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 3ghg_1_L DATA FIRST_RESID 5 DATA SEQUENCE RDNCCILDER FGSYCPTTCG IADFLSTYQT KVDKDLQSLE DILHQVENKT DATA SEQUENCE SEVKQLIKAI QLTYNPDESS KPNMIDAATL KSRKMLEEIM KYEASILTHD DATA SEQUENCE SSIRYLQEIY NSNNQKIVNL KEKVAQLEAQ CQEPCKDTVQ IHDITGKDcQ DATA SEQUENCE DIANKGAKQS GLYFIKPLKA NQQFLVYcEI DGSGNGWTVF QKRLDGSVDF DATA SEQUENCE KKNWIQYKEG FGHLSPTGTT EFWLGNEKIH LISTQSAIPY ALRVELEDWN DATA SEQUENCE GRTSTADYAM FKVGPEADKY RLTYAYFAGG DAGDAFDGFD FGDDPSDKFF DATA SEQUENCE TSHNGMQFST WDNDNDKFEG NcAEQDGSGW WMNKcHAGHL NGVYYQGGTY DATA SEQUENCE SKASTPNGYD NGIIWATWKT RWYSMKKTTM KIIPFNRLTI G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.302 176.300 0.004 0.000 0.893 5 R CA 0.000 56.100 56.100 0.001 0.000 0.921 5 R CB 0.000 30.302 30.300 0.004 0.000 0.687 6 D N -0.503 119.901 120.400 0.006 0.000 2.490 6 D HA -0.024 4.616 4.640 -0.000 0.000 0.244 6 D C -0.145 176.165 176.300 0.017 0.000 0.979 6 D CA 0.411 54.416 54.000 0.008 0.000 0.924 6 D CB -0.104 40.699 40.800 0.004 0.000 1.075 6 D HN 0.507 nan 8.370 nan 0.000 0.488 7 N N 0.896 119.605 118.700 0.015 0.000 3.298 7 N HA 0.244 4.984 4.740 -0.000 0.000 0.292 7 N C -0.742 174.780 175.510 0.020 0.000 1.271 7 N CA -0.731 52.331 53.050 0.020 0.000 1.184 7 N CB 0.150 38.646 38.487 0.015 0.000 1.452 7 N HN 0.279 nan 8.380 nan 0.000 0.534 8 C N 0.654 119.970 119.300 0.028 0.000 2.782 8 C HA 0.644 5.104 4.460 -0.000 0.000 0.328 8 C C -0.012 175.008 174.990 0.050 0.000 1.145 8 C CA -0.784 58.252 59.018 0.028 0.000 1.358 8 C CB 0.179 27.929 27.740 0.018 0.000 1.841 8 C HN 0.894 nan 8.230 nan 0.000 0.477 9 C N 5.507 124.838 119.300 0.051 0.000 1.753 9 C HA -0.100 4.360 4.460 -0.000 0.000 0.230 9 C C -0.421 174.664 174.990 0.158 0.000 0.818 9 C CA 0.727 59.792 59.018 0.078 0.000 3.187 9 C CB -2.158 25.632 27.740 0.083 0.000 1.812 9 C HN 0.806 nan 8.230 nan 0.000 0.261 10 I N 7.573 128.227 120.570 0.140 0.000 2.641 10 I HA 0.120 4.290 4.170 -0.000 0.000 0.275 10 I C 0.986 177.180 176.117 0.128 0.000 1.129 10 I CA -0.430 61.011 61.300 0.234 0.000 1.094 10 I CB 0.874 38.969 38.000 0.158 0.000 1.232 10 I HN 0.738 nan 8.210 nan 0.000 0.503 11 L N 3.164 124.355 121.223 -0.052 0.000 2.089 11 L HA -0.118 4.222 4.340 -0.000 0.000 0.213 11 L C 0.331 177.192 176.870 -0.013 0.000 1.079 11 L CA 2.003 56.675 54.840 -0.280 0.000 0.758 11 L CB 0.195 41.665 42.059 -0.982 0.000 0.891 11 L HN 0.571 nan 8.230 nan 0.000 0.433 12 D N -1.866 118.669 120.400 0.226 0.000 2.896 12 D HA 0.097 4.737 4.640 -0.000 0.000 0.241 12 D C 0.630 177.067 176.300 0.228 0.000 1.188 12 D CA -0.397 53.740 54.000 0.229 0.000 0.879 12 D CB 1.432 42.426 40.800 0.323 0.000 1.553 12 D HN -0.032 nan 8.370 nan 0.000 0.515 13 E N 2.383 122.658 120.200 0.125 0.000 2.118 13 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 13 E C 1.510 178.144 176.600 0.056 0.000 0.992 13 E CA 0.986 57.435 56.400 0.082 0.000 0.804 13 E CB 0.098 29.824 29.700 0.042 0.000 0.741 13 E HN 0.532 nan 8.360 nan 0.000 0.458 14 R N -0.793 119.721 120.500 0.023 0.000 2.148 14 R HA 0.022 4.361 4.340 -0.000 0.000 0.223 14 R C 2.140 178.345 176.300 -0.159 0.000 1.088 14 R CA 0.693 56.734 56.100 -0.098 0.000 0.985 14 R CB -0.160 30.022 30.300 -0.197 0.000 0.880 14 R HN 0.147 nan 8.270 nan 0.000 0.451 15 F N 0.045 120.008 119.950 0.021 0.000 2.473 15 F HA 0.164 4.691 4.527 -0.000 0.000 0.294 15 F C 1.449 177.171 175.800 -0.129 0.000 1.103 15 F CA 0.671 58.639 58.000 -0.053 0.000 1.442 15 F CB 0.554 39.520 39.000 -0.058 0.000 1.097 15 F HN 0.173 nan 8.300 nan 0.000 0.547 16 G N -0.036 108.828 108.800 0.108 0.000 2.631 16 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.504 16 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.504 16 G C -0.515 174.387 174.900 0.003 0.000 1.306 16 G CA -0.561 44.558 45.100 0.033 0.000 0.897 16 G HN 0.210 nan 8.290 nan 0.000 0.520 17 S N -0.638 115.072 115.700 0.016 0.000 2.546 17 S HA 0.394 4.864 4.470 -0.000 0.000 0.290 17 S C -0.100 174.493 174.600 -0.010 0.000 1.290 17 S CA 0.048 58.284 58.200 0.060 0.000 1.069 17 S CB -0.158 63.063 63.200 0.035 0.000 0.846 17 S HN 0.698 nan 8.310 nan 0.000 0.495 18 Y N 3.974 124.278 120.300 0.006 0.000 2.367 18 Y HA 0.370 4.920 4.550 -0.000 0.000 0.342 18 Y C 0.875 176.763 175.900 -0.020 0.000 0.979 18 Y CA -0.605 57.488 58.100 -0.011 0.000 1.161 18 Y CB 0.565 39.014 38.460 -0.019 0.000 1.155 18 Y HN 0.624 nan 8.280 nan 0.000 0.503 19 C N 5.121 124.460 119.300 0.065 0.000 2.349 19 C HA 0.554 5.014 4.460 -0.000 0.000 0.361 19 C C -1.668 173.340 174.990 0.030 0.000 1.189 19 C CA -1.381 57.654 59.018 0.030 0.000 2.155 19 C CB 0.545 28.280 27.740 -0.007 0.000 2.336 19 C HN 0.658 nan 8.230 nan 0.000 0.540 20 P HA 0.181 nan 4.420 nan 0.000 0.275 20 P C -0.244 177.052 177.300 -0.007 0.000 1.228 20 P CA 0.178 63.275 63.100 -0.004 0.000 0.786 20 P CB 0.333 32.014 31.700 -0.032 0.000 0.927 21 T N 0.124 114.677 114.554 -0.001 0.000 2.856 21 T HA 0.061 4.411 4.350 -0.000 0.000 0.306 21 T C 1.389 176.086 174.700 -0.004 0.000 1.062 21 T CA 0.291 62.388 62.100 -0.004 0.000 1.083 21 T CB -0.118 68.750 68.868 0.000 0.000 0.984 21 T HN 0.479 nan 8.240 nan 0.000 0.542 22 T N 2.100 116.652 114.554 -0.005 0.000 2.929 22 T HA -0.077 4.273 4.350 -0.000 0.000 0.271 22 T C 2.154 176.858 174.700 0.007 0.000 1.085 22 T CA 0.883 62.982 62.100 -0.002 0.000 1.125 22 T CB -0.696 68.170 68.868 -0.003 0.000 0.874 22 T HN 0.684 nan 8.240 nan 0.000 0.494 23 C N 1.800 121.105 119.300 0.008 0.000 3.440 23 C HA 0.151 4.611 4.460 -0.000 0.000 0.294 23 C C 3.253 178.259 174.990 0.027 0.000 1.261 23 C CA 0.755 59.783 59.018 0.016 0.000 1.783 23 C CB -1.453 26.294 27.740 0.012 0.000 2.126 23 C HN 0.635 nan 8.230 nan 0.000 0.460 24 G N -0.053 108.763 108.800 0.027 0.000 2.517 24 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.222 24 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.222 24 G C 1.403 176.341 174.900 0.064 0.000 1.109 24 G CA 1.163 46.289 45.100 0.043 0.000 0.746 24 G HN 0.510 nan 8.290 nan 0.000 0.576 25 I N 1.312 121.904 120.570 0.038 0.000 2.394 25 I HA 0.091 4.261 4.170 -0.000 0.000 0.251 25 I C 2.835 179.005 176.117 0.087 0.000 1.136 25 I CA 1.066 62.393 61.300 0.045 0.000 1.425 25 I CB -0.269 37.730 38.000 -0.002 0.000 1.079 25 I HN 0.157 nan 8.210 nan 0.000 0.425 26 A N -0.330 122.526 122.820 0.061 0.000 2.014 26 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 26 A C 2.001 179.627 177.584 0.068 0.000 1.163 26 A CA 1.637 53.707 52.037 0.055 0.000 0.652 26 A CB -0.872 18.148 19.000 0.033 0.000 0.808 26 A HN 0.588 nan 8.150 nan 0.000 0.449 27 D N -1.486 118.964 120.400 0.083 0.000 2.149 27 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 27 D C 1.567 177.931 176.300 0.106 0.000 0.972 27 D CA 1.158 55.206 54.000 0.080 0.000 0.835 27 D CB -0.290 40.558 40.800 0.079 0.000 0.966 27 D HN 0.345 nan 8.370 nan 0.000 0.476 28 F N 0.558 120.515 119.950 0.011 0.000 2.259 28 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 28 F C 1.987 177.807 175.800 0.033 0.000 1.088 28 F CA 0.610 58.623 58.000 0.020 0.000 1.358 28 F CB -0.101 38.898 39.000 -0.001 0.000 1.040 28 F HN 0.058 nan 8.300 nan 0.000 0.505 29 L N -0.630 120.687 121.223 0.158 0.000 2.046 29 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 29 L C 2.288 179.196 176.870 0.064 0.000 1.077 29 L CA 2.282 57.170 54.840 0.079 0.000 0.747 29 L CB -1.275 40.818 42.059 0.056 0.000 0.896 29 L HN 0.297 nan 8.230 nan 0.000 0.432 30 S N -0.983 114.737 115.700 0.034 0.000 2.423 30 S HA -0.141 4.328 4.470 -0.000 0.000 0.231 30 S C 1.787 176.374 174.600 -0.021 0.000 1.014 30 S CA 1.627 59.836 58.200 0.014 0.000 0.965 30 S CB -0.170 63.037 63.200 0.012 0.000 0.785 30 S HN 0.631 nan 8.310 nan 0.000 0.495 31 T N 0.579 115.085 114.554 -0.081 0.000 2.639 31 T HA -0.066 4.284 4.350 -0.000 0.000 0.261 31 T C 1.349 175.984 174.700 -0.109 0.000 1.053 31 T CA 1.538 63.548 62.100 -0.149 0.000 1.158 31 T CB -0.769 67.906 68.868 -0.321 0.000 0.863 31 T HN 0.495 nan 8.240 nan 0.000 0.413 32 Y N 2.525 122.656 120.300 -0.282 0.000 2.062 32 Y HA -0.350 4.200 4.550 -0.000 0.000 0.273 32 Y C 2.835 178.680 175.900 -0.090 0.000 1.206 32 Y CA 2.371 60.369 58.100 -0.170 0.000 1.125 32 Y CB -0.513 37.886 38.460 -0.102 0.000 0.951 32 Y HN 0.399 nan 8.280 nan 0.000 0.501 33 Q N -2.266 117.590 119.800 0.093 0.000 2.119 33 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 33 Q C 1.772 177.756 176.000 -0.026 0.000 0.972 33 Q CA 1.942 57.766 55.803 0.036 0.000 0.847 33 Q CB -0.605 28.166 28.738 0.057 0.000 0.903 33 Q HN 0.364 nan 8.270 nan 0.000 0.433 34 T N 0.735 115.268 114.554 -0.035 0.000 3.009 34 T HA -0.022 4.328 4.350 -0.000 0.000 0.258 34 T C 1.536 176.194 174.700 -0.072 0.000 1.063 34 T CA 1.159 63.231 62.100 -0.046 0.000 1.139 34 T CB 0.024 68.869 68.868 -0.038 0.000 0.890 34 T HN 0.216 nan 8.240 nan 0.000 0.471 35 K N 1.289 121.629 120.400 -0.100 0.000 2.280 35 K HA 0.021 4.341 4.320 -0.000 0.000 0.202 35 K C 1.603 178.114 176.600 -0.147 0.000 1.047 35 K CA 1.040 57.251 56.287 -0.126 0.000 0.942 35 K CB -0.283 32.121 32.500 -0.160 0.000 0.739 35 K HN 0.205 nan 8.250 nan 0.000 0.457 36 V N -0.455 119.358 119.914 -0.169 0.000 3.151 36 V HA 0.009 4.129 4.120 -0.000 0.000 0.241 36 V C 1.561 177.591 176.094 -0.106 0.000 1.173 36 V CA 0.986 63.180 62.300 -0.176 0.000 1.154 36 V CB 0.077 31.731 31.823 -0.282 0.000 0.898 36 V HN 0.276 nan 8.190 nan 0.000 0.473 37 D N 0.847 121.200 120.400 -0.080 0.000 2.144 37 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 37 D C 2.111 178.384 176.300 -0.044 0.000 0.984 37 D CA 1.410 55.380 54.000 -0.049 0.000 0.834 37 D CB 0.011 40.792 40.800 -0.033 0.000 0.955 37 D HN 0.318 nan 8.370 nan 0.000 0.465 38 K N 0.026 120.396 120.400 -0.049 0.000 2.009 38 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 38 K C 1.042 177.617 176.600 -0.042 0.000 1.049 38 K CA 1.794 58.055 56.287 -0.043 0.000 0.929 38 K CB -0.049 32.424 32.500 -0.045 0.000 0.714 38 K HN 0.060 nan 8.250 nan 0.000 0.440 39 D N 0.406 120.774 120.400 -0.053 0.000 2.347 39 D HA -0.045 4.595 4.640 -0.000 0.000 0.215 39 D C 1.659 177.934 176.300 -0.041 0.000 0.976 39 D CA 0.405 54.376 54.000 -0.048 0.000 0.884 39 D CB 0.229 40.993 40.800 -0.059 0.000 0.915 39 D HN 0.195 nan 8.370 nan 0.000 0.526 40 L N 0.051 121.249 121.223 -0.042 0.000 2.249 40 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 40 L C 2.016 178.875 176.870 -0.018 0.000 1.090 40 L CA 0.835 55.657 54.840 -0.030 0.000 0.802 40 L CB -0.352 41.687 42.059 -0.033 0.000 0.947 40 L HN 0.049 nan 8.230 nan 0.000 0.453 41 Q N -0.996 118.791 119.800 -0.021 0.000 2.224 41 Q HA -0.165 4.175 4.340 -0.000 0.000 0.203 41 Q C 2.393 178.384 176.000 -0.015 0.000 0.970 41 Q CA 1.472 57.265 55.803 -0.017 0.000 0.865 41 Q CB 0.064 28.789 28.738 -0.023 0.000 0.922 41 Q HN 0.288 nan 8.270 nan 0.000 0.445 42 S N 0.228 115.917 115.700 -0.017 0.000 2.371 42 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 42 S C 1.702 176.300 174.600 -0.003 0.000 1.029 42 S CA 0.576 58.768 58.200 -0.013 0.000 0.978 42 S CB 0.010 63.199 63.200 -0.019 0.000 0.833 42 S HN 0.253 nan 8.310 nan 0.000 0.466 43 L N 1.678 122.898 121.223 -0.005 0.000 2.291 43 L HA 0.159 4.499 4.340 -0.000 0.000 0.214 43 L C 2.168 179.048 176.870 0.016 0.000 1.120 43 L CA 1.455 56.296 54.840 0.002 0.000 0.799 43 L CB -0.486 41.570 42.059 -0.006 0.000 0.925 43 L HN 0.326 nan 8.230 nan 0.000 0.446 44 E N -0.924 119.288 120.200 0.019 0.000 2.047 44 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 44 E C 1.571 178.220 176.600 0.080 0.000 0.987 44 E CA 1.313 57.740 56.400 0.045 0.000 0.799 44 E CB 0.022 29.741 29.700 0.032 0.000 0.752 44 E HN 0.468 nan 8.360 nan 0.000 0.449 45 D N 0.658 121.083 120.400 0.041 0.000 2.085 45 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 45 D C 1.709 178.047 176.300 0.063 0.000 0.981 45 D CA 0.917 54.938 54.000 0.035 0.000 0.834 45 D CB -0.041 40.751 40.800 -0.013 0.000 0.992 45 D HN 0.063 nan 8.370 nan 0.000 0.457 46 I N 0.662 121.253 120.570 0.035 0.000 3.176 46 I HA -0.063 4.107 4.170 -0.000 0.000 0.275 46 I C 2.104 178.241 176.117 0.034 0.000 1.298 46 I CA 0.209 61.526 61.300 0.029 0.000 1.445 46 I CB -0.021 37.985 38.000 0.012 0.000 1.075 46 I HN 0.148 nan 8.210 nan 0.000 0.482 47 L N -0.113 121.136 121.223 0.044 0.000 2.298 47 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 47 L C 2.648 179.546 176.870 0.047 0.000 1.084 47 L CA 0.840 55.699 54.840 0.032 0.000 0.816 47 L CB -0.422 41.648 42.059 0.019 0.000 0.967 47 L HN 0.218 nan 8.230 nan 0.000 0.460 48 H N -0.349 118.716 119.070 -0.008 0.000 2.456 48 H HA -0.165 4.391 4.556 -0.000 0.000 0.296 48 H C 1.908 177.232 175.328 -0.007 0.000 1.079 48 H CA 1.802 57.846 56.048 -0.007 0.000 1.322 48 H CB 0.504 30.262 29.762 -0.007 0.000 1.388 48 H HN 0.409 nan 8.280 nan 0.000 0.538 49 Q N -0.138 119.761 119.800 0.165 0.000 2.163 49 Q HA 0.006 4.346 4.340 -0.000 0.000 0.198 49 Q C 2.461 178.485 176.000 0.040 0.000 0.954 49 Q CA 0.914 56.781 55.803 0.107 0.000 0.851 49 Q CB 0.128 28.909 28.738 0.071 0.000 0.928 49 Q HN 0.232 nan 8.270 nan 0.000 0.459 50 V N 1.311 121.239 119.914 0.022 0.000 2.809 50 V HA -0.183 3.937 4.120 -0.000 0.000 0.256 50 V C 1.928 178.011 176.094 -0.019 0.000 1.080 50 V CA 1.844 64.145 62.300 0.001 0.000 1.102 50 V CB -0.569 31.254 31.823 0.001 0.000 0.705 50 V HN 0.529 nan 8.190 nan 0.000 0.475 51 E N 0.736 120.911 120.200 -0.042 0.000 2.086 51 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 51 E C 1.877 178.425 176.600 -0.087 0.000 0.975 51 E CA 1.465 57.821 56.400 -0.074 0.000 0.813 51 E CB -0.699 28.933 29.700 -0.113 0.000 0.768 51 E HN 0.443 nan 8.360 nan 0.000 0.457 52 N N 0.695 119.331 118.700 -0.107 0.000 2.309 52 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 52 N C 1.320 176.811 175.510 -0.033 0.000 1.018 52 N CA 0.997 53.997 53.050 -0.084 0.000 0.876 52 N CB -0.063 38.387 38.487 -0.061 0.000 0.972 52 