CA 0.816 59.070 58.200 0.091 0.000 0.981 183 S CB -1.064 62.169 63.200 0.056 0.000 0.818 183 S HN 0.478 nan 8.310 nan 0.000 0.472 184 Y N 3.074 123.436 120.300 0.104 0.000 2.181 184 Y HA -0.123 4.427 4.550 -0.000 0.000 0.288 184 Y C 2.477 178.433 175.900 0.094 0.000 1.146 184 Y CA 2.004 60.195 58.100 0.152 0.000 1.164 184 Y CB -1.080 37.570 38.460 0.317 0.000 0.982 184 Y HN 0.282 nan 8.280 nan 0.000 0.515 185 T N 1.042 115.619 114.554 0.038 0.000 2.720 185 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 185 T C 1.754 176.390 174.700 -0.107 0.000 1.037 185 T CA 1.770 63.833 62.100 -0.062 0.000 1.144 185 T CB -0.521 68.372 68.868 0.041 0.000 0.864 185 T HN 0.182 nan 8.240 nan 0.000 0.444 186 L N 1.040 122.239 121.223 -0.040 0.000 2.083 186 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 186 L C 2.761 179.589 176.870 -0.069 0.000 1.083 186 L CA 1.507 56.329 54.840 -0.030 0.000 0.752 186 L CB -0.773 41.294 42.059 0.013 0.000 0.899 186 L HN 0.177 nan 8.230 nan 0.000 0.433 187 Q N -0.968 118.769 119.800 -0.104 0.000 2.050 187 Q HA -0.208 4.131 4.340 -0.000 0.000 0.202 187 Q C 2.364 178.261 176.000 -0.172 0.000 0.980 187 Q CA 1.394 57.130 55.803 -0.112 0.000 0.840 187 Q CB -0.654 28.029 28.738 -0.092 0.000 0.898 187 Q HN 0.353 nan 8.270 nan 0.000 0.424 188 L N 0.799 121.821 121.223 -0.335 0.000 2.046 188 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 188 L C 2.211 178.996 176.870 -0.142 0.000 1.077 188 L CA 2.025 56.688 54.840 -0.296 0.000 0.747 188 L CB -0.848 40.933 42.059 -0.464 0.000 0.896 188 L HN 0.154 nan 8.230 nan 0.000 0.432 189 A N -0.638 122.114 122.820 -0.112 0.000 1.908 189 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 189 A C 2.453 180.015 177.584 -0.036 0.000 1.181 189 A CA 1.949 53.955 52.037 -0.052 0.000 0.627 189 A CB -1.171 17.813 19.000 -0.027 0.000 0.818 189 A HN 0.556 nan 8.150 nan 0.000 0.445 190 A N -1.376 121.420 122.820 -0.040 0.000 1.933 190 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 190 A C 2.129 179.698 177.584 -0.026 0.000 1.175 190 A CA 1.676 53.698 52.037 -0.025 0.000 0.628 190 A CB -0.402 18.585 19.000 -0.022 0.000 0.814 190 A HN 0.499 nan 8.150 nan 0.000 0.444 191 Q N -0.454 119.322 119.800 -0.040 0.000 2.123 191 Q HA 0.053 4.393 4.340 -0.000 0.000 0.199 191 Q C 1.950 177.934 176.000 -0.027 0.000 0.966 191 Q CA 1.059 56.842 55.803 -0.033 0.000 0.845 191 Q CB -0.286 28.427 28.738 -0.042 0.000 0.907 191 Q HN 0.716 nan 8.270 nan 0.000 0.439 192 L N -0.153 121.052 121.223 -0.030 0.000 2.509 192 L HA 0.135 4.475 4.340 -0.000 0.000 0.222 192 L C 2.204 179.068 176.870 -0.009 0.000 1.123 192 L CA 0.305 55.132 54.840 -0.021 0.000 0.856 192 L CB -0.401 41.644 42.059 -0.023 0.000 0.985 192 L HN 0.020 nan 8.230 nan 0.000 0.456 193 A N 1.344 124.161 122.820 -0.005 0.000 1.917 193 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 193 A C -0.060 177.532 177.584 0.014 0.000 1.182 193 A CA 1.627 53.670 52.037 0.010 0.000 0.633 193 A CB -1.637 17.370 19.000 0.013 0.000 0.819 193 A HN 0.274 nan 8.150 nan 0.000 0.448 194 P HA -0.108 nan 4.420 nan 0.000 0.222 194 P C 1.071 178.375 177.300 0.007 0.000 1.147 194 P CA 1.068 64.171 63.100 0.006 0.000 0.790 194 P CB -0.005 31.695 31.700 -0.000 0.000 0.780 195 Q N -1.465 118.336 119.800 0.002 0.000 2.320 195 Q HA 0.158 4.498 4.340 -0.000 0.000 0.201 195 Q C 0.193 176.194 176.000 0.001 0.000 0.910 195 Q CA -0.001 55.801 55.803 -0.001 0.000 0.946 195 Q CB -0.065 28.668 28.738 -0.008 0.000 1.062 195 Q HN 0.010 