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 1kgt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQQLQNVIES AFERRADITP ANVDTVTREA VNQVIGLLDS GALRVAEKID DATA SEQUENCE GQWVTHQWLK KAVLLSFRIN DNKVMDGAET RYYDKVPMKF ADYDEARFQK DATA SEQUENCE EGFRVVPPAT VRQGAFIARN TVLMPSYVNI GAYVDEGTMV DTWATVGSCA DATA SEQUENCE QIGKNVHLSG GVGIGGVLEP LQANPTIIED NCFIGARSEV VEGVIVEEGS DATA SEQUENCE VISMGVYLGQ STRIYDRETG EIHYGRVPAG SVVVSGNLPS KDGSYSLYCA DATA SEQUENCE VIVKKVDAKT RGKVGINELL RTID 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.207 176.300 -0.156 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 Q N 1.473 121.175 119.800 -0.164 0.000 2.112 2 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 2 Q C 1.616 177.525 176.000 -0.152 0.000 0.987 2 Q CA 2.632 58.316 55.803 -0.198 0.000 0.858 2 Q CB -0.648 28.004 28.738 -0.144 0.000 0.905 2 Q HN 0.841 nan 8.270 nan 0.000 0.420 3 Q N -0.909 118.838 119.800 -0.088 0.000 2.308 3 Q HA -0.081 4.258 4.340 -0.000 0.000 0.209 3 Q C 1.980 177.957 176.000 -0.039 0.000 0.985 3 Q CA 1.377 57.148 55.803 -0.052 0.000 0.881 3 Q CB -0.122 28.600 28.738 -0.027 0.000 0.917 3 Q HN 0.746 nan 8.270 nan 0.000 0.443 4 L N -1.600 119.596 121.223 -0.045 0.000 2.488 4 L HA -0.016 4.324 4.340 -0.000 0.000 0.186 4 L C 2.326 179.158 176.870 -0.063 0.000 1.124 4 L CA 0.371 55.218 54.840 0.013 0.000 0.838 4 L CB -0.670 41.461 42.059 0.119 0.000 1.107 4 L HN 0.131 nan 8.230 nan 0.000 0.494 5 Q N 0.781 120.392 119.800 -0.314 0.000 2.290 5 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 5 Q C 1.734 177.525 176.000 -0.348 0.000 0.991 5 Q CA 1.831 57.203 55.803 -0.719 0.000 0.893 5 Q CB 0.062 28.002 28.738 -1.330 0.000 0.913 5 Q HN 0.451 nan 8.270 nan 0.000 0.428 6 N N -0.675 117.897 118.700 -0.213 0.000 2.148 6 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 6 N C 1.777 177.258 175.510 -0.049 0.000 1.031 6 N CA 1.501 54.475 53.050 -0.128 0.000 0.848 6 N CB -0.208 38.215 38.487 -0.107 0.000 1.005 6 N HN 0.110 nan 8.380 nan 0.000 0.427 7 V N 1.506 121.408 119.914 -0.020 0.000 2.568 7 V HA -0.172 3.948 4.120 -0.000 0.000 0.253 7 V C 2.206 178.333 176.094 0.056 0.000 1.072 7 V CA 1.043 63.355 62.300 0.019 0.000 1.084 7 V CB -0.331 31.507 31.823 0.025 0.000 0.676 7 V HN 0.150 nan 8.190 nan 0.000 0.469 8 I N 0.155 120.770 120.570 0.074 0.000 2.235 8 I HA -0.155 4.015 4.170 -0.000 0.000 0.241 8 I C 2.381 178.596 176.117 0.164 0.000 1.085 8 I CA 1.459 62.847 61.300 0.147 0.000 1.378 8 I CB -0.235 37.912 38.000 0.246 0.000 1.076 8 I HN 0.324 nan 8.210 nan 0.000 0.415 9 E N -0.252 120.016 120.200 0.113 0.000 2.472 9 E HA -0.099 4.251 4.350 -0.000 0.000 0.200 9 E C 2.002 178.686 176.600 0.139 0.000 1.046 9 E CA 0.819 57.298 56.400 0.132 0.000 0.871 9 E CB -0.133 29.599 29.700 0.052 0.000 0.806 9 E HN 0.412 nan 8.360 nan 0.000 0.533 10 S N 1.477 117.236 115.700 0.098 0.000 2.329 10 S HA -0.101 4.369 4.470 -0.000 0.000 0.215 10 S C 2.268 176.927 174.600 0.098 0.000 1.031 10 S CA 0.871 59.117 58.200 0.077 0.000 0.985 10 S CB -0.268 62.959 63.200 0.045 0.000 0.917 10 S HN 0.419 nan 8.310 nan 0.000 0.441 11 A N 1.362 124.246 122.820 0.107 0.000 1.902 11 A HA -0.074 4.245 4.320 -0.000 0.000 0.217 11 A C 1.889 179.542 177.584 0.115 0.000 1.181 11 A CA 1.492 53.587 52.037 0.096 0.000 0.623 11 A CB -1.087 17.969 19.000 0.092 0.000 0.818 11 A HN 0.420 nan 8.150 nan 0.000 0.443 12 F N 1.429 121.411 119.950 0.054 0.000 2.141 12 F HA -0.282 4.245 4.527 -0.000 0.000 0.300 12 F C 2.636 178.464 175.800 0.046 0.000 1.079 12 F CA 2.569 60.604 58.000 0.059 0.000 1.264 12 F CB -0.716 38.329 39.000 0.075 0.000 1.011 12 F HN 0.419 nan 8.300 nan 0.000 0.487 13 E N 1.084 121.346 120.200 0.103 0.000 2.070 13 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 13 E C 1.959 178.513 176.600 -0.076 0.000 1.004 13 E CA 1.861 58.274 56.400 0.022 0.000 0.805 13 E CB -1.073 28.668 29.700 0.069 0.000 0.744 13 E HN 0.687 nan 8.360 nan 0.000 0.451 14 R N 0.444 120.913 120.500 -0.052 0.000 2.449 14 R HA 0.215 4.555 4.340 -0.000 0.000 0.262 14 R C 2.146 178.390 176.300 -0.093 0.000 1.006 14 R CA 0.311 56.375 56.100 -0.059 0.000 1.104 14 R CB -0.124 30.164 30.300 -0.020 0.000 1.206 14 R HN 0.555 nan 8.270 nan 0.000 0.538 15 R N 0.951 121.337 120.500 -0.189 0.000 2.165 15 R HA -0.225 4.115 4.340 -0.000 0.000 0.254 15 R C 1.650 177.882 176.300 -0.114 0.000 1.153 15 R CA 2.079 58.057 56.100 -0.203 0.000 0.971 15 R CB -0.615 29.412 30.300 -0.455 0.000 0.878 15 R HN 0.230 nan 8.270 nan 0.000 0.449 16 A N 0.623 123.377 122.820 -0.109 0.000 2.206 16 A HA -0.014 4.306 4.320 -0.000 0.000 0.211 16 A C 0.486 178.048 177.584 -0.038 0.000 1.158 16 A CA 1.075 53.074 52.037 -0.065 0.000 0.761 16 A CB 0.116 19.079 19.000 -0.063 0.000 0.801 16 A HN 0.489 nan 8.150 nan 0.000 0.473 17 D N -1.054 119.325 120.400 -0.035 0.000 2.441 17 D HA 0.242 4.882 4.640 -0.000 0.000 0.210 17 D C 0.069 176.364 176.300 -0.008 0.000 1.102 17 D CA -0.068 53.921 54.000 -0.019 0.000 0.840 17 D CB 0.293 41.082 40.800 -0.018 0.000 0.990 17 D HN 0.410 nan 8.370 nan 0.000 0.505 18 I N 0.757 121.323 120.570 -0.008 0.000 2.612 18 I HA 0.383 4.553 4.170 -0.000 0.000 0.295 18 I C 0.774 176.898 176.117 0.011 0.000 1.011 18 I CA -0.152 61.151 61.300 0.005 0.000 1.326 18 I CB 1.404 39.411 38.000 0.012 0.000 1.427 18 I HN -0.121 nan 8.210 nan 0.000 0.537 19 T N 0.557 115.120 114.554 0.016 0.000 2.792 19 T HA 0.401 4.750 4.350 -0.000 0.000 0.303 19 T C -2.554 172.159 174.700 0.021 0.000 1.310 19 T CA -1.628 60.484 62.100 0.020 0.000 1.007 19 T CB 1.661 70.540 68.868 0.018 0.000 1.335 19 T HN 0.187 nan 8.240 nan 0.000 0.504 20 P HA 0.120 nan 4.420 nan 0.000 0.229 20 P C 0.901 178.211 177.300 0.017 0.000 1.150 20 P CA 1.114 64.225 63.100 0.018 0.000 0.765 20 P CB -0.115 31.596 31.700 0.019 0.000 0.783 21 A N 0.021 122.851 122.820 0.017 0.000 2.026 21 A HA 0.016 4.336 4.320 -0.000 0.000 0.201 21 A C 1.770 179.362 177.584 0.014 0.000 1.318 21 A CA 0.320 52.367 52.037 0.016 0.000 0.857 21 A CB -0.690 18.320 19.000 0.017 0.000 0.939 21 A HN 0.210 nan 8.150 nan 0.000 0.476 22 N N 0.577 119.285 118.700 0.013 0.000 2.383 22 N HA 0.018 4.758 4.740 -0.000 0.000 0.192 22 N C 0.038 175.555 175.510 0.012 0.000 1.141 22 N CA 0.375 53.432 53.050 0.011 0.000 0.851 22 N CB -0.019 38.474 38.487 0.010 0.000 0.976 22 N HN 0.222 nan 8.380 nan 0.000 0.465 23 V N 1.956 121.879 119.914 0.014 0.000 2.607 23 V HA 0.187 4.307 4.120 -0.000 0.000 0.289 23 V C -0.819 175.284 176.094 0.015 0.000 1.053 23 V CA -0.757 61.553 62.300 0.016 0.000 0.996 23 V CB 0.782 32.616 31.823 0.019 0.000 0.995 23 V HN 0.380 nan 8.190 nan 0.000 0.476 24 D N 3.064 123.473 120.400 0.016 0.000 2.308 24 D HA 0.193 4.833 4.640 -0.000 0.000 0.251 24 D C 1.278 177.586 176.300 0.014 0.000 1.127 24 D CA 0.222 54.230 54.000 0.014 0.000 0.876 24 D CB 1.384 42.193 40.800 0.014 0.000 1.176 24 D HN 0.695 nan 8.370 nan 0.000 0.446 25 T N -0.175 114.386 114.554 0.012 0.000 2.836 25 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 25 T C 1.669 176.377 174.700 0.013 0.000 1.080 25 T CA 1.320 63.427 62.100 0.012 0.000 1.128 25 T CB -0.685 68.188 68.868 0.009 0.000 0.839 25 T HN 0.325 nan 8.240 nan 0.000 0.507 26 V N 1.749 121.672 119.914 0.014 0.000 2.223 26 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 26 V C 3.012 179.119 176.094 0.021 0.000 1.045 26 V CA 2.379 64.689 62.300 0.015 0.000 1.000 26 V CB -1.564 30.267 31.823 0.014 0.000 0.635 26 V HN 0.502 nan 8.190 nan 0.000 0.445 27 T N -0.348 114.221 114.554 0.025 0.000 2.788 27 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 27 T C 2.015 176.735 174.700 0.033 0.000 1.044 27 T CA 1.781 63.902 62.100 0.035 0.000 1.139 27 T CB -0.272 68.619 68.868 0.039 0.000 0.867 27 T HN 0.421 nan 8.240 nan 0.000 0.454 28 R N 1.156 121.670 120.500 0.024 0.000 2.070 28 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 28 R C 2.287 178.597 176.300 0.016 0.000 1.138 28 R CA 1.879 57.990 56.100 0.018 0.000 0.936 28 R CB -0.235 30.072 30.300 0.012 0.000 0.839 28 R HN 0.408 nan 8.270 nan 0.000 0.429 29 E N -0.282 119.928 120.200 0.016 0.000 2.130 29 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 29 E C 1.846 178.459 176.600 0.022 0.000 0.998 29 E CA 1.463 57.872 56.400 0.015 0.000 0.806 29 E CB -0.103 29.605 29.700 0.014 0.000 0.738 29 E HN 0.533 nan 8.360 nan 0.000 0.459 30 A N 0.372 123.210 122.820 0.031 0.000 1.841 30 A HA -0.142 4.177 4.320 -0.000 0.000 0.214 30 A C 2.458 180.073 177.584 0.052 0.000 1.195 30 A CA 1.284 53.348 52.037 0.045 0.000 0.611 30 A CB -0.769 18.264 19.000 0.054 0.000 0.835 30 A HN 0.137 nan 8.150 nan 0.000 0.443 31 V N 1.271 121.215 119.914 0.050 0.000 2.324 31 V HA -0.306 3.813 4.120 -0.000 0.000 0.250 31 V C 2.291 178.396 176.094 0.018 0.000 1.060 31 V CA 2.279 64.605 62.300 0.044 0.000 1.042 31 V CB -1.127 30.719 31.823 0.037 0.000 0.650 31 V HN 0.543 nan 8.190 nan 0.000 0.450 32 N N -0.387 118.318 118.700 0.010 0.000 2.223 32 N HA -0.147 4.592 4.740 -0.000 0.000 0.185 32 N C 1.922 177.435 175.510 0.005 0.000 1.016 32 N CA 1.038 54.086 53.050 -0.003 0.000 0.863 32 N CB -0.260 38.224 38.487 -0.005 0.000 0.983 32 N HN 0.481 nan 8.380 nan 0.000 0.429 33 Q N 0.242 120.054 119.800 0.020 0.000 2.049 33 Q HA 0.056 4.396 4.340 -0.000 0.000 0.198 33 Q C 2.254 178.273 176.000 0.032 0.000 0.971 33 Q CA 0.591 56.410 55.803 0.026 0.000 0.833 33 Q CB -0.688 28.072 28.738 0.036 0.000 0.896 33 Q HN 0.169 nan 8.270 nan 0.000 0.434 34 V N 1.719 121.662 119.914 0.049 0.000 2.469 34 V HA -0.238 3.882 4.120 -0.000 0.000 0.251 34 V C 2.310 178.404 176.094 0.001 0.000 1.064 34 V CA 1.223 63.551 62.300 0.048 0.000 1.066 34 V CB -0.524 31.348 31.823 0.081 0.000 0.667 34 V HN 0.282 