N HN 0.185 nan 8.380 nan 0.000 0.434 53 K N -0.718 119.671 120.400 -0.019 0.000 2.286 53 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 53 K C 1.442 178.033 176.600 -0.016 0.000 1.045 53 K CA 1.302 57.583 56.287 -0.010 0.000 0.935 53 K CB -0.020 32.476 32.500 -0.006 0.000 0.737 53 K HN 0.237 nan 8.250 nan 0.000 0.460 54 T N 0.174 114.713 114.554 -0.025 0.000 2.622 54 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 54 T C 1.834 176.522 174.700 -0.020 0.000 1.047 54 T CA 1.905 63.991 62.100 -0.024 0.000 1.159 54 T CB -0.314 68.536 68.868 -0.031 0.000 0.863 54 T HN 0.398 nan 8.240 nan 0.000 0.422 55 S N 1.359 117.045 115.700 -0.023 0.000 2.500 55 S HA -0.085 4.384 4.470 -0.000 0.000 0.239 55 S C 1.776 176.371 174.600 -0.010 0.000 0.989 55 S CA 1.153 59.343 58.200 -0.017 0.000 0.951 55 S CB -0.239 62.949 63.200 -0.019 0.000 0.759 55 S HN 0.535 nan 8.310 nan 0.000 0.523 56 E N 1.978 122.173 120.200 -0.008 0.000 2.014 56 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 56 E C 1.823 178.419 176.600 -0.006 0.000 0.980 56 E CA 1.236 57.634 56.400 -0.004 0.000 0.807 56 E CB -0.702 28.997 29.700 -0.002 0.000 0.770 56 E HN 0.235 nan 8.360 nan 0.000 0.451 57 V N 1.581 121.490 119.914 -0.008 0.000 2.626 57 V HA -0.168 3.952 4.120 -0.000 0.000 0.252 57 V C 2.452 178.540 176.094 -0.009 0.000 1.067 57 V CA 1.785 64.079 62.300 -0.009 0.000 1.081 57 V CB -0.600 31.216 31.823 -0.011 0.000 0.686 57 V HN 0.328 nan 8.190 nan 0.000 0.468 58 K N 0.266 120.660 120.400 -0.010 0.000 2.034 58 K HA -0.287 4.033 4.320 -0.000 0.000 0.214 58 K C 2.021 178.617 176.600 -0.006 0.000 1.051 58 K CA 2.221 58.503 56.287 -0.009 0.000 0.931 58 K CB -0.087 32.407 32.500 -0.010 0.000 0.715 58 K HN 0.539 nan 8.250 nan 0.000 0.446 59 Q N -0.233 119.564 119.800 -0.004 0.000 2.384 59 Q HA 0.101 4.441 4.340 -0.000 0.000 0.207 59 Q C 1.979 177.979 176.000 -0.000 0.000 0.904 59 Q CA -0.006 55.796 55.803 -0.001 0.000 0.933 59 Q CB 0.416 29.154 28.738 -0.001 0.000 1.077 59 Q HN 0.321 nan 8.270 nan 0.000 0.522 60 L N 0.189 121.410 121.223 -0.002 0.000 2.095 60 L HA -0.088 4.252 4.340 -0.000 0.000 0.204 60 L C 2.179 179.047 176.870 -0.003 0.000 1.080 60 L CA 0.935 55.774 54.840 -0.002 0.000 0.759 60 L CB -0.190 41.866 42.059 -0.005 0.000 0.914 60 L HN 0.263 nan 8.230 nan 0.000 0.439 61 I N 0.108 120.673 120.570 -0.007 0.000 2.286 61 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 61 I C 2.694 178.810 176.117 -0.000 0.000 1.115 61 I CA 1.398 62.692 61.300 -0.010 0.000 1.392 61 I CB -0.236 37.756 38.000 -0.013 0.000 1.065 61 I HN 0.295 nan 8.210 nan 0.000 0.418 62 K N 1.254 121.655 120.400 0.003 0.000 2.062 62 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 62 K C 2.141 178.750 176.600 0.015 0.000 1.051 62 K CA 1.373 57.666 56.287 0.010 0.000 0.941 62 K CB -0.040 32.464 32.500 0.007 0.000 0.719 62 K HN 0.255 nan 8.250 nan 0.000 0.440 63 A N 0.988 123.815 122.820 0.012 0.000 2.066 63 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 63 A C 1.842 179.439 177.584 0.022 0.000 1.157 63 A CA 0.866 52.912 52.037 0.015 0.000 0.670 63 A CB -0.195 18.811 19.000 0.010 0.000 0.804 63 A HN 0.279 nan 8.150 nan 0.000 0.453 64 I N -1.183 119.400 120.570 0.022 0.000 3.265 64 I HA -0.043 4.127 4.170 -0.000 0.000 0.282 64 I C 2.318 178.471 176.117 0.061 0.000 1.207 64 I CA 0.962 62.281 61.300 0.031 0.000 1.449 64 I CB -1.032 36.973 38.000 0.008 0.000 1.121 64 I HN 0.466 nan 8.210 nan 0.000 0.442 65 Q N 0.802 120.635 119.800 0.055 0.000 2.369 65 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 65 Q C 2.117 178.192 176.000 0.126 0.000 0.963 65 Q CA 0.830 56.695 55.803 0.104 0.000 0.894 65 Q CB 0.176 28.952 28.738 0.064 0.000 0.965 65 Q HN 0.334 nan 8.270 nan 0.000 0.475 66 L N -0.602 120.667 121.223 0.077 0.000 2.131 66 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 66 L C 1.922 178.825 176.870 0.054 0.000 1.087 66 L CA 1.715 56.588 54.840 0.055 0.000 0.767 66 L CB -0.300 41.779 42.059 0.034 0.000 0.917 66 L HN 0.098 nan 8.230 nan 0.000 0.441 67 T N -1.795 112.800 114.554 0.068 0.000 3.023 67 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 67 T C 1.537 176.291 174.700 0.091 0.000 1.093 67 T CA 1.068 63.205 62.100 0.062 0.000 1.129 67 T CB -0.366 68.536 68.868 0.056 0.000 0.899 67 T HN 0.400 nan 8.240 nan 0.000 0.491 68 Y N 2.574 122.873 120.300 -0.001 0.000 2.314 68 Y HA 0.011 4.561 4.550 -0.000 0.000 0.293 68 Y C 0.400 176.300 175.900 -0.001 0.000 1.129 68 Y CA 0.157 58.257 58.100 -0.001 0.000 1.201 68 Y CB -0.548 37.912 38.460 -0.001 0.000 0.999 68 Y HN 0.313 nan 8.280 nan 0.000 0.541 69 N N -1.186 117.443 118.700 -0.119 0.000 5.558 69 N HA -0.160 4.580 4.740 -0.000 0.000 0.377 69 N C -2.858 172.506 175.510 -0.244 0.000 1.295 69 N CA 0.088 53.029 53.050 -0.183 0.000 2.509 69 N CB -1.239 37.123 38.487 -0.208 0.000 0.579 69 N HN 0.105 nan 8.380 nan 0.000 0.690 70 P HA 0.171 nan 4.420 nan 0.000 0.274 70 P C -0.777 176.436 177.300 -0.146 0.000 1.246 70 P CA 0.110 63.157 63.100 -0.088 0.000 0.795 70 P CB 0.446 32.123 31.700 -0.039 0.000 1.006 71 D N 0.378 120.736 120.400 -0.070 0.000 2.363 71 D HA 0.043 4.683 4.640 -0.000 0.000 0.240 71 D C 0.337 176.605 176.300 -0.052 0.000 1.236 71 D CA 0.420 54.385 54.000 -0.058 0.000 0.927 71 D CB -0.184 40.627 40.800 0.018 0.000 1.150 71 D HN 0.326 nan 8.370 nan 0.000 0.458 72 E N -1.012 119.164 120.200 -0.041 0.000 2.320 72 E HA -0.163 4.187 4.350 -0.000 0.000 0.234 72 E C -0.962 175.611 176.600 -0.046 0.000 1.183 72 E CA 0.346 56.726 56.400 -0.032 0.000 0.713 72 E CB -1.473 28.216 29.700 -0.019 0.000 1.226 72 E HN 0.189 nan 8.360 nan 0.000 0.382 73 S N 0.284 115.944 115.700 -0.067 0.000 2.505 73 S HA 0.377 4.847 4.470 -0.000 0.000 0.276 73 S C 0.136 174.707 174.600 -0.048 0.000 1.274 73 S CA -0.301 57.856 58.200 -0.071 0.000 1.053 73 S CB 1.595 64.730 63.200 -0.108 0.000 0.919 73 S HN 0.289 nan 8.310 nan 0.000 0.490 74 S N 2.760 118.437 115.700 -0.039 0.000 2.525 74 S HA 0.663 5.133 4.470 -0.000 0.000 0.290 74 S C -0.778 173.806 174.600 -0.027 0.000 1.152 74 S CA -0.712 57.472 58.200 -0.028 0.000 1.072 74 S CB 0.388 63.574 63.200 -0.022 0.000 1.027 74 S HN 0.700 nan 8.310 nan 0.000 0.500 75 K N 4.399 124.786 120.400 -0.022 0.000 2.609 75 K HA 0.270 4.590 4.320 -0.000 0.000 0.261 75 K C -3.368 173.224 176.600 -0.014 0.000 0.945 75 K CA -1.147 55.129 56.287 -0.019 0.000 0.898 75 K CB 1.043 33.529 32.500 -0.023 0.000 1.349 75 K HN 0.389 nan 8.250 nan 0.000 0.420 76 P HA 0.103 nan 4.420 nan 0.000 0.267 76 P C -0.252 177.043 177.300 -0.007 0.000 1.200 76 P CA 0.444 63.539 63.100 -0.008 0.000 0.772 76 P CB 0.296 31.992 31.700 -0.007 0.000 0.855 77 N N 1.471 120.168 118.700 -0.005 0.000 2.721 77 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 77 N C -0.435 175.072 175.510 -0.006 0.000 1.072 77 N CA 0.375 53.422 53.050 -0.004 0.000 0.710 77 N CB -1.101 37.384 38.487 -0.003 0.000 0.993 77 N HN 0.355 nan 8.380 nan 0.000 0.547 78 M N 1.107 120.703 119.600 -0.007 0.000 2.842 78 M HA -0.013 4.467 4.480 -0.000 0.000 0.314 78 M C 1.361 177.658 176.300 -0.004 0.000 1.646 78 M CA 0.104 55.399 55.300 -0.008 0.000 1.484 78 M CB -0.643 31.950 32.600 -0.010 0.000 1.727 78 M HN 0.217 nan 8.290 nan 0.000 0.468 79 I N 2.493 123.062 120.570 -0.003 0.000 2.229 79 I HA -0.401 3.769 4.170 -0.000 0.000 0.250 79 I C 1.992 178.109 176.117 -0.000 0.000 1.096 79 I CA 1.927 63.227 61.300 -0.001 0.000 1.358 79 I CB -0.569 37.431 38.000 0.001 0.000 1.047 79 I HN 0.603 nan 8.210 nan 0.000 0.422 80 D N 0.848 121.248 120.400 -0.000 0.000 2.097 80 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 80 D C 2.137 178.436 176.300 -0.002 0.000 0.984 80 D CA 1.563 55.562 54.000 -0.000 0.000 0.826 80 D CB -0.874 39.926 40.800 0.000 0.000 0.973 80 D HN 0.363 nan 8.370 nan 0.000 0.460 81 A N 1.054 123.872 122.820 -0.003 0.000 2.015 81 A HA 0.165 4.485 4.320 -0.000 0.000 0.219 81 A C 2.401 179.983 177.584 -0.003 0.000 1.163 81 A CA 2.079 54.113 52.037 -0.004 0.000 0.646 81 A CB -0.734 18.262 19.000 -0.005 0.000 0.806 81 A HN 0.373 nan 8.150 nan 0.000 0.448 82 A N -0.768 122.051 122.820 -0.003 0.000 1.855 82 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 82 A C 2.178 179.761 177.584 -0.001 0.000 1.191 82 A CA 2.089 54.125 52.037 -0.002 0.000 0.613 82 A CB -1.108 17.892 19.000 -0.001 0.000 0.829 82 A HN 0.410 nan 8.150 nan 0.000 0.442 83 T N 0.126 114.680 114.554 -0.001 0.000 3.113 83 T HA 0.105 4.455 4.350 -0.000 0.000 0.256 83 T C 1.638 176.338 174.700 -0.001 0.000 1.131 83 T CA 0.764 62.864 62.100 0.000 0.000 1.074 83 T CB -0.158 68.710 68.868 0.001 0.000 0.944 83 T HN 0.397 nan 8.240 nan 0.000 0.516 84 L N 0.756 121.977 121.223 -0.002 0.000 2.023 84 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 84 L C 2.296 179.164 176.870 -0.004 0.000 1.073 84 L CA 1.303 56.141 54.840 -0.003 0.000 0.745 84 L CB -0.153 41.904 42.059 -0.004 0.000 0.900 84 L HN -0.056 nan 8.230 nan 0.000 0.435 85 K N 0.177 120.575 120.400 -0.003 0.000 2.074 85 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 85 K C 2.125 178.723 176.600 -0.002 0.000 1.048 85 K CA 1.820 58.105 56.287 -0.003 0.000 0.926 85 K CB -0.749 31.750 32.500 -0.002 0.000 0.713 85 K HN 0.365 nan 8.250 nan 0.000 0.444 86 S N 0.580 116.279 115.700 -0.001 0.000 2.395 86 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 86 S C 1.979 176.579 174.600 -0.001 0.000 1.027 86 S CA 0.614 58.815 58.200 0.000 0.000 0.965 86 S CB 0.014 63.215 63.200 0.002 0.000 0.812 86 S HN 0.319 nan 8.310 nan 0.000 0.482 87 R N 1.649 122.147 120.500 -0.003 0.000 2.092 87 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 87 R C 1.848 178.142 176.300 -0.010 0.000 1.119 87 R CA 1.200 57.297 56.100 -0.005 0.000 0.970 87 R CB -0.059 30.238 30.300 -0.005 0.000 0.864 87 R HN 0.264 nan 8.270 nan 0.000 0.440 88 K N -0.314 120.079 120.400 -0.011 0.000 2.155 88 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 88 K C 2.087 178.675 176.600 -0.019 0.000 1.052 88 K CA 0.995 57.272 56.287 -0.016 0.000 0.948 88 K CB 0.033 32.525 32.500 -0.013 0.000 0.728 88 K HN 0.212 nan 8.250 nan 0.000 0.448 89 M N 0.729 120.321 119.600 -0.013 0.000 2.254 89 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 89 M C 2.237 178.527 176.300 -0.017 0.000 1.066 89 M CA 1.129 56.421 55.300 -0.012 0.000 1.123 89 M CB -0.519 32.080 32.600 -0.001 0.000 1.388 89 M HN 0.203 nan 8.290 nan 0.000 0.425 90 L N 0.020 121.235 121.223 -0.013 0.000 2.395 90 L HA -0.057 4.283 4.340 -0.000 0.000 0.218 90 L C 2.286 179.138 176.870 -0.031 0.000 1.130 90 L CA 1.034 55.867 54.840 -0.012 0.000 0.826 90 L CB -0.364 41.694 42.059 -0.002 0.000 0.941 90 L HN 0.208 nan 8.230 nan 0.000 0.451 91 E N 1.614 121.791 120.200 -0.038 0.000 2.265 91 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 91 E C 1.374 177.921 176.600 -0.089 0.000 0.996 91 E CA 1.370 57.740 56.400 -0.050 0.000 0.832 91 E CB -0.043 29.633 29.700 -0.040 0.000 0.756 91 E HN 0.878 nan 8.360 nan 0.000 0.491 92 E N 0.930 121.057 120.200 -0.121 0.000 2.438 92 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 92 E C 1.690 178.041 176.600 -0.414 0.000 1.110 92 E CA 0.206 56.475 56.400 -0.218 0.000 0.893 92 E CB -0.721 28.860 29.700 -0.198 0.000 0.990 92 E HN 0.355 nan 8.360 nan 0.000 0.490 93 I N -3.051 117.349 120.570 -0.284 0.000 3.251 93 I HA -0.018 4.152 4.170 -0.000 0.000 0.277 93 I C 1.839 177.842 176.117 -0.190 0.000 1.268 93 I CA 0.373 61.503 61.300 -0.283 0.000 1.449 93 I CB -0.063 37.913 38.000 -0.040 0.000 1.083 93 I HN -0.017 nan 8.210 nan 0.000 0.464 94 M N 1.196 120.701 119.600 -0.157 0.000 2.213 94 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 94 M C 2.094 178.346 176.300 -0.080 0.000 1.062 94 M CA 1.662 56.911 55.300 -0.085 0.000 1.105 94 M CB -0.887 31.672 32.600 -0.069 0.000 1.385 94 M HN 0.379 nan 8.290 nan 0.000 0.417 95 K N -0.822 119.475 120.400 -0.171 0.000 2.147 95 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 95 K C 1.759 178.421 176.600 0.104 0.000 1.049 95 K CA 1.364 57.597 56.287 -0.091 0.000 0.936 95 K CB -0.180 32.213 32.500 -0.179 0.000 0.722 95 K HN 0.464 nan 8.250 nan 0.000 0.446 96 Y N -0.200 120.113 120.300 0.021 0.000 2.475 96 Y HA -0.034 4.516 4.550 -0.000 0.000 0.289 96 Y C 2.057 177.975 175.900 0.030 0.000 1.121 96 Y CA -0.206 57.913 58.100 0.033 0.000 1.257 96 Y CB 0.267 38.745 38.460 0.031 0.000 1.026 96 Y HN 0.045 nan 8.280 nan 0.000 0.555 97 E N 0.946 121.229 120.200 0.139 0.000 2.208 97 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 97 E C 2.143 178.779 176.600 0.061 0.000 0.988 97 E CA 0.864 57.312 56.400 0.080 0.000 0.828 97 E CB -0.039 29.685 29.700 0.039 0.000 0.763 97 E HN 0.379 nan 8.360 nan 0.000 0.478 98 A N -0.379 122.476 122.820 0.058 0.000 1.970 98 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 98 A C 2.182 179.790 177.584 0.040 0.000 1.170 98 A CA 1.217 53.276 52.037 0.036 0.000 0.645 98 A CB -0.244 18.770 19.000 0.023 0.000 0.816 98 A HN 0.172 nan 8.150 nan 0.000 0.447 99 S N -0.010 115.745 115.700 0.092 0.000 2.507 99 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 99 S C 1.488 176.135 174.600 0.080 0.000 0.988 99 S CA 0.869 59.120 58.200 0.084 0.000 0.944 99 S CB -0.378 62.945 63.200 0.206 0.000 0.762 99 S HN 0.437 nan 8.310 nan 0.000 0.526 100 I N 1.190 121.806 120.570 0.077 0.000 2.454 100 I HA -0.102 4.068 4.170 -0.000 0.000 0.254 100 I C 1.674 177.811 176.117 0.034 0.000 1.156 100 I CA 0.910 62.247 61.300 0.061 0.000 1.433 100 I CB -0.574 37.457 38.000 0.052 0.000 1.082 100 I HN 0.216 nan 8.210 nan 0.000 0.432 101 L N -0.565 120.664 121.223 0.010 0.000 2.023 101 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 101 L C 2.695 179.544 176.870 -0.034 0.000 1.073 101 L CA 2.180 57.014 54.840 -0.009 0.000 0.745 101 L CB -1.615 40.435 42.059 -0.016 0.000 0.900 101 L HN 0.363 nan 8.230 nan 0.000 0.435 102 T N -3.708 110.791 114.554 -0.093 0.000 2.668 102 T HA -0.172 4.178 4.350 -0.000 0.000 0.262 102 T C 