nan 8.270 nan 0.000 0.503 196 S N 0.207 115.914 115.700 0.012 0.000 3.521 196 S HA -0.179 4.291 4.470 -0.000 0.000 0.328 196 S C 0.042 174.635 174.600 -0.012 0.000 1.165 196 S CA 0.489 58.697 58.200 0.012 0.000 0.941 196 S CB -1.476 61.729 63.200 0.008 0.000 0.951 196 S HN 0.405 nan 8.310 nan 0.000 0.539 197 I N 1.050 121.614 120.570 -0.010 0.000 2.353 197 I HA 0.413 4.583 4.170 -0.000 0.000 0.293 197 I C 0.639 176.747 176.117 -0.014 0.000 0.992 197 I CA -0.462 60.827 61.300 -0.018 0.000 1.268 197 I CB 1.239 39.230 38.000 -0.014 0.000 1.387 197 I HN 0.030 nan 8.210 nan 0.000 0.478 198 R N 4.072 124.559 120.500 -0.022 0.000 2.540 198 R HA 0.826 5.165 4.340 -0.000 0.000 0.287 198 R C -0.909 175.382 176.300 -0.015 0.000 0.980 198 R CA -0.494 55.598 56.100 -0.014 0.000 0.966 198 R CB 1.928 32.214 30.300 -0.025 0.000 1.106 198 R HN 0.754 nan 8.270 nan 0.000 0.480 199 A N 2.918 125.734 122.820 -0.008 0.000 2.427 199 A HA 0.605 4.924 4.320 -0.000 0.000 0.298 199 A C -1.345 176.244 177.584 0.009 0.000 1.036 199 A CA -0.816 51.215 52.037 -0.010 0.000 0.701 199 A CB 1.275 20.255 19.000 -0.032 0.000 1.250 199 A HN 0.742 nan 8.150 nan 0.000 0.412 200 N N 0.007 118.717 118.700 0.017 0.000 2.494 200 N HA 0.512 5.251 4.740 -0.000 0.000 0.270 200 N C -1.872 173.648 175.510 0.016 0.000 1.285 200 N CA -0.454 52.626 53.050 0.049 0.000 0.812 200 N CB 2.395 40.948 38.487 0.110 0.000 1.557 200 N HN 0.609 nan 8.380 nan 0.000 0.487 201 V N 1.616 121.537 119.914 0.011 0.000 2.604 201 V HA 0.602 4.721 4.120 -0.000 0.000 0.305 201 V C -0.866 175.150 176.094 -0.130 0.000 1.043 201 V CA -0.585 61.654 62.300 -0.102 0.000 0.888 201 V CB 1.368 33.086 31.823 -0.175 0.000 0.995 201 V HN 0.541 nan 8.190 nan 0.000 0.429 202 I N 6.693 127.147 120.570 -0.194 0.000 2.354 202 I HA 0.489 4.658 4.170 -0.000 0.000 0.292 202 I C -0.597 175.406 176.117 -0.189 0.000 0.989 202 I CA -0.569 60.651 61.300 -0.135 0.000 1.188 202 I CB 1.205 39.094 38.000 -0.185 0.000 1.342 202 I HN 0.583 nan 8.210 nan 0.000 0.457 203 H N 6.438 125.562 119.070 0.091 0.000 2.691 203 H HA 0.333 4.889 4.556 -0.001 0.000 0.281 203 H C -2.471 172.908 175.328 0.086 0.000 1.121 203 H CA -1.997 54.100 56.048 0.081 0.000 1.254 203 H CB 1.079 30.893 29.762 0.087 0.000 1.390 203 H HN 0.216 nan 8.280 nan 0.000 0.491 204 P HA 0.025 nan 4.420 nan 0.000 0.278 204 P C 0.829 178.214 177.300 0.142 0.000 1.238 204 P CA -0.143 63.036 63.100 0.132 0.000 0.794 204 P CB 1.097 32.857 31.700 0.099 0.000 0.955 205 T N 1.549 116.175 114.554 0.119 0.000 2.889 205 T HA 0.105 4.455 4.350 -0.000 0.000 0.340 205 T C 0.421 175.174 174.700 0.087 0.000 1.145 205 T CA -0.413 61.754 62.100 0.112 0.000 0.986 205 T CB -0.378 68.551 68.868 0.101 0.000 1.461 205 T HN 0.278 nan 8.240 nan 0.000 0.541 206 N N 0.748 119.488 118.700 0.067 0.000 2.217 206 N HA 0.081 4.821 4.740 -0.000 0.000 0.268 206 N C -0.913 174.585 175.510 -0.021 0.000 1.290 206 N CA 0.251 53.284 53.050 -0.028 0.000 0.831 206 N CB -0.021 38.390 38.487 -0.128 0.000 1.057 206 N HN 0.327 nan 8.380 nan 0.000 0.481 207 V N 1.968 121.826 119.914 -0.093 0.000 2.555 207 V HA 0.221 4.341 4.120 -0.000 0.000 0.302 207 V C 0.479 176.397 176.094 -0.293 0.000 1.038 207 V CA -1.107 61.126 62.300 -0.111 0.000 0.887 207 V CB 1.836 33.621 31.823 -0.063 0.000 0.991 207 V HN 0.550 nan 8.190 nan 0.000 0.434 208 N N 3.822 122.266 118.700 -0.426 0.000 2.605 208 N HA 0.208 4.948 4.740 -0.000 0.000 0.282 208 N C -0.030 175.262 175.510 -0.363 0.000 1.206 208 N CA 0.313 