nan 8.190 nan 0.000 0.461 35 I N 0.910 121.475 120.570 -0.009 0.000 2.252 35 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 35 I C 2.637 178.742 176.117 -0.020 0.000 1.102 35 I CA 1.906 63.188 61.300 -0.030 0.000 1.385 35 I CB -1.708 36.263 38.000 -0.049 0.000 1.064 35 I HN 0.417 nan 8.210 nan 0.000 0.414 36 G N 0.969 109.764 108.800 -0.008 0.000 2.470 36 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.220 36 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.220 36 G C 1.758 176.663 174.900 0.008 0.000 1.121 36 G CA 0.214 45.315 45.100 0.001 0.000 0.766 36 G HN 0.270 nan 8.290 nan 0.000 0.553 37 L N -0.447 120.780 121.223 0.005 0.000 2.131 37 L HA 0.152 4.492 4.340 -0.000 0.000 0.206 37 L C 2.802 179.666 176.870 -0.010 0.000 1.087 37 L CA 0.413 55.254 54.840 0.003 0.000 0.767 37 L CB -0.403 41.664 42.059 0.013 0.000 0.917 37 L HN 0.199 nan 8.230 nan 0.000 0.441 38 L N -0.151 121.066 121.223 -0.010 0.000 2.109 38 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 38 L C 2.104 178.991 176.870 0.029 0.000 1.086 38 L CA 1.191 56.031 54.840 -0.001 0.000 0.760 38 L CB -0.397 41.652 42.059 -0.017 0.000 0.910 38 L HN 0.262 nan 8.230 nan 0.000 0.437 39 D N -0.338 120.078 120.400 0.026 0.000 2.218 39 D HA -0.163 4.477 4.640 -0.000 0.000 0.204 39 D C 1.930 178.320 176.300 0.149 0.000 0.976 39 D CA 1.273 55.308 54.000 0.057 0.000 0.853 39 D CB 0.226 41.041 40.800 0.026 0.000 0.939 39 D HN 0.269 nan 8.370 nan 0.000 0.481 40 S N -2.185 113.564 115.700 0.082 0.000 2.557 40 S HA 0.376 4.846 4.470 -0.000 0.000 0.223 40 S C 1.742 176.203 174.600 -0.231 0.000 0.969 40 S CA 0.280 58.528 58.200 0.079 0.000 0.927 40 S CB 0.490 63.721 63.200 0.051 0.000 0.806 40 S HN 0.343 nan 8.310 nan 0.000 0.489 41 G N 1.284 109.798 108.800 -0.476 0.000 2.220 41 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.269 41 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.269 41 G C 1.188 175.908 174.900 -0.301 0.000 0.977 41 G CA 0.269 44.854 45.100 -0.859 0.000 0.634 41 G HN 1.222 nan 8.290 nan 0.000 0.539 42 A N -0.719 121.997 122.820 -0.175 0.000 1.940 42 A HA 0.419 4.739 4.320 -0.000 0.000 0.219 42 A C 1.314 178.879 177.584 -0.031 0.000 1.176 42 A CA 1.692 53.687 52.037 -0.070 0.000 0.631 42 A CB -0.034 18.947 19.000 -0.032 0.000 0.814 42 A HN 0.911 nan 8.150 nan 0.000 0.446 43 L N -1.538 119.669 121.223 -0.026 0.000 2.333 43 L HA 0.582 4.922 4.340 -0.000 0.000 0.263 43 L C -0.154 176.722 176.870 0.009 0.000 1.014 43 L CA -1.029 53.812 54.840 0.002 0.000 0.820 43 L CB 2.110 44.165 42.059 -0.007 0.000 1.352 43 L HN 0.519 nan 8.230 nan 0.000 0.421 44 R N 0.842 121.347 120.500 0.009 0.000 2.535 44 R HA 0.337 4.677 4.340 -0.000 0.000 0.274 44 R C -0.353 175.902 176.300 -0.075 0.000 1.090 44 R CA -0.761 55.334 56.100 -0.008 0.000 0.930 44 R CB 1.252 31.512 30.300 -0.066 0.000 1.223 44 R HN 0.288 nan 8.270 nan 0.000 0.441 45 V N 1.188 121.051 119.914 -0.085 0.000 2.439 45 V HA -0.178 3.942 4.120 -0.000 0.000 0.253 45 V C 1.049 177.005 176.094 -0.230 0.000 1.074 45 V CA 2.374 64.587 62.300 -0.144 0.000 1.076 45 V CB -0.840 30.922 31.823 -0.102 0.000 0.664 45 V HN 0.835 nan 8.190 nan 0.000 0.461 46 A N -0.407 122.294 122.820 -0.199 0.000 2.572 46 A HA 0.763 5.082 4.320 -0.000 0.000 0.295 46 A C -0.625 176.941 177.584 -0.031 0.000 1.072 46 A CA -0.514 51.418 52.037 -0.175 0.000 0.691 46 A CB 1.680 20.660 19.000 -0.034 0.000 1.291 46 A HN 0.429 nan 8.150 nan 0.000 0.404 47 E N 0.441 120.635 120.200 -0.010 0.000 2.412 47 E HA 0.563 4.913 4.350 -0.000 0.000 0.279 47 E C -1.254 175.115 176.600 -0.386 0.000 0.984 47 E CA -0.994 55.342 56.400 -0.106 0.000 0.788 47 E CB 1.528 31.123 29.700 -0.175 0.000 1.277 47 E HN 0.461 nan 8.360 nan 0.000 0.455 48 K N 2.061 121.936 120.400 -0.875 0.000 2.201 48 K HA 0.471 4.791 4.320 -0.000 0.000 0.278 48 K C -0.997 175.312 176.600 -0.484 0.000 1.027 48 K CA -0.473 55.197 56.287 -1.028 0.000 0.909 48 K CB 0.803 32.420 32.500 -1.471 0.000 1.062 48 K HN 0.456 nan 8.250 nan 0.000 0.465 49 I N 3.375 123.742 120.570 -0.338 0.000 2.607 49 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 49 I C -0.827 175.201 176.117 -0.149 0.000 1.129 49 I CA -0.606 60.581 61.300 -0.188 0.000 1.042 49 I CB 1.884 39.823 38.000 -0.102 0.000 1.242 49 I HN 0.794 nan 8.210 nan 0.000 0.421 50 D N 4.445 124.776 120.400 -0.116 0.000 2.701 50 D HA -0.171 4.469 4.640 -0.000 0.000 0.235 50 D C 1.202 177.447 176.300 -0.092 0.000 1.155 50 D CA 1.903 55.854 54.000 -0.083 0.000 0.649 50 D CB -0.913 39.856 40.800 -0.051 0.000 1.050 50 D HN 1.171 nan 8.370 nan 0.000 0.425 51 G N -1.889 106.828 108.800 -0.138 0.000 2.249 51 G HA2 0.039 3.999 3.960 -0.000 0.000 0.273 51 G HA3 0.039 3.999 3.960 -0.000 0.000 0.273 51 G C 0.190 175.019 174.900 -0.119 0.000 1.036 51 G CA 1.337 46.358 45.100 -0.132 0.000 0.824 51 G HN 1.140 nan 8.290 nan 0.000 0.504 52 Q N -1.621 118.074 119.800 -0.175 0.000 2.345 52 Q HA 0.624 4.963 4.340 -0.000 0.000 0.275 52 Q C -0.631 175.253 176.000 -0.193 0.000 1.063 52 Q CA -0.712 55.034 55.803 -0.095 0.000 0.819 52 Q CB 1.012 29.735 28.738 -0.026 0.000 1.356 52 Q HN 0.788 nan 8.270 nan 0.000 0.418 53 W N 1.462 122.746 121.300 -0.027 0.000 2.315 53 W HA 0.566 5.226 4.660 -0.000 0.000 0.316 53 W C 0.287 176.775 176.519 -0.052 0.000 1.211 53 W CA -0.142 57.172 57.345 -0.051 0.000 1.201 53 W CB 1.902 31.331 29.460 -0.051 0.000 1.184 53 W HN 0.878 nan 8.180 nan 0.000 0.544 54 V N 0.896 120.898 119.914 0.146 0.000 2.531 54 V HA 0.620 4.740 4.120 -0.000 0.000 0.301 54 V C -0.260 175.820 176.094 -0.024 0.000 1.034 54 V CA -0.834 61.507 62.300 0.068 0.000 0.865 54 V CB 1.116 32.970 31.823 0.053 0.000 0.995 54 V HN 0.424 nan 8.190 nan 0.000 0.424 55 T N 4.792 119.351 114.554 0.010 0.000 2.817 55 T HA 0.387 4.737 4.350 -0.000 0.000 0.293 55 T C -0.189 174.535 174.700 0.040 0.000 0.964 55 T CA 0.023 62.096 62.100 -0.045 0.000 1.085 55 T CB 0.133 68.999 68.868 -0.003 0.000 0.921 55 T HN 0.794 nan 8.240 nan 0.000 0.502 56 H N 3.934 122.973 119.070 -0.051 0.000 2.820 56 H HA 0.173 4.729 4.556 -0.000 0.000 0.248 56 H C 1.466 176.676 175.328 -0.196 0.000 1.714 56 H CA -0.674 55.309 56.048 -0.108 0.000 1.334 56 H CB 0.188 29.783 29.762 -0.278 0.000 1.693 56 H HN 0.565 nan 8.280 nan 0.000 0.548 57 Q N 1.111 120.952 119.800 0.068 0.000 2.224 57 Q HA -0.225 4.114 4.340 -0.000 0.000 0.213 57 Q C 2.046 178.020 176.000 -0.042 0.000 0.998 57 Q CA 1.463 57.266 55.803 0.000 0.000 0.895 57 Q CB -0.215 28.541 28.738 0.030 0.000 0.926 57 Q HN 0.822 nan 8.270 nan 0.000 0.417 58 W N -0.288 120.975 121.300 -0.063 0.000 2.595 58 W HA -0.010 4.649 4.660 -0.000 0.000 0.257 58 W C 1.180 177.661 176.519 -0.064 0.000 1.267 58 W CA 0.210 57.492 57.345 -0.105 0.000 1.300 58 W CB -0.798 28.614 29.460 -0.080 0.000 1.120 58 W HN 0.055 nan 8.180 nan 0.000 0.618 59 L N 1.060 121.841 121.223 -0.738 0.000 2.209 59 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 59 L C 2.889 179.595 176.870 -0.273 0.000 1.094 59 L CA 1.033 55.465 54.840 -0.679 0.000 0.790 59 L CB -0.566 41.041 42.059 -0.753 0.000 0.932 59 L HN -0.148 nan 8.230 nan 0.000 0.447 60 K N 0.560 120.838 120.400 -0.203 0.000 2.032 60 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 60 K C 2.085 178.641 176.600 -0.072 0.000 1.048 60 K CA 1.417 57.642 56.287 -0.103 0.000 0.927 60 K CB 0.114 32.561 32.500 -0.089 0.000 0.712 60 K HN 0.165 nan 8.250 nan 0.000 0.441 61 K N -0.107 120.197 120.400 -0.160 0.000 2.074 61 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 61 K C 2.126 178.765 176.600 0.066 0.000 1.048 61 K CA 1.436 57.611 56.287 -0.186 0.000 0.926 61 K CB -0.199 32.034 32.500 -0.445 0.000 0.713 61 K HN 0.190 nan 8.250 nan 0.000 0.444 62 A N 1.030 123.873 122.820 0.038 0.000 1.933 62 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 62 A C 2.380 180.000 177.584 0.061 0.000 1.175 62 A CA 1.327 53.408 52.037 0.073 0.000 0.628 62 A CB -0.537 18.482 19.000 0.032 0.000 0.814 62 A HN 0.075 nan 8.150 nan 0.000 0.444 63 V N -0.201 119.737 119.914 0.041 0.000 2.270 63 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 63 V C 2.530 178.743 176.094 0.198 0.000 1.043 63 V CA 2.015 64.355 62.300 0.066 0.000 1.014 63 V CB -0.865 30.996 31.823 0.062 0.000 0.645 63 V HN 0.535 nan 8.190 nan 0.000 0.447 64 L N -0.548 120.826 121.223 0.253 0.000 2.021 64 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 64 L C 2.294 179.376 176.870 0.354 0.000 1.074 64 L CA 1.973 57.028 54.840 0.359 0.000 0.760 64 L CB -0.770 41.503 42.059 0.357 0.000 0.889 64 L HN 0.254 nan 8.230 nan 0.000 0.433 65 L N -0.827 120.554 121.223 0.263 0.000 2.275 65 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 65 L C 2.591 179.523 176.870 0.103 0.000 1.119 65 L CA 0.993 55.948 54.840 0.191 0.000 0.790 65 L CB -0.629 41.545 42.059 0.193 0.000 0.919 65 L HN 0.401 nan 8.230 nan 0.000 0.443 66 S N -0.455 115.258 115.700 0.023 0.000 2.419 66 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 66 S C 1.693 176.186 174.600 -0.178 0.000 1.016 66 S CA 0.976 59.096 58.200 -0.134 0.000 0.974 66 S CB -0.677 62.354 63.200 -0.282 0.000 0.786 66 S HN 0.314 nan 8.310 nan 0.000 0.492 67 F N 1.895 121.859 119.950 0.024 0.000 2.456 67 F HA 0.218 4.745 4.527 -0.000 0.000 0.298 67 F C 2.621 178.425 175.800 0.007 0.000 1.104 67 F CA 0.350 58.357 58.000 0.011 0.000 1.435 67 F CB -0.028 38.981 39.000 0.016 0.000 1.078 67 F HN 0.076 nan 8.300 nan 0.000 0.546 68 R N 0.042 120.643 120.500 0.169 0.000 2.156 68 R HA 0.141 4.481 4.340 -0.000 0.000 0.207 68 R C 2.070 178.404 176.300 0.057 0.000 1.040 68 R CA 0.987 57.147 56.100 0.099 0.000 1.013 68 R CB -0.886 29.461 30.300 0.079 0.000 0.931 68 R HN 0.454 nan 8.270 nan 0.000 0.465 69 I N -1.451 119.144 120.570 0.040 0.000 3.030 69 I HA 0.103 4.273 4.170 -0.000 0.000 0.270 69 I C 0.177 176.294 176.117 0.000 0.000 1.211 69 I CA 0.401 61.712 61.300 0.019 0.000 1.479 69 I CB 0.034 38.044 38.000 0.016 0.000 1.105 69 I HN -0.160 nan 8.210 nan 0.000 0.447 70 N N 1.534 120.225 118.700 -0.016 0.000 2.443 70 N HA 0.250 4.990 4.740 -0.000 0.000 0.293 70 N C -1.163 174.333 175.510 -0.022 0.000 1.159 70 N CA -0.474 52.555 53.050 -0.034 0.000 0.904 70 N CB 1.394 39.834 38.487 -0.077 0.000 1.214 70 N HN 0.117 nan 8.380 nan 0.000 0.513 71 D N 0.035 120.416 120.400 -0.031 0.000 2.252 71 D HA 0.276 4.915 4.640 -0.000 0.000 0.245 71 D C -0.526 175.716 176.300 -0.097 0.000 1.009 71 D CA -0.449 53.529 54.000 -0.038 0.000 0.870 71 D CB 1.009 41.805 40.800 -0.008 0.000 1.251 71 D HN 0.247 nan 8.370 nan 0.000 0.460 72 N N 1.715 120.303 118.700 -0.188 0.000 2.479 72 N HA 0.128 4.868 4.740 -0.000 0.000 0.257 72 N C -0.014 175.279 175.510 -0.361 0.000 1.232 72 N CA 0.311 53.095 53.050 -0.444 0.000 0.920 72 N CB 0.989 38.872 38.487 -1.006 0.000 1.105 72 N HN 0.404 nan 8.380 nan 0.000 0.444 73 K N -0.832 119.395 120.400 -0.288 0.000 2.477 73 K HA 0.385 4.705 4.320 -0.000 0.000 0.255 73 K C -1.250 175.414 176.600 0.107 0.000 0.952 73 K CA -0.797 55.483 56.287 -0.012 0.000 0.826 73 K CB 1.303 33.811 32.500 0.012 0.000 1.331 73 K HN 0.086 nan 8.250 nan 0.000 0.437 74 V N 3.721 123.795 119.914 0.267 0.000 2.637 74 V HA 0.172 4.292 4.120 -0.000 0.000 0.296 74 V C -0.024 176.182 176.094 0.187 0.000 1.046 74 V CA 0.044 62.518 62.300 0.289 0.000 1.066 74 V CB 0.853 32.805 31.823 0.215 0.000 0.968 74 V HN 0.766 nan 8.190 nan 0.000 0.483 75 M N 4.102 123.836 119.600 0.223 0.000 2.227 75 M HA 0.351 4.831 4.480 -0.000 0.000 0.335 75 M C -0.594 175.844 176.300 0.230 0.000 1.053 75 M CA -0.424 55.015 55.300 0.232 0.000 0.973 75 M CB 1.329 34.102 32.600 0.287 0.000 1.623 75 M HN 0.541 nan 8.290 nan 0.000 0.434 76 D N 2.821 123.320 120.400 0.165 0.000 2.374 76 D HA 0.312 4.952 4.640 -0.000 0.000 0.240 76 D C 0.382 176.771 176.300 0.149 0.000 1.229 76 D CA 0.484 54.550 54.000 0.109 0.000 0.895 76 D CB 0.839 41.686 40.800 0.078 0.000 1.046 76 D HN 0.686 nan 8.370 nan 0.000 0.498 77 G N 1.317 110.168 108.800 0.085 0.000 2.588 77 G HA2 0.402 4.361 3.960 -0.000 0.000 0.278 77 G HA3 0.402 4.361 3.960 -0.000 0.000 0.278 77 G C 0.894 175.833 174.900 0.065 0.000 1.307 77 G CA -0.052 45.144 45.100 0.159 0.000 1.016 77 G HN 0.521 nan 8.290 nan 0.000 0.503 78 A N -0.464 122.402 122.820 0.077 0.000 1.831 78 A HA 0.071 4.390 4.320 -0.000 0.000 0.213 78 A C 2.072 179.663 177.584 0.012 0.000 1.223 78 A CA 1.711 53.776 52.037 0.048 0.000 0.604 78 A CB -0.452 18.583 19.000 0.059 0.000 0.878 78 A HN 0.648 nan 8.150 nan 0.000 0.450 79 E N -0.421 119.782 120.200 0.006 0.000 2.435 79 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 79 E C 0.664 177.232 176.600 -0.054 0.000 1.029 79 E CA 1.204 57.596 56.400 -0.014 0.000 0.865 79 E CB -0.244 29.457 29.700 0.002 0.000 0.833 79 E HN 0.389 nan 8.360 nan 0.000 0.510 80 T N -0.708 113.783 114.554 -0.106 0.000 2.654 80 T HA 0.569 4.919 4.350 -0.000 0.000 0.289 80 T C -1.355 173.139 174.700 -0.342 0.000 1.062 80 T CA -0.795 61.182 62.100 -0.205 0.000 1.041 80 T CB 1.564 70.292 68.868 -0.233 0.000 1.417 80 T HN -0.014 nan 8.240 nan 0.000 0.510 81 R N 0.112 120.332 120.500 -0.468 0.000 2.740 81 R HA 0.527 4.867 4.340 -0.000 0.000 0.273 81 R C -1.625 174.348 176.300 -0.546 0.000 0.998 81 R CA -0.659 55.167 56.100 -0.457 0.000 0.900 81 R CB 1.748 31.950 30.300 -0.164 0.000 1.223 81 R HN 0.630 nan 8.270 nan 0.000 0.466 82 Y N -0.038 120.316 120.300 0.090 0.000 2.598 82 Y HA 0.489 5.039 4.550 -0.000 0.000 0.340 82 Y C -0.665 175.362 175.900 0.212 0.000 1.038 82 Y CA -1.044 57.127 58.100 0.119 0.000 1.100 82 Y CB 1.456 39.966 38.460 0.084 0.000 1.281 82 Y HN 0.452 nan 8.280 nan 0.000 0.488 83 Y N 1.762 122.173 120.300 0.185 0.000 2.400 83 Y HA 0.473 5.022 4.550 -0.000 0.000 0.335 83 Y C -1.566 174.399 175.900 0.108 0.000 1.066 83 Y CA -1.239 56.928 58.100 0.112 0.000 1.285 83 Y CB 0.886 39.389 38.460 0.071 0.000 1.103 83 Y HN 0.799 nan 8.280 nan 0.000 0.490 84 D N 1.819 122.121 120.400 -0.162 0.000 2.639 84 D HA 0.369 5.009 4.640 -0.000 0.000 0.271 84 D C -0.383 175.825 176.300 -0.153 0.000 1.254 84 D CA -0.520 53.404 54.000 -0.126 0.000 0.810 84 D CB 1.604 42.408 40.800 0.007 0.000 1.351 84 D HN 0.448 nan 8.370 nan 0.000 0.427 85 K N -0.294 120.055 120.400 -0.085 0.000 2.353 85 K HA 0.328 4.647 4.320 -0.000 0.000 0.195 85 K C -0.077 176.460 176.600 -0.104 0.000 1.031 85 K CA -0.154 56.078 56.287 -0.093 0.000 1.079 85 K CB 0.867 33.328 32.500 -0.066 0.000 0.857 85 K HN 0.030 nan 8.250 nan 0.000 0.535 86 V N 3.687 123.555 119.914 -0.078 0.000 2.347 86 V HA 0.267 4.387 4.120 -0.000 0.000 0.280 86 V C -2.370 173.681 176.094 -0.072 0.000 1.021 86 V CA -2.193 60.042 62.300 -0.109 0.000 0.847 86 V CB 0.980 32.735 31.823 -0.113 0.000 0.990 86 V HN 0.029 nan 8.190 nan 0.000 0.444 87 P HA 0.177 nan 4.420 nan 0.000 0.269 87 P C -0.272 176.981 177.300 -0.078 0.000 1.217 87 P CA -0.232 62.832 63.100 -0.060 0.000 0.783 87 P CB 0.358 32.025 31.700 -0.055 0.000 0.898 88 M N 1.962 121.524 119.600 -0.063 0.000 2.146 88 M HA 0.091 4.570 4.480 -0.000 0.000 0.352 88 M C 1.584 177.796 176.300 -0.147 0.000 1.343 88 M CA 0.127 55.370 55.300 -0.095 0.000 1.115 88 M CB 0.492 33.070 32.600 -0.036 0.000 1.657 88 M HN 0.492 nan 8.290 nan 0.000 0.471 89 K N 3.074 123.287 120.400 -0.311 0.000 2.044 89 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 89 K C 0.729 177.104 176.600 -0.376 0.000 1.049 89 K CA 2.019 58.038 56.287 -0.447 0.000 0.927 89 K CB 0.096 32.071 32.500 -0.874 0.000 0.713 89 K HN 0.484 nan 8.250 nan 0.000 0.443 90 F N 0.306 120.145 119.950 -0.185 0.000 2.773 90 F HA 0.282 4.809 4.527 -0.000 0.000 0.304 90 F C 1.863 177.636 175.800 -0.046 0.000 1.129 90 F CA 0.020 57.825 58.000 -0.326 0.000 1.378 90 F CB -0.405 38.440 39.000 -0.258 0.000 1.095 90 F HN 0.085 nan 8.300 nan 0.000 0.565 91 A N 0.500 123.408 122.820 0.146 0.000 1.978 91 A HA -0.174 4.145 4.320 -0.000 0.000 0.220 91 A C 2.014 179.698 177.584 0.168 0.000 1.170 91 A CA 2.198 54.323 52.037 0.147 0.000 0.636 91 A CB -1.298 17.756 19.000 0.089 0.000 0.810 91 A HN 0.436 nan 8.150 nan 0.000 0.448 92 D N -2.288 118.233 120.400 0.201 0.000 2.305 92 D HA 0.231 4.871 4.640 -0.000 0.000 0.206 92 D C 0.663 177.062 176.300 0.165 0.000 0.974 92 D CA -0.089 54.004 54.000 0.156 0.000 0.871 92 D CB -0.428 40.432 40.800 0.099 0.000 0.947 92 D HN 0.417 nan 8.370 nan 0.000 0.516 93 Y N 2.058 122.324 120.300 -0.057 0.000 2.890 93 Y HA 0.336 4.886 4.550 -0.000 0.000 0.341 93 Y C 0.770 176.619 175.900 -0.085 0.000 1.269 93 Y CA -0.073 57.898 58.100 -0.214 0.000 1.517 93 Y CB 0.491 38.539 38.460 -0.688 0.000 1.314 93 Y HN 0.444 nan 8.280 nan 0.000 0.622 94 D N -0.673 119.743 120.400 0.026 0.000 2.585 94 D HA 0.183 4.823 4.640 -0.000 0.000 0.254 94 D C 0.659 177.067 176.300 0.180 0.000 1.067 94 D CA -0.778 53.289 54.000 0.112 0.000 1.090 94 D CB 0.362 41.188 40.800 0.043 0.000 1.408 94 D HN 0.552 nan 8.370 nan 0.000 0.554 95 E N -0.344 119.963 120.200 0.179 0.000 2.153 95 E HA -0.221 4.128 4.350 -0.000 0.000 0.194 95 E C 1.815 178.481 176.600 0.109 0.000 0.988 95 E CA 1.230 57.741 56.400 0.185 0.000 0.811 95 E CB -0.188 29.569 29.700 0.095 0.000 0.746 95 E HN 0.496 nan 8.360 nan 0.000 0.466 96 A N 1.540 124.383 122.820 0.039 0.000 1.859 96 A HA -0.259 4.060 4.320 -0.000 0.000 0.217 96 A C 2.223 179.780 177.584 -0.045 0.000 1.198 96 A CA 1.936 53.967 52.037 -0.010 0.000 0.629 96 A CB -0.691 18.291 19.000 -0.031 0.000 0.830 96 A HN 0.259 nan 8.150 nan 0.000 0.446 97 R N -1.788 118.644 120.500 -0.112 0.000 2.083 97 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 97 R C 1.832 178.026 176.300 -0.178 0.000 1.137 97 R CA 1.910 57.859 56.100 -0.252 0.000 0.951 97 R CB -0.500 29.464 30.300 -0.560 0.000 0.851 97 R HN 0.446 nan 8.270 nan 0.000 0.434 98 F N 0.851 120.774 119.950 -0.046 0.000 2.171 98 F HA -0.158 4.368 4.527 -0.000 0.000 0.300 98 F C 2.550 178.214 175.800 -0.227 0.000 1.090 98 F CA 1.639 59.561 58.000 -0.130 0.000 1.293 98 F CB -0.569 38.370 39.000 -0.101 0.000 1.013 98 F HN 0.171 nan 8.300 nan 0.000 0.486 99 Q N 0.384 120.217 119.800 0.054 0.000 2.096 99 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 99 Q C 1.956 177.918 176.000 -0.062 0.000 0.982 99 Q CA 2.103 57.894 55.803 -0.019 0.000 0.850 99 Q CB -0.006 28.728 28.738 -0.008 0.000 0.901 99 Q HN 0.375 nan 8.270 nan 0.000 0.422 100 K N -0.263 120.094 120.400 -0.073 0.000 2.186 100 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 100 K C 1.736 178.279 176.600 -0.096 0.000 1.052 100 K CA 0.983 57.227 56.287 -0.072 0.000 0.965 100 K CB 0.106 32.567 32.500 -0.064 0.000 0.746 100 K HN 0.229 nan 8.250 nan 0.000 0.457 101 E N 0.712 120.809 120.200 -0.172 0.000 2.274 101 E HA -0.064 4.285 4.350 -0.000 0.000 0.194 101 E C 0.909 177.284 176.600 -0.374 0.000 0.996 101 E CA 0.683 56.936 56.400 -0.245 0.000 0.840 101 E CB -0.093 29.453 29.700 -0.256 0.000 0.772 101 E HN 0.489 nan 8.360 nan 0.000 0.491 102 G N 2.031 110.607 108.800 -0.374 0.000 2.295 102 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.287 102 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.287 102 G C -0.093 174.722 174.900 -0.140 0.000 1.055 102 G CA 0.867 45.835 45.100 -0.219 0.000 0.922 102 G HN 0.274 nan 8.290 nan 0.000 0.503 103 F N -2.445 117.512 119.950 0.011 0.000 2.664 103 F HA 0.913 5.440 4.527 -0.000 0.000 0.329 103 F C 0.031 175.785 175.800 -0.077 0.000 1.090 103 F CA -2.523 55.456 58.000 -0.036 0.000 0.978 103 F CB 1.185 40.155 39.000 -0.051 0.000 1.378 103 F HN 0.141 nan 8.300 nan 0.000 0.495 104 R N 0.417 121.029 120.500 0.186 0.000 2.562 104 R HA 0.801 5.141 4.340 -0.000 0.000 0.298 104 R C -2.133 174.156 176.300 -0.018 0.000 0.961 104 R CA -0.813 55.290 56.100 0.006 0.000 0.881 104 R CB 2.060 32.338 30.300 -0.037 0.000 1.159 104 R HN 0.703 nan 8.270 nan 0.000 0.450 105 V N 5.122 124.946 119.914 -0.150 0.000 2.325 105 V HA 0.262 4.382 4.120 -0.000 0.000 0.280 105 V C -0.357 175.646 176.094 -0.151 0.000 1.016 105 V CA -0.907 61.300 62.300 -0.155 0.000 0.818 105 V CB 1.386 33.051 31.823 -0.263 0.000 1.019 105 V HN 0.503 nan 8.190 nan 0.000 0.434 106 V N 7.738 127.589 119.914 -0.105 0.000 2.455 106 V HA 0.267 4.387 4.120 -0.000 0.000 0.273 106 V C -1.788 174.261 176.094 -0.075 0.000 1.045 106 V CA -1.555 60.685 62.300 -0.100 0.000 0.976 106 V CB 1.182 32.943 31.823 -0.103 0.000 0.993 106 V HN 0.654 nan 8.190 nan 0.000 0.475 107 P HA 0.229 nan 4.420 nan 0.000 0.271 107 P C -2.451 174.836 177.300 -0.022 0.000 1.216 107 P CA -1.607 61.481 63.100 -0.019 0.000 0.776 107 P CB 0.327 32.020 31.700 -0.011 0.000 0.881 108 P HA 0.234 nan 4.420 nan 0.000 0.221 108 P C -0.060 177.289 177.300 0.083 0.000 1.854 108 P CA -0.474 62.668 63.100 0.069 0.000 0.985 108 P CB -0.185 31.590 31.700 0.125 0.000 1.711 109 A N 0.826 123.669 122.820 0.038 0.000 2.561 109 A HA 0.320 4.640 4.320 -0.000 0.000 0.234 109 A C 0.304 177.956 177.584 0.114 0.000 1.055 109 A CA 0.904 52.977 52.037 0.059 0.000 0.756 109 A CB -0.284 18.724 19.000 0.014 0.000 0.986 109 A HN 0.288 nan 8.150 nan 0.000 0.505 110 T N 1.845 116.478 114.554 0.132 0.000 2.881 110 T HA 0.544 4.894 4.350 -0.000 0.000 0.290 110 T C -0.769 173.908 174.700 -0.039 0.000 1.000 110 T CA -0.344 61.825 62.100 0.114 0.000 0.978 110 T CB 1.372 70.362 68.868 0.204 0.000 0.997 110 T HN 0.590 nan 8.240 nan 0.000 0.443 111 V N 3.330 123.141 119.914 -0.172 0.000 2.656 111 V HA 0.543 4.663 4.120 -0.000 0.000 0.307 111 V C 0.193 176.044 176.094 -0.406 0.000 1.051 111 V CA -1.157 60.903 62.300 -0.400 0.000 0.893 111 V CB 2.041 33.525 31.823 -0.566 0.000 0.999 111 V HN 0.714 nan 8.190 nan 0.000 0.426 112 R N 1.686 121.953 120.500 -0.389 0.000 2.531 112 R HA 0.343 4.682 4.340 -0.000 0.000 0.273 112 R C 0.084 176.225 176.300 -0.264 0.000 1.070 112 R CA -0.492 55.453 56.100 -0.259 0.000 1.112 112 R CB 0.989 31.177 30.300 -0.187 0.000 1.049 112 R HN 0.765 nan 8.270 nan 0.000 0.508 113 Q N 0.271 119.950 119.800 -0.202 0.000 2.364 113 Q HA 0.153 4.493 4.340 -0.000 0.000 0.267 113 Q C 0.343 176.261 176.000 -0.137 0.000 0.999 113 Q CA 1.090 56.791 55.803 -0.170 0.000 0.886 113 Q CB 0.753 29.418 28.738 -0.122 0.000 1.243 113 Q HN 0.886 nan 8.270 nan 0.000 0.415 114 G N 1.628 110.366 108.800 -0.104 0.000 2.148 114 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.203 114 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.203 114 G C -0.361 174.503 174.900 -0.060 0.000 0.993 114 G CA -0.135 44.923 45.100 -0.070 0.000 0.661 114 G HN 0.874 nan 8.290 nan 0.000 0.518 115 A N -0.313 122.450 122.820 -0.095 0.000 2.342 115 A HA 0.800 5.120 4.320 -0.000 0.000 0.323 115 A C -0.836 176.715 177.584 -0.055 0.000 1.125 115 A CA -0.725 51.254 52.037 -0.095 0.000 0.785 115 A CB 1.393 20.274 19.000 -0.199 0.000 1.221 115 A HN 1.277 nan 8.150 nan 0.000 0.463 116 F N 3.993 123.817 119.950 -0.211 0.000 2.404 116 F HA 0.587 5.114 4.527 -0.000 0.000 0.354 116 F C -0.735 174.834 175.800 -0.386 0.000 1.122 116 F CA -1.336 56.474 58.000 -0.316 0.000 1.080 116 F CB 0.841 39.551 39.000 -0.482 0.000 1.131 116 F HN 0.316 nan 8.300 nan 0.000 0.471 117 I N 6.696 126.608 120.570 -1.097 0.000 2.328 117 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 117 I C 0.638 176.006 176.117 -1.247 0.000 1.012 117 I CA -0.709 59.962 61.300 -1.048 0.000 1.195 117 I CB 0.249 37.651 38.000 -0.997 0.000 1.350 117 I HN 0.707 nan 8.210 nan 0.000 0.464 118 A N 7.694 129.947 122.820 -0.946 0.000 2.262 118 A HA 0.392 4.712 4.320 -0.000 0.000 0.273 118 A C 0.738 178.337 177.584 0.025 0.000 1.202 118 A CA -0.319 51.459 52.037 -0.431 0.000 0.811 118 A CB 0.408 19.345 19.000 -0.106 0.000 1.159 118 A HN 0.708 nan 8.150 nan 0.000 0.505 119 R N -0.535 120.044 120.500 0.133 0.000 2.539 119 R HA 0.122 4.461 4.340 -0.000 0.000 0.275 119 R C -0.207 176.177 176.300 0.139 0.000 1.077 119 R CA 0.424 56.632 56.100 0.179 0.000 1.097 119 R CB 0.095 30.470 30.300 0.125 0.000 1.018 119 R HN 0.861 nan 8.270 nan 0.000 0.483 120 N N 0.506 119.287 118.700 0.135 0.000 2.754 120 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 120 N C -1.328 174.237 175.510 0.091 0.000 1.093 120 N CA 1.431 54.537 53.050 0.094 0.000 0.699 120 N CB -0.732 37.797 38.487 0.069 0.000 1.016 120 N HN 0.762 nan 8.380 nan 0.000 0.552 121 T N -4.078 110.551 114.554 0.125 0.000 2.949 121 T HA 0.783 5.133 4.350 -0.000 0.000 0.287 121 T C 0.036 174.769 174.700 0.055 0.000 1.034 121 T CA -0.779 61.352 62.100 0.050 0.000 1.018 121 T CB 2.475 71.319 68.868 -0.040 0.000 1.135 121 T HN -0.068 nan 8.240 nan 0.000 0.532 122 V N 1.657 121.573 119.914 0.003 0.000 2.525 122 V HA 0.406 4.526 4.120 -0.000 0.000 0.299 122 V C -0.691 175.373 176.094 -0.049 0.000 1.034 122 V CA -0.856 61.440 62.300 -0.007 0.000 0.863 122 V CB 1.587 33.411 31.823 0.001 0.000 0.999 122 V HN 0.790 nan 8.190 nan 0.000 0.423 123 L N 5.777 126.965 121.223 -0.058 0.000 2.277 123 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 123 L C 0.176 176.995 176.870 -0.086 0.000 1.028 123 L CA -0.320 54.474 54.840 -0.078 0.000 0.835 123 L CB 1.230 43.249 42.059 -0.067 0.000 1.215 123 L HN 0.503 nan 8.230 nan 0.000 0.425 124 M N 3.464 122.999 119.600 -0.109 0.000 2.036 124 M HA 0.265 4.745 4.480 -0.000 0.000 0.276 124 M C -2.109 174.087 176.300 -0.174 0.000 1.262 124 M CA -2.328 52.883 55.300 -0.149 0.000 1.097 124 M CB -0.482 32.013 32.600 -0.176 0.000 1.386 124 M HN 0.122 nan 8.290 nan 0.000 0.482 125 P HA 0.059 nan 4.420 nan 0.000 0.261 125 P C -0.802 176.371 177.300 -0.212 0.000 1.203 125 P CA 0.315 63.255 63.100 -0.266 0.000 0.767 125 P CB 0.217 31.613 31.700 -0.508 0.000 0.785 126 S N 2.759 118.469 115.700 0.016 0.000 2.755 126 S HA 0.584 5.054 4.470 -0.000 0.000 0.286 126 S C -1.900 172.836 174.600 0.226 0.000 1.207 126 S CA -0.685 57.590 58.200 0.126 0.000 0.892 126 S CB 0.982 64.193 63.200 0.019 0.000 1.240 126 S HN 0.232 nan 8.310 nan 0.000 0.525 127 Y N 0.281 120.603 120.300 0.038 0.000 2.406 127 Y HA 0.686 5.236 4.550 -0.000 0.000 0.340 127 Y C -1.492 174.396 175.900 -0.021 0.000 0.975 127 Y CA -0.944 57.164 58.100 0.013 0.000 1.056 127 Y CB 1.956 40.433 38.460 0.028 0.000 1.210 127 Y HN 0.693 nan 8.280 nan 0.000 0.448 128 V N 6.391 125.937 119.914 -0.613 0.000 2.376 128 V HA 0.316 4.436 4.120 -0.000 0.000 0.287 128 V C -0.185 175.489 176.094 -0.701 0.000 1.015 128 V CA -1.008 61.000 62.300 -0.485 0.000 0.834 128 V CB 1.110 32.742 31.823 -0.318 0.000 1.001 128 V HN 0.756 nan 8.190 nan 0.000 0.428 129 N N 2.606 121.027 118.700 -0.464 0.000 2.408 129 N HA 0.345 5.084 4.740 -0.000 0.000 0.260 129 N C -0.030 175.386 175.510 -0.156 0.000 1.242 129 N CA -0.515 52.363 53.050 -0.287 0.000 0.959 129 N CB 1.327 39.818 38.487 0.006 0.000 1.201 129 N HN 0.747 nan 8.380 nan 0.000 0.511 130 I N 0.496 121.023 120.570 -0.071 0.000 2.845 130 I HA -0.002 4.168 4.170 -0.000 0.000 0.296 130 I C 1.249 177.352 176.117 -0.023 0.000 1.216 130 I CA 1.307 62.576 61.300 -0.052 0.000 1.438 130 I CB -0.124 37.864 38.000 -0.021 0.000 1.342 130 I HN 0.850 nan 8.210 nan 0.000 0.577 131 G N 4.578 113.359 108.800 -0.032 0.000 2.162 131 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 131 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 131 G C 0.264 175.175 174.900 0.018 0.000 0.976 131 G CA 0.186 45.282 45.100 -0.007 0.000 0.655 131 G HN 1.222 nan 8.290 nan 0.000 0.533 132 A N -0.779 122.042 122.820 0.003 0.000 2.271 132 A HA 0.763 5.083 4.320 -0.000 0.000 0.288 132 A C -0.552 177.105 177.584 0.122 0.000 1.094 132 A CA -0.316 51.740 52.037 0.031 0.000 0.828 132 A CB 0.979 19.963 19.000 -0.027 0.000 1.091 132 A HN 1.300 nan 8.150 nan 0.000 0.493 133 Y N 0.626 120.935 120.300 0.014 0.000 2.346 133 Y HA 0.505 5.055 4.550 -0.000 0.000 0.332 133 Y C -1.004 174.929 175.900 0.055 0.000 0.985 133 Y CA -0.588 57.577 58.100 0.108 0.000 1.112 133 Y CB 1.965 40.504 38.460 0.133 0.000 1.170 133 Y HN 0.397 nan 8.280 nan 0.000 0.447 134 V N 6.371 126.280 119.914 -0.009 0.000 2.326 134 V HA 0.233 4.353 4.120 -0.000 0.000 0.281 134 V C -0.105 175.964 176.094 -0.042 0.000 1.015 134 V CA -0.828 61.456 62.300 -0.027 0.000 0.823 134 V CB 1.053 32.774 31.823 -0.171 0.000 1.009 134 V HN 0.748 nan 8.190 nan 0.000 0.436 135 D N 2.679 123.189 120.400 0.182 0.000 2.414 135 D HA 0.186 4.826 4.640 -0.000 0.000 0.251 135 D C 0.476 176.835 176.300 0.098 0.000 1.252 135 D CA -0.305 53.829 54.000 0.225 0.000 0.999 135 D CB 0.878 41.876 40.800 0.330 0.000 1.093 135 D HN 0.589 nan 8.370 nan 0.000 0.515 136 E N -0.867 119.412 120.200 0.132 0.000 2.442 136 E HA 0.274 4.624 4.350 -0.000 0.000 0.262 136 E C 0.823 177.470 176.600 0.079 0.000 1.004 136 E CA 0.604 57.062 56.400 0.096 0.000 0.928 136 E CB 0.273 30.042 29.700 0.116 0.000 0.937 136 E HN 0.658 nan 8.360 nan 0.000 0.446 137 G N 2.938 111.778 108.800 0.066 0.000 2.168 137 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.263 137 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.263 137 G C 0.435 175.369 174.900 0.058 0.000 0.977 137 G CA 0.578 45.715 45.100 0.062 0.000 0.659 137 G HN 0.512 nan 8.290 nan 0.000 0.533 138 T N 0.716 115.294 114.554 0.039 0.000 2.910 138 T HA 0.580 4.930 4.350 -0.000 0.000 0.293 138 T C 0.353 175.055 174.700 0.003 