1.918 176.525 174.700 -0.155 0.000 1.045 102 T CA 1.332 63.321 62.100 -0.185 0.000 1.152 102 T CB -0.565 68.084 68.868 -0.365 0.000 0.864 102 T HN 0.240 nan 8.240 nan 0.000 0.419 103 H N 1.658 120.741 119.070 0.022 0.000 2.329 103 H HA 0.110 4.666 4.556 -0.000 0.000 0.306 103 H C 2.275 177.617 175.328 0.023 0.000 1.062 103 H CA 1.558 57.619 56.048 0.021 0.000 1.364 103 H CB -0.656 29.112 29.762 0.009 0.000 1.409 103 H HN 0.408 nan 8.280 nan 0.000 0.519 104 D N 0.552 121.041 120.400 0.148 0.000 2.092 104 D HA -0.109 4.531 4.640 -0.000 0.000 0.193 104 D C 2.119 178.459 176.300 0.066 0.000 0.994 104 D CA 1.575 55.628 54.000 0.090 0.000 0.828 104 D CB -0.319 40.522 40.800 0.068 0.000 0.963 104 D HN 0.136 nan 8.370 nan 0.000 0.450 105 S N -0.562 115.170 115.700 0.054 0.000 2.522 105 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 105 S C 1.626 176.261 174.600 0.057 0.000 0.986 105 S CA 0.288 58.514 58.200 0.044 0.000 0.929 105 S CB -0.007 63.209 63.200 0.027 0.000 0.769 105 S HN 0.137 nan 8.310 nan 0.000 0.529 106 S N 1.153 116.897 115.700 0.073 0.000 2.803 106 S HA 0.201 4.671 4.470 -0.000 0.000 0.226 106 S C 1.296 175.981 174.600 0.142 0.000 0.962 106 S CA -0.160 58.106 58.200 0.109 0.000 0.968 106 S CB -0.604 62.664 63.200 0.114 0.000 0.786 106 S HN 0.566 nan 8.310 nan 0.000 0.527 107 I N 1.435 122.064 120.570 0.099 0.000 2.406 107 I HA -0.111 4.059 4.170 -0.000 0.000 0.249 107 I C 1.989 178.154 176.117 0.080 0.000 1.122 107 I CA 0.953 62.297 61.300 0.074 0.000 1.431 107 I CB -0.076 37.952 38.000 0.047 0.000 1.087 107 I HN 0.303 nan 8.210 nan 0.000 0.424 108 R N 0.061 120.618 120.500 0.094 0.000 2.237 108 R HA -0.187 4.153 4.340 -0.000 0.000 0.219 108 R C 1.831 178.223 176.300 0.154 0.000 1.080 108 R CA 1.171 57.330 56.100 0.098 0.000 0.995 108 R CB -1.920 28.427 30.300 0.079 0.000 0.875 108 R HN 0.449 nan 8.270 nan 0.000 0.462 109 Y N 1.499 121.816 120.300 0.028 0.000 2.090 109 Y HA -0.012 4.538 4.550 -0.000 0.000 0.274 109 Y C 1.780 177.704 175.900 0.041 0.000 1.110 109 Y CA 1.124 59.243 58.100 0.031 0.000 1.092 109 Y CB -0.563 37.913 38.460 0.027 0.000 0.992 109 Y HN -0.046 nan 8.280 nan 0.000 0.479 110 L N 0.649 121.736 121.223 -0.227 0.000 2.187 110 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 110 L C 2.425 179.239 176.870 -0.093 0.000 1.100 110 L CA 1.742 56.401 54.840 -0.301 0.000 0.765 110 L CB -1.048 40.888 42.059 -0.204 0.000 0.904 110 L HN 0.453 nan 8.230 nan 0.000 0.437 111 Q N -0.217 119.575 119.800 -0.013 0.000 2.083 111 Q HA -0.212 4.128 4.340 -0.000 0.000 0.198 111 Q C 2.036 178.105 176.000 0.116 0.000 0.969 111 Q CA 1.370 57.203 55.803 0.050 0.000 0.838 111 Q CB 0.186 28.948 28.738 0.041 0.000 0.900 111 Q HN 0.407 nan 8.270 nan 0.000 0.436 112 E N 0.940 121.188 120.200 0.080 0.000 2.046 112 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 112 E C 1.938 178.572 176.600 0.056 0.000 0.982 112 E CA 0.729 57.176 56.400 0.077 0.000 0.800 112 E CB -0.582 29.169 29.700 0.086 0.000 0.756 112 E HN 0.370 nan 8.360 nan 0.000 0.449 113 I N 0.066 120.651 120.570 0.025 0.000 2.248 113 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 113 I C 2.086 178.214 176.117 0.020 0.000 1.107 113 I CA 1.664 62.959 61.300 -0.009 0.000 1.373 113 I CB -0.206 37.721 38.000 -0.122 0.000 1.055 113 I HN 0.266 nan 8.210 nan 0.000 0.418 114 Y N 2.025 122.280 120.300 -0.075 0.000 2.092 114 Y HA -0.285 4.264 4.550 -0.000 0.000 0.282 114 Y C 2.190 178.071 175.900 -0.032 0.000 1.126 114 Y CA 2.424 60.492 58.100 -0.054 0.000 1.111 114 Y CB -0.911 37.517 38.460 -0.055 0.000 0.987 114 Y HN 0.215 nan 8.280 nan 0.000 0.489 115 N N -0.385 118.280 118.700 -0.060 0.000 2.272 115 N HA -0.196 4.544 4.740 -0.000 0.000 0.185 115 N C 1.931 177.348 175.510 -0.154 0.000 1.014 115 N CA 1.249 54.196 53.050 -0.172 0.000 0.870 115 N CB -0.216 38.284 38.487 0.022 0.000 0.975 115 N HN 0.528 nan 8.380 nan 0.000 0.433 116 S N 0.306 115.952 115.700 -0.090 0.000 2.395 116 S HA -0.042 4.428 4.470 -0.000 0.000 0.225 116 S C 1.556 176.096 174.600 -0.100 0.000 1.027 116 S CA 0.677 58.836 58.200 -0.069 0.000 0.965 116 S CB -0.383 62.802 63.200 -0.024 0.000 0.812 116 S HN 0.295 nan 8.310 nan 0.000 0.482 117 N N 1.959 120.581 118.700 -0.130 0.000 2.272 117 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 117 N C 1.155 176.559 175.510 -0.178 0.000 1.014 117 N CA 1.302 54.271 53.050 -0.135 0.000 0.870 117 N CB -0.239 38.174 38.487 -0.123 0.000 0.975 117 N HN 0.477 nan 8.380 nan 0.000 0.433 118 N N 1.183 119.723 118.700 -0.267 0.000 2.132 118 N HA -0.076 4.664 4.740 -0.000 0.000 0.187 118 N C 1.602 177.032 175.510 -0.134 0.000 1.038 118 N CA 0.835 53.746 53.050 -0.232 0.000 0.846 118 N CB -0.498 37.796 38.487 -0.321 0.000 1.012 118 N HN 0.220 nan 8.380 nan 0.000 0.429 119 Q N 0.731 120.462 119.800 -0.114 0.000 2.173 119 Q HA -0.123 4.217 4.340 -0.000 0.000 0.208 119 Q C 1.717 177.683 176.000 -0.057 0.000 0.989 119 Q CA 1.310 57.071 55.803 -0.069 0.000 0.872 119 Q CB 0.052 28.758 28.738 -0.054 0.000 0.909 119 Q HN 0.216 nan 8.270 nan 0.000 0.420 120 K N 0.315 120.676 120.400 -0.063 0.000 2.026 120 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 120 K C 2.001 178.575 176.600 -0.045 0.000 1.048 120 K CA 1.098 57.356 56.287 -0.048 0.000 0.929 120 K CB -0.178 32.294 32.500 -0.047 0.000 0.713 120 K HN 0.295 nan 8.250 nan 0.000 0.439 121 I N 0.356 120.892 120.570 -0.057 0.000 2.286 121 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 121 I C 2.325 178.419 176.117 -0.038 0.000 1.104 121 I CA 0.436 61.708 61.300 -0.046 0.000 1.397 121 I CB -0.167 37.800 38.000 -0.055 0.000 1.072 121 I HN -0.140 nan 8.210 nan 0.000 0.417 122 V N 1.569 121.457 119.914 -0.042 0.000 2.363 122 V HA -0.379 3.741 4.120 -0.000 0.000 0.254 122 V C 2.039 178.117 176.094 -0.025 0.000 1.074 122 V CA 2.465 64.746 62.300 -0.032 0.000 1.069 122 V CB -0.695 31.108 31.823 -0.034 0.000 0.659 122 V HN 0.489 nan 8.190 nan 0.000 0.455 123 N N -0.772 117.913 118.700 -0.026 0.000 2.188 123 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 123 N C 1.403 176.903 175.510 -0.017 0.000 1.018 123 N CA 1.240 54.279 53.050 -0.020 0.000 0.858 123 N CB -0.285 38.191 38.487 -0.019 0.000 0.989 123 N HN 0.438 nan 8.380 nan 0.000 0.426 124 L N 0.903 122.115 121.223 -0.020 0.000 2.072 124 L HA 0.041 4.380 4.340 -0.000 0.000 0.205 124 L C 1.848 178.709 176.870 -0.014 0.000 1.079 124 L CA 1.669 56.499 54.840 -0.016 0.000 0.752 124 L CB -0.236 41.812 42.059 -0.018 0.000 0.906 124 L HN -0.008 nan 8.230 nan 0.000 0.436 125 K N -0.686 119.705 120.400 -0.016 0.000 2.217 125 K HA -0.183 4.137 4.320 -0.000 0.000 0.202 125 K C 2.007 178.600 176.600 -0.012 0.000 1.051 125 K CA 1.079 57.358 56.287 -0.013 0.000 0.952 125 K CB 0.071 32.563 32.500 -0.015 0.000 0.736 125 K HN 0.459 nan 8.250 nan 0.000 0.453 126 E N 0.676 120.868 120.200 -0.013 0.000 2.208 126 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 126 E C 1.185 177.780 176.600 -0.009 0.000 0.988 126 E CA 1.093 57.486 56.400 -0.011 0.000 0.828 126 E CB 0.289 29.982 29.700 -0.012 0.000 0.763 126 E HN 0.145 nan 8.360 nan 0.000 0.478 127 K N -0.423 119.972 120.400 -0.009 0.000 2.356 127 K HA 0.057 4.377 4.320 -0.000 0.000 0.195 127 K C 1.826 178.422 176.600 -0.007 0.000 1.037 127 K CA 0.191 56.473 56.287 -0.008 0.000 1.014 127 K CB 0.636 33.131 32.500 -0.008 0.000 0.815 127 K HN -0.029 nan 8.250 nan 0.000 0.507 128 V N 1.198 121.108 119.914 -0.008 0.000 2.379 128 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 128 V C 2.240 178.330 176.094 -0.006 0.000 1.044 128 V CA 2.069 64.364 62.300 -0.007 0.000 1.036 128 V CB -0.401 31.418 31.823 -0.007 0.000 0.664 128 V HN 0.317 nan 8.190 nan 0.000 0.453 129 A N -0.861 121.955 122.820 -0.007 0.000 1.969 129 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 129 A C 2.153 179.734 177.584 -0.006 0.000 1.169 129 A CA 1.578 53.612 52.037 -0.006 0.000 0.635 129 A CB -0.390 18.606 19.000 -0.006 0.000 0.810 129 A HN 0.626 nan 8.150 nan 0.000 0.445 130 Q N -1.154 118.643 119.800 -0.006 0.000 2.230 130 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 130 Q C 2.004 178.000 176.000 -0.005 0.000 0.963 130 Q CA 1.143 56.943 55.803 -0.006 0.000 0.866 130 Q CB -0.242 28.493 28.738 -0.006 0.000 0.931 130 Q HN 0.651 nan 8.270 nan 0.000 0.452 131 L N 1.047 122.267 121.223 -0.005 0.000 1.982 131 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 131 L C 2.254 179.121 176.870 -0.005 0.000 1.078 131 L CA 2.048 56.885 54.840 -0.005 0.000 0.749 131 L CB -0.706 41.350 42.059 -0.005 0.000 0.894 131 L HN 0.168 nan 8.230 nan 0.000 0.436 132 E N -0.330 119.867 120.200 -0.005 0.000 2.196 132 E HA -0.411 3.939 4.350 -0.000 0.000 0.222 132 E C 1.947 178.544 176.600 -0.005 0.000 1.072 132 E CA 2.125 58.523 56.400 -0.005 0.000 0.902 132 E CB -0.428 29.270 29.700 -0.005 0.000 0.780 132 E HN 0.665 nan 8.360 nan 0.000 0.467 133 A N 0.477 123.294 122.820 -0.005 0.000 1.978 133 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 133 A C 2.075 179.655 177.584 -0.006 0.000 1.170 133 A CA 1.721 53.755 52.037 -0.005 0.000 0.636 133 A CB -0.415 18.582 19.000 -0.005 0.000 0.810 133 A HN 0.373 nan 8.150 nan 0.000 0.448 134 Q N -0.666 119.131 119.800 -0.005 0.000 2.167 134 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 134 Q C 0.946 176.943 176.000 -0.006 0.000 0.970 134 Q CA 1.087 56.887 55.803 -0.006 0.000 0.855 134 Q CB -0.736 27.999 28.738 -0.005 0.000 0.911 134 Q HN 0.641 nan 8.270 nan 0.000 0.438 135 C N 2.378 121.675 119.300 -0.005 0.000 2.582 135 C HA 0.313 4.773 4.460 -0.000 0.000 0.477 135 C C 1.054 176.041 174.990 -0.005 0.000 1.221 135 C CA -0.542 58.473 59.018 -0.005 0.000 1.572 135 C CB -0.629 27.108 27.740 -0.005 0.000 1.866 135 C HN 0.307 nan 8.230 nan 0.000 0.594 136 Q N 0.086 119.883 119.800 -0.006 0.000 2.164 136 Q HA 0.197 4.537 4.340 -0.000 0.000 0.226 136 Q C 0.219 176.215 176.000 -0.007 0.000 0.813 136 Q CA 0.246 56.045 55.803 -0.006 0.000 0.978 136 Q CB 0.986 29.721 28.738 -0.006 0.000 1.149 136 Q HN 0.650 nan 8.270 nan 0.000 0.489 137 E N 2.303 122.499 120.200 -0.008 0.000 2.214 137 E HA 0.410 4.760 4.350 -0.000 0.000 0.274 137 E C -1.935 174.660 176.600 -0.009 0.000 0.977 137 E CA -1.577 54.818 56.400 -0.009 0.000 0.827 137 E CB 1.445 31.139 29.700 -0.010 0.000 1.130 137 E HN 0.051 nan 8.360 nan 0.000 0.394 138 P HA 0.266 nan 4.420 nan 0.000 0.280 138 P C -0.247 177.048 177.300 -0.010 0.000 1.272 138 P CA -0.548 62.547 63.100 -0.009 0.000 0.819 138 P CB 0.628 32.322 31.700 -0.010 0.000 1.122 139 C N 1.026 120.321 119.300 -0.009 0.000 2.563 139 C HA 0.021 4.481 4.460 -0.000 0.000 0.411 139 C C 1.112 176.095 174.990 -0.012 0.000 1.386 139 C CA 0.235 59.248 59.018 -0.009 0.000 1.703 139 C CB -1.474 26.262 27.740 -0.007 0.000 2.596 139 C HN 0.440 nan 8.230 nan 0.000 0.605 140 K N 2.657 123.049 120.400 -0.013 0.000 2.363 140 K HA 0.136 4.456 4.320 -0.000 0.000 0.289 140 K C -0.007 176.583 176.600 -0.017 0.000 1.063 140 K CA 0.354 56.631 56.287 -0.016 0.000 0.967 140 K CB 0.093 32.584 32.500 -0.016 0.000 0.987 140 K HN 0.574 nan 8.250 nan 0.000 0.473 141 D N 1.537 121.925 120.400 -0.020 0.000 2.256 141 D HA 0.041 4.681 4.640 -0.000 0.000 0.250 141 D C 0.917 177.202 176.300 -0.026 0.000 1.093 141 D CA -0.211 53.777 54.000 -0.020 0.000 0.882 141 D CB 1.344 42.132 40.800 -0.020 0.000 1.185 141 D HN 0.608 nan 8.370 nan 0.000 0.437 142 T N -0.008 114.534 114.554 -0.021 0.000 2.809 142 T HA -0.074 4.276 4.350 -0.000 0.000 0.260 142 T C 1.270 175.951 174.700 -0.033 0.000 1.039 142 T CA 0.749 62.835 62.100 -0.022 0.000 1.141 142 T CB -0.652 68.209 68.868 -0.012 0.000 0.869 142 T HN 0.296 nan 8.240 nan 0.000 0.437 143 V N 1.310 121.208 119.914 -0.028 0.000 2.425 143 V HA 0.357 4.477 4.120 -0.000 0.000 0.276 143 V C -0.544 175.507 176.094 -0.072 0.000 1.017 143 V CA -0.530 61.750 62.300 -0.034 0.000 1.062 143 V CB -0.583 31.233 31.823 -0.012 0.000 0.997 143 V HN 0.502 nan 8.190 nan 0.000 0.476 144 Q N 5.109 124.833 119.800 -0.127 0.000 2.353 144 Q HA 0.601 4.941 4.340 -0.000 0.000 0.268 144 Q C -0.590 175.196 176.000 -0.356 0.000 1.045 144 Q CA -0.804 54.875 55.803 -0.208 0.000 0.811 144 Q CB 2.935 31.546 28.738 -0.211 0.000 1.305 144 Q HN 0.800 nan 8.270 nan 0.000 0.447 145 I N 1.496 121.858 120.570 -0.346 0.000 2.764 145 I HA 0.155 4.325 4.170 -0.000 0.000 0.294 145 I C -0.207 175.547 176.117 -0.606 0.000 1.045 145 I CA -0.433 60.615 61.300 -0.420 0.000 1.340 145 I CB 0.679 38.447 38.000 -0.386 0.000 1.436 145 I HN 0.550 nan 8.210 nan 0.000 0.567 146 H N 1.940 120.728 119.070 -0.470 0.000 2.488 146 H HA 0.103 4.659 4.556 -0.000 0.000 0.322 146 H C 0.091 175.162 175.328 -0.429 0.000 1.078 146 H CA -0.611 55.114 56.048 -0.538 0.000 1.260 146 H CB 0.911 30.033 29.762 -1.066 0.000 1.425 146 H HN 0.490 nan 8.280 nan 0.000 0.471 147 D N 2.557 122.843 120.400 -0.191 0.000 2.350 147 D HA -0.083 4.557 4.640 -0.000 0.000 0.216 147 D C 0.331 176.590 176.300 -0.069 0.000 0.968 147 D CA 0.513 54.419 54.000 -0.156 0.000 0.894 147 D CB 0.127 40.861 40.800 -0.110 0.000 0.909 147 D HN 0.398 nan 8.370 nan 0.000 0.520 148 I N 0.169 120.732 120.570 -0.012 0.000 2.519 148 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 148 I C 0.291 176.486 176.117 0.130 0.000 1.047 148 I CA -0.123 61.218 61.300 0.069 0.000 1.381 148 I CB 1.430 39.503 38.000 0.123 0.000 1.417 148 I HN -0.203 nan 8.210 nan 0.000 0.540 149 T N 3.541 118.156 114.554 0.102 0.000 2.876 149 T HA 0.704 5.054 4.350 -0.000 0.000 0.289 149 T C -0.127 174.610 174.700 0.061 0.000 1.014 149 T CA -0.488 61.676 62.100 0.108 0.000 0.986 149 T CB 1.929 70.854 68.868 0.096 0.000 1.021 149 T HN 0.901 nan 8.240 nan 0.000 0.458 150 G N 1.307 110.131 108.800 0.039 0.000 2.921 150 G HA2 0.519 4.478 3.960 -0.000 0.000 0.291 150 G HA3 0.519 4.478 3.960 -0.000 0.000 0.291 150 G C -0.326 174.560 174.900 -0.023 0.000 1.370 150 G CA -0.683 44.419 45.100 0.003 0.000 0.847 150 G HN 0.528 nan 8.290 nan 