52.948 53.050 -0.691 0.000 1.074 208 N CB -0.048 37.891 38.487 -0.913 0.000 1.434 208 N HN 1.033 nan 8.380 nan 0.000 0.506 209 T N -1.868 112.505 114.554 -0.302 0.000 2.778 209 T HA 0.302 4.652 4.350 -0.000 0.000 0.293 209 T C 0.525 175.097 174.700 -0.213 0.000 1.144 209 T CA -0.765 61.211 62.100 -0.208 0.000 1.010 209 T CB 0.841 69.611 68.868 -0.164 0.000 1.325 209 T HN -0.018 nan 8.240 nan 0.000 0.515 210 D N -0.160 120.134 120.400 -0.176 0.000 2.263 210 D HA -0.058 4.581 4.640 -0.000 0.000 0.208 210 D C 1.646 177.696 176.300 -0.418 0.000 0.971 210 D CA 0.832 54.707 54.000 -0.209 0.000 0.867 210 D CB -0.029 40.709 40.800 -0.105 0.000 0.929 210 D HN 0.517 nan 8.370 nan 0.000 0.492 211 M N -0.039 119.326 119.600 -0.390 0.000 2.156 211 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 211 M C 1.977 177.986 176.300 -0.485 0.000 1.067 211 M CA 0.956 55.924 55.300 -0.554 0.000 1.131 211 M CB 0.153 32.612 32.600 -0.234 0.000 1.368 211 M HN -0.017 nan 8.290 nan 0.000 0.416 212 L N 0.884 121.900 121.223 -0.345 0.000 2.131 212 L HA -0.014 4.325 4.340 -0.000 0.000 0.206 212 L C 0.590 177.309 176.870 -0.251 0.000 1.087 212 L CA 1.284 55.935 54.840 -0.316 0.000 0.767 212 L CB -0.270 41.539 42.059 -0.417 0.000 0.917 212 L HN 0.237 nan 8.230 nan 0.000 0.441 213 N N 0.907 119.454 118.700 -0.253 0.000 3.303 213 N HA 0.132 4.872 4.740 -0.000 0.000 0.304 213 N C -0.656 174.595 175.510 -0.433 0.000 1.302 213 N CA 0.386 53.338 53.050 -0.163 0.000 1.213 213 N CB -0.075 38.403 38.487 -0.015 0.000 1.481 213 N HN 0.371 nan 8.380 nan 0.000 0.546 214 S N -2.005 113.211 115.700 -0.807 0.000 2.569 214 S HA 0.674 5.144 4.470 -0.000 0.000 0.280 214 S C 1.008 175.150 174.600 -0.764 0.000 1.111 214 S CA -0.715 57.098 58.200 -0.645 0.000 0.887 214 S CB 2.046 64.866 63.200 -0.633 0.000 1.095 214 S HN 0.129 nan 8.310 nan 0.000 0.476 215 A N 1.595 124.237 122.820 -0.297 0.000 1.883 215 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 215 A C -0.612 176.966 177.584 -0.010 0.000 1.186 215 A CA 1.831 53.829 52.037 -0.065 0.000 0.624 215 A CB -2.213 16.825 19.000 0.063 0.000 0.822 215 A HN 0.710 nan 8.150 nan 0.000 0.444 216 P HA -0.188 nan 4.420 nan 0.000 0.216 216 P C 1.709 179.045 177.300 0.060 0.000 1.153 216 P CA 1.643 64.790 63.100 0.079 0.000 0.858 216 P CB -0.115 31.670 31.700 0.141 0.000 0.789 217 M N -2.076 117.504 119.600 -0.033 0.000 2.099 217 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 217 M C 1.723 178.219 176.300 0.327 0.000 1.067 217 M CA 1.804 57.166 55.300 0.104 0.000 1.124 217 M CB -1.280 31.320 32.600 0.001 0.000 1.353 217 M HN -0.160 nan 8.290 nan 0.000 0.410 218 Y N 0.280 120.706 120.300 0.210 0.000 2.114 218 Y HA -0.230 4.320 4.550 -0.001 0.000 0.282 218 Y C 2.476 178.464 175.900 0.146 0.000 1.165 218 Y CA 1.553 59.742 58.100 0.149 0.000 1.148 218 Y CB -1.297 37.197 38.460 0.057 0.000 0.972 218 Y HN 0.288 nan 8.280 nan 0.000 0.504 219 R N -0.261 120.401 120.500 0.270 0.000 2.152 219 R HA -0.208 4.132 4.340 -0.000 0.000 0.232 219 R C 2.202 178.595 176.300 0.155 0.000 1.117 219 R CA 1.478 57.684 56.100 0.176 0.000 0.981 219 R CB -0.257 30.123 30.300 0.134 0.000 0.870 219 R HN 0.369 nan 8.270 nan 0.000 0.451 220 Q N 0.035 119.943 119.800 0.179 0.000 2.096 220 Q HA -0.057 4.282 4.340 -0.000 0.000 0.197 220 Q C 1.479 177.519 176.000 0.067 0.000 0.964 220 Q CA 1.426 57.292 55.803 0.105 0.000 0.838 220 Q CB -0.098 28.690 28.738 0.084 0.000 0.906 220 Q HN 0.206 nan 8.270 nan 0.000 0.444 221 F N 0.283 