0.000 1.015 138 T CA 0.212 62.327 62.100 0.024 0.000 1.094 138 T CB 1.313 70.183 68.868 0.003 0.000 0.968 138 T HN 0.346 nan 8.240 nan 0.000 0.521 139 M N 3.208 122.806 119.600 -0.004 0.000 2.383 139 M HA 0.521 5.001 4.480 -0.000 0.000 0.325 139 M C -1.666 174.531 176.300 -0.171 0.000 1.092 139 M CA -0.823 54.449 55.300 -0.046 0.000 0.961 139 M CB 1.374 34.005 32.600 0.052 0.000 1.672 139 M HN 0.283 nan 8.290 nan 0.000 0.438 140 V N 4.212 124.033 119.914 -0.155 0.000 2.313 140 V HA 0.247 4.367 4.120 -0.000 0.000 0.278 140 V C -0.102 175.886 176.094 -0.177 0.000 1.017 140 V CA -0.778 61.414 62.300 -0.180 0.000 0.823 140 V CB 1.017 32.764 31.823 -0.127 0.000 1.010 140 V HN 0.794 nan 8.190 nan 0.000 0.443 141 D N 2.891 123.151 120.400 -0.233 0.000 2.372 141 D HA 0.119 4.759 4.640 -0.000 0.000 0.243 141 D C 0.536 176.734 176.300 -0.170 0.000 1.297 141 D CA 0.084 53.980 54.000 -0.172 0.000 0.958 141 D CB 0.930 41.642 40.800 -0.147 0.000 1.114 141 D HN 0.508 nan 8.370 nan 0.000 0.496 142 T N 1.177 115.598 114.554 -0.222 0.000 2.902 142 T HA 0.005 4.354 4.350 -0.000 0.000 0.301 142 T C 0.118 174.644 174.700 -0.291 0.000 1.012 142 T CA 0.528 62.364 62.100 -0.440 0.000 1.151 142 T CB -0.311 68.183 68.868 -0.623 0.000 0.946 142 T HN 0.557 nan 8.240 nan 0.000 0.542 143 W N -0.442 120.858 121.300 0.002 0.000 4.141 143 W HA -0.203 4.457 4.660 -0.000 0.000 0.336 143 W C 0.642 177.160 176.519 -0.001 0.000 1.258 143 W CA -0.336 57.011 57.345 0.004 0.000 0.747 143 W CB -2.106 27.355 29.460 0.003 0.000 2.338 143 W HN 0.878 nan 8.180 nan 0.000 1.410 144 A N 0.261 123.161 122.820 0.133 0.000 2.264 144 A HA 0.874 5.194 4.320 -0.000 0.000 0.304 144 A C 0.336 177.979 177.584 0.098 0.000 1.100 144 A CA 0.145 52.224 52.037 0.070 0.000 0.839 144 A CB 0.810 19.789 19.000 -0.035 0.000 1.121 144 A HN 0.065 nan 8.150 nan 0.000 0.496 145 T N 0.809 115.406 114.554 0.072 0.000 2.881 145 T HA 0.446 4.796 4.350 -0.000 0.000 0.291 145 T C -0.950 173.779 174.700 0.048 0.000 0.990 145 T CA -0.284 61.877 62.100 0.102 0.000 0.976 145 T CB 1.264 70.210 68.868 0.129 0.000 0.970 145 T HN 0.420 nan 8.240 nan 0.000 0.438 146 V N 3.597 123.524 119.914 0.021 0.000 2.320 146 V HA 0.490 4.610 4.120 -0.000 0.000 0.265 146 V C 1.225 177.314 176.094 -0.009 0.000 1.048 146 V CA -0.676 61.610 62.300 -0.023 0.000 0.865 146 V CB 0.667 32.450 31.823 -0.068 0.000 1.043 146 V HN 1.041 nan 8.190 nan 0.000 0.474 147 G N 3.841 112.649 108.800 0.012 0.000 2.630 147 G HA2 0.237 4.197 3.960 -0.000 0.000 0.236 147 G HA3 0.237 4.197 3.960 -0.000 0.000 0.236 147 G C 0.549 175.455 174.900 0.009 0.000 1.248 147 G CA 0.064 45.182 45.100 0.029 0.000 0.844 147 G HN 0.955 nan 8.290 nan 0.000 0.588 148 S N -0.899 114.820 115.700 0.031 0.000 2.626 148 S HA 0.021 4.491 4.470 -0.000 0.000 0.303 148 S C 1.122 175.726 174.600 0.007 0.000 1.256 148 S CA 0.152 58.370 58.200 0.029 0.000 1.069 148 S CB -0.372 62.868 63.200 0.066 0.000 0.807 148 S HN 1.525 nan 8.310 nan 0.000 0.500 149 C N 0.871 120.170 119.300 -0.001 0.000 4.663 149 C HA -0.152 4.308 4.460 -0.000 0.000 0.272 149 C C 1.374 176.347 174.990 -0.029 0.000 1.566 149 C CA 0.256 59.266 59.018 -0.013 0.000 1.735 149 C CB -2.772 24.953 27.740 -0.024 0.000 1.857 149 C HN 1.442 nan 8.230 nan 0.000 0.674 150 A N 0.652 123.454 122.820 -0.030 0.000 2.483 150 A HA 0.436 4.756 4.320 -0.000 0.000 0.238 150 A C 0.347 177.904 177.584 -0.045 0.000 1.070 150 A CA 0.779 52.782 52.037 -0.056 0.000 0.770 150 A CB 0.233 19.203 19.000 -0.050 0.000 1.008 150 A HN 0.524 nan 8.150 nan 0.000 0.497 151 Q N 1.435 121.166 119.800 -0.114 0.000 2.348 151 Q HA 0.421 4.760 4.340 -0.000 0.000 0.265 151 Q C -1.017 174.931 176.000 -0.086 0.000 0.998 151 Q CA -0.345 55.397 55.803 -0.101 0.000 0.831 151 Q CB 1.534 30.105 28.738 -0.277 0.000 1.251 151 Q HN 0.550 nan 8.270 nan 0.000 0.456 152 I N 1.947 122.544 120.570 0.044 0.000 2.362 152 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 152 I C 1.050 177.236 176.117 0.115 0.000 0.994 152 I CA -0.502 60.822 61.300 0.039 0.000 1.158 152 I CB 0.908 38.922 38.000 0.022 0.000 1.315 152 I HN 0.512 nan 8.210 nan 0.000 0.451 153 G N 5.944 114.795 108.800 0.087 0.000 2.570 153 G HA2 0.238 4.197 3.960 -0.000 0.000 0.276 153 G HA3 0.238 4.197 3.960 -0.000 0.000 0.276 153 G C -0.027 174.951 174.900 0.130 0.000 1.346 153 G CA -0.562 44.619 45.100 0.136 0.000 1.034 153 G HN 0.550 nan 8.290 nan 0.000 0.512 154 K N 0.590 121.070 120.400 0.132 0.000 2.185 154 K HA 0.156 4.475 4.320 -0.000 0.000 0.271 154 K C -0.131 176.525 176.600 0.093 0.000 1.013 154 K CA -0.310 56.046 56.287 0.115 0.000 0.943 154 K CB 0.464 33.032 32.500 0.114 0.000 0.998 154 K HN 0.452 nan 8.250 nan 0.000 0.468 155 N N 0.011 118.762 118.700 0.085 0.000 2.696 155 N HA -0.169 4.571 4.740 -0.000 0.000 0.256 155 N C -1.278 174.290 175.510 0.097 0.000 1.031 155 N CA 0.458 53.560 53.050 0.086 0.000 0.730 155 N CB -1.251 37.285 38.487 0.081 0.000 0.894 155 N HN 0.165 nan 8.380 nan 0.000 0.544 156 V N 0.384 120.349 119.914 0.084 0.000 2.581 156 V HA 0.297 4.416 4.120 -0.000 0.000 0.303 156 V C 0.152 176.297 176.094 0.085 0.000 1.041 156 V CA -0.710 61.637 62.300 0.079 0.000 0.907 156 V CB 2.042 33.883 31.823 0.030 0.000 0.994 156 V HN 0.441 nan 8.190 nan 0.000 0.442 157 H N 4.671 123.753 119.070 0.019 0.000 2.595 157 H HA 0.547 5.103 4.556 -0.000 0.000 0.313 157 H C -0.885 174.316 175.328 -0.211 0.000 1.023 157 H CA -0.428 55.604 56.048 -0.027 0.000 1.218 157 H CB 0.842 30.691 29.762 0.146 0.000 1.403 157 H HN 0.502 nan 8.280 nan 0.000 0.477 158 L N 5.096 125.982 121.223 -0.563 0.000 2.259 158 L HA 0.303 4.643 4.340 -0.000 0.000 0.288 158 L C 0.284 176.804 176.870 -0.584 0.000 1.051 158 L CA -0.486 54.086 54.840 -0.447 0.000 0.824 158 L CB 0.958 42.853 42.059 -0.272 0.000 1.206 158 L HN 0.645 nan 8.230 nan 0.000 0.429 159 S N 1.469 116.899 115.700 -0.451 0.000 2.617 159 S HA 0.246 4.715 4.470 -0.000 0.000 0.255 159 S C 0.762 175.293 174.600 -0.114 0.000 1.318 159 S CA -0.396 57.684 58.200 -0.200 0.000 0.978 159 S CB 0.742 63.925 63.200 -0.028 0.000 0.961 159 S HN 0.731 nan 8.310 nan 0.000 0.582 160 G N -0.651 108.139 108.800 -0.018 0.000 2.414 160 G HA2 0.389 4.349 3.960 -0.000 0.000 0.236 160 G HA3 0.389 4.349 3.960 -0.000 0.000 0.236 160 G C 1.070 176.000 174.900 0.050 0.000 1.293 160 G CA -0.076 45.029 45.100 0.008 0.000 0.869 160 G HN 1.548 nan 8.290 nan 0.000 0.556 161 G N -0.110 108.754 108.800 0.106 0.000 2.203 161 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.263 161 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.263 161 G C 0.364 175.310 174.900 0.076 0.000 1.012 161 G CA 0.359 45.539 45.100 0.134 0.000 0.749 161 G HN 1.106 nan 8.290 nan 0.000 0.512 162 V N 0.232 120.162 119.914 0.027 0.000 2.546 162 V HA 0.689 4.809 4.120 -0.000 0.000 0.284 162 V C 1.038 177.141 176.094 0.015 0.000 1.050 162 V CA 0.430 62.727 62.300 -0.004 0.000 0.981 162 V CB 1.702 33.477 31.823 -0.080 0.000 0.990 162 V HN 0.748 nan 8.190 nan 0.000 0.474 163 G N 5.160 113.976 108.800 0.027 0.000 2.470 163 G HA2 0.639 4.599 3.960 -0.000 0.000 0.320 163 G HA3 0.639 4.599 3.960 -0.000 0.000 0.320 163 G C -1.015 173.892 174.900 0.013 0.000 1.245 163 G CA -0.451 44.668 45.100 0.031 0.000 0.935 163 G HN 0.425 nan 8.290 nan 0.000 0.476 164 I N 2.610 123.182 120.570 0.003 0.000 2.354 164 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 164 I C 1.217 177.332 176.117 -0.005 0.000 1.007 164 I CA -0.975 60.317 61.300 -0.014 0.000 1.167 164 I CB 0.641 38.620 38.000 -0.035 0.000 1.320 164 I HN 0.559 nan 8.210 nan 0.000 0.458 165 G N 4.613 113.411 108.800 -0.004 0.000 2.368 165 G HA2 0.304 4.263 3.960 -0.000 0.000 0.233 165 G HA3 0.304 4.263 3.960 -0.000 0.000 0.233 165 G C 0.537 175.432 174.900 -0.007 0.000 1.267 165 G CA 0.080 45.179 45.100 -0.002 0.000 0.873 165 G HN 0.780 nan 8.290 nan 0.000 0.539 166 G N -0.993 107.809 108.800 0.003 0.000 2.606 166 G HA2 0.532 4.492 3.960 -0.000 0.000 0.262 166 G HA3 0.532 4.492 3.960 -0.000 0.000 0.262 166 G C 0.862 175.761 174.900 -0.001 0.000 1.394 166 G CA 0.316 45.419 45.100 0.005 0.000 1.044 166 G HN 1.461 nan 8.290 nan 0.000 0.553 167 V N -2.536 117.380 119.914 0.004 0.000 3.398 167 V HA 0.360 4.479 4.120 -0.000 0.000 0.298 167 V C 1.856 177.955 176.094 0.007 0.000 1.496 167 V CA 0.175 62.477 62.300 0.003 0.000 1.044 167 V CB -0.586 31.238 31.823 0.001 0.000 0.880 167 V HN 0.470 nan 8.190 nan 0.000 0.443 168 L N 0.709 121.934 121.223 0.002 0.000 2.034 168 L HA 0.338 4.678 4.340 -0.000 0.000 0.203 168 L C 1.237 178.079 176.870 -0.047 0.000 1.074 168 L CA 1.712 56.537 54.840 -0.026 0.000 0.748 168 L CB 0.005 42.031 42.059 -0.056 0.000 0.905 168 L HN 0.435 nan 8.230 nan 0.000 0.439 169 E N 0.147 120.320 120.200 -0.046 0.000 2.317 169 E HA 0.317 4.667 4.350 -0.000 0.000 0.270 169 E C -2.379 174.203 176.600 -0.031 0.000 0.899 169 E CA -1.615 54.758 56.400 -0.045 0.000 0.814 169 E CB 1.627 31.286 29.700 -0.068 0.000 1.296 169 E HN 0.013 nan 8.360 nan 0.000 0.404 170 P HA 0.155 nan 4.420 nan 0.000 0.275 170 P C -0.678 176.616 177.300 -0.010 0.000 1.227 170 P CA -0.626 62.463 63.100 -0.018 0.000 0.781 170 P CB 0.480 32.173 31.700 -0.012 0.000 0.906 171 L N 2.862 124.082 121.223 -0.005 0.000 2.601 171 L HA -0.016 4.324 4.340 -0.000 0.000 0.277 171 L C 0.120 176.998 176.870 0.013 0.000 1.219 171 L CA 0.988 55.834 54.840 0.009 0.000 0.915 171 L CB -0.011 42.062 42.059 0.023 0.000 1.160 171 L HN 0.293 nan 8.230 nan 0.000 0.494 172 Q N 3.156 122.964 119.800 0.013 0.000 2.387 172 Q HA 0.453 4.793 4.340 -0.000 0.000 0.273 172 Q C 0.427 176.435 176.000 0.012 0.000 1.089 172 Q CA 0.050 55.859 55.803 0.010 0.000 0.824 172 Q CB 1.953 30.692 28.738 0.002 