0.000 0.532 151 K N -0.472 119.919 120.400 -0.015 0.000 2.400 151 K HA 0.279 4.599 4.320 -0.000 0.000 0.194 151 K C -0.191 176.417 176.600 0.013 0.000 1.033 151 K CA 0.875 57.158 56.287 -0.007 0.000 1.021 151 K CB 0.326 32.836 32.500 0.015 0.000 0.808 151 K HN 0.711 nan 8.250 nan 0.000 0.505 152 D N -4.136 116.270 120.400 0.010 0.000 2.769 152 D HA 0.048 4.688 4.640 -0.000 0.000 0.309 152 D C 0.222 176.512 176.300 -0.017 0.000 1.315 152 D CA -0.727 53.296 54.000 0.040 0.000 0.780 152 D CB -0.062 40.843 40.800 0.176 0.000 1.312 152 D HN -0.183 nan 8.370 nan 0.000 0.437 153 c N -0.804 117.781 118.600 -0.026 0.000 2.453 153 c HA -0.076 4.494 4.570 -0.000 0.000 0.277 153 c C 2.354 176.351 174.090 -0.155 0.000 1.262 153 c CA 1.599 57.849 56.329 -0.132 0.000 1.718 153 c CB -1.033 41.403 42.510 -0.122 0.000 2.031 153 c HN 0.737 nan 8.230 nan 0.000 0.480 154 Q N 1.982 121.718 119.800 -0.107 0.000 1.998 154 Q HA -0.242 4.098 4.340 -0.000 0.000 0.209 154 Q C 1.575 177.502 176.000 -0.122 0.000 1.002 154 Q CA 2.749 58.465 55.803 -0.145 0.000 0.858 154 Q CB -1.009 27.646 28.738 -0.138 0.000 0.932 154 Q HN 0.715 nan 8.270 nan 0.000 0.416 155 D N -0.847 119.506 120.400 -0.079 0.000 2.204 155 D HA -0.249 4.391 4.640 -0.000 0.000 0.189 155 D C 1.895 178.153 176.300 -0.071 0.000 1.006 155 D CA 2.495 56.458 54.000 -0.063 0.000 0.855 155 D CB -0.501 40.279 40.800 -0.033 0.000 0.946 155 D HN 0.438 nan 8.370 nan 0.000 0.448 156 I N 0.432 120.951 120.570 -0.084 0.000 2.074 156 I HA -0.403 3.767 4.170 -0.000 0.000 0.238 156 I C 2.579 178.624 176.117 -0.119 0.000 1.037 156 I CA 1.729 62.970 61.300 -0.099 0.000 1.301 156 I CB -0.545 37.337 38.000 -0.197 0.000 1.016 156 I HN 0.261 nan 8.210 nan 0.000 0.400 157 A N 0.524 123.238 122.820 -0.177 0.000 1.927 157 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 157 A C 1.963 179.487 177.584 -0.099 0.000 1.185 157 A CA 2.450 54.395 52.037 -0.154 0.000 0.639 157 A CB -0.831 18.063 19.000 -0.177 0.000 0.820 157 A HN 0.521 nan 8.150 nan 0.000 0.451 158 N N -0.226 118.419 118.700 -0.091 0.000 2.244 158 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 158 N C 1.484 176.965 175.510 -0.048 0.000 1.016 158 N CA 1.307 54.316 53.050 -0.069 0.000 0.866 158 N CB -0.281 38.165 38.487 -0.069 0.000 0.980 158 N HN 0.593 nan 8.380 nan 0.000 0.430 159 K N -0.711 119.665 120.400 -0.041 0.000 2.365 159 K HA 0.086 4.406 4.320 -0.000 0.000 0.199 159 K C 0.812 177.403 176.600 -0.015 0.000 1.045 159 K CA 0.855 57.130 56.287 -0.022 0.000 0.962 159 K CB 0.351 32.846 32.500 -0.009 0.000 0.759 159 K HN 0.291 nan 8.250 nan 0.000 0.469 160 G N 0.041 108.828 108.800 -0.023 0.000 2.834 160 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.217 160 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.217 160 G C -0.224 174.668 174.900 -0.013 0.000 0.974 160 G CA -0.220 44.870 45.100 -0.016 0.000 0.826 160 G HN 0.272 nan 8.290 nan 0.000 0.584 161 A N 1.009 123.815 122.820 -0.024 0.000 2.395 161 A HA 0.626 4.946 4.320 -0.000 0.000 0.286 161 A C 0.957 178.507 177.584 -0.057 0.000 1.193 161 A CA 0.177 52.203 52.037 -0.019 0.000 0.852 161 A CB 0.314 19.266 19.000 -0.080 0.000 1.118 161 A HN 0.075 nan 8.150 nan 0.000 0.524 162 K N 1.969 122.353 120.400 -0.026 0.000 2.455 162 K HA 0.177 4.497 4.320 -0.000 0.000 0.206 162 K C -0.126 176.464 176.600 -0.017 0.000 1.027 162 K CA 0.266 56.536 56.287 -0.029 0.000 1.113 162 K CB 0.674 33.164 32.500 -0.016 0.000 0.850 162 K HN 0.744 nan 8.250 nan 0.000 0.503 163 Q N 0.359 120.152 119.800 -0.013 0.000 2.353 163 Q HA 0.230 4.570 4.340 -0.000 0.000 0.268 163 Q C -0.783 175.221 176.000 0.007 0.000 1.045 163 Q CA -0.309 55.498 55.803 0.006 0.000 0.811 163 Q CB 2.785 31.519 28.738 -0.006 0.000 1.305 163 Q HN -0.043 nan 8.270 nan 0.000 0.447 164 S N 0.799 116.511 115.700 0.020 0.000 2.545 164 S HA 0.767 5.237 4.470 -0.000 0.000 0.275 164 S C -0.002 174.675 174.600 0.129 0.000 1.299 164 S CA 0.568 58.758 58.200 -0.017 0.000 1.048 164 S CB 0.525 63.723 63.200 -0.003 0.000 0.938 164 S HN 0.823 nan 8.310 nan 0.000 0.496 165 G N 2.980 111.848 108.800 0.113 0.000 2.360 165 G HA2 0.236 4.196 3.960 -0.000 0.000 0.276 165 G HA3 0.236 4.196 3.960 -0.000 0.000 0.276 165 G C -1.950 173.255 174.900 0.510 0.000 1.256 165 G CA -0.945 44.409 45.100 0.423 0.000 0.890 165 G HN 0.742 nan 8.290 nan 0.000 0.486 166 L N 1.067 122.597 121.223 0.513 0.000 2.257 166 L HA 0.630 4.970 4.340 -0.000 0.000 0.290 166 L C -0.976 176.111 176.870 0.361 0.000 1.044 166 L CA -0.595 54.498 54.840 0.421 0.000 0.810 166 L CB 0.764 42.966 42.059 0.238 0.000 1.193 166 L HN 0.450 nan 8.230 nan 0.000 0.425 167 Y N 2.079 122.522 120.300 0.239 0.000 2.570 167 Y HA 0.498 5.048 4.550 -0.000 0.000 0.345 167 Y C -0.308 175.817 175.900 0.376 0.000 1.014 167 Y CA -0.945 57.287 58.100 0.220 0.000 1.063 167 Y CB 1.859 40.377 38.460 0.097 0.000 1.272 167 Y HN 0.263 nan 8.280 nan 0.000 0.477 168 F N 3.807 123.844 119.950 0.146 0.000 2.420 168 F HA 0.590 5.117 4.527 -0.000 0.000 0.342 168 F C 0.051 175.830 175.800 -0.035 0.000 1.113 168 F CA -0.928 57.086 58.000 0.023 0.000 1.059 168 F CB 1.117 40.116 39.000 -0.000 0.000 1.128 168 F HN 0.258 nan 8.300 nan 0.000 0.475 169 I N 1.710 122.224 120.570 -0.093 0.000 2.582 169 I HA 0.498 4.668 4.170 -0.000 0.000 0.292 169 I C -1.564 174.307 176.117 -0.410 0.000 1.066 169 I CA -0.836 60.339 61.300 -0.209 0.000 1.053 169 I CB 2.252 40.121 38.000 -0.219 0.000 1.241 169 I HN 0.488 nan 8.210 nan 0.000 0.421 170 K N 7.179 127.443 120.400 -0.226 0.000 2.425 170 K HA 0.576 4.896 4.320 -0.000 0.000 0.259 170 K C -2.731 173.796 176.600 -0.123 0.000 0.978 170 K CA -1.605 54.562 56.287 -0.200 0.000 0.883 170 K CB 2.029 34.473 32.500 -0.094 0.000 1.110 170 K HN 0.430 nan 8.250 nan 0.000 0.436 171 P HA 0.009 nan 4.420 nan 0.000 0.291 171 P C 0.774 178.070 177.300 -0.006 0.000 1.287 171 P CA -0.484 62.598 63.100 -0.031 0.000 0.767 171 P CB 0.591 32.296 31.700 0.008 0.000 1.290 172 L N -0.369 120.860 121.223 0.011 0.000 2.071 172 L HA 0.015 4.355 4.340 -0.000 0.000 0.201 172 L C 1.606 178.486 176.870 0.017 0.000 1.076 172 L CA 1.915 56.763 54.840 0.013 0.000 0.755 172 L CB -0.820 41.249 42.059 0.017 0.000 0.915 172 L HN 0.196 nan 8.230 nan 0.000 0.445 173 K N -0.096 120.317 120.400 0.021 0.000 2.551 173 K HA 0.364 4.684 4.320 -0.000 0.000 0.204 173 K C -0.069 176.559 176.600 0.047 0.000 1.033 173 K CA -0.044 56.262 56.287 0.031 0.000 1.187 173 K CB 0.147 32.664 32.500 0.028 0.000 0.900 173 K HN 0.182 nan 8.250 nan 0.000 0.499 174 A N 1.262 124.109 122.820 0.045 0.000 2.330 174 A HA 0.338 4.658 4.320 -0.000 0.000 0.327 174 A C 0.301 177.914 177.584 0.048 0.000 1.155 174 A CA -0.903 51.175 52.037 0.067 0.000 0.803 174 A CB 0.729 19.782 19.000 0.088 0.000 1.208 174 A HN 0.124 nan 8.150 nan 0.000 0.477 175 N N 1.303 120.037 118.700 0.058 0.000 2.297 175 N HA -0.030 4.710 4.740 -0.000 0.000 0.204 175 N C 0.364 175.896 175.510 0.037 0.000 1.036 175 N CA 0.149 53.224 53.050 0.042 0.000 0.991 175 N CB -0.421 38.092 38.487 0.043 0.000 1.198 175 N HN 0.785 nan 8.380 nan 0.000 0.515 176 Q N 2.303 122.131 119.800 0.047 0.000 2.289 176 Q HA -0.003 4.337 4.340 -0.000 0.000 0.273 176 Q C -0.198 175.825 176.000 0.039 0.000 1.029 176 Q CA -0.069 55.756 55.803 0.036 0.000 0.896 176 Q CB 0.649 29.410 28.738 0.038 0.000 1.182 176 Q HN 0.320 nan 8.270 nan 0.000 0.385 177 Q N 2.433 122.215 119.800 -0.030 0.000 2.443 177 Q HA 0.380 4.720 4.340 -0.000 0.000 0.232 177 Q C -0.641 175.265 176.000 -0.157 0.000 1.026 177 Q CA -0.185 55.532 55.803 -0.144 0.000 0.924 177 Q CB 0.404 29.045 28.738 -0.161 0.000 1.256 177 Q HN 0.446 nan 8.270 nan 0.000 0.519 178 F N -1.439 118.362 119.950 -0.248 0.000 2.675 178 F HA 0.649 5.176 4.527 -0.000 0.000 0.324 178 F C -1.608 173.933 175.800 -0.431 0.000 1.106 178 F CA -1.885 55.906 58.000 -0.349 0.000 0.970 178 F CB 0.852 39.742 39.000 -0.184 0.000 1.385 178 F HN 0.462 nan 8.300 nan 0.000 0.489 179 L N 3.533 124.697 121.223 -0.098 0.000 2.264 179 L HA 0.743 5.083 4.340 -0.000 0.000 0.289 179 L C -0.471 176.540 176.870 0.234 0.000 1.044 179 L CA -0.758 54.102 54.840 0.034 0.000 0.807 179 L CB 0.963 43.081 42.059 0.099 0.000 1.192 179 L HN 0.815 nan 8.230 nan 0.000 0.425 180 V N 3.452 123.529 119.914 0.273 0.000 3.166 180 V HA 0.584 4.704 4.120 -0.000 0.000 0.317 180 V C -1.336 174.920 176.094 0.269 0.000 1.136 180 V CA -0.881 61.575 62.300 0.260 0.000 1.035 180 V CB 1.679 33.676 31.823 0.290 0.000 1.110 180 V HN 0.705 nan 8.190 nan 0.000 0.450 181 Y N 1.194 121.560 120.300 0.109 0.000 2.342 181 Y HA 0.687 5.237 4.550 -0.000 0.000 0.338 181 Y C 0.011 176.008 175.900 0.162 0.000 0.965 181 Y CA -1.077 57.108 58.100 0.143 0.000 1.159 181 Y CB 0.649 39.182 38.460 0.122 0.000 1.157 181 Y HN 0.957 nan 8.280 nan 0.000 0.486 182 c N 5.517 123.929 118.600 -0.313 0.000 2.405 182 c HA 0.413 4.983 4.570 -0.000 0.000 0.365 182 c C -0.079 173.614 174.090 -0.662 0.000 1.233 182 c CA -0.697 55.391 56.329 -0.401 0.000 2.230 182 c CB 0.741 42.941 42.510 -0.516 0.000 2.443 182 c HN 0.742 nan 8.230 nan 0.000 0.556 183 E N 2.166 122.178 120.200 -0.313 0.000 2.235 183 E HA 0.502 4.852 4.350 -0.000 0.000 0.252 183 E C -1.496 175.103 176.600 -0.001 0.000 0.886 183 E CA -0.276 56.012 56.400 -0.187 0.000 0.767 183 E CB 1.063 30.739 29.700 -0.040 0.000 1.205 183 E HN 0.552 nan 8.360 nan 0.000 0.421 184 I N 3.874 124.413 120.570 -0.053 0.000 2.460 184 I HA 0.165 4.335 4.170 -0.000 0.000 0.298 184 I C 0.350 176.482 176.117 0.025 0.000 0.989 184 I CA -0.400 60.881 61.300 -0.032 0.000 1.173 184 I CB 1.353 39.289 38.000 -0.106 0.000 1.338 184 I HN 0.419 nan 8.210 nan 0.000 0.456 185 D N 3.806 124.227 120.400 0.036 0.000 2.442 185 D HA 0.247 4.887 4.640 -0.000 0.000 0.254 185 D C 1.046 177.351 176.300 0.008 0.000 1.069 185 D CA -0.519 53.508 54.000 0.045 0.000 1.017 185 D CB 1.409 42.261 40.800 0.086 0.000 1.172 185 D HN 0.570 nan 8.370 nan 0.000 0.561 186 G N -0.310 108.496 108.800 0.011 0.000 2.469 186 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 186 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 186 G C 1.218 176.112 174.900 -0.010 0.000 1.136 186 G CA 0.812 45.912 45.100 0.000 0.000 0.759 186 G HN 0.474 nan 8.290 nan 0.000 0.562 187 S N 0.068 115.760 115.700 -0.012 0.000 2.685 187 S HA 0.393 4.863 4.470 -0.000 0.000 0.240 187 S C 1.545 176.119 174.600 -0.043 0.000 0.967 187 S CA 0.745 58.931 58.200 -0.023 0.000 1.009 187 S CB -0.747 62.442 63.200 -0.018 0.000 0.776 187 S HN 1.241 nan 8.310 nan 0.000 0.467 188 G N 2.081 110.851 108.800 -0.049 0.000 2.283 188 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 188 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 188 G C -0.377 174.458 174.900 -0.109 0.000 1.029 188 G CA 0.145 45.201 45.100 -0.073 0.000 0.840 188 G HN 0.670 nan 8.290 nan 0.000 0.505 189 N N 0.218 118.845 118.700 -0.121 0.000 2.434 189 N HA 0.538 5.278 4.740 -0.000 0.000 0.272 189 N C 0.381 175.732 175.510 -0.264 0.000 1.040 189 N CA 0.071 52.989 53.050 -0.221 0.000 0.956 189 N CB 1.511 39.867 38.487 -0.219 0.000 1.108 189 N HN 0.346 nan 8.380 nan 0.000 0.481 190 G N 1.872 110.461 108.800 -0.353 0.000 2.588 190 G HA2 0.299 4.259 3.960 -0.000 0.000 0.312 190 G HA3 0.299 4.259 3.960 -0.000 0.000 0.312 190 G C -1.191 173.520 174.900 -0.314 0.000 1.257 190 G CA -0.561 44.368 45.100 -0.285 0.000 0.994 190 G HN 0.504 nan 8.290 nan 0.000 0.498 191 W N 1.597 122.832 121.300 -0.109 0.000 2.376 191 W HA 0.499 5.159 4.660 -0.000 0.000 0.322 191 W C 0.304 176.774 176.519 -0.081 0.000 1.160 191 W CA -0.377 56.923 57.345 -0.074 0.000 1.218 191 W CB 1.936 31.347 29.460 -0.082 0.000 1.205 191 W HN 0.296 nan 8.180 nan 0.000 0.559 192 T N 2.409 117.125 114.554 0.270 0.000 2.786 192 T HA 0.413 4.763 4.350 -0.000 0.000 0.283 192 T C -0.776 174.053 174.700 0.215 0.000 0.992 192 T CA -0.704 61.505 62.100 0.181 0.000 0.954 192 T CB 0.884 69.833 68.868 0.135 0.000 0.934 192 T HN 0.098 nan 8.240 nan 0.000 0.440 193 V N 5.307 125.358 119.914 0.229 0.000 2.293 193 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 193 V C 0.571 176.744 176.094 0.132 0.000 1.021 193 V CA -0.729 61.664 62.300 0.154 0.000 0.815 193 V CB -0.162 31.828 31.823 0.277 0.000 1.025 193 V HN 0.975 nan 8.190 nan 0.000 0.448 194 F N 1.282 121.160 119.950 -0.120 0.000 2.569 194 F HA 0.376 4.903 4.527 -0.000 0.000 0.295 194 F C 0.729 176.112 175.800 -0.694 0.000 1.115 194 F CA 0.310 58.122 58.000 -0.312 0.000 1.450 194 F CB 0.336 39.080 39.000 -0.427 0.000 1.107 194 F HN 0.440 nan 8.300 nan 0.000 0.563 195 Q N 2.066 121.251 119.800 -1.024 0.000 2.263 195 Q HA 0.320 4.660 4.340 -0.000 0.000 0.262 195 Q C -1.856 173.734 176.000 -0.683 0.000 0.984 195 Q CA -0.490 54.847 55.803 -0.777 0.000 0.813 195 Q CB 2.338 30.921 28.738 -0.259 0.000 1.299 195 Q HN 0.515 nan 8.270 nan 0.000 0.428 196 K N 3.826 123.831 120.400 -0.659 0.000 2.471 196 K HA 0.558 4.877 4.320 -0.000 0.000 0.252 196 K C -1.230 175.266 176.600 -0.172 0.000 0.938 196 K CA -0.462 55.615 56.287 -0.349 0.000 0.796 196 K CB 1.420 33.760 32.500 -0.267 0.000 1.161 196 K HN 0.539 nan 8.250 nan 0.000 0.425 197 R N 4.367 124.778 120.500 -0.148 0.000 2.494 197 R HA 0.344 4.684 4.340 -0.000 0.000 0.305 197 R C 0.017 176.202 176.300 -0.192 0.000 0.959 197 R CA -0.706 55.322 56.100 -0.120 0.000 0.864 197 R CB 1.265 31.487 30.300 -0.130 0.000 1.159 197 R HN 0.600 nan 8.270 nan 0.000 0.446 198 L N -0.198 120.853 121.223 -0.287 0.000 3.048 198 L HA 0.300 4.640 4.340 -0.000 0.000 0.278 198 L C 0.726 177.261 176.870 -0.558 0.000 1.057 198 L CA 0.778 55.420 54.840 -0.331 0.000 1.073 198 L CB -0.762 41.184 42.059 -0.188 0.000 1.802 198 L HN 0.604 nan 8.230 nan 0.000 0.562 199 D N -0.231 119.825 120.400 -0.574 0.000 2.474 199 D HA 0.357 4.997 4.640 -0.000 0.000 0.213 199 D C 1.451 177.548 176.300 -0.338 0.000 1.120 199 D CA 0.629 54.422 54.000 -0.344 0.000 0.836 199 D CB 0.420 41.160 40.800 -0.101 0.000 1.019 199 D HN 0.528 