120.329 119.950 0.159 0.000 2.259 221 F HA 0.092 4.618 4.527 -0.001 0.000 0.298 221 F C 0.805 176.652 175.800 0.078 0.000 1.088 221 F CA 0.804 58.897 58.000 0.156 0.000 1.358 221 F CB 0.464 39.618 39.000 0.255 0.000 1.040 221 F HN -0.118 nan 8.300 nan 0.000 0.505 222 R N 0.740 121.371 120.500 0.218 0.000 2.505 222 R HA 0.210 4.550 4.340 -0.000 0.000 0.284 222 R C -2.131 174.219 176.300 0.083 0.000 1.324 222 R CA -1.465 54.703 56.100 0.113 0.000 1.432 222 R CB 0.094 30.434 30.300 0.066 0.000 1.107 222 R HN 0.055 nan 8.270 nan 0.000 0.587 223 P HA -0.091 nan 4.420 nan 0.000 0.229 223 P C 0.571 177.893 177.300 0.036 0.000 1.160 223 P CA 0.785 63.914 63.100 0.048 0.000 0.777 223 P CB 0.352 32.072 31.700 0.033 0.000 0.814 224 D N 0.335 120.754 120.400 0.032 0.000 2.178 224 D HA -0.093 4.546 4.640 -0.000 0.000 0.202 224 D C 0.860 177.171 176.300 0.018 0.000 0.974 224 D CA 0.540 54.553 54.000 0.022 0.000 0.841 224 D CB -0.726 40.084 40.800 0.018 0.000 0.953 224 D HN 0.216 nan 8.370 nan 0.000 0.478 225 L N 0.527 121.762 121.223 0.020 0.000 2.350 225 L HA 0.340 4.679 4.340 -0.000 0.000 0.275 225 L C 2.124 179.007 176.870 0.022 0.000 1.099 225 L CA -0.052 54.797 54.840 0.014 0.000 0.808 225 L CB 1.149 43.212 42.059 0.007 0.000 1.149 225 L HN 0.040 nan 8.230 nan 0.000 0.442 226 E N 2.678 122.887 120.200 0.015 0.000 2.072 226 E HA 0.152 4.502 4.350 -0.000 0.000 0.191 226 E C 0.803 177.416 176.600 0.020 0.000 0.985 226 E CA 1.286 57.695 56.400 0.014 0.000 0.801 226 E CB 0.024 29.728 29.700 0.007 0.000 0.750 226 E HN 0.765 nan 8.360 nan 0.000 0.452 227 A N 0.833 123.667 122.820 0.023 0.000 2.547 227 A HA 0.607 4.927 4.320 -0.000 0.000 0.279 227 A C -2.858 174.749 177.584 0.037 0.000 1.088 227 A CA -0.962 51.098 52.037 0.038 0.000 0.796 227 A CB 1.333 20.352 19.000 0.031 0.000 1.308 227 A HN 0.214 nan 8.150 nan 0.000 0.415 228 P HA 0.757 nan 4.420 nan 0.000 0.287 228 P C 0.100 177.387 177.300 -0.021 0.000 1.296 228 P CA -0.397 62.708 63.100 0.008 0.000 0.811 228 P CB 1.558 33.266 31.700 0.013 0.000 1.211 229 S N -1.526 114.077 115.700 -0.161 0.000 2.806 229 S HA 0.424 4.893 4.470 -0.000 0.000 0.315 229 S C 1.160 175.326 174.600 -0.723 0.000 1.127 229 S CA -0.737 57.289 58.200 -0.290 0.000 0.918 229 S CB 1.652 64.748 63.200 -0.172 0.000 1.240 229 S HN 0.431 nan 8.310 nan 0.000 0.552 230 R N -0.251 119.789 120.500 -0.767 0.000 2.075 230 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 230 R C 2.314 178.320 176.300 -0.490 0.000 1.126 230 R CA 1.489 57.075 56.100 -0.857 0.000 0.963 230 R CB -1.084 29.004 30.300 -0.353 0.000 0.858 230 R HN 0.797 nan 8.270 nan 0.000 0.435 231 A N 1.266 123.904 122.820 -0.305 0.000 1.933 231 A HA -0.186 4.133 4.320 -0.000 0.000 0.218 231 A C 1.541 178.982 177.584 -0.238 0.000 1.175 231 A CA 1.849 53.760 52.037 -0.210 0.000 0.628 231 A CB -0.397 18.521 19.000 -0.135 0.000 0.814 231 A HN 0.383 nan 8.150 nan 0.000 0.444 232 D N 0.271 120.509 120.400 -0.270 0.000 2.077 232 D HA -0.056 4.583 4.640 -0.000 0.000 0.196 232 D C 2.320 178.441 176.300 -0.298 0.000 0.986 232 D CA 1.648 55.511 54.000 -0.228 0.000 0.829 232 D CB -0.707 39.983 40.800 -0.184 0.000 0.983 232 D HN 0.400 nan 8.370 nan 0.000 0.453 233 A N 1.155 123.694 122.820 -0.468 0.000 1.908 233 A HA -0.169 4.150 4.320 -0.000 0.000 0.218 233 A C 2.173 179.154 177.584 -1.004 0.000 1.181 233 A CA 1.146 52.765 52.037 -0.698 0.000 0.627 233 A CB -0.887 17.615 19.000 -0.829 0.000 0.818 233 A HN 0.234 nan 8.150 nan 0.000 0.445 234 L N -0.440 120.312 121.223 -0.785 0.000 2.349 234 L HA -0.104 4.236 4.340 -0.000 0.000 0.220 234 L C 2.043 178.762 176.870 -0.251 0.000 1.130 234 L CA 1.368 55.933 54.840 -0.457 0.000 0.791 234 L CB -0.384 41.568 42.059 -0.179 0.000 0.918 234 L HN 0.425 nan 8.230 nan 0.000 0.444 235 L N -1.345 119.736 121.223 -0.236 0.000 2.179 235 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 235 L C 2.243 179.077 176.870 -0.061 0.000 1.096 235 L CA 0.922 55.692 54.840 -0.117 0.000 0.779 235 L CB -0.471 41.531 42.059 -0.094 0.000 0.922 235 L HN 0.333 nan 8.230 nan 0.000 0.443 236 A N -1.638 121.133 122.820 -0.082 0.000 2.303 236 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 236 A C 1.691 179.427 177.584 0.254 0.000 1.205 236 A CA -0.170 51.930 52.037 0.105 0.000 0.875 236 A CB -0.214 18.899 19.000 0.188 0.000 0.910 236 A HN 0.175 nan 8.150 nan 0.000 0.501 237 F N 1.094 120.984 119.950 -0.100 0.000 2.126 237 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 237 F C -0.455 175.324 175.800 -0.035 0.000 1.096 237 F CA 1.238 59.072 58.000 -0.278 0.000 1.255 237 F CB -1.927 36.906 39.000 -0.279 0.000 0.997 237 F HN 0.186 nan 8.300 nan 0.000 0.479 238 P HA -0.141 nan 4.420 nan 0.000 0.218 238 P C 1.591 178.965 177.300 0.124 0.000 1.148 238 P CA 2.089 65.246 63.100 0.094 0.000 0.822 238 P CB -0.253 31.472 31.700 0.041 0.000 0.784 239 A N -0.782 122.140 122.820 0.170 0.000 1.986 239 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 239 A C 2.193 179.879 177.584 0.171 0.000 1.171 239 A CA 2.140 54.273 52.037 0.160 0.000 0.640 239 A CB -1.417 17.690 19.000 0.179 0.000 0.811 239 A HN 0.152 nan 8.150 nan 0.000 0.451 240 M N -1.070 118.676 119.600 0.245 0.000 2.229 240 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 240 M C 0.273 176.656 176.300 0.138 0.000 1.063 240 M CA 1.115 56.549 55.300 0.224 0.000 1.114 240 M CB -0.137 32.671 32.600 0.347 0.000 1.387 240 M HN 0.352 nan 8.290 nan 0.000 0.420 241 Q N -1.286 118.579 119.800 0.109 0.000 2.226 241 Q HA 0.593 4.933 4.340 -0.000 0.000 0.256 241 Q C 0.642 176.675 176.000 0.055 0.000 0.962 241 Q CA 0.382 56.228 55.803 0.071 0.000 0.887 241 Q CB 1.254 30.021 28.738 0.048 0.000 1.282 241 Q HN 0.267 nan 8.270 nan 0.000 0.449 242 A N 1.790 124.636 122.820 0.044 0.000 1.935 242 A HA 0.124 4.444 4.320 -0.000 0.000 0.214 242 A C 0.474 178.072 177.584 0.024 0.000 1.178 242 A CA 0.666 52.723 52.037 0.033 0.000 0.640 242 A CB -0.014 19.004 19.000 0.030 0.000 0.825 242 A HN 0.711 nan 8.150 nan 0.000 0.447 243 M N 1.297 120.909 119.600 0.021 0.000 2.243 243 M HA 0.173 4.653 4.480 -0.000 0.000 0.341 243 M C -2.126 174.176 176.300 0.003 0.000 1.130 243 M CA -1.478 53.829 55.300 0.011 0.000 1.162 243 M CB 0.200 32.807 32.600 0.011 0.000 1.497 243 M HN 0.029 nan 8.290 nan 0.000 0.456 244 P HA 0.060 nan 4.420 nan 0.000 0.249 244 P C -0.702 176.575 177.300 -0.038 0.000 1.737 244 P CA 0.285 63.377 63.100 -0.015 0.000 1.128 244 P CB -0.246 31.446 31.700 -0.013 0.000 1.942 245 T N 2.437 116.960 114.554 -0.051 0.000 2.889 245 T HA 0.457 4.806 4.350 -0.000 0.000 0.315 245 T C -2.362 172.253 174.700 -0.142 0.000 1.291 245 T CA -1.885 60.145 62.100 -0.115 0.000 1.028 245 T CB 2.050 70.858 68.868 -0.100 0.000 1.235 245 T HN -0.076 nan 8.240 nan 0.000 0.491 246 P HA 0.197 nan 4.420 nan 0.000 0.240 246 P C -0.653 176.509 177.300 -0.230 0.000 1.190 246 P CA 0.555 63.512 63.100 -0.238 0.000 0.781 246 P CB -0.069 31.450 31.700 -0.301 0.000 0.931 247 Y N -3.254 117.024 120.300 -0.038 0.000 