0.000 1.367 172 Q HN 0.800 nan 8.270 nan 0.000 0.443 173 A N 2.390 125.217 122.820 0.012 0.000 1.840 173 A HA -0.005 4.314 4.320 -0.000 0.000 0.214 173 A C 0.573 178.158 177.584 0.002 0.000 1.198 173 A CA 1.070 53.115 52.037 0.013 0.000 0.608 173 A CB 0.050 19.061 19.000 0.018 0.000 0.839 173 A HN 0.690 nan 8.150 nan 0.000 0.443 174 N N 0.010 118.708 118.700 -0.004 0.000 2.384 174 N HA 0.480 5.220 4.740 -0.000 0.000 0.301 174 N C -3.059 172.428 175.510 -0.038 0.000 1.133 174 N CA -1.412 51.626 53.050 -0.019 0.000 0.853 174 N CB 1.133 39.611 38.487 -0.014 0.000 1.241 174 N HN 0.069 nan 8.380 nan 0.000 0.502 175 P HA 0.196 nan 4.420 nan 0.000 0.274 175 P C -0.346 176.885 177.300 -0.114 0.000 1.256 175 P CA -0.107 62.945 63.100 -0.081 0.000 0.795 175 P CB 0.357 32.000 31.700 -0.096 0.000 1.038 176 T N 0.956 115.442 114.554 -0.113 0.000 2.882 176 T HA 0.569 4.918 4.350 -0.000 0.000 0.287 176 T C 0.168 174.739 174.700 -0.214 0.000 0.992 176 T CA 0.009 62.029 62.100 -0.133 0.000 1.076 176 T CB -0.041 68.776 68.868 -0.084 0.000 0.961 176 T HN 0.165 nan 8.240 nan 0.000 0.490 177 I N 3.413 123.812 120.570 -0.285 0.000 2.533 177 I HA 0.417 4.586 4.170 -0.000 0.000 0.290 177 I C -0.856 175.072 176.117 -0.315 0.000 1.056 177 I CA -0.797 60.243 61.300 -0.432 0.000 1.057 177 I CB 1.922 39.385 38.000 -0.894 0.000 1.240 177 I HN 0.391 nan 8.210 nan 0.000 0.423 178 I N 5.107 125.533 120.570 -0.241 0.000 2.382 178 I HA 0.395 4.565 4.170 -0.000 0.000 0.286 178 I C 0.307 176.380 176.117 -0.074 0.000 1.002 178 I CA -0.525 60.699 61.300 -0.127 0.000 1.135 178 I CB 1.106 39.058 38.000 -0.080 0.000 1.288 178 I HN 0.645 nan 8.210 nan 0.000 0.448 179 E N 3.757 123.949 120.200 -0.013 0.000 2.397 179 E HA 0.076 4.426 4.350 -0.000 0.000 0.254 179 E C -0.369 176.285 176.600 0.091 0.000 1.231 179 E CA -0.498 55.960 56.400 0.098 0.000 0.954 179 E CB 0.786 30.580 29.700 0.156 0.000 1.024 179 E HN 0.418 nan 8.360 nan 0.000 0.481 180 D N 1.681 122.153 120.400 0.120 0.000 2.419 180 D HA -0.071 4.568 4.640 -0.000 0.000 0.236 180 D C 0.068 176.419 176.300 0.085 0.000 1.165 180 D CA 0.491 54.551 54.000 0.101 0.000 0.882 180 D CB 0.232 41.092 40.800 0.099 0.000 1.201 180 D HN 0.397 nan 8.370 nan 0.000 0.443 181 N N -0.787 117.964 118.700 0.085 0.000 2.725 181 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 181 N C -0.680 174.890 175.510 0.099 0.000 1.103 181 N CA 0.476 53.578 53.050 0.087 0.000 0.707 181 N CB -1.755 36.775 38.487 0.071 0.000 1.043 181 N HN 0.314 nan 8.380 nan 0.000 0.553 182 C N 0.395 119.754 119.300 0.098 0.000 2.364 182 C HA 0.665 5.125 4.460 -0.000 0.000 0.356 182 C C 0.630 175.716 174.990 0.160 0.000 1.201 182 C CA -0.768 58.313 59.018 0.105 0.000 2.227 182 C CB 0.528 28.300 27.740 0.052 0.000 2.387 182 C HN 0.365 nan 8.230 nan 0.000 0.546 183 F N 4.352 124.327 119.950 0.041 0.000 2.477 183 F HA 0.692 5.219 4.527 -0.000 0.000 0.335 183 F C -0.682 175.151 175.800 0.054 0.000 1.130 183 F CA -0.848 57.195 58.000 0.072 0.000 0.948 183 F CB 0.507 39.539 39.000 0.053 0.000 1.154 183 F HN 0.337 nan 8.300 nan 0.000 0.439 184 I N 5.786 125.930 120.570 -0.711 0.000 2.362 184 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 184 I C 0.818 176.495 176.117 -0.734 0.000 0.994 184 I CA -0.548 60.437 61.300 -0.525 0.000 1.158 184 I CB 0.759 38.584 38.000 -0.292 0.000 1.315 184 I HN 0.735 nan 8.210 nan 0.000 0.451 185 G N 4.200 112.772 108.800 -0.381 0.000 2.594 185 G HA2 0.371 4.331 3.960 -0.000 0.000 0.243 185 G HA3 0.371 4.331 3.960 -0.000 0.000 0.243 185 G C 0.378 175.222 174.900 -0.093 0.000 1.229 185 G CA -0.293 44.734 45.100 -0.122 0.000 0.843 185 G HN 0.878 nan 8.290 nan 0.000 0.578 186 A N 1.669 124.491 122.820 0.002 0.000 2.587 186 A HA 0.305 4.625 4.320 -0.000 0.000 0.235 186 A C 1.427 179.021 177.584 0.015 0.000 1.044 186 A CA 0.495 52.545 52.037 0.021 0.000 0.754 186 A CB -0.020 19.022 19.000 0.070 0.000 0.968 186 A HN 1.194 nan 8.150 nan 0.000 0.509 187 R N 0.258 120.778 120.500 0.034 0.000 3.847 187 R HA -0.147 4.192 4.340 -0.000 0.000 0.304 187 R C 0.095 176.428 176.300 0.055 0.000 1.203 187 R CA 1.071 57.214 56.100 0.071 0.000 0.835 187 R CB -2.845 27.520 30.300 0.107 0.000 1.253 187 R HN 0.593 nan 8.270 nan 0.000 0.516 188 S N 0.456 116.135 115.700 -0.034 0.000 2.652 188 S HA 0.412 4.882 4.470 -0.000 0.000 0.270 188 S C 0.110 174.721 174.600 0.020 0.000 1.243 188 S CA -0.636 57.488 58.200 -0.126 0.000 0.999 188 S CB 2.276 65.374 63.200 -0.170 0.000 0.973 188 S HN 0.284 nan 8.310 nan 0.000 0.544 189 E N 0.820 121.069 120.200 0.082 0.000 2.256 189 E HA 0.561 4.911 4.350 -0.000 0.000 0.268 189 E C -1.896 174.757 176.600 0.088 0.000 0.877 189 E CA -0.568 55.920 56.400 0.146 0.000 0.757 189 E CB 1.354 31.213 29.700 0.266 0.000 1.183 189 E HN 0.261 nan 8.360 nan 0.000 0.418 190 V N 5.401 125.339 119.914 0.039 0.000 2.443 190 V HA 0.642 4.762 4.120 -0.000 0.000 0.293 190 V C -0.296 175.805 176.094 0.011 0.000 1.021 190 V CA -0.633 61.678 62.300 0.019 0.000 0.848 190 V CB 1.106 32.919 31.823 -0.016 0.000 0.998 190 V HN 0.625 nan 8.190 nan 0.000 0.424 191 V N 0.760 120.686 119.914 0.022 0.000 3.156 191 V HA 0.736 4.856 4.120 -0.000 0.000 0.310 191 V C -0.040 176.060 176.094 0.010 0.000 1.234 191 V CA -1.063 61.244 62.300 0.012 0.000 1.065 191 V CB 1.788 33.623 31.823 0.021 0.000 1.088 191 V HN 0.844 nan 8.190 nan 0.000 0.451 192 E N 0.611 120.813 120.200 0.004 0.000 2.389 192 E HA -0.159 4.190 4.350 -0.000 0.000 0.243 192 E C 0.949 177.550 176.600 0.002 0.000 1.154 192 E CA 0.678 57.083 56.400 0.008 0.000 0.723 192 E CB -1.716 27.999 29.700 0.024 0.000 1.261 192 E HN 2.240 nan 8.360 nan 0.000 0.390 193 G N -0.962 107.826 108.800 -0.021 0.000 2.198 193 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.260 193 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.260 193 G C 0.371 175.250 174.900 -0.035 0.000 1.025 193 G CA 0.210 45.287 45.100 -0.038 0.000 0.769 193 G HN 0.382 nan 8.290 nan 0.000 0.507 194 V N 0.502 120.399 119.914 -0.028 0.000 2.775 194 V HA 0.508 4.627 4.120 -0.000 0.000 0.299 194 V C 0.978 177.032 176.094 -0.066 0.000 1.062 194 V CA -0.092 62.198 62.300 -0.017 0.000 1.063 194 V CB 1.510 33.336 31.823 0.005 0.000 0.994 194 V HN 0.321 nan 8.190 nan 0.000 0.483 195 I N 4.351 124.887 120.570 -0.057 0.000 2.378 195 I HA 0.371 4.540 4.170 -0.000 0.000 0.291 195 I C -0.555 175.524 176.117 -0.062 0.000 0.992 195 I CA -0.674 60.563 61.300 -0.105 0.000 1.154 195 I CB 1.857 39.798 38.000 -0.097 0.000 1.315 195 I HN 0.238 nan 8.210 nan 0.000 0.448 196 V N 6.051 125.918 119.914 -0.077 0.000 2.333 196 V HA 0.222 4.342 4.120 -0.000 0.000 0.274 196 V C 0.331 176.418 176.094 -0.011 0.000 1.028 196 V CA -0.801 61.475 62.300 -0.039 0.000 0.851 196 V CB 0.508 32.307 31.823 -0.039 0.000 1.000 196 V HN 0.689 nan 8.190 nan 0.000 0.456 197 E N 3.567 123.773 120.200 0.010 0.000 2.398 197 E HA 0.127 4.477 4.350 -0.000 0.000 0.263 197 E C 0.317 176.945 176.600 0.046 0.000 1.046 197 E CA -0.272 56.156 56.400 0.046 0.000 0.908 197 E CB 0.877 30.602 29.700 0.040 0.000 0.963 197 E HN 0.876 nan 8.360 nan 0.000 0.431 198 E N 0.705 120.947 120.200 0.070 0.000 2.467 198 E HA 0.008 4.358 4.350 -0.000 0.000 0.264 198 E C 0.672 177.302 176.600 0.050 0.000 1.020 198 E CA 0.251 56.691 56.400 0.066 0.000 0.945 198 E CB 0.103 29.850 29.700 0.077 0.000 0.942 198 E HN 0.745 nan 8.360 nan 0.000 0.449 199 G N 2.382 111.215 108.800 0.055 0.000 2.168 199 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.257 199 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.257 199 G C -0.018 174.910 174.900 0.048 0.000 0.997 199 G CA 0.402 45.532 45.100 0.051 0.000 0.708 199 G HN 0.561 nan 8.290 nan 0.000 0.520 200 S N -1.360 114.370 115.700 0.050 0.000 2.632 200 S HA 0.658 5.128 4.470 -0.000 0.000 0.271 200 S C 0.168 174.820 174.600 0.087 0.000 1.260 200 S CA -0.465 57.761 58.200 0.043 0.000 1.010 200 S CB 2.519 65.730 63.200 0.019 0.000 0.965 200 S HN 0.657 nan 8.310 nan 0.000 0.534 201 V N 3.396 123.362 119.914 0.088 0.000 2.409 201 V HA 0.367 4.487 4.120 -0.000 0.000 0.290 201 V C -0.815 175.361 176.094 0.136 0.000 1.017 201 V CA -0.615 61.788 62.300 0.172 0.000 0.841 201 V CB 1.255 33.150 31.823 0.120 0.000 1.003 201 V HN 0.685 nan 8.190 nan 0.000 0.426 202 I N 3.327 123.986 120.570 0.148 0.000 2.336 202 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 202 I C 0.880 177.064 176.117 0.111 0.000 0.991 202 I CA 0.275 61.615 61.300 0.068 0.000 1.227 202 I CB 1.456 39.454 38.000 -0.004 0.000 1.366 202 I HN 0.593 nan 8.210 nan 0.000 0.466 203 S N 5.806 121.553 115.700 0.079 0.000 2.618 203 S HA 0.411 4.881 4.470 -0.000 0.000 0.254 203 S C 0.446 175.075 174.600 0.048 0.000 1.284 203 S CA -0.346 57.912 58.200 0.097 0.000 0.975 203 S CB 0.483 63.715 63.200 0.053 0.000 1.022 203 S HN 0.495 nan 8.310 nan 0.000 0.571 204 M N 0.767 120.396 119.600 0.048 0.000 2.255 204 M HA 0.360 4.840 4.480 -0.000 0.000 0.336 204 M C 1.365 177.634 176.300 -0.052 0.000 1.135 204 M CA 0.535 55.842 55.300 0.012 0.000 1.145 204 M CB 0.249 32.879 32.600 0.049 0.000 1.473 204 M HN 0.908 nan 8.290 nan 0.000 0.462 205 G N 1.475 110.210 108.800 -0.108 0.000 2.341 205 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.292 205 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.292 205 G C -0.447 174.128 174.900 -0.542 0.000 1.021 205 G CA -0.170 44.797 45.100 -0.222 0.000 0.905 205 G HN 0.550 nan 8.290 nan 0.000 0.508 206 V N 0.338 119.890 119.914 -0.602 0.000 2.459 206 V HA 0.655 4.775 4.120 -0.000 0.000 0.295 206 V C -0.437 175.258 176.094 -0.665 0.000 1.029 206 V CA -0.934 61.123 62.300 -0.406 0.000 0.874 206 V CB 1.452 33.204 31.823 -0.118 0.000 0.985 206 V HN 0.256 