nan 8.370 nan 0.000 0.507 200 G N 0.734 109.154 108.800 -0.632 0.000 2.246 200 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.273 200 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.273 200 G C 1.111 176.029 174.900 0.030 0.000 1.055 200 G CA 0.822 45.876 45.100 -0.076 0.000 0.851 200 G HN 0.672 nan 8.290 nan 0.000 0.500 201 S N -2.132 113.555 115.700 -0.021 0.000 2.357 201 S HA 0.226 4.696 4.470 -0.000 0.000 0.221 201 S C 1.188 175.786 174.600 -0.003 0.000 1.031 201 S CA 1.206 59.401 58.200 -0.008 0.000 0.982 201 S CB 0.251 63.432 63.200 -0.030 0.000 0.853 201 S HN 0.961 nan 8.310 nan 0.000 0.458 202 V N 3.033 122.944 119.914 -0.004 0.000 2.567 202 V HA 0.354 4.474 4.120 -0.000 0.000 0.289 202 V C -0.201 175.844 176.094 -0.082 0.000 1.049 202 V CA -0.712 61.540 62.300 -0.081 0.000 0.969 202 V CB 1.372 33.058 31.823 -0.230 0.000 0.995 202 V HN 0.366 nan 8.190 nan 0.000 0.471 203 D N 2.855 123.185 120.400 -0.117 0.000 2.422 203 D HA 0.176 4.816 4.640 -0.000 0.000 0.227 203 D C 0.563 176.793 176.300 -0.115 0.000 1.190 203 D CA -0.130 53.829 54.000 -0.069 0.000 0.905 203 D CB 0.314 41.068 40.800 -0.077 0.000 1.034 203 D HN 0.399 nan 8.370 nan 0.000 0.507 204 F N 1.987 121.970 119.950 0.055 0.000 2.641 204 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 204 F C 1.797 177.654 175.800 0.095 0.000 1.146 204 F CA 0.404 58.472 58.000 0.114 0.000 1.464 204 F CB -0.030 39.094 39.000 0.208 0.000 1.101 204 F HN 0.204 nan 8.300 nan 0.000 0.585 205 K N 1.905 122.406 120.400 0.168 0.000 2.307 205 K HA -0.047 4.273 4.320 -0.000 0.000 0.219 205 K C -0.049 176.604 176.600 0.087 0.000 1.220 205 K CA 0.280 56.653 56.287 0.143 0.000 1.208 205 K CB -0.524 32.001 32.500 0.041 0.000 1.270 205 K HN -0.123 nan 8.250 nan 0.000 0.225 206 K N 1.086 121.547 120.400 0.102 0.000 2.210 206 K HA 0.218 4.538 4.320 -0.000 0.000 0.236 206 K C 0.010 176.795 176.600 0.308 0.000 1.016 206 K CA -0.909 55.325 56.287 -0.087 0.000 0.913 206 K CB 0.956 32.928 32.500 -0.880 0.000 1.141 206 K HN 0.496 nan 8.250 nan 0.000 0.462 207 N N -1.178 117.654 118.700 0.220 0.000 2.478 207 N HA 0.046 4.786 4.740 -0.000 0.000 0.275 207 N C 0.994 176.629 175.510 0.208 0.000 1.221 207 N CA -0.666 52.490 53.050 0.178 0.000 0.979 207 N CB 0.328 38.911 38.487 0.161 0.000 1.202 207 N HN 0.695 nan 8.380 nan 0.000 0.564 208 W N 0.878 122.145 121.300 -0.055 0.000 2.302 208 W HA -0.256 4.404 4.660 -0.000 0.000 0.320 208 W C 1.019 177.611 176.519 0.123 0.000 1.241 208 W CA 1.573 58.951 57.345 0.056 0.000 1.264 208 W CB -0.304 29.125 29.460 -0.052 0.000 1.154 208 W HN 0.571 nan 8.180 nan 0.000 0.483 209 I N 1.306 122.018 120.570 0.237 0.000 2.226 209 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 209 I C 2.637 178.773 176.117 0.032 0.000 1.100 209 I CA 1.830 63.218 61.300 0.146 0.000 1.374 209 I CB -1.321 36.775 38.000 0.160 0.000 1.057 209 I HN 0.063 nan 8.210 nan 0.000 0.413 210 Q N -0.302 119.509 119.800 0.019 0.000 2.002 210 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 210 Q C 2.393 178.426 176.000 0.055 0.000 0.988 210 Q CA 2.143 57.922 55.803 -0.040 0.000 0.843 210 Q CB -0.523 28.064 28.738 -0.252 0.000 0.908 210 Q HN 0.506 nan 8.270 nan 0.000 0.420 211 Y N 1.048 121.347 120.300 -0.002 0.000 2.298 211 Y HA -0.261 4.289 4.550 -0.000 0.000 0.287 211 Y C 2.449 178.245 175.900 -0.173 0.000 1.164 211 Y CA 1.266 59.341 58.100 -0.042 0.000 1.229 211 Y CB 0.031 38.390 38.460 -0.169 0.000 0.977 211 Y HN 0.066 nan 8.280 nan 0.000 0.538 212 K N 0.253 120.548 120.400 -0.174 0.000 2.057 212 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 212 K C 1.419 177.945 176.600 -0.123 0.000 1.050 212 K CA 1.532 57.627 56.287 -0.320 0.000 0.935 212 K CB 0.058 32.414 32.500 -0.240 0.000 0.715 212 K HN 0.261 nan 8.250 nan 0.000 0.439 213 E N -0.090 120.104 120.200 -0.009 0.000 2.474 213 E HA 0.082 4.432 4.350 -0.000 0.000 0.194 213 E C 0.701 177.326 176.600 0.041 0.000 1.041 213 E CA 0.569 56.971 56.400 0.004 0.000 0.874 213 E CB 0.680 30.394 29.700 0.023 0.000 0.914 213 E HN 0.504 nan 8.360 nan 0.000 0.498 214 G N 1.547 110.458 108.800 0.185 0.000 2.712 214 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.683 214 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.683 214 G C -0.455 174.615 174.900 0.283 0.000 1.320 214 G CA -0.436 44.793 45.100 0.216 0.000 0.847 214 G HN 0.234 nan 8.290 nan 0.000 0.553 215 F N -3.347 116.672 119.950 0.115 0.000 2.985 215 F HA 0.688 5.215 4.527 -0.000 0.000 0.332 215 F C 0.572 176.410 175.800 0.065 0.000 1.126 215 F CA 0.393 58.389 58.000 -0.007 0.000 0.884 215 F CB 0.355 39.286 39.000 -0.115 0.000 1.361 215 F HN 2.657 nan 8.300 nan 0.000 0.450 216 G N 0.853 109.760 108.800 0.178 0.000 2.526 216 G HA2 0.345 4.305 3.960 -0.000 0.000 0.250 216 G HA3 0.345 4.305 3.960 -0.000 0.000 0.250 216 G C -2.249 172.700 174.900 0.082 0.000 1.289 216 G CA -0.449 44.772 45.100 0.201 0.000 0.947 216 G HN 1.522 nan 8.290 nan 0.000 0.517 217 H N -1.052 118.045 119.070 0.046 0.000 2.667 217 H HA 0.587 5.143 4.556 -0.000 0.000 0.353 217 H C 0.005 175.244 175.328 -0.149 0.000 1.072 217 H CA -0.650 55.370 56.048 -0.046 0.000 1.214 217 H CB 1.508 31.256 29.762 -0.024 0.000 1.600 217 H HN 0.504 nan 8.280 nan 0.000 0.527 218 L N 3.005 124.117 121.223 -0.185 0.000 2.387 218 L HA 0.221 4.561 4.340 -0.000 0.000 0.267 218 L C 0.303 177.097 176.870 -0.127 0.000 1.197 218 L CA -0.555 54.091 54.840 -0.323 0.000 1.070 218 L CB -0.388 41.465 42.059 -0.343 0.000 1.349 218 L HN 0.576 nan 8.230 nan 0.000 0.422 219 S N 1.618 117.241 115.700 -0.129 0.000 2.580 219 S HA 0.354 4.824 4.470 -0.000 0.000 0.274 219 S C -1.778 172.778 174.600 -0.073 0.000 1.329 219 S CA -1.082 57.071 58.200 -0.079 0.000 1.036 219 S CB 1.229 64.382 63.200 -0.078 0.000 0.919 219 S HN 0.267 nan 8.310 nan 0.000 0.515 220 P HA 0.070 nan 4.420 nan 0.000 0.226 220 P C 1.475 178.897 177.300 0.204 0.000 1.161 220 P CA 0.871 64.087 63.100 0.194 0.000 0.804 220 P CB -0.465 31.322 31.700 0.144 0.000 0.829 221 T N -3.968 110.635 114.554 0.081 0.000 3.098 221 T HA 0.113 4.463 4.350 -0.000 0.000 0.266 221 T C 1.492 176.209 174.700 0.029 0.000 1.145 221 T CA 0.680 62.821 62.100 0.067 0.000 1.092 221 T CB -1.608 67.274 68.868 0.023 0.000 0.908 221 T HN 0.256 nan 8.240 nan 0.000 0.526 222 G N 1.777 110.495 108.800 -0.137 0.000 2.246 222 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.273 222 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.273 222 G C 0.384 175.153 174.900 -0.217 0.000 1.055 222 G CA 0.464 45.289 45.100 -0.458 0.000 0.851 222 G HN 1.182 nan 8.290 nan 0.000 0.500 223 T N -2.823 111.645 114.554 -0.143 0.000 3.313 223 T HA 0.582 4.932 4.350 -0.000 0.000 0.263 223 T C 0.109 174.769 174.700 -0.066 0.000 0.983 223 T CA 0.458 62.510 62.100 -0.079 0.000 0.963 223 T CB 1.231 70.070 68.868 -0.049 0.000 1.141 223 T HN 1.292 nan 8.240 nan 0.000 0.526 224 T N 0.486 115.006 114.554 -0.058 0.000 3.435 224 T HA 0.250 4.600 4.350 -0.000 0.000 0.344 224 T C -1.060 173.688 174.700 0.081 0.000 1.211 224 T CA -0.559 61.539 62.100 -0.004 0.000 1.104 224 T CB 1.386 70.256 68.868 0.004 0.000 1.196 224 T HN 0.377 nan 8.240 nan 0.000 0.471 225 E N 2.931 123.176 120.200 0.075 0.000 2.422 225 E HA 0.519 4.869 4.350 -0.000 0.000 0.260 225 E C -0.360 176.420 176.600 0.300 0.000 1.108 225 E CA 0.042 56.520 56.400 0.131 0.000 0.943 225 E CB 0.523 30.302 29.700 0.132 0.000 0.961 225 E HN 0.602 nan 8.360 nan 0.000 0.443 226 F N -1.003 119.006 119.950 0.099 0.000 2.843 226 F HA 0.303 4.830 4.527 -0.000 0.000 0.323 226 F C -2.364 173.497 175.800 0.101 0.000 1.142 226 F CA -1.253 56.765 58.000 0.031 0.000 0.925 226 F CB 0.845 39.822 39.000 -0.038 0.000 1.277 226 F HN 0.522 nan 8.300 nan 0.000 0.446 227 W N 6.829 127.979 121.300 -0.250 0.000 2.475 227 W HA 0.443 5.103 4.660 -0.000 0.000 0.320 227 W C -0.194 176.306 176.519 -0.032 0.000 1.022 227 W CA -1.024 56.163 57.345 -0.264 0.000 1.240 227 W CB 1.994 31.210 29.460 -0.406 0.000 1.328 227 W HN 0.970 nan 8.180 nan 0.000 0.439 228 L N 5.480 126.569 121.223 -0.223 0.000 1.970 228 L HA 0.210 4.550 4.340 -0.000 0.000 0.212 228 L C 0.829 177.568 176.870 -0.218 0.000 1.071 228 L CA 2.783 57.586 54.840 -0.062 0.000 0.751 228 L CB -0.764 41.282 42.059 -0.021 0.000 0.889 228 L HN 0.672 nan 8.230 nan 0.000 0.432 229 G N -1.554 106.999 108.800 -0.412 0.000 2.163 229 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.191 229 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.191 229 G C -0.072 174.710 174.900 -0.196 0.000 1.517 229 G CA -0.042 45.029 45.100 -0.049 0.000 1.024 229 G HN 0.288 nan 8.290 nan 0.000 0.664 230 N N 0.697 119.321 118.700 -0.128 0.000 2.069 230 N HA -0.214 4.526 4.740 -0.000 0.000 0.196 230 N C 1.944 177.106 175.510 -0.579 0.000 1.024 230 N CA 1.850 54.535 53.050 -0.608 0.000 0.869 230 N CB 0.027 37.622 38.487 -1.486 0.000 1.035 230 N HN 0.595 nan 8.380 nan 0.000 0.434 231 E N 1.175 121.066 120.200 -0.514 0.000 2.058 231 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 231 E C 1.478 178.031 176.600 -0.077 0.000 0.997 231 E CA 1.500 57.820 56.400 -0.134 0.000 0.801 231 E CB 0.017 29.687 29.700 -0.050 0.000 0.746 231 E HN 0.311 nan 8.360 nan 0.000 0.450 232 K N -0.113 120.133 120.400 -0.256 0.000 2.057 232 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 232 K C 2.217 178.699 176.600 -0.196 0.000 1.050 232 K CA 1.635 57.690 56.287 -0.385 0.000 0.935 232 K CB -0.275 31.686 32.500 -0.898 0.000 0.715 232 K HN 0.249 nan 8.250 nan 0.000 0.439 233 I N 0.109 120.531 120.570 -0.247 0.000 2.361 233 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 233 I C 2.526 178.574 176.117 -0.115 0.000 1.133 233 I CA 1.402 62.558 61.300 -0.240 0.000 1.413 233 I CB -0.708 36.995 38.000 -0.494 0.000 1.073 233 I HN 0.242 nan 8.210 nan 0.000 0.424 234 H N 1.942 120.936 119.070 -0.127 0.000 2.293 234 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 234 H C 2.171 177.494 175.328 -0.008 0.000 1.082 234 H CA 1.854 57.881 56.048 -0.035 0.000 1.308 234 H CB -0.354 29.460 29.762 0.086 0.000 1.375 234 H HN 0.147 nan 8.280 nan 0.000 0.495 235 L N 0.060 121.189 121.223 -0.158 0.000 1.971 235 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 235 L C 2.722 179.523 176.870 -0.115 0.000 1.072 235 L CA 1.723 56.463 54.840 -0.167 0.000 0.758 235 L CB -0.579 41.529 42.059 0.081 0.000 0.889 235 L HN 0.391 nan 8.230 nan 0.000 0.433 236 I N -0.122 120.428 120.570 -0.033 0.000 2.103 236 I HA -0.425 3.745 4.170 -0.000 0.000 0.241 236 I C 2.466 178.456 176.117 -0.211 0.000 1.036 236 I CA 2.255 63.491 61.300 -0.106 0.000 1.300 236 I CB -0.526 37.387 38.000 -0.145 0.000 1.010 236 I HN 0.453 nan 8.210 nan 0.000 0.406 237 S N -1.318 114.241 115.700 -0.234 0.000 2.603 237 S HA -0.007 4.463 4.470 -0.000 0.000 0.220 237 S C 1.203 175.792 174.600 -0.018 0.000 0.967 237 S CA 0.698 58.827 58.200 -0.119 0.000 0.920 237 S CB -0.377 62.752 63.200 -0.119 0.000 0.773 237 S HN 0.634 nan 8.310 nan 0.000 0.529 238 T N -1.519 112.963 114.554 -0.119 0.000 3.130 238 T HA 0.214 4.564 4.350 -0.000 0.000 0.288 238 T C 0.286 174.946 174.700 -0.067 0.000 0.936 238 T CA -0.586 61.441 62.100 -0.122 0.000 0.897 238 T CB -0.306 68.380 68.868 -0.304 0.000 1.178 238 T HN 0.614 nan 8.240 nan 0.000 0.543 239 Q N 2.096 121.884 119.800 -0.020 0.000 2.373 239 Q HA 0.448 4.788 4.340 -0.000 0.000 0.255 239 Q C 0.978 177.006 176.000 0.047 0.000 0.980 239 Q CA 0.410 56.224 55.803 0.018 0.000 0.882 239 Q CB 0.956 29.719 28.738 0.043 0.000 1.249 239 Q HN 0.563 nan 8.270 nan 0.000 0.438 240 S N 1.324 117.040 115.700 0.028 0.000 2.524 240 S HA -0.382 4.088 4.470 -0.000 0.000 0.249 240 S C 1.112 175.721 174.600 0.016 0.000 1.261 240 S CA 1.797 60.009 58.200 0.020 0.000 1.551 240 S CB -2.249 60.963 63.200 0.020 0.000 1.976 240 S HN 2.493 nan 8.310 nan 0.000 0.639 241 A N -0.010 122.826 122.820 0.028 0.000 3.413 241 A HA -0.202 4.118 4.320 -0.000 0.000 0.268 241 A C 0.528 178.118 177.584 0.010 0.000 1.128 241 A CA 1.276 53.327 52.037 0.024 0.000 1.062 241 A CB -2.621 16.388 19.000 0.014 0.000 1.121 241 A HN 1.453 nan 8.150 nan 0.000 0.895 242 I N 1.943 122.507 120.570 -0.010 0.000 2.692 242 I HA 0.211 4.380 4.170 -0.000 0.000 0.284 242 I C -1.324 174.765 176.117 -0.047 0.000 1.159 242 I CA -1.283 59.983 61.300 -0.057 0.000 1.423 242 I CB 0.822 38.753 38.000 -0.114 0.000 1.380 242 I HN 0.235 nan 8.210 nan 0.000 0.580 243 P HA 0.216 nan 4.420 nan 0.000 0.281 243 P C -1.576 175.722 177.300 -0.002 0.000 1.249 243 P CA -0.183 62.957 63.100 0.066 0.000 0.810 243 P CB 0.781 32.558 31.700 0.127 0.000 1.008 244 Y N 0.153 120.557 120.300 0.173 0.000 2.457 244 Y HA 0.521 5.070 4.550 -0.000 0.000 0.333 244 Y C 0.617 176.646 175.900 0.216 0.000 1.119 244 Y CA -0.713 57.501 58.100 0.190 0.000 1.143 244 Y CB 1.827 40.418 38.460 0.218 0.000 1.230 244 Y HN 0.397 nan 8.280 nan 0.000 0.469 245 A N 4.105 127.113 122.820 0.313 0.000 2.280 245 A HA 0.457 4.777 4.320 -0.000 0.000 0.320 245 A C -1.108 176.611 177.584 0.224 0.000 1.366 245 A CA -0.593 51.541 52.037 0.163 0.000 0.938 245 A CB -0.137 18.843 19.000 -0.033 0.000 1.157 245 A HN 0.660 nan 8.150 nan 0.000 0.536 246 L N 2.608 123.919 121.223 0.147 0.000 2.456 246 L HA 0.440 4.780 4.340 -0.000 0.000 0.272 246 L C 0.541 177.417 176.870 0.010 0.000 1.189 246 L CA 0.685 55.470 54.840 -0.092 0.000 0.846 246 L CB 0.364 42.146 42.059 -0.462 0.000 1.111 246 L HN 0.713 nan 8.230 nan 0.000 0.475 247 R N 4.339 124.796 120.500 -0.072 0.000 2.483 247 R HA 0.639 4.979 4.340 -0.000 0.000 0.303 247 R C -1.654 174.476 176.300 -0.285 0.000 0.987 247 R CA -0.733 55.251 56.100 -0.194 0.000 0.881 247 R CB 1.248 31.302 30.300 -0.410 0.000 1.177 247 R HN 0.548 nan 8.270 nan 0.000 0.451 248 V N 2.940 122.707 119.914 -0.245 0.000 2.953 248 V HA 0.349 4.469 4.120 -0.000 0.000 0.304 248 V C 0.156 175.976 176.094 -0.456 0.000 1.073 248 V CA -0.193 61.878 62.300 -0.381 0.000 1.064 248 V CB 1.467 32.971 31.823 -0.531 