2.774 247 Y HA 0.448 4.998 4.550 -0.001 0.000 0.346 247 Y C -0.734 175.142 175.900 -0.039 0.000 1.222 247 Y CA -2.313 55.733 58.100 -0.090 0.000 1.088 247 Y CB 0.067 38.417 38.460 -0.184 0.000 1.354 247 Y HN -0.184 nan 8.280 nan 0.000 0.455 248 V N -1.239 118.809 119.914 0.223 0.000 3.109 248 V HA 0.753 4.873 4.120 -0.000 0.000 0.317 248 V C -0.220 175.975 176.094 0.169 0.000 1.074 248 V CA -0.801 61.596 62.300 0.161 0.000 1.033 248 V CB 1.663 33.542 31.823 0.093 0.000 1.111 248 V HN 0.778 nan 8.190 nan 0.000 0.458 249 E N 0.724 120.990 120.200 0.110 0.000 2.250 249 E HA 0.555 4.905 4.350 -0.000 0.000 0.265 249 E C 1.152 177.760 176.600 0.013 0.000 1.033 249 E CA -0.081 56.349 56.400 0.049 0.000 0.888 249 E CB 1.774 31.508 29.700 0.057 0.000 1.151 249 E HN 0.872 nan 8.360 nan 0.000 0.412 250 A N 1.708 124.511 122.820 -0.027 0.000 1.917 250 A HA -0.259 4.060 4.320 -0.000 0.000 0.219 250 A C 2.135 179.724 177.584 0.009 0.000 1.182 250 A CA 2.705 54.720 52.037 -0.037 0.000 0.633 250 A CB -0.860 18.084 19.000 -0.092 0.000 0.819 250 A HN 0.640 nan 8.150 nan 0.000 0.448 251 S N 0.189 115.897 115.700 0.013 0.000 2.383 251 S HA -0.245 4.225 4.470 -0.000 0.000 0.229 251 S C 1.484 176.112 174.600 0.045 0.000 1.030 251 S CA 1.565 59.785 58.200 0.033 0.000 1.002 251 S CB -0.710 62.506 63.200 0.026 0.000 0.829 251 S HN 0.609 nan 8.310 nan 0.000 0.467 252 D N 1.675 122.101 120.400 0.043 0.000 2.123 252 D HA -0.067 4.573 4.640 -0.000 0.000 0.196 252 D C 2.016 178.333 176.300 0.028 0.000 0.992 252 D CA 1.354 55.378 54.000 0.040 0.000 0.833 252 D CB -0.171 40.658 40.800 0.049 0.000 0.954 252 D HN 0.405 nan 8.370 nan 0.000 0.455 253 I N 1.106 121.708 120.570 0.053 0.000 2.286 253 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 253 I C 2.430 178.571 176.117 0.040 0.000 1.104 253 I CA 0.757 62.089 61.300 0.053 0.000 1.397 253 I CB -1.293 36.799 38.000 0.154 0.000 1.072 253 I HN -0.150 nan 8.210 nan 0.000 0.417 254 S N 1.494 117.297 115.700 0.171 0.000 2.399 254 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 254 S C 1.756 176.366 174.600 0.017 0.000 1.022 254 S CA 1.051 59.359 58.200 0.180 0.000 0.983 254 S CB -0.324 63.019 63.200 0.238 0.000 0.803 254 S HN 0.466 nan 8.310 nan 0.000 0.480 255 N N 1.801 120.507 118.700 0.010 0.000 2.188 255 N HA 0.028 4.768 4.740 -0.000 0.000 0.184 255 N C 1.823 177.316 175.510 -0.028 0.000 1.018 255 N CA 1.240 54.293 53.050 0.006 0.000 0.858 255 N CB -0.512 37.988 38.487 0.021 0.000 0.989 255 N HN 0.439 nan 8.380 nan 0.000 0.426 256 A N 0.618 123.347 122.820 -0.151 0.000 1.898 256 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 256 A C 2.502 179.921 177.584 -0.274 0.000 1.181 256 A CA 1.026 52.840 52.037 -0.371 0.000 0.620 256 A CB -0.708 17.748 19.000 -0.907 0.000 0.819 256 A HN 0.082 nan 8.150 nan 0.000 0.442 257 V N -0.902 118.838 119.914 -0.289 0.000 2.287 257 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 257 V C 2.689 178.699 176.094 -0.140 0.000 1.053 257 V CA 2.038 64.163 62.300 -0.290 0.000 1.027 257 V CB -1.151 30.354 31.823 -0.530 0.000 0.646 257 V HN 0.789 nan 8.190 nan 0.000 0.447 258 C N -0.421 118.837 119.300 -0.070 0.000 2.429 258 C HA -0.205 4.255 4.460 -0.000 0.000 0.277 258 C C 2.603 177.607 174.990 0.024 0.000 1.262 258 C CA 1.206 60.214 59.018 -0.016 0.000 1.733 258 C CB -1.189 26.561 27.740 0.017 0.000 2.010 258 C HN 0.658 nan 8.230 nan 0.000 0.483 259 F N 1.322 121.240 119.950 -0.054 0.000 2.095 259 F HA -0.074 4.452 4.527 -0.001 0.000 