nan 8.190 nan 0.000 0.438 207 Y N 5.087 125.483 120.300 0.160 0.000 2.326 207 Y HA 0.700 5.249 4.550 -0.000 0.000 0.331 207 Y C -0.304 175.660 175.900 0.107 0.000 0.962 207 Y CA -1.053 57.066 58.100 0.032 0.000 1.167 207 Y CB 1.496 39.859 38.460 -0.162 0.000 1.148 207 Y HN 0.406 nan 8.280 nan 0.000 0.463 208 L N 3.682 125.008 121.223 0.172 0.000 2.343 208 L HA 0.902 5.242 4.340 -0.000 0.000 0.278 208 L C 0.420 177.353 176.870 0.106 0.000 0.996 208 L CA -0.519 54.403 54.840 0.136 0.000 0.831 208 L CB 1.762 43.869 42.059 0.079 0.000 1.232 208 L HN 0.800 nan 8.230 nan 0.000 0.413 209 G N 0.634 109.502 108.800 0.114 0.000 3.042 209 G HA2 0.312 4.272 3.960 -0.000 0.000 0.278 209 G HA3 0.312 4.272 3.960 -0.000 0.000 0.278 209 G C 0.023 174.991 174.900 0.113 0.000 1.371 209 G CA -0.263 44.891 45.100 0.091 0.000 1.009 209 G HN 0.432 nan 8.290 nan 0.000 0.523 210 Q N -0.258 119.605 119.800 0.105 0.000 2.291 210 Q HA -0.069 4.271 4.340 -0.000 0.000 0.206 210 Q C 2.330 178.461 176.000 0.218 0.000 0.976 210 Q CA 1.429 57.317 55.803 0.142 0.000 0.875 210 Q CB -0.019 28.776 28.738 0.094 0.000 0.927 210 Q HN 0.431 nan 8.270 nan 0.000 0.450 211 S N 0.157 115.968 115.700 0.186 0.000 2.593 211 S HA 0.041 4.511 4.470 -0.000 0.000 0.217 211 S C 0.630 175.388 174.600 0.263 0.000 0.966 211 S CA -0.023 58.318 58.200 0.235 0.000 0.914 211 S CB 0.185 63.474 63.200 0.148 0.000 0.776 211 S HN 0.195 nan 8.310 nan 0.000 0.523 212 T N 3.626 118.299 114.554 0.199 0.000 2.779 212 T HA 0.240 4.589 4.350 -0.000 0.000 0.296 212 T C 0.223 174.883 174.700 -0.066 0.000 0.938 212 T CA -0.237 61.941 62.100 0.131 0.000 1.119 212 T CB 0.472 69.442 68.868 0.169 0.000 0.891 212 T HN 0.210 nan 8.240 nan 0.000 0.526 213 R N 2.769 123.183 120.500 -0.144 0.000 2.347 213 R HA 0.304 4.644 4.340 -0.000 0.000 0.304 213 R C -0.158 176.036 176.300 -0.177 0.000 1.072 213 R CA -0.112 55.763 56.100 -0.374 0.000 0.980 213 R CB 0.275 30.442 30.300 -0.222 0.000 0.986 213 R HN 0.609 nan 8.270 nan 0.000 0.448 214 I N 4.482 124.956 120.570 -0.161 0.000 2.337 214 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 214 I C -0.686 175.496 176.117 0.107 0.000 1.041 214 I CA -0.666 60.629 61.300 -0.008 0.000 1.199 214 I CB 0.435 38.441 38.000 0.010 0.000 1.370 214 I HN 0.494 nan 8.210 nan 0.000 0.470 215 Y N 6.341 126.610 120.300 -0.052 0.000 2.320 215 Y HA 0.276 4.826 4.550 -0.000 0.000 0.334 215 Y C -0.052 175.854 175.900 0.009 0.000 1.055 215 Y CA -0.750 57.334 58.100 -0.027 0.000 1.143 215 Y CB 0.983 39.403 38.460 -0.067 0.000 1.193 215 Y HN 0.440 nan 8.280 nan 0.000 0.477 216 D N 6.443 126.447 120.400 -0.661 0.000 2.467 216 D HA 0.137 4.777 4.640 -0.000 0.000 0.220 216 D C 0.864 176.607 176.300 -0.929 0.000 1.103 216 D CA -0.416 53.256 54.000 -0.547 0.000 0.886 216 D CB 0.665 41.342 40.800 -0.206 0.000 1.025 216 D HN 0.878 nan 8.370 nan 0.000 0.514 217 R N 2.655 122.705 120.500 -0.750 0.000 2.139 217 R HA -0.153 4.187 4.340 -0.000 0.000 0.243 217 R C 1.446 177.604 176.300 -0.237 0.000 1.145 217 R CA 0.962 56.791 56.100 -0.452 0.000 0.976 217 R CB -0.064 30.175 30.300 -0.101 0.000 0.866 217 R HN 0.386 nan 8.270 nan 0.000 0.449 218 E N 0.714 120.794 120.200 -0.200 0.000 1.999 218 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 218 E C 2.146 178.687 176.600 -0.098 0.000 0.995 218 E CA 2.069 58.403 56.400 -0.109 0.000 0.825 218 E CB -0.053 29.597 29.700 -0.083 0.000 0.777 218 E HN 0.566 nan 8.360 nan 0.000 0.459 219 T N -2.777 111.711 114.554 -0.111 0.000 2.951 219 T HA 0.027 4.377 4.350 -0.000 0.000 0.268 219 T C 1.544 176.207 174.700 -0.062 0.000 1.073 219 T CA 1.345 63.403 62.100 -0.070 0.000 1.134 219 T CB 0.058 68.898 68.868 -0.046 0.000 0.884 219 T HN 0.428 nan 8.240 nan 0.000 0.479 220 G N 0.956 109.680 108.800 -0.127 0.000 2.176 220 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 220 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 220 G C -0.166 174.775 174.900 0.068 0.000 0.979 220 G CA 0.268 45.392 45.100 0.040 0.000 0.641 220 G HN 0.865 nan 8.290 nan 0.000 0.530 221 E N 0.430 120.594 120.200 -0.060 0.000 2.289 221 E HA 0.515 4.865 4.350 -0.000 0.000 0.278 221 E C 0.169 176.699 176.600 -0.117 0.000 1.032 221 E CA -0.646 55.698 56.400 -0.093 0.000 0.854 221 E CB 0.310 29.915 29.700 -0.158 0.000 1.046 221 E HN 0.320 nan 8.360 nan 0.000 0.409 222 I N 5.559 126.072 120.570 -0.097 0.000 2.339 222 I HA 0.223 4.392 4.170 -0.000 0.000 0.290 222 I C 0.206 176.188 176.117 -0.224 0.000 0.994 222 I CA -0.657 60.608 61.300 -0.057 0.000 1.191 222 I CB 0.905 38.920 38.000 0.025 0.000 1.343 222 I HN 0.511 nan 8.210 nan 0.000 0.458 223 H N 5.835 124.867 119.070 -0.064 0.000 2.544 223 H HA 0.471 5.027 4.556 -0.000 0.000 0.342 223 H C -1.420 173.816 175.328 -0.154 0.000 1.185 223 H CA -0.439 55.597 56.048 -0.019 0.000 1.264 223 H CB 2.108 31.867 29.762 -0.006 0.000 1.607 223 H HN 0.399 nan 8.280 nan 0.000 0.550 224 Y N -1.324 119.076 120.300 0.168 0.000 2.396 224 Y HA 0.338 4.888 4.550 -0.000 0.000 0.332 224 Y C 0.833 176.791 175.900 0.096 0.000 1.034 224 Y CA 0.213 58.380 58.100 0.111 0.000 1.057 224 Y CB 2.079 40.583 38.460 0.074 0.000 1.220 224 Y HN 1.006 nan 8.280 nan 0.000 0.440 225 G N 2.823 111.747 108.800 0.207 0.000 2.217 225 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 225 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 225 G C -0.163 174.787 174.900 0.082 0.000 0.990 225 G CA 0.233 45.413 45.100 0.133 0.000 0.627 225 G HN 0.803 nan 8.290 nan 0.000 0.522 226 R N -1.718 118.829 120.500 0.078 0.000 2.664 226 R HA 0.666 5.006 4.340 -0.000 0.000 0.266 226 R C -1.496 174.787 176.300 -0.030 0.000 1.046 226 R CA -0.956 55.161 56.100 0.028 0.000 0.885 226 R CB 1.427 31.756 30.300 0.048 0.000 1.254 226 R HN 0.371 nan 8.270 nan 0.000 0.465 227 V N 2.616 122.499 119.914 -0.052 0.000 2.334 227 V HA 0.400 4.519 4.120 -0.000 0.000 0.281 227 V C -2.172 173.864 176.094 -0.096 0.000 1.016 227 V CA -2.274 59.965 62.300 -0.100 0.000 0.832 227 V CB 1.442 33.228 31.823 -0.061 0.000 0.999 227 V HN 0.711 nan 8.190 nan 0.000 0.439 228 P HA 0.084 nan 4.420 nan 0.000 0.264 228 P C 0.046 177.310 177.300 -0.060 0.000 1.193 228 P CA 0.204 63.235 63.100 -0.115 0.000 0.763 228 P CB 0.451 32.037 31.700 -0.190 0.000 0.810 229 A N 3.864 126.673 122.820 -0.018 0.000 2.587 229 A HA 0.350 4.670 4.320 -0.000 0.000 0.235 229 A C 1.564 179.144 177.584 -0.007 0.000 1.044 229 A CA 0.837 52.874 52.037 0.001 0.000 0.754 229 A CB -1.364 17.647 19.000 0.019 0.000 0.968 229 A HN 0.923 nan 8.150 nan 0.000 0.509 230 G N 1.938 110.739 108.800 0.001 0.000 2.143 230 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.248 230 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.248 230 G C 0.345 175.238 174.900 -0.012 0.000 0.991 230 G CA 0.387 45.487 45.100 -0.001 0.000 0.689 230 G HN 1.219 nan 8.290 nan 0.000 0.522 231 S N -1.287 114.401 115.700 -0.021 0.000 2.646 231 S HA 0.688 5.158 4.470 -0.000 0.000 0.276 231 S C 0.228 174.820 174.600 -0.014 0.000 1.222 231 S CA -0.510 57.670 58.200 -0.033 0.000 1.014 231 S CB 2.480 65.641 63.200 -0.064 0.000 0.991 231 S HN 0.670 nan 8.310 nan 0.000 0.533 232 V N 2.782 122.685 119.914 -0.018 0.000 2.378 232 V HA 0.440 4.559 4.120 -0.000 0.000 0.288 232 V C -0.602 175.485 176.094 -0.011 0.000 1.016 232 V CA -0.557 61.741 62.300 -0.003 0.000 0.840 232 V CB 1.379 33.197 31.823 -0.009 0.000 0.994 232 V HN 0.677 nan 8.190 nan 0.000 0.431 233 V N 5.830 125.745 119.914 0.001 0.000 2.555 233 V HA 0.803 4.923 4.120 -0.000 0.000 0.302 233 V C -0.157 175.933 176.094 -0.006 0.000 1.038 233 V CA -0.635 61.657 62.300 -0.013 0.000 0.887 233 V CB 1.887 33.699 31.823 -0.018 0.000 0.991 233 V HN 0.760 nan 8.190 nan 0.000 0.434 234 V N 0.897 120.799 119.914 -0.021 0.000 3.130 234 V HA 0.746 4.866 4.120 -0.000 0.000 0.310 234 V C -0.155 175.907 176.094 -0.054 0.000 1.158 234 V CA -0.572 61.717 62.300 -0.018 0.000 1.029 234 V CB 2.120 33.939 31.823 -0.007 0.000 1.057 234 V HN 0.703 nan 8.190 nan 0.000 0.436 235 S N 0.875 116.549 115.700 -0.042 0.000 2.576 235 S HA 0.802 5.272 4.470 -0.000 0.000 0.276 235 S C 0.376 174.887 174.600 -0.148 0.000 1.339 235 S CA 0.513 58.640 58.200 -0.122 0.000 1.039 235 S CB 0.931 64.192 63.200 0.102 0.000 0.902 235 S HN 1.604 nan 8.310 nan 0.000 0.516 236 G N 1.761 110.379 108.800 -0.303 0.000 2.731 236 G HA2 0.529 4.489 3.960 -0.000 0.000 0.309 236 G HA3 0.529 4.489 3.960 -0.000 0.000 0.309 236 G C -1.670 173.098 174.900 -0.220 0.000 1.273 236 G CA -0.671 44.324 45.100 -0.175 0.000 0.798 236 G HN 0.614 nan 8.290 nan 0.000 0.509 237 N N -0.977 117.645 118.700 -0.130 0.000 2.331 237 N HA 0.495 5.235 4.740 -0.000 0.000 0.280 237 N C -1.604 173.831 175.510 -0.125 0.000 1.155 237 N CA -0.541 52.449 53.050 -0.100 0.000 0.822 237 N CB 2.803 41.271 38.487 -0.030 0.000 1.619 237 N HN 0.260 nan 8.380 nan 0.000 0.476 238 L N 2.206 123.343 121.223 -0.143 0.000 2.334 238 L HA 0.612 4.952 4.340 -0.000 0.000 0.273 238 L C -2.203 174.550 176.870 -0.194 0.000 1.013 238 L CA -1.722 53.001 54.840 -0.196 0.000 0.816 238 L CB 2.211 44.122 42.059 -0.247 0.000 1.278 238 L HN 0.349 nan 8.230 nan 0.000 0.431 239 P HA 0.218 nan 4.420 nan 0.000 0.282 239 P C -0.888 176.228 177.300 -0.307 0.000 1.259 239 P CA -0.593 62.358 63.100 -0.248 0.000 0.826 239 P CB 1.352 32.948 31.700 -0.173 0.000 1.064 240 S N -0.407 115.013 115.700 -0.465 0.000 2.624 240 S HA 0.377 4.847 4.470 -0.000 0.000 0.263 240 S C 1.703 176.195 174.600 -0.181 0.000 1.287 240 S CA 0.110 58.060 58.200 -0.416 0.000 0.990 240 S CB -0.063 62.761 63.200 -0.627 0.000 0.950 240 S HN 0.564 nan 8.310 nan 0.000 0.561 241 K N 0.886 121.230 120.400 -0.092 0.000 2.032 241 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 