0.000 1.047 248 V HN 0.826 nan 8.190 nan 0.000 0.478 249 E N 2.043 121.953 120.200 -0.483 0.000 2.428 249 E HA 0.339 4.689 4.350 -0.000 0.000 0.307 249 E C -2.039 174.311 176.600 -0.417 0.000 0.902 249 E CA -0.529 55.598 56.400 -0.455 0.000 0.799 249 E CB 1.779 31.224 29.700 -0.426 0.000 1.351 249 E HN 0.351 nan 8.360 nan 0.000 0.392 250 L N 2.133 123.078 121.223 -0.463 0.000 2.376 250 L HA 0.593 4.933 4.340 -0.000 0.000 0.267 250 L C -0.121 176.592 176.870 -0.261 0.000 1.035 250 L CA -0.426 54.194 54.840 -0.367 0.000 0.800 250 L CB 1.236 43.004 42.059 -0.484 0.000 1.290 250 L HN 0.573 nan 8.230 nan 0.000 0.462 251 E N -0.311 119.836 120.200 -0.089 0.000 2.311 251 E HA 0.307 4.657 4.350 -0.000 0.000 0.281 251 E C -1.704 175.014 176.600 0.197 0.000 0.905 251 E CA -0.641 55.765 56.400 0.009 0.000 0.778 251 E CB 1.503 31.164 29.700 -0.066 0.000 1.240 251 E HN 0.688 nan 8.360 nan 0.000 0.410 252 D N 1.896 122.545 120.400 0.414 0.000 2.433 252 D HA 0.079 4.719 4.640 -0.000 0.000 0.255 252 D C 0.399 176.889 176.300 0.317 0.000 1.226 252 D CA -0.166 54.154 54.000 0.534 0.000 1.015 252 D CB 0.447 41.555 40.800 0.512 0.000 1.091 252 D HN 0.474 nan 8.370 nan 0.000 0.527 253 W N -0.822 120.683 121.300 0.341 0.000 2.640 253 W HA 0.100 4.760 4.660 -0.000 0.000 0.268 253 W C 1.713 178.333 176.519 0.169 0.000 1.263 253 W CA 0.057 57.527 57.345 0.208 0.000 1.344 253 W CB -0.541 29.005 29.460 0.142 0.000 1.093 253 W HN 0.301 nan 8.180 nan 0.000 0.603 254 N N -0.142 118.783 118.700 0.375 0.000 2.272 254 N HA -0.056 4.684 4.740 -0.000 0.000 0.185 254 N C 1.561 177.163 175.510 0.153 0.000 1.014 254 N CA 1.880 55.057 53.050 0.211 0.000 0.870 254 N CB -0.657 37.913 38.487 0.139 0.000 0.975 254 N HN 0.192 nan 8.380 nan 0.000 0.433 255 G N -0.052 108.841 108.800 0.155 0.000 2.155 255 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.135 255 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.135 255 G C -0.491 174.462 174.900 0.090 0.000 1.023 255 G CA -0.619 44.536 45.100 0.091 0.000 0.688 255 G HN 0.336 nan 8.290 nan 0.000 0.499 256 R N 0.645 121.234 120.500 0.150 0.000 2.561 256 R HA 0.696 5.036 4.340 -0.000 0.000 0.297 256 R C 0.542 176.954 176.300 0.188 0.000 0.969 256 R CA -0.175 56.017 56.100 0.153 0.000 0.879 256 R CB 1.666 32.075 30.300 0.182 0.000 1.178 256 R HN 0.284 nan 8.270 nan 0.000 0.445 257 T N -1.131 113.444 114.554 0.036 0.000 2.852 257 T HA 0.761 5.111 4.350 -0.000 0.000 0.281 257 T C 0.264 174.774 174.700 -0.315 0.000 0.993 257 T CA -0.583 61.438 62.100 -0.131 0.000 0.933 257 T CB 1.329 70.105 68.868 -0.153 0.000 1.187 257 T HN 0.687 nan 8.240 nan 0.000 0.559 258 S N -1.255 114.128 115.700 -0.528 0.000 2.656 258 S HA 0.719 5.189 4.470 -0.000 0.000 0.265 258 S C -1.218 173.041 174.600 -0.568 0.000 1.132 258 S CA -0.763 57.053 58.200 -0.640 0.000 0.819 258 S CB 1.110 63.569 63.200 -1.235 0.000 1.119 258 S HN 1.465 nan 8.310 nan 0.000 0.476 259 T N -1.913 112.351 114.554 -0.483 0.000 2.840 259 T HA 0.859 5.209 4.350 -0.000 0.000 0.317 259 T C -1.092 173.442 174.700 -0.276 0.000 1.401 259 T CA -0.476 61.388 62.100 -0.392 0.000 1.028 259 T CB 1.256 69.952 68.868 -0.288 0.000 1.317 259 T HN 2.109 nan 8.240 nan 0.000 0.495 260 A N 1.724 124.403 122.820 -0.234 0.000 2.604 260 A HA 0.633 4.953 4.320 -0.000 0.000 0.285 260 A C -1.578 176.005 177.584 -0.002 0.000 1.095 260 A CA -0.848 51.211 52.037 0.037 0.000 0.842 260 A CB 0.529 19.566 19.000 0.062 0.000 1.385 260 A HN 0.721 nan 8.150 nan 0.000 0.404 261 D N 1.196 121.526 120.400 -0.115 0.000 2.210 261 D HA 0.608 5.248 4.640 -0.000 0.000 0.249 261 D C -0.754 175.347 176.300 -0.331 0.000 1.062 261 D CA 0.543 54.441 54.000 -0.171 0.000 0.891 261 D CB 0.730 41.402 40.800 -0.212 0.000 1.186 261 D HN 0.416 nan 8.370 nan 0.000 0.432 262 Y N -0.073 120.169 120.300 -0.096 0.000 2.485 262 Y HA 0.623 5.173 4.550 -0.000 0.000 0.345 262 Y C 0.310 176.117 175.900 -0.155 0.000 0.998 262 Y CA -1.271 56.738 58.100 -0.152 0.000 1.059 262 Y CB 1.735 40.029 38.460 -0.276 0.000 1.234 262 Y HN 0.426 nan 8.280 nan 0.000 0.461 263 A N 1.667 124.404 122.820 -0.140 0.000 2.311 263 A HA 0.735 5.055 4.320 -0.000 0.000 0.334 263 A C -0.380 177.248 177.584 0.073 0.000 1.139 263 A CA -0.876 51.038 52.037 -0.205 0.000 0.830 263 A CB 0.424 19.063 19.000 -0.603 0.000 1.234 263 A HN 0.854 nan 8.150 nan 0.000 0.483 264 M N -0.265 119.451 119.600 0.194 0.000 2.212 264 M HA -0.159 4.321 4.480 -0.000 0.000 0.193 264 M C -0.475 175.993 176.300 0.279 0.000 0.493 264 M CA 0.310 55.754 55.300 0.239 0.000 0.427 264 M CB -2.338 30.377 32.600 0.192 0.000 1.120 264 M HN 0.608 nan 8.290 nan 0.000 0.929 265 F N 1.765 121.827 119.950 0.187 0.000 2.495 265 F HA 0.498 5.025 4.527 -0.000 0.000 0.365 265 F C 0.603 176.480 175.800 0.129 0.000 1.090 265 F CA 0.310 58.411 58.000 0.168 0.000 1.235 265 F CB 0.443 39.541 39.000 0.164 0.000 1.119 265 F HN 0.186 nan 8.300 nan 0.000 0.562 266 K N 4.737 124.718 120.400 -0.697 0.000 2.523 266 K HA 0.534 4.854 4.320 -0.000 0.000 0.257 266 K C -1.803 174.362 176.600 -0.725 0.000 0.932 266 K CA -1.008 54.956 56.287 -0.538 0.000 0.812 266 K CB 2.703 35.098 32.500 -0.174 0.000 1.326 266 K HN 0.352 nan 8.250 nan 0.000 0.433 267 V N 1.693 121.349 119.914 -0.430 0.000 2.459 267 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 267 V C 0.584 176.766 176.094 0.146 0.000 1.029 267 V CA -0.528 61.666 62.300 -0.177 0.000 0.874 267 V CB 1.670 33.431 31.823 -0.103 0.000 0.985 267 V HN 0.947 nan 8.190 nan 0.000 0.438 268 G N 6.099 114.972 108.800 0.121 0.000 2.684 268 G HA2 0.395 4.355 3.960 -0.000 0.000 0.255 268 G HA3 0.395 4.355 3.960 -0.000 0.000 0.255 268 G C -2.531 172.259 174.900 -0.183 0.000 1.219 268 G CA -0.740 44.405 45.100 0.074 0.000 0.901 268 G HN 0.552 nan 8.290 nan 0.000 0.548 269 P HA 0.159 nan 4.420 nan 0.000 0.276 269 P C 0.537 177.429 177.300 -0.681 0.000 1.244 269 P CA -0.368 62.254 63.100 -0.797 0.000 0.801 269 P CB 1.758 33.232 31.700 -0.375 0.000 1.006 270 E N 1.798 121.505 120.200 -0.822 0.000 2.086 270 E HA -0.291 4.059 4.350 -0.000 0.000 0.200 270 E C 1.934 178.283 176.600 -0.418 0.000 1.012 270 E CA 1.945 57.764 56.400 -0.968 0.000 0.812 270 E CB -0.607 28.865 29.700 -0.380 0.000 0.743 270 E HN 0.480 nan 8.360 nan 0.000 0.453 271 A N 1.015 123.685 122.820 -0.251 0.000 1.969 271 A HA -0.277 4.043 4.320 -0.000 0.000 0.223 271 A C 1.885 179.391 177.584 -0.129 0.000 1.218 271 A CA 2.283 54.233 52.037 -0.146 0.000 0.667 271 A CB -0.615 18.323 19.000 -0.104 0.000 0.826 271 A HN 0.376 nan 8.150 nan 0.000 0.472 272 D N -1.205 119.107 120.400 -0.148 0.000 2.395 272 D HA 0.140 4.780 4.640 -0.000 0.000 0.226 272 D C -0.200 176.082 176.300 -0.029 0.000 1.146 272 D CA 0.015 53.969 54.000 -0.076 0.000 0.830 272 D CB -0.127 40.641 40.800 -0.054 0.000 0.958 272 D HN 0.164 nan 8.370 nan 0.000 0.501 273 K N 0.061 120.433 120.400 -0.046 0.000 3.096 273 K HA -0.276 4.044 4.320 -0.000 0.000 0.266 273 K C -0.189 176.590 176.600 0.298 0.000 1.043 273 K CA 0.408 56.827 56.287 0.220 0.000 0.758 273 K CB -3.022 29.605 32.500 0.212 0.000 1.260 273 K HN 0.595 nan 8.250 nan 0.000 0.481 274 Y N -2.066 118.329 120.300 0.158 0.000 3.978 274 Y HA -0.362 4.188 4.550 -0.000 0.000 0.219 274 Y C 1.148 177.185 175.900 0.229 0.000 1.153 274 Y CA 0.992 59.129 58.100 0.062 0.000 1.718 274 Y CB -1.116 37.256 38.460 -0.146 0.000 1.541 274 Y HN 0.424 nan 8.280 nan 0.000 0.640 275 R N 1.382 122.059 120.500 0.295 0.000 2.678 275 R HA 0.144 4.484 4.340 -0.000 0.000 0.264 275 R C 0.028 176.401 176.300 0.121 0.000 0.995 275 R CA 0.039 56.308 56.100 0.282 0.000 1.098 275 R CB 0.269 30.640 30.300 0.119 0.000 0.949 275 R HN 0.437 nan 8.270 nan 0.000 0.422 276 L N 4.127 125.286 121.223 -0.107 0.000 2.289 276 L HA 0.359 4.699 4.340 -0.000 0.000 0.285 276 L C -0.637 175.999 176.870 -0.390 0.000 1.049 276 L CA -0.305 54.223 54.840 -0.520 0.000 0.804 276 L CB 1.580 42.888 42.059 -1.251 0.000 1.195 276 L HN 0.885 nan 8.230 nan 0.000 0.428 277 T N 1.124 115.449 114.554 -0.381 0.000 2.886 277 T HA 0.629 4.979 4.350 -0.000 0.000 0.292 277 T C -0.866 173.742 174.700 -0.154 0.000 1.012 277 T CA -0.604 61.321 62.100 -0.293 0.000 0.982 277 T CB 1.621 70.377 68.868 -0.188 0.000 1.018 277 T HN 0.522 nan 8.240 nan 0.000 0.451 278 Y N 0.025 120.304 120.300 -0.035 0.000 2.615 278 Y HA 0.855 5.405 4.550 -0.000 0.000 0.341 278 Y C 0.956 176.929 175.900 0.121 0.000 1.089 278 Y CA -1.314 56.839 58.100 0.089 0.000 1.049 278 Y CB 0.873 39.472 38.460 0.233 0.000 1.296 278 Y HN 0.691 nan 8.280 nan 0.000 0.470 279 A N 1.270 124.274 122.820 0.306 0.000 1.840 279 A HA 0.252 4.572 4.320 -0.000 0.000 0.214 279 A C -0.267 177.649 177.584 0.553 0.000 1.198 279 A CA 2.138 54.365 52.037 0.317 0.000 0.608 279 A CB -0.740 18.445 19.000 0.308 0.000 0.839 279 A HN 1.118 nan 8.150 nan 0.000 0.443 280 Y N -5.536 115.132 120.300 0.614 0.000 2.662 280 Y HA 0.524 5.074 4.550 -0.000 0.000 0.334 280 Y C -0.882 175.267 175.900 0.415 0.000 1.185 280 Y CA -2.357 56.079 58.100 0.559 0.000 1.074 280 Y CB 0.066 38.713 38.460 0.312 0.000 1.330 280 Y HN 0.184 nan 8.280 nan 0.000 0.458 281 F N 3.168 123.325 119.950 0.344 0.000 2.494 281 F HA 0.586 5.113 4.527 -0.000 0.000 0.369 281 F C 0.708 176.507 175.800 -0.002 0.000 1.098 281 F CA -0.162 57.726 58.000 -0.187 0.000 1.154 281 F CB 0.960 39.814 39.000 -0.242 0.000 1.103 281 F HN 0.792 nan 8.300 nan 0.000 0.549 282 A N 4.894 127.320 122.820 -0.656 0.000 2.251 282 A HA 0.530 4.850 4.320 -0.000 0.000 0.209 282 A C 1.041 178.159 177.584 -0.776 0.000 1.187 282 A CA 0.471 52.235 52.037 -0.455 0.000 0.823 282 A CB -1.276 17.540 19.000 -0.307 0.000 0.846 282 A HN 1.765 nan 8.150 nan 0.000 0.486 283 G N -2.531 105.215 108.800 -1.757 0.000 2.697 283 G HA2 0.517 4.477 3.960 -0.000 0.000 0.686 283 G HA3 0.517 4.477 3.960 -0.000 0.000 0.686 283 G C -0.076 174.508 174.900 -0.526 0.000 1.179 283 G CA -0.449 43.917 45.100 -1.224 0.000 0.765 283 G HN 2.186 nan 8.290 nan 0.000 0.649 284 G N 1.097 109.866 108.800 -0.052 0.000 2.238 284 G HA2 0.598 4.558 3.960 -0.000 0.000 0.276 284 G HA3 0.598 4.558 3.960 -0.000 0.000 0.276 284 G C 0.336 175.306 174.900 0.117 0.000 1.744 284 G CA 0.605 45.715 45.100 0.016 0.000 0.912 284 G HN 1.841 nan 8.290 nan 0.000 0.744 285 D N 0.980 121.389 120.400 0.014 0.000 2.280 285 D HA -0.117 4.523 4.640 -0.000 0.000 0.206 285 D C 2.196 178.476 176.300 -0.032 0.000 0.988 285 D CA 1.807 55.821 54.000 0.024 0.000 0.886 285 D CB -0.234 40.566 40.800 0.000 0.000 0.914 285 D HN 0.999 nan 8.370 nan 0.000 0.473 286 A N 0.290 122.981 122.820 -0.214 0.000 2.194 286 A HA 0.287 4.607 4.320 -0.000 0.000 0.220 286 A C 1.580 179.246 177.584 0.136 0.000 1.162 286 A CA 1.331 53.150 52.037 -0.364 0.000 0.674 286 A CB -1.230 17.443 19.000 -0.545 0.000 0.789 286 A HN 0.855 nan 8.150 nan 0.000 0.470 287 G N -0.854 108.048 108.800 0.169 0.000 2.894 287 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.247 287 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.247 287 G C -0.474 174.427 174.900 0.002 0.000 1.442 287 G CA 0.178 45.352 45.100 0.123 0.000 0.897 287 G HN 0.849 nan 8.290 nan 0.000 0.550 288 D N 0.002 120.203 120.400 -0.332 0.000 2.432 288 D HA 0.659 5.299 4.640 -0.000 0.000 0.265 288 D C 1.131 177.234 176.300 -0.329 0.000 1.160 288 D CA 0.705 54.343 54.000 -0.602 0.000 0.911 288 D CB 0.600 40.581 40.800 -1.365 0.000 1.052 288 D HN 0.851 nan 8.370 nan 0.000 0.508 289 A N 2.919 125.314 122.820 -0.707 0.000 1.902 289 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 289 A C 1.633 179.129 177.584 -0.146 0.000 1.181 289 A CA 0.888 52.468 52.037 -0.763 0.000 0.623 289 A CB -0.706 17.221 19.000 -1.789 0.000 0.818 289 A HN 0.530 nan 8.150 nan 0.000 0.443 290 F N 0.782 120.665 119.950 -0.112 0.000 2.236 290 F HA -0.177 4.350 4.527 -0.000 0.000 0.302 290 F C 2.084 178.073 175.800 0.316 0.000 1.073 290 F CA 0.875 58.994 58.000 0.199 0.000 1.336 290 F CB -0.868 38.201 39.000 0.115 0.000 1.040 290 F HN 0.401 nan 8.300 nan 0.000 0.507 291 D N -0.063 120.583 120.400 0.411 0.000 2.311 291 D HA -0.010 4.630 4.640 -0.000 0.000 0.212 291 D C 1.181 177.600 176.300 0.199 0.000 0.972 291 D CA 1.283 55.454 54.000 0.285 0.000 0.887 291 D CB 0.022 40.930 40.800 0.180 0.000 0.915 291 D HN 0.357 nan 8.370 nan 0.000 0.497 292 G N -0.439 108.494 108.800 0.221 0.000 2.663 292 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 292 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 292 G C -1.223 173.773 174.900 0.160 0.000 1.288 292 G CA -0.330 44.880 45.100 0.183 0.000 0.836 292 G HN 0.206 nan 8.290 nan 0.000 0.584 293 F N 0.708 120.628 119.950 -0.050 0.000 2.588 293 F HA 0.514 5.041 4.527 -0.000 0.000 0.318 293 F C -0.901 174.719 175.800 -0.300 0.000 1.155 293 F CA -0.987 56.836 58.000 -0.294 0.000 0.967 293 F CB 2.059 40.692 39.000 -0.611 0.000 1.236 293 F HN 0.453 nan 8.300 nan 0.000 0.455 294 D N 5.560 125.726 120.400 -0.390 0.000 2.325 294 D HA 0.163 4.803 4.640 -0.000 0.000 0.251 294 D C 0.496 176.767 176.300 -0.049 0.000 1.196 294 D CA 0.391 54.324 54.000 -0.111 0.000 0.866 294 D CB 0.757 41.481 40.800 -0.127 0.000 1.101 294 D HN 0.454 nan 8.370 nan 0.000 0.476 295 F N 0.429 120.523 119.950 0.240 0.000 2.619 295 F HA 0.165 4.692 4.527 -0.000 0.000 0.293 295 F C 2.168 178.067 175.800 0.164 0.000 1.119 295 F CA 0.339 58.507 58.000 0.279 0.000 1.445 295 F CB 0.386 39.493 39.000 0.179 0.000 1.119 295 F HN 0.600 nan 8.300 nan 0.000 0.573 296 G N 0.050 109.014 108.800 0.272 0.000 2.176 296 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.232 296 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.232 296 G C 0.704 175.699 174.900 0.158 0.000 0.986 296 G CA 0.526 45.728 45.100 0.170 0.000 0.643 296 G HN 0.313 nan 8.290 nan 0.000 0.522 297 D N 0.213 120.725 120.400 0.188 0.000 2.249 297 D HA 0.298 4.938 4.640 -0.000 0.000 0.205 297 D C 0.831 177.201 176.300 0.118 0.000 0.962 297 D CA 1.409 55.489 54.000 0.133 0.000 0.860 297 D CB 0.391 