0.298 259 F C 1.956 177.755 175.800 -0.001 0.000 1.104 259 F CA 1.936 59.935 58.000 -0.001 0.000 1.232 259 F CB -0.482 38.559 39.000 0.068 0.000 0.987 259 F HN 0.162 nan 8.300 nan 0.000 0.475 260 L N -0.157 121.037 121.223 -0.049 0.000 2.201 260 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 260 L C 2.660 179.427 176.870 -0.172 0.000 1.105 260 L CA 0.915 55.674 54.840 -0.135 0.000 0.775 260 L CB -1.049 41.002 42.059 -0.013 0.000 0.913 260 L HN 0.276 nan 8.230 nan 0.000 0.440 261 A N -1.093 121.642 122.820 -0.142 0.000 2.067 261 A HA -0.042 4.277 4.320 -0.000 0.000 0.217 261 A C 1.537 179.037 177.584 -0.140 0.000 1.156 261 A CA 0.528 52.490 52.037 -0.124 0.000 0.683 261 A CB -0.167 18.775 19.000 -0.098 0.000 0.808 261 A HN 0.302 nan 8.150 nan 0.000 0.455 262 S N -0.208 115.386 115.700 -0.176 0.000 2.584 262 S HA 0.219 4.689 4.470 -0.000 0.000 0.273 262 S C 0.432 174.902 174.600 -0.217 0.000 1.311 262 S CA -0.475 57.623 58.200 -0.170 0.000 1.034 262 S CB 0.487 63.598 63.200 -0.148 0.000 0.939 262 S HN 0.346 nan 8.310 nan 0.000 0.513 263 D N 2.809 123.109 120.400 -0.167 0.000 2.311 263 D HA -0.094 4.546 4.640 -0.000 0.000 0.212 263 D C 1.579 177.759 176.300 -0.200 0.000 0.972 263 D CA 1.036 54.930 54.000 -0.177 0.000 0.887 263 D CB -0.107 40.614 40.800 -0.133 0.000 0.915 263 D HN 0.726 nan 8.370 nan 0.000 0.497 264 E N 0.044 120.124 120.200 -0.200 0.000 2.147 264 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 264 E C 1.295 177.704 176.600 -0.317 0.000 1.005 264 E CA 1.470 57.753 56.400 -0.196 0.000 0.810 264 E CB -0.006 29.595 29.700 -0.166 0.000 0.736 264 E HN 0.260 nan 8.360 nan 0.000 0.460 265 S N 0.361 115.735 115.700 -0.544 0.000 2.573 265 S HA 0.124 4.593 4.470 -0.000 0.000 0.244 265 S C 1.279 175.713 174.600 -0.276 0.000 0.984 265 S CA -0.496 57.371 58.200 -0.554 0.000 1.001 265 S CB 0.067 62.697 63.200 -0.950 0.000 0.788 265 S HN 0.256 nan 8.310 nan 0.000 0.456 266 R N 0.158 120.491 120.500 -0.278 0.000 2.170 266 R HA -0.153 4.186 4.340 -0.000 0.000 0.242 266 R C 0.243 176.325 176.300 -0.364 0.000 1.145 266 R CA 1.473 57.358 56.100 -0.357 0.000 0.984 266 R CB -0.643 29.357 30.300 -0.501 0.000 0.869 266 R HN 0.545 nan 8.270 nan 0.000 0.455 267 Y N 0.404 120.683 120.300 -0.035 0.000 2.660 267 Y HA 0.349 4.899 4.550 0.000 0.000 0.254 267 Y C -0.156 175.750 175.900 0.009 0.000 1.176 267 Y CA -0.938 57.156 58.100 -0.010 0.000 1.195 267 Y CB 1.141 39.601 38.460 -0.001 0.000 1.190 267 Y HN -0.186 nan 8.280 nan 0.000 0.535 268 V N 0.730 120.715 119.914 0.118 0.000 2.348 268 V HA 0.530 4.650 4.120 -0.000 0.000 0.270 268 V C 0.154 176.301 176.094 0.089 0.000 1.037 268 V CA -0.139 62.235 62.300 0.123 0.000 0.872 268 V CB 1.270 33.198 31.823 0.175 0.000 1.002 268 V HN 0.226 nan 8.190 nan 0.000 0.464 269 T N 2.956 117.562 114.554 0.086 0.000 2.942 269 T HA 0.576 4.926 4.350 -0.000 0.000 0.327 269 T C 0.510 175.243 174.700 0.054 0.000 1.360 269 T CA 0.599 62.735 62.100 0.060 0.000 1.055 269 T CB 1.405 70.300 68.868 0.046 0.000 1.261 269 T HN 1.482 nan 8.240 nan 0.000 0.485 270 G N 2.070 110.896 108.800 0.043 0.000 2.153 270 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.252 270 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.252 270 G C -0.139 174.795 174.900 0.057 0.000 0.994 270 G CA 0.415 45.538 45.100 0.038 0.000 0.698 270 G HN 0.924 nan 8.290 nan 0.000 0.521 271 L N 0.434 121.707 121.223 0.082 0.000 2.305 271 L HA 0.638 4.978 4.340 -0.000 0.000 0.281 271 L C 0.456 177.407 176.870 