241 K C 1.365 177.946 176.600 -0.032 0.000 1.048 241 K CA 2.059 58.318 56.287 -0.047 0.000 0.927 241 K CB -1.824 30.667 32.500 -0.014 0.000 0.712 241 K HN 0.970 nan 8.250 nan 0.000 0.441 242 D N -2.386 118.009 120.400 -0.007 0.000 2.363 242 D HA 0.190 4.830 4.640 -0.000 0.000 0.226 242 D C 1.153 177.453 176.300 0.001 0.000 1.020 242 D CA 0.687 54.693 54.000 0.011 0.000 0.892 242 D CB -0.304 40.523 40.800 0.045 0.000 0.900 242 D HN 0.687 nan 8.370 nan 0.000 0.531 243 G N -0.065 108.710 108.800 -0.040 0.000 2.168 243 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.257 243 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.257 243 G C 1.131 176.028 174.900 -0.005 0.000 0.997 243 G CA 0.643 45.713 45.100 -0.051 0.000 0.708 243 G HN 0.412 nan 8.290 nan 0.000 0.520 244 S N -1.066 114.670 115.700 0.059 0.000 2.453 244 S HA 0.345 4.815 4.470 -0.000 0.000 0.231 244 S C 0.736 175.504 174.600 0.279 0.000 1.005 244 S CA 1.791 60.094 58.200 0.171 0.000 0.949 244 S CB -0.130 63.219 63.200 0.247 0.000 0.774 244 S HN 1.594 nan 8.310 nan 0.000 0.510 245 Y N -1.260 119.041 120.300 0.002 0.000 2.818 245 Y HA 0.634 5.183 4.550 -0.000 0.000 0.341 245 Y C -1.041 174.860 175.900 0.003 0.000 1.283 245 Y CA -1.374 56.729 58.100 0.005 0.000 1.075 245 Y CB 0.521 38.986 38.460 0.009 0.000 1.370 245 Y HN -0.055 nan 8.280 nan 0.000 0.448 246 S N 0.960 116.611 115.700 -0.082 0.000 2.564 246 S HA 0.857 5.327 4.470 -0.000 0.000 0.274 246 S C -1.803 172.818 174.600 0.035 0.000 1.124 246 S CA -0.812 57.291 58.200 -0.163 0.000 0.869 246 S CB 1.992 65.140 63.200 -0.086 0.000 1.105 246 S HN 0.866 nan 8.310 nan 0.000 0.472 247 L N 2.104 123.329 121.223 0.003 0.000 2.342 247 L HA 0.542 4.882 4.340 -0.000 0.000 0.271 247 L C -0.541 176.395 176.870 0.111 0.000 1.008 247 L CA -1.187 53.724 54.840 0.119 0.000 0.818 247 L CB 1.626 43.770 42.059 0.141 0.000 1.296 247 L HN 0.887 nan 8.230 nan 0.000 0.427 248 Y N 2.305 122.636 120.300 0.051 0.000 2.788 248 Y HA 0.204 4.754 4.550 -0.000 0.000 0.341 248 Y C 0.209 176.132 175.900 0.037 0.000 1.258 248 Y CA 0.030 58.161 58.100 0.052 0.000 1.503 248 Y CB 0.576 39.085 38.460 0.082 0.000 1.325 248 Y HN 0.758 nan 8.280 nan 0.000 0.614 249 C N 2.807 121.729 119.300 -0.629 0.000 3.306 249 C HA 0.874 5.334 4.460 -0.000 0.000 0.335 249 C C -0.800 173.791 174.990 -0.666 0.000 1.382 249 C CA -0.849 57.918 59.018 -0.419 0.000 1.254 249 C CB 0.779 28.403 27.740 -0.192 0.000 1.555 249 C HN 1.194 nan 8.230 nan 0.000 0.463 250 A N 1.164 123.817 122.820 -0.279 0.000 2.260 250 A HA 0.716 5.036 4.320 -0.000 0.000 0.314 250 A C -0.522 177.016 177.584 -0.078 0.000 1.257 250 A CA -0.366 51.565 52.037 -0.176 0.000 0.871 250 A CB 0.378 19.353 19.000 -0.042 0.000 1.166 250 A HN 1.436 nan 8.150 nan 0.000 0.522 251 V N 4.377 124.251 119.914 -0.067 0.000 2.394 251 V HA 0.264 4.384 4.120 -0.000 0.000 0.282 251 V C 0.129 176.204 176.094 -0.032 0.000 1.031 251 V CA -0.256 62.045 62.300 0.002 0.000 0.881 251 V CB 1.356 33.199 31.823 0.033 0.000 0.982 251 V HN 0.753 nan 8.190 nan 0.000 0.451 252 I N 5.580 126.116 120.570 -0.057 0.000 2.329 252 I HA 0.073 4.242 4.170 -0.000 0.000 0.295 252 I C 1.206 177.279 176.117 -0.075 0.000 1.109 252 I CA -0.033 61.224 61.300 -0.072 0.000 1.297 252 I CB 1.219 39.162 38.000 -0.096 0.000 1.433 252 I HN 0.662 nan 8.210 nan 0.000 0.509 253 V N 3.211 123.095 119.914 -0.049 0.000 3.235 253 V HA 0.141 4.261 4.120 -0.000 0.000 0.259 253 V C 0.652 176.722 176.094 -0.041 0.000 1.133 253 V CA 0.756 63.031 62.300 -0.041 0.000 1.128 253 V CB -1.029 30.780 31.823 -0.024 0.000 0.757 253 V HN 0.885 nan 8.190 nan 0.000 0.469 254 K N -0.846 119.530 120.400 -0.041 0.000 2.842 254 K HA 0.359 4.679 4.320 -0.000 0.000 0.293 254 K C -1.575 175.004 176.600 -0.034 0.000 1.068 254 K CA -0.979 55.286 56.287 -0.036 0.000 0.827 254 K CB 1.171 33.654 32.500 -0.029 0.000 1.524 254 K HN -0.103 nan 8.250 nan 0.000 0.368 255 K N 1.658 122.041 120.400 -0.029 0.000 2.138 255 K HA 0.301 4.621 4.320 -0.000 0.000 0.263 255 K C -0.490 176.097 176.600 -0.021 0.000 0.965 255 K CA -0.580 55.692 56.287 -0.025 0.000 0.868 255 K CB 1.768 34.255 32.500 -0.022 0.000 1.083 255 K HN 0.528 nan 8.250 nan 0.000 0.443 256 V N 4.475 124.378 119.914 -0.017 0.000 2.814 256 V HA -0.136 3.983 4.120 -0.000 0.000 0.307 256 V C 0.512 176.593 176.094 -0.021 0.000 1.089 256 V CA 0.728 63.017 62.300 -0.019 0.000 1.212 256 V CB 0.336 32.152 31.823 -0.011 0.000 0.912 256 V HN 0.970 nan 8.190 nan 0.000 0.497 257 D N 3.119 123.502 120.400 -0.028 0.000 2.812 257 D HA 0.572 5.211 4.640 -0.000 0.000 0.318 257 D C 0.655 176.934 176.300 -0.034 0.000 1.234 257 D CA -0.052 53.932 54.000 -0.027 0.000 0.989 257 D CB 1.162 41.947 40.800 -0.025 0.000 1.442 257 D HN 0.437 nan 8.370 nan 0.000 0.537 258 A N -0.282 122.519 122.820 -0.031 0.000 1.933 258 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 258 A C 1.949 179.507 177.584 -0.042 0.000 1.175 258 A CA 2.405 54.421 52.037 -0.034 0.000 0.628 258 A CB -0.885 18.099 19.000 -0.027 0.000 0.814 258 A HN 0.625 nan 8.150 nan 0.000 0.444 259 K N -0.765 119.610 120.400 -0.041 0.000 2.001 259 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 259 K C 1.959 178.521 176.600 -0.064 0.000 1.048 259 K CA 1.969 58.228 56.287 -0.046 0.000 0.932 259 K CB -0.538 31.939 32.500 -0.038 0.000 0.715 259 K HN 0.371 nan 8.250 nan 0.000 0.437 260 T N 1.010 115.525 114.554 -0.065 0.000 2.684 260 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 260 T C 1.892 176.520 174.700 -0.119 0.000 1.036 260 T CA 1.507 63.554 62.100 -0.088 0.000 1.148 260 T CB -0.274 68.552 68.868 -0.070 0.000 0.863 260 T HN 0.313 nan 8.240 nan 0.000 0.436 261 R N 0.490 120.935 120.500 -0.091 0.000 2.139 261 R HA -0.069 4.271 4.340 -0.000 0.000 0.243 261 R C 2.785 179.018 176.300 -0.112 0.000 1.145 261 R CA 1.219 57.262 56.100 -0.095 0.000 0.976 261 R CB -0.607 29.657 30.300 -0.059 0.000 0.866 261 R HN 0.487 nan 8.270 nan 0.000 0.449 262 G N 0.993 109.734 108.800 -0.099 0.000 2.471 262 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 262 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 262 G C 1.109 175.933 174.900 -0.127 0.000 1.125 262 G CA 0.384 45.428 45.100 -0.094 0.000 0.775 262 G HN 0.291 nan 8.290 nan 0.000 0.548 263 K N 0.260 120.557 120.400 -0.172 0.000 2.352 263 K HA 0.142 4.461 4.320 -0.000 0.000 0.194 263 K C 1.697 178.070 176.600 -0.379 0.000 1.038 263 K CA 0.773 56.926 56.287 -0.223 0.000 1.023 263 K CB 0.581 32.958 32.500 -0.205 0.000 0.840 263 K HN 0.390 nan 8.250 nan 0.000 0.519 264 V N -1.741 117.903 119.914 -0.450 0.000 3.276 264 V HA 0.356 4.475 4.120 -0.000 0.000 0.319 264 V C 0.563 176.454 176.094 -0.339 0.000 1.427 264 V CA -0.444 61.423 62.300 -0.721 0.000 1.102 264 V CB -0.052 31.134 31.823 -1.062 0.000 1.020 264 V HN 0.066 nan 8.190 nan 0.000 0.456 265 G N 0.923 109.599 108.800 -0.206 0.000 2.544 265 G HA2 0.464 4.423 3.960 -0.000 0.000 0.242 265 G HA3 0.464 4.423 3.960 -0.000 0.000 0.242 265 G C -0.103 174.753 174.900 -0.073 0.000 1.247 265 G CA -0.453 44.587 45.100 -0.101 0.000 0.840 265 G HN 0.245 nan 8.290 nan 0.000 0.578 266 I N 1.204 121.765 120.570 -0.014 0.000 2.581 266 I HA 0.063 4.232 4.170 -0.000 0.000 0.288 266 I C -0.009 176.107 176.117 -0.001 0.000 1.047 266 I CA -0.483 60.825 61.300 0.014 0.000 1.374 266 I CB 1.556 39.588 38.000 0.053 0.000 1.423 266 I HN 0.386 nan 8.210 nan 0.000 0.549 267 N N 5.256 123.959 118.700 0.006 0.000 2.699 267 N HA 0.082 4.822 4.740 -0.000 0.000 0.232 267 N C 0.911 176.428 175.510 0.011 0.000 1.027 267 N CA -0.252 52.798 53.050 0.000 0.000 0.920 267 N CB 0.590 39.073 38.487 -0.006 0.000 1.148 267 N HN 0.350 nan 8.380 nan 0.000 0.509 268 E N 2.497 122.703 120.200 0.010 0.000 2.187 268 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 268 E C 1.243 177.848 176.600 0.008 0.000 1.004 268 E CA 0.874 57.282 56.400 0.013 0.000 0.813 268 E CB 0.184 29.890 29.700 0.010 0.000 0.736 268 E HN 0.648 nan 8.360 nan 0.000 0.468 269 L N 0.340 121.564 121.223 0.003 0.000 2.275 269 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 269 L C 2.384 179.253 176.870 -0.001 0.000 1.119 269 L CA 0.648 55.487 54.840 -0.001 0.000 0.790 269 L CB -0.380 41.676 42.059 -0.004 0.000 0.919 269 L HN 0.141 nan 8.230 nan 0.000 0.443 270 L N -1.108 120.117 121.223 0.004 0.000 2.418 270 L HA -0.009 4.331 4.340 -0.000 0.000 0.218 270 L C 1.484 178.358 176.870 0.007 0.000 1.125 270 L CA 0.099 54.942 54.840 0.005 0.000 0.835 270 L CB -0.277 41.789 42.059 0.013 0.000 0.953 270 L HN 0.206 nan 8.230 nan 0.000 0.454 271 R N 0.214 120.722 120.500 0.013 0.000 2.747 271 R HA 0.171 4.511 4.340 -0.000 0.000 0.278 271 R C 0.141 176.446 176.300 0.008 0.000 1.153 271 R CA -0.172 55.939 56.100 0.017 0.000 1.206 271 R CB -0.271 30.044 30.300 0.026 0.000 1.161 271 R HN -0.120 nan 8.270 nan 0.000 0.589 272 T N 1.987 116.548 114.554 0.011 0.000 2.888 272 T HA 0.200 4.550 4.350 -0.000 0.000 0.301 272 T C 0.613 175.312 174.700 -0.001 0.000 1.001 272 T CA 0.026 62.126 62.100 -0.000 0.000 1.147 272 T CB 0.016 68.884 68.868 0.000 0.000 0.931 272 T HN 0.228 nan 8.240 nan 0.000 0.541 273 I N 2.867 123.431 120.570 -0.009 0.000 2.337 273 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 273 I C 1.122 177.234 176.117 -0.007 0.000 1.046 273 I CA -0.534 60.762 61.300 -0.007 0.000 1.324 273 I CB 0.205 38.199 38.000 -0.011 0.000 1.409 273 I HN 0.733 nan 8.210 nan 0.000 0.494 274 D N 0.000 120.398 120.400 -0.003 0.000 6.856 274 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 274 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 274 D CB 0.000 40.802 40.800 0.003 0.000 0.688 274 D HN 0.000 nan 8.370 nan 0.000 0.683