41.255 40.800 0.108 0.000 0.955 297 D HN 0.589 nan 8.370 nan 0.000 0.505 298 D N -2.581 117.905 120.400 0.143 0.000 2.599 298 D HA 0.203 4.843 4.640 -0.000 0.000 0.252 298 D C -2.110 174.265 176.300 0.126 0.000 1.232 298 D CA -1.481 52.597 54.000 0.130 0.000 0.819 298 D CB 2.016 42.910 40.800 0.156 0.000 1.401 298 D HN -0.382 nan 8.370 nan 0.000 0.429 299 P HA -0.039 nan 4.420 nan 0.000 0.214 299 P C 0.669 178.018 177.300 0.081 0.000 1.162 299 P CA 1.090 64.230 63.100 0.067 0.000 0.879 299 P CB 0.161 31.883 31.700 0.037 0.000 0.786 300 S N -0.607 115.161 115.700 0.114 0.000 2.607 300 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 300 S C 1.235 175.972 174.600 0.228 0.000 0.969 300 S CA 0.469 58.729 58.200 0.101 0.000 0.927 300 S CB -0.978 62.303 63.200 0.135 0.000 0.772 300 S HN 0.181 nan 8.310 nan 0.000 0.533 301 D N 2.562 123.128 120.400 0.277 0.000 2.269 301 D HA -0.217 4.423 4.640 -0.000 0.000 0.191 301 D C 1.825 178.326 176.300 0.335 0.000 1.007 301 D CA 1.397 55.613 54.000 0.361 0.000 0.855 301 D CB -0.315 40.743 40.800 0.431 0.000 0.979 301 D HN 0.398 nan 8.370 nan 0.000 0.452 302 K N -0.289 120.247 120.400 0.227 0.000 2.074 302 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 302 K C 2.293 178.955 176.600 0.104 0.000 1.048 302 K CA 1.064 57.443 56.287 0.152 0.000 0.926 302 K CB -0.419 32.112 32.500 0.052 0.000 0.713 302 K HN 0.118 nan 8.250 nan 0.000 0.444 303 F N 0.685 120.569 119.950 -0.110 0.000 2.202 303 F HA -0.165 4.362 4.527 -0.000 0.000 0.301 303 F C 1.279 176.907 175.800 -0.287 0.000 1.082 303 F CA 1.335 59.177 58.000 -0.263 0.000 1.313 303 F CB -0.164 38.544 39.000 -0.486 0.000 1.024 303 F HN -0.022 nan 8.300 nan 0.000 0.495 304 F N 0.598 120.424 119.950 -0.206 0.000 2.147 304 F HA -0.013 4.514 4.527 -0.000 0.000 0.291 304 F C 2.671 178.320 175.800 -0.251 0.000 1.093 304 F CA 1.536 59.339 58.000 -0.329 0.000 1.263 304 F CB -1.621 37.300 39.000 -0.132 0.000 1.036 304 F HN -0.080 nan 8.300 nan 0.000 0.481 305 T N -1.239 113.378 114.554 0.105 0.000 3.309 305 T HA -0.057 4.293 4.350 -0.000 0.000 0.265 305 T C 0.722 175.401 174.700 -0.034 0.000 1.194 305 T CA 0.415 62.560 62.100 0.076 0.000 1.037 305 T CB -1.340 67.723 68.868 0.326 0.000 0.917 305 T HN 0.184 nan 8.240 nan 0.000 0.558 306 S N 0.084 115.714 115.700 -0.116 0.000 2.585 306 S HA 0.388 4.858 4.470 -0.000 0.000 0.277 306 S C 0.241 174.714 174.600 -0.211 0.000 1.241 306 S CA -0.710 57.467 58.200 -0.038 0.000 1.041 306 S CB 1.030 64.214 63.200 -0.026 0.000 0.987 306 S HN 0.475 nan 8.310 nan 0.000 0.512 307 H N 0.883 120.005 119.070 0.087 0.000 2.788 307 H HA 0.386 4.942 4.556 -0.000 0.000 0.262 307 H C 0.275 175.471 175.328 -0.220 0.000 0.968 307 H CA -0.211 55.799 56.048 -0.063 0.000 1.218 307 H CB -0.252 29.370 29.762 -0.232 0.000 1.443 307 H HN 0.541 nan 8.280 nan 0.000 0.478 308 N N 1.048 119.713 118.700 -0.059 0.000 2.412 308 N HA 0.122 4.862 4.740 -0.000 0.000 0.258 308 N C 1.291 176.669 175.510 -0.220 0.000 1.236 308 N CA 1.501 54.359 53.050 -0.318 0.000 0.882 308 N CB 0.445 38.565 38.487 -0.612 0.000 1.066 308 N HN 0.671 nan 8.380 nan 0.000 0.465 309 G N 2.256 110.915 108.800 -0.234 0.000 2.199 309 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 309 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 309 G C 0.318 175.193 174.900 -0.042 0.000 0.982 309 G CA 0.173 45.199 45.100 -0.125 0.000 0.632 309 G HN 0.500 nan 8.290 nan 0.000 0.529 310 M N 0.529 120.118 119.600 -0.018 0.000 2.202 310 M HA 0.381 4.861 4.480 -0.000 0.000 0.316 310 M C 0.831 177.287 176.300 0.260 0.000 1.138 310 M CA 0.086 55.445 55.300 0.100 0.000 1.151 310 M CB 0.615 33.287 32.600 0.119 0.000 1.422 310 M HN 0.299 nan 8.290 nan 0.000 0.471 311 Q N 0.244 120.195 119.800 0.252 0.000 2.222 311 Q HA 0.365 4.705 4.340 -0.000 0.000 0.252 311 Q C -1.160 175.019 176.000 0.299 0.000 0.926 311 Q CA -0.574 55.407 55.803 0.297 0.000 0.899 311 Q CB 1.697 30.538 28.738 0.170 0.000 1.250 311 Q HN 0.447 nan 8.270 nan 0.000 0.441 312 F N 1.043 121.055 119.950 0.102 0.000 2.471 312 F HA 0.180 4.707 4.527 -0.000 0.000 0.353 312 F C -0.242 175.592 175.800 0.056 0.000 1.113 312 F CA 0.491 58.367 58.000 -0.206 0.000 1.262 312 F CB 0.826 39.602 39.000 -0.374 0.000 1.146 312 F HN 0.325 nan 8.300 nan 0.000 0.578 313 S N 2.010 117.309 115.700 -0.668 0.000 2.627 313 S HA 0.816 5.286 4.470 -0.000 0.000 0.283 313 S C -0.775 173.523 174.600 -0.503 0.000 1.127 313 S CA -0.692 57.317 58.200 -0.318 0.000 0.863 313 S CB 2.126 65.226 63.200 -0.167 0.000 1.121 313 S HN 0.745 nan 8.310 nan 0.000 0.479 314 T N -0.699 113.759 114.554 -0.160 0.000 2.778 314 T HA 0.408 4.757 4.350 -0.000 0.000 0.293 314 T C 0.899 175.570 174.700 -0.049 0.000 1.144 314 T CA -1.012 61.023 62.100 -0.109 0.000 1.010 314 T CB 0.519 69.378 68.868 -0.014 0.000 1.325 314 T HN 0.858 nan 8.240 nan 0.000 0.515 315 W N 1.817 123.140 121.300 0.038 0.000 2.363 315 W HA -0.124 4.536 4.660 -0.000 0.000 0.296 315 W C 0.726 177.257 176.519 0.021 0.000 1.212 315 W CA 2.080 59.441 57.345 0.028 0.000 1.260 315 W CB -0.938 28.544 29.460 0.037 0.000 1.131 315 W HN 0.764 nan 8.180 nan 0.000 0.530 316 D N 0.664 120.345 120.400 -1.198 0.000 2.213 316 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 316 D C 0.026 176.028 176.300 -0.496 0.000 0.961 316 D CA 0.464 53.772 54.000 -1.153 0.000 0.853 316 D CB -1.013 38.870 40.800 -1.530 0.000 0.967 316 D HN 0.140 nan 8.370 nan 0.000 0.496 317 N N 0.332 118.809 118.700 -0.371 0.000 2.558 317 N HA 0.180 4.920 4.740 -0.000 0.000 0.242 317 N C -1.879 173.518 175.510 -0.189 0.000 0.979 317 N CA -0.491 52.371 53.050 -0.314 0.000 0.931 317 N CB 1.114 39.348 38.487 -0.423 0.000 1.122 317 N HN -0.156 nan 8.380 nan 0.000 0.508 318 D N 2.247 122.546 120.400 -0.169 0.000 2.443 318 D HA 0.262 4.902 4.640 -0.000 0.000 0.221 318 D C -0.759 175.490 176.300 -0.085 0.000 1.097 318 D CA -0.235 53.706 54.000 -0.098 0.000 0.865 318 D CB 0.181 40.933 40.800 -0.080 0.000 1.034 318 D HN 0.535 nan 8.370 nan 0.000 0.511 319 N N 2.612 121.282 118.700 -0.049 0.000 2.467 319 N HA 0.150 4.889 4.740 -0.000 0.000 0.278 319 N C -1.197 174.330 175.510 0.028 0.000 1.306 319 N CA -0.637 52.404 53.050 -0.014 0.000 0.905 319 N CB 0.533 39.026 38.487 0.009 0.000 1.236 319 N HN 0.401 nan 8.380 nan 0.000 0.509 320 D N -0.787 119.634 120.400 0.035 0.000 2.277 320 D HA 0.161 4.801 4.640 -0.000 0.000 0.250 320 D C 0.023 176.378 176.300 0.092 0.000 1.032 320 D CA -0.633 53.412 54.000 0.074 0.000 0.947 320 D CB 0.911 41.777 40.800 0.110 0.000 1.159 320 D HN -0.269 nan 8.370 nan 0.000 0.460 321 K N 1.304 121.763 120.400 0.098 0.000 2.480 321 K HA 0.247 4.567 4.320 -0.000 0.000 0.241 321 K C -1.070 175.628 176.600 0.163 0.000 1.261 321 K CA -0.240 56.112 56.287 0.109 0.000 1.193 321 K CB -1.012 31.553 32.500 0.108 0.000 1.598 321 K HN 0.550 nan 8.250 nan 0.000 0.278 322 F N 0.746 120.662 119.950 -0.057 0.000 2.749 322 F HA 0.004 4.531 4.527 -0.000 0.000 0.339 322 F C 1.262 177.027 175.800 -0.059 0.000 1.211 322 F CA -0.690 57.257 58.000 -0.089 0.000 1.099 322 F CB 1.157 40.087 39.000 -0.117 0.000 1.359 322 F HN 0.317 nan 8.300 nan 0.000 0.549 323 E N 3.391 123.509 120.200 -0.137 0.000 2.136 323 E HA -0.150 4.200 4.350 -0.000 0.000 0.208 323 E C 1.168 177.393 176.600 -0.625 0.000 1.035 323 E CA 1.459 57.677 56.400 -0.304 0.000 0.838 323 E CB -0.333 29.255 29.700 -0.186 0.000 0.748 323 E HN 0.637 nan 8.360 nan 0.000 0.459 324 G N 0.969 108.852 108.800 -1.529 0.000 2.486 324 G HA2 0.038 3.998 3.960 -0.000 0.000 0.272 324 G HA3 0.038 3.998 3.960 -0.000 0.000 0.272 324 G C -0.530 173.907 174.900 -0.771 0.000 1.426 324 G CA -0.182 44.097 45.100 -1.369 0.000 1.058 324 G HN 0.324 nan 8.290 nan 0.000 0.531 325 N N -1.430 117.082 118.700 -0.314 0.000 2.648 325 N HA 0.158 4.898 4.740 -0.000 0.000 0.261 325 N C 0.994 176.587 175.510 0.138 0.000 1.138 325 N CA -0.788 52.251 53.050 -0.018 0.000 0.804 325 N CB 0.736 39.217 38.487 -0.010 0.000 1.237 325 N HN 0.349 nan 8.380 nan 0.000 0.532 326 c N 1.582 120.321 118.600 0.232 0.000 2.376 326 c HA -0.234 4.336 4.570 -0.000 0.000 0.275 326 c C 2.838 176.980 174.090 0.087 0.000 1.200 326 c CA 1.483 57.901 56.329 0.149 0.000 1.756 326 c CB -1.317 41.250 42.510 0.095 0.000 2.050 326 c HN 0.876 nan 8.230 nan 0.000 0.460 327 A N 0.538 123.397 122.820 0.066 0.000 1.896 327 A HA -0.326 3.994 4.320 -0.000 0.000 0.220 327 A C 2.002 179.677 177.584 0.151 0.000 1.206 327 A CA 2.650 54.729 52.037 0.071 0.000 0.647 327 A CB -0.825 18.195 19.000 0.033 0.000 0.828 327 A HN 0.639 nan 8.150 nan 0.000 0.455 328 E N -0.473 119.829 120.200 0.169 0.000 2.051 328 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 328 E C 2.225 178.908 176.600 0.139 0.000 0.991 328 E CA 1.965 58.481 56.400 0.193 0.000 0.799 328 E CB -0.265 29.534 29.700 0.166 0.000 0.748 328 E HN 0.757 nan 8.360 nan 0.000 0.449 329 Q N -0.404 119.477 119.800 0.136 0.000 2.049 329 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 329 Q C 1.514 177.601 176.000 0.146 0.000 0.971 329 Q CA 1.495 57.388 55.803 0.150 0.000 0.833 329 Q CB 0.086 28.940 28.738 0.194 0.000 0.896 329 Q HN 0.247 nan 8.270 nan 0.000 0.434 330 D N -0.813 119.660 120.400 0.122 0.000 2.323 330 D HA 0.074 4.714 4.640 -0.000 0.000 0.209 330 D C 0.242 176.623 176.300 0.135 0.000 0.973 330 D CA 0.915 54.986 54.000 0.118 0.000 0.874 330 D CB 0.229 41.043 40.800 0.023 0.000 0.930 330 D HN 0.361 nan 8.370 nan 0.000 0.521 331 G N 0.392 109.273 108.800 0.136 0.000 2.385 331 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.294 331 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.294 331 G C -0.105 174.914 174.900 0.198 0.000 1.070 331 G CA 0.424 45.613 45.100 0.149 0.000 1.172 331 G HN 0.252 nan 8.290 nan 0.000 0.516 332 S N -1.471 114.360 115.700 0.218 0.000 2.615 332 S HA 0.865 5.334 4.470 -0.000 0.000 0.269 332 S C 0.203 174.856 174.600 0.089 0.000 1.161 332 S CA -0.232 58.116 58.200 0.246 0.000 0.817 332 S CB 1.924 65.300 63.200 0.293 0.000 1.131 332 S HN 1.624 nan 8.310 nan 0.000 0.467 333 G N 0.466 109.177 108.800 -0.148 0.000 2.379 333 G HA2 0.671 4.631 3.960 -0.000 0.000 0.327 333 G HA3 0.671 4.631 3.960 -0.000 0.000 0.327 333 G C -1.454 173.012 174.900 -0.723 0.000 1.145 333 G CA -0.480 44.015 45.100 -1.008 0.000 0.905 333 G HN 0.514 nan 8.290 nan 0.000 0.466 334 W N 2.251 122.747 121.300 -1.339 0.000 2.946 334 W HA 0.233 4.893 4.660 -0.000 0.000 0.364 334 W C -1.380 174.753 176.519 -0.644 0.000 1.134 334 W CA -1.254 55.701 57.345 -0.650 0.000 1.140 334 W CB 0.890 30.349 29.460 -0.001 0.000 1.463 334 W HN 0.462 nan 8.180 nan 0.000 0.564 335 W N 5.164 126.357 121.300 -0.179 0.000 2.430 335 W HA 0.240 4.900 4.660 -0.000 0.000 0.380 335 W C -0.111 176.523 176.519 0.193 0.000 1.045 335 W CA -0.134 57.221 57.345 0.017 0.000 1.547 335 W CB -0.015 29.408 29.460 -0.062 0.000 1.554 335 W HN -0.127 nan 8.180 nan 0.000 0.378 336 M N 1.972 121.719 119.600 0.245 0.000 2.409 336 M HA 0.180 4.660 4.480 -0.000 0.000 0.329 336 M C 0.781 177.150 176.300 0.115 0.000 1.180 336 M CA -0.167 55.261 55.300 0.213 0.000 1.053 336 M CB 1.571 34.243 32.600 0.119 0.000 1.586 336 M HN 0.286 nan 8.290 nan 0.000 0.461 337 N N 1.262 119.992 118.700 0.050 0.000 3.420 337 N HA 0.204 4.944 4.740 -0.000 0.000 0.211 337 N C -0.635 174.842 175.510 -0.054 0.000 1.201 337 N CA 0.388 53.440 53.050 0.002 0.000 1.134 337 N CB 1.171 39.624 38.487 -0.056 0.000 1.366 337 N HN 0.623 nan 8.380 nan 0.000 0.606 338 K N 0.602 120.919 120.400 -0.139 0.000 3.204 338 K HA 0.327 4.647 4.320 -0.000 0.000 0.196 338 K C -0.929 175.451 176.600 -0.367 0.000 1.229 338 K CA -0.231 55.814 56.287 -0.403 0.000 0.820 338 K CB -0.322 31.765 32.500 -0.689 0.000 1.130 338 K HN 0.367 nan 8.250 nan 0.000 0.569 339 c N -0.358 118.051 118.600 -0.320 0.000 2.683 339 c HA 0.269 4.839 4.570 -0.000 0.000 0.491 339 c C 0.186 174.306 174.090 0.050 0.000 1.342 339 c CA 0.120 56.349 56.329 -0.166 0.000 2.476 339 c CB -0.010 42.395 42.510 -0.176 0.000 3.150 339 c HN 0.878 nan 8.230 nan 0.000 0.551 340 H N -2.895 116.133 119.070 -0.071 0.000 3.003 340 H HA 0.677 5.233 4.556 -0.000 0.000 0.327 340 H C -0.097 175.380 175.328 0.249 0.000 1.353 340 H CA 0.021 56.158 56.048 0.150 0.000 1.142 340 H CB 0.962 30.918 29.762 0.324 0.000 1.864 340 H HN -0.102 nan 8.280 nan 0.000 0.529 341 A N 1.487 124.664 122.820 0.596 0.000 2.013 341 A HA 0.588 4.908 4.320 -0.000 0.000 0.204 341 A C 1.014 178.781 177.584 0.304 0.000 1.262 341 A CA 0.599 52.914 52.037 0.463 0.000 0.800 341 A CB -0.117 19.121 19.000 0.397 0.000 0.909 341 A HN 1.006 nan 8.150 nan 0.000 0.472 342 G N -0.876 108.141 108.800 0.362 0.000 2.617 342 G HA2 0.533 4.493 3.960 -0.000 0.000 0.306 342 G HA3 0.533 4.493 3.960 -0.000 0.000 0.306 342 G C -1.231 173.889 174.900 0.367 0.000 1.360 342 G CA -0.122 45.102 45.100 0.205 0.000 0.983 342 G HN 0.445 nan 8.290 nan 0.000 0.496 343 H N 3.409 122.398 119.070 -0.134 0.000 3.022 343 H HA 0.078 4.634 4.556 -0.000 0.000 0.307 343 H C -0.720 174.011 175.328 -0.994 0.000 1.490 343 H CA -0.414 54.939 56.048 -1.157 0.000 1.584 343 H CB 0.547 29.608 29.762 -1.168 0.000 2.045 343 H HN 0.371 nan 8.280 nan 0.000 0.672 344 L N 2.010 122.362 121.223 -1.451 0.000 2.607 344 L HA 0.219 4.559 4.340 -0.000 0.000 0.228 344 L C 0.788 177.255 176.870 -0.671 0.000 1.123 344 L CA 0.003 54.453 54.840 -0.650 0.000 0.890 344 L CB -0.089 41.871 42.059 -0.165 0.000 1.103 344 L HN 0.227 nan 8.230 nan 0.000 0.468 345 N N 0.849 118.986 118.700 -0.939 0.000 2.295 345 N HA 0.131 4.871 4.740 -0.000 0.000 0.221 345 N C 1.074 176.204 175.510 -0.633 0.000 1.129 345 N CA 0.204 52.842 53.050 -0.686 0.000 0.836 345 N CB 0.454 38.871 38.487 -0.117 0.000 1.040 345 N HN 0.271 nan 8.380 nan 0.000 0.494 346 G N -0.332 107.940 108.800 -0.880 0.000 2.711 346 G HA2 0.253 4.213 3.960 -0.000 0.000 0.186 346 G HA3 0.253 4.213 3.960 -0.000 0.000 0.186 346 G C -0.356 174.460 174.900 -0.141 0.000 1.635 346 G CA -0.060 