0.135 0.000 1.085 271 L CA -0.534 54.363 54.840 0.094 0.000 0.813 271 L CB 1.075 43.199 42.059 0.109 0.000 1.157 271 L HN 0.264 nan 8.230 nan 0.000 0.436 272 Q N 5.115 124.996 119.800 0.136 0.000 2.490 272 Q HA 0.211 4.550 4.340 -0.000 0.000 0.226 272 Q C -1.156 174.998 176.000 0.257 0.000 1.132 272 Q CA 0.009 55.946 55.803 0.224 0.000 0.928 272 Q CB 0.394 29.267 28.738 0.224 0.000 1.299 272 Q HN 0.494 nan 8.270 nan 0.000 0.528 273 F N 3.605 123.619 119.950 0.106 0.000 2.451 273 F HA 0.230 4.757 4.527 -0.000 0.000 0.356 273 F C -0.136 175.722 175.800 0.095 0.000 1.178 273 F CA -1.093 56.953 58.000 0.075 0.000 1.210 273 F CB 0.116 39.145 39.000 0.048 0.000 1.504 273 F HN 0.149 nan 8.300 nan 0.000 0.598 274 K N 3.984 124.627 120.400 0.404 0.000 2.379 274 K HA 0.359 4.679 4.320 -0.000 0.000 0.284 274 K C -0.636 176.162 176.600 0.329 0.000 1.044 274 K CA -0.256 56.221 56.287 0.317 0.000 0.974 274 K CB 1.202 33.808 32.500 0.177 0.000 0.962 274 K HN 0.260 nan 8.250 nan 0.000 0.474 275 V N 4.400 124.460 119.914 0.244 0.000 2.276 275 V HA 0.060 4.180 4.120 -0.000 0.000 0.268 275 V C -0.189 175.983 176.094 0.129 0.000 1.032 275 V CA -0.462 61.942 62.300 0.173 0.000 0.810 275 V CB 0.492 32.379 31.823 0.107 0.000 1.060 275 V HN 0.898 nan 8.190 nan 0.000 0.446 276 D N 2.864 123.333 120.400 0.115 0.000 2.525 276 D HA 0.194 4.833 4.640 -0.000 0.000 0.231 276 D C 1.016 177.362 176.300 0.078 0.000 1.216 276 D CA 0.285 54.344 54.000 0.099 0.000 0.813 276 D CB 0.665 41.525 40.800 0.100 0.000 1.108 276 D HN 0.655 nan 8.370 nan 0.000 0.524 277 A N 0.349 123.210 122.820 0.068 0.000 2.799 277 A HA 0.084 4.403 4.320 -0.000 0.000 0.287 277 A C 1.734 179.345 177.584 0.045 0.000 1.484 277 A CA 1.538 53.606 52.037 0.051 0.000 0.813 277 A CB -2.213 16.814 19.000 0.045 0.000 1.009 277 A HN 1.572 nan 8.150 nan 0.000 0.545 278 G N -3.159 105.669 108.800 0.047 0.000 2.143 278 G HA2 0.073 4.032 3.960 -0.000 0.000 0.249 278 G HA3 0.073 4.032 3.960 -0.000 0.000 0.249 278 G C 1.435 176.361 174.900 0.043 0.000 0.981 278 G CA 1.251 46.374 45.100 0.039 0.000 0.665 278 G HN 2.293 nan 8.290 nan 0.000 0.528 279 A N 0.134 122.987 122.820 0.055 0.000 1.884 279 A HA -0.069 4.250 4.320 -0.000 0.000 0.219 279 A C 2.443 180.055 177.584 0.047 0.000 1.197 279 A CA 2.588 54.662 52.037 0.061 0.000 0.637 279 A CB -0.378 18.668 19.000 0.077 0.000 0.827 279 A HN 0.581 nan 8.150 nan 0.000 0.450 280 M N -0.439 119.184 119.600 0.039 0.000 2.446 280 M HA -0.009 4.471 4.480 -0.000 0.000 0.263 280 M C 1.726 178.038 176.300 0.019 0.000 1.066 280 M CA 0.897 56.211 55.300 0.023 0.000 1.087 280 M CB -1.311 31.297 32.600 0.012 0.000 1.406 280 M HN 0.399 nan 8.290 nan 0.000 0.459 281 L N -0.642 120.595 121.223 0.023 0.000 2.552 281 L HA -0.112 4.228 4.340 -0.000 0.000 0.227 281 L C 1.745 178.627 176.870 0.020 0.000 1.146 281 L CA 0.603 55.454 54.840 0.018 0.000 0.858 281 L CB -0.386 41.683 42.059 0.018 0.000 0.969 281 L HN 0.256 nan 8.230 nan 0.000 0.451 282 K N -0.493 119.923 120.400 0.026 0.000 2.374 282 K HA 0.204 4.523 4.320 -0.000 0.000 0.196 282 K C 0.214 176.829 176.600 0.024 0.000 1.023 282 K CA 0.077 56.380 56.287 0.027 0.000 1.103 282 K CB 0.286 32.808 32.500 0.037 0.000 0.848 282 K HN 0.195 nan 8.250 nan 0.000 0.528 283 F N 0.000 119.962 119.950 0.020 0.000 2.286 283 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 283 F CA 0.000 58.010 58.000 0.016 0.000 1.383 283 F CB 0.000 39.011 39.000 0.019 0.000 1.145 283 F HN 0.000 nan 8.300 nan 0.000 0.574