44.799 45.100 -0.402 0.000 1.065 346 G HN 0.056 nan 8.290 nan 0.000 0.545 347 V N -0.378 119.451 119.914 -0.140 0.000 2.555 347 V HA 0.279 4.399 4.120 -0.000 0.000 0.302 347 V C -1.116 174.750 176.094 -0.379 0.000 1.038 347 V CA -0.627 61.503 62.300 -0.283 0.000 0.887 347 V CB 1.706 33.199 31.823 -0.550 0.000 0.991 347 V HN 0.526 nan 8.190 nan 0.000 0.434 348 Y N 6.086 126.190 120.300 -0.325 0.000 2.767 348 Y HA 0.431 4.981 4.550 -0.000 0.000 0.354 348 Y C 0.029 175.843 175.900 -0.143 0.000 1.292 348 Y CA -0.995 57.031 58.100 -0.124 0.000 1.749 348 Y CB -0.738 37.738 38.460 0.027 0.000 1.841 348 Y HN 0.581 nan 8.280 nan 0.000 0.454 349 Y N 1.344 121.451 120.300 -0.323 0.000 2.709 349 Y HA -0.016 4.534 4.550 -0.000 0.000 0.348 349 Y C 0.740 176.264 175.900 -0.628 0.000 1.267 349 Y CA 0.067 57.935 58.100 -0.386 0.000 1.486 349 Y CB 0.494 38.741 38.460 -0.354 0.000 1.356 349 Y HN 0.299 nan 8.280 nan 0.000 0.639 350 Q N 1.109 120.700 119.800 -0.348 0.000 2.267 350 Q HA 0.309 4.649 4.340 -0.000 0.000 0.255 350 Q C 1.107 176.579 176.000 -0.881 0.000 0.923 350 Q CA 0.437 55.887 55.803 -0.589 0.000 0.925 350 Q CB 1.265 29.865 28.738 -0.231 0.000 1.195 350 Q HN 0.997 nan 8.270 nan 0.000 0.417 351 G N 1.853 109.550 108.800 -1.838 0.000 2.284 351 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.247 351 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.247 351 G C 0.821 174.708 174.900 -1.688 0.000 1.012 351 G CA 0.355 44.562 45.100 -1.488 0.000 0.618 351 G HN 1.415 nan 8.290 nan 0.000 0.521 352 G N -1.482 106.421 108.800 -1.495 0.000 2.205 352 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.261 352 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.261 352 G C 0.936 175.473 174.900 -0.605 0.000 0.980 352 G CA 1.782 46.226 45.100 -1.093 0.000 0.632 352 G HN 2.193 nan 8.290 nan 0.000 0.533 353 T N -0.217 114.097 114.554 -0.400 0.000 3.240 353 T HA 0.513 4.863 4.350 -0.000 0.000 0.248 353 T C 0.615 175.228 174.700 -0.144 0.000 0.929 353 T CA -0.000 62.011 62.100 -0.149 0.000 0.939 353 T CB -0.448 68.374 68.868 -0.077 0.000 1.114 353 T HN 0.948 nan 8.240 nan 0.000 0.558 354 Y N 1.208 121.322 120.300 -0.310 0.000 2.385 354 Y HA 0.533 5.082 4.550 -0.000 0.000 0.346 354 Y C 0.358 176.093 175.900 -0.274 0.000 1.270 354 Y CA -0.893 56.966 58.100 -0.401 0.000 1.472 354 Y CB 0.547 38.389 38.460 -1.030 0.000 1.354 354 Y HN 0.294 nan 8.280 nan 0.000 0.611 355 S N 1.151 116.554 115.700 -0.494 0.000 2.841 355 S HA 0.332 4.802 4.470 -0.000 0.000 0.318 355 S C 0.581 174.878 174.600 -0.505 0.000 1.127 355 S CA -0.863 56.812 58.200 -0.876 0.000 0.883 355 S CB 1.590 64.450 63.200 -0.566 0.000 1.271 355 S HN 0.810 nan 8.310 nan 0.000 0.567 356 K N 0.072 120.127 120.400 -0.576 0.000 2.217 356 K HA 0.066 4.386 4.320 -0.000 0.000 0.202 356 K C 2.012 178.616 176.600 0.007 0.000 1.051 356 K CA 1.131 57.389 56.287 -0.048 0.000 0.952 356 K CB -0.884 31.540 32.500 -0.126 0.000 0.736 356 K HN 0.693 nan 8.250 nan 0.000 0.453 357 A N 0.673 123.438 122.820 -0.091 0.000 1.933 357 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 357 A C 2.159 179.766 177.584 0.040 0.000 1.175 357 A CA 1.864 53.879 52.037 -0.037 0.000 0.628 357 A CB -0.532 18.421 19.000 -0.078 0.000 0.814 357 A HN 0.327 nan 8.150 nan 0.000 0.444 358 S N -0.408 115.341 115.700 0.081 0.000 2.500 358 S HA -0.031 4.438 4.470 -0.000 0.000 0.239 358 S C 1.178 175.935 174.600 0.262 0.000 0.989 358 S CA 1.089 59.398 58.200 0.181 0.000 0.951 358 S CB -0.578 62.729 63.200 0.179 0.000 0.759 358 S HN 0.871 nan 8.310 nan 0.000 0.523 359 T N -0.417 114.285 114.554 0.245 0.000 2.927 359 T HA 0.474 4.824 4.350 -0.000 0.000 0.281 359 T C -1.965 172.806 174.700 0.119 0.000 0.998 359 T CA -1.695 60.533 62.100 0.213 0.000 1.019 359 T CB 1.522 70.538 68.868 0.247 0.000 1.061 359 T HN -0.083 nan 8.240 nan 0.000 0.518 360 P HA 0.114 nan 4.420 nan 0.000 0.206 360 P C 1.132 178.446 177.300 0.023 0.000 1.136 360 P CA 0.662 63.792 63.100 0.049 0.000 0.905 360 P CB -0.233 31.495 31.700 0.046 0.000 0.754 361 N N -0.761 117.959 118.700 0.033 0.000 2.585 361 N HA -0.009 4.731 4.740 -0.000 0.000 0.188 361 N C 1.327 176.760 175.510 -0.129 0.000 1.102 361 N CA 1.533 54.580 53.050 -0.005 0.000 0.920 361 N CB -0.494 38.031 38.487 0.064 0.000 0.963 361 N HN 0.324 nan 8.380 nan 0.000 0.447 362 G N -1.169 107.574 108.800 -0.094 0.000 2.541 362 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.201 362 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.201 362 G C -0.204 174.641 174.900 -0.091 0.000 1.026 362 G CA -0.170 44.824 45.100 -0.177 0.000 0.687 362 G HN 0.334 nan 8.290 nan 0.000 0.492 363 Y N 3.635 124.003 120.300 0.114 0.000 2.379 363 Y HA 0.394 4.944 4.550 -0.000 0.000 0.337 363 Y C 1.327 177.317 175.900 0.149 0.000 1.238 363 Y CA -0.172 57.980 58.100 0.087 0.000 1.405 363 Y CB 0.473 38.941 38.460 0.013 0.000 1.310 363 Y HN 0.402 nan 8.280 nan 0.000 0.569 364 D N 0.923 121.457 120.400 0.224 0.000 2.364 364 D HA -0.097 4.543 4.640 -0.000 0.000 0.236 364 D C -0.231 176.203 176.300 0.224 0.000 1.221 364 D CA 0.356 54.414 54.000 0.097 0.000 0.891 364 D CB 0.671 41.149 40.800 -0.536 0.000 1.190 364 D HN 0.914 nan 8.370 nan 0.000 0.449 365 N N -1.383 117.523 118.700 0.344 0.000 2.174 365 N HA 0.145 4.885 4.740 -0.000 0.000 0.225 365 N C 0.341 176.023 175.510 0.286 0.000 1.409 365 N CA -0.262 52.970 53.050 0.304 0.000 0.934 365 N CB -0.016 38.626 38.487 0.259 0.000 1.228 365 N HN 0.443 nan 8.380 nan 0.000 0.552 366 G N 0.652 109.614 108.800 0.269 0.000 2.570 366 G HA2 0.414 4.374 3.960 -0.000 0.000 0.276 366 G HA3 0.414 4.374 3.960 -0.000 0.000 0.276 366 G C -0.115 174.862 174.900 0.127 0.000 1.346 366 G CA -0.729 44.449 45.100 0.130 0.000 1.034 366 G HN 0.245 nan 8.290 nan 0.000 0.512 367 I N 1.168 121.785 120.570 0.080 0.000 2.311 367 I HA 0.192 4.362 4.170 -0.000 0.000 0.297 367 I C 0.017 176.249 176.117 0.192 0.000 1.131 367 I CA 0.052 61.370 61.300 0.031 0.000 1.289 367 I CB -0.261 37.771 38.000 0.055 0.000 1.446 367 I HN 0.324 nan 8.210 nan 0.000 0.524 368 I N 2.891 123.598 120.570 0.228 0.000 3.264 368 I HA 0.672 4.842 4.170 -0.000 0.000 0.309 368 I C -1.120 175.258 176.117 0.436 0.000 1.099 368 I CA -0.891 60.609 61.300 0.334 0.000 0.989 368 I CB 1.970 40.142 38.000 0.286 0.000 1.250 368 I HN 0.525 nan 8.210 nan 0.000 0.478 369 W N 2.248 123.649 121.300 0.168 0.000 2.605 369 W HA 0.455 5.115 4.660 -0.000 0.000 0.290 369 W C -0.377 176.188 176.519 0.075 0.000 1.069 369 W CA -0.178 57.255 57.345 0.145 0.000 1.066 369 W CB 1.939 31.495 29.460 0.161 0.000 0.859 369 W HN 0.942 nan 8.180 nan 0.000 0.280 370 A N 2.013 124.736 122.820 -0.163 0.000 2.015 370 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 370 A C 1.927 179.219 177.584 -0.486 0.000 1.163 370 A CA 2.548 54.214 52.037 -0.618 0.000 0.646 370 A CB -0.584 17.578 19.000 -1.397 0.000 0.806 370 A HN 0.609 nan 8.150 nan 0.000 0.448 371 T N -5.411 109.113 114.554 -0.049 0.000 3.007 371 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 371 T C 1.400 176.357 174.700 0.427 0.000 1.107 371 T CA 1.295 63.574 62.100 0.299 0.000 1.118 371 T CB -0.224 68.716 68.868 0.120 0.000 0.889 371 T HN 0.649 nan 8.240 nan 0.000 0.506 372 W N 1.616 123.074 121.300 0.263 0.000 2.798 372 W HA 0.464 5.124 4.660 -0.000 0.000 0.260 372 W C 0.005 176.593 176.519 0.115 0.000 1.165 372 W CA -0.170 57.302 57.345 0.211 0.000 1.501 372 W CB 0.766 30.375 29.460 0.248 0.000 1.023 372 W HN -0.138 nan 8.180 nan 0.000 0.615 373 K N 0.243 120.683 120.400 0.066 0.000 2.508 373 K HA 0.211 4.531 4.320 -0.000 0.000 0.260 373 K C -0.250 176.317 176.600 -0.054 0.000 0.949 373 K CA -0.612 55.576 56.287 -0.164 0.000 0.834 373 K CB 1.524 33.849 32.500 -0.292 0.000 1.365 373 K HN -0.239 nan 8.250 nan 0.000 0.437 374 T N 0.233 114.749 114.554 -0.063 0.000 2.816 374 T HA -0.160 4.190 4.350 -0.000 0.000 0.342 374 T C 1.312 176.030 174.700 0.030 0.000 1.066 374 T CA 0.776 62.875 62.100 -0.002 0.000 1.130 374 T CB 0.340 69.253 68.868 0.076 0.000 1.074 374 T HN 0.734 nan 8.240 nan 0.000 0.525 375 R N 1.868 122.364 120.500 -0.007 0.000 2.339 375 R HA 0.014 4.354 4.340 -0.000 0.000 0.199 375 R C 0.984 177.056 176.300 -0.380 0.000 1.018 375 R CA 0.573 56.576 56.100 -0.162 0.000 1.036 375 R CB 0.052 30.157 30.300 -0.326 0.000 0.899 375 R HN 0.702 nan 8.270 nan 0.000 0.473 376 W N 0.309 121.585 121.300 -0.039 0.000 2.862 376 W HA 0.221 4.881 4.660 -0.000 0.000 0.426 376 W C -1.010 175.466 176.519 -0.071 0.000 0.950 376 W CA -0.869 56.281 57.345 -0.325 0.000 2.150 376 W CB 0.256 29.418 29.460 -0.497 0.000 1.161 376 W HN 0.011 nan 8.180 nan 0.000 0.696 377 Y N 1.954 122.372 120.300 0.197 0.000 2.749 377 Y HA 0.215 4.765 4.550 -0.000 0.000 0.343 377 Y C 0.580 176.670 175.900 0.317 0.000 1.015 377 Y CA -0.706 57.525 58.100 0.217 0.000 1.270 377 Y CB 0.324 38.847 38.460 0.105 0.000 1.097 377 Y HN -0.134 nan 8.280 nan 0.000 0.571 378 S N 5.791 121.584 115.700 0.155 0.000 2.533 378 S HA 0.273 4.743 4.470 -0.000 0.000 0.282 378 S C 0.297 175.031 174.600 0.223 0.000 1.304 378 S CA -0.908 57.411 58.200 0.199 0.000 1.063 378 S CB 0.376 63.683 63.200 0.180 0.000 0.881 378 S HN 0.558 nan 8.310 nan 0.000 0.493 379 M N 2.896 122.719 119.600 0.372 0.000 2.232 379 M HA 0.176 4.656 4.480 -0.000 0.000 0.321 379 M C 1.387 178.035 176.300 0.579 0.000 1.101 379 M CA 0.063 55.638 55.300 0.458 0.000 1.181 379 M CB 0.343 33.122 32.600 0.300 0.000 1.432 379 M HN 1.024 nan 8.290 nan 0.000 0.457 380 K N 1.002 121.513 120.400 0.185 0.000 2.262 380 K HA 0.084 4.404 4.320 -0.000 0.000 0.200 380 K C -0.307 176.256 176.600 -0.061 0.000 1.049 380 K CA 1.133 57.174 56.287 -0.411 0.000 0.979 380 K CB 0.634 32.316 32.500 -1.363 0.000 0.773 380 K HN 0.549 nan 8.250 nan 0.000 0.474 381 K N 0.604 120.988 120.400 -0.026 0.000 2.571 381 K HA 0.152 4.471 4.320 -0.000 0.000 0.252 381 K C -1.658 174.892 176.600 -0.084 0.000 0.956 381 K CA -0.509 55.730 56.287 -0.080 0.000 0.822 381 K CB 2.128 34.549 32.500 -0.133 0.000 1.286 381 K HN 0.222 nan 8.250 nan 0.000 0.439 382 T N -1.463 113.022 114.554 -0.115 0.000 2.916 382 T HA 0.737 5.087 4.350 -0.000 0.000 0.292 382 T C -0.654 173.911 174.700 -0.224 0.000 1.055 382 T CA -0.758 61.240 62.100 -0.170 0.000 1.009 382 T CB 2.033 70.818 68.868 -0.139 0.000 1.118 382 T HN 0.479 nan 8.240 nan 0.000 0.497 383 T N 1.698 116.080 114.554 -0.287 0.000 3.395 383 T HA 0.533 4.883 4.350 -0.000 0.000 0.330 383 T C -1.254 173.181 174.700 -0.442 0.000 1.076 383 T CA -0.782 61.112 62.100 -0.343 0.000 1.070 383 T CB 0.804 69.500 68.868 -0.287 0.000 1.119 383 T HN 0.769 nan 8.240 nan 0.000 0.462 384 M N 5.379 124.610 119.600 -0.616 0.000 2.167 384 M HA 0.541 5.021 4.480 -0.000 0.000 0.333 384 M C -0.433 175.293 176.300 -0.956 0.000 1.030 384 M CA -0.749 54.041 55.300 -0.850 0.000 0.963 384 M CB 1.940 33.783 32.600 -1.261 0.000 1.589 384 M HN 0.699 nan 8.290 nan 0.000 0.431 385 K N 3.694 123.792 120.400 -0.504 0.000 2.508 385 K HA 0.877 5.197 4.320 -0.000 0.000 0.260 385 K C -1.353 175.309 176.600 0.104 0.000 0.949 385 K CA -0.909 55.282 56.287 -0.160 0.000 0.834 385 K CB 2.461 34.872 32.500 -0.148 0.000 1.365 385 K HN 0.786 nan 8.250 nan 0.000 0.437 386 I N -1.281 119.466 120.570 0.295 0.000 3.170 386 I HA 0.767 4.937 4.170 -0.000 0.000 0.312 386 I C -0.889 175.502 176.117 0.457 0.000 1.085 386 I CA -1.368 60.149 61.300 0.361 0.000 0.999 386 I CB 2.077 40.207 38.000 0.217 0.000 1.233 386 I HN 0.815 nan 8.210 nan 0.000 0.467 387 I N 1.337 122.183 120.570 0.461 0.000 2.771 387 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 387 I C -2.802 173.397 176.117 0.137 0.000 1.527 387 I CA -1.809 59.582 61.300 0.151 0.000 1.024 387 I CB 2.864 40.498 38.000 -0.610 0.000 1.388 387 I HN 0.427 nan 8.210 nan 0.000 0.447 388 P HA -0.005 nan 4.420 nan 0.000 0.267 388 P C 0.049 177.296 177.300 -0.087 0.000 1.201 388 P CA 0.151 63.042 63.100 -0.348 0.000 0.775 388 P CB 0.334 31.847 31.700 -0.312 0.000 0.854 389 F N 3.676 123.522 119.950 -0.174 0.000 2.075 389 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 389 F C 1.957 177.699 175.800 -0.098 0.000 1.113 389 F CA 2.013 59.962 58.000 -0.085 0.000 1.218 389 F CB -1.165 37.806 39.000 -0.049 0.000 0.984 389 F HN 0.348 nan 8.300 nan 0.000 0.472 390 N N 0.852 119.722 118.700 0.282 0.000 2.322 390 N HA -0.281 4.459 4.740 -0.000 0.000 0.189 390 N C 1.725 177.280 175.510 0.075 0.000 1.012 390 N CA 1.508 54.642 53.050 0.141 0.000 0.880 390 N CB -0.829 37.646 38.487 -0.019 0.000 0.967 390 N HN 0.252 nan 8.380 nan 0.000 0.439 391 R N 0.303 120.797 120.500 -0.010 0.000 2.193 391 R HA 0.125 4.465 4.340 -0.000 0.000 0.213 391 R C 1.980 178.228 176.300 -0.086 0.000 1.055 391 R CA 0.681 56.719 56.100 -0.104 0.000 0.995 391 R CB -0.296 29.858 30.300 -0.243 0.000 0.893 391 R HN 0.543 nan 8.270 nan 0.000 0.459 392 L N -2.945 118.249 121.223 -0.048 0.000 2.556 392 L HA 0.350 4.690 4.340 -0.000 0.000 0.226 392 L C 1.459 178.331 176.870 0.003 0.000 1.089 392 L CA 1.038 55.852 54.840 -0.043 0.000 0.864 392 L CB -0.196 41.817 42.059 -0.076 0.000 1.067 392 L HN -0.012 nan 8.230 nan 0.000 0.477 393 T N -3.172 111.431 114.554 0.083 0.000 3.044 393 T HA 0.193 4.543 4.350 -0.000 0.000 0.255 393 T C 1.770 176.510 174.700 0.066 0.000 1.073 393 T CA 0.472 62.638 62.100 0.109 0.000 1.125 393 T CB -0.208 68.807 68.868 0.245 0.000 0.908 393 T HN 0.124 nan 8.240 nan 0.000 0.480 394 I N 2.114 122.714 120.570 0.051 0.000 2.235 394 I HA 0.339 4.509 4.170 -0.000 0.000 0.241 394 I C 1.780 177.899 176.117 0.003 0.000 1.085 394 I CA 1.325 62.635 61.300 0.018 0.000 1.378 394 I CB -1.867 36.134 38.000 0.002 0.000 1.076 394 I HN 0.647 nan 8.210 nan 0.000 0.415 395 G N 0.000 108.795 108.800 -0.008 0.000 5.446 395 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 395 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 395 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 395 G HN 0.000 nan 8.290 nan 0.000 0.925