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 2vf0_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTQRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.641 176.600 0.069 0.000 0.988 2 K CA 0.000 56.325 56.287 0.064 0.000 0.838 2 K CB 0.000 32.525 32.500 0.041 0.000 1.064 3 Q N 0.361 120.216 119.800 0.092 0.000 2.045 3 Q HA -0.171 4.169 4.340 0.001 0.000 0.206 3 Q C 1.760 177.834 176.000 0.122 0.000 0.991 3 Q CA 2.493 58.331 55.803 0.059 0.000 0.851 3 Q CB -0.557 28.129 28.738 -0.085 0.000 0.911 3 Q HN 0.442 nan 8.270 nan 0.000 0.418 4 Y N 0.715 121.050 120.300 0.057 0.000 2.128 4 Y HA -0.216 4.335 4.550 0.001 0.000 0.284 4 Y C 1.739 177.605 175.900 -0.056 0.000 1.154 4 Y CA 1.498 59.580 58.100 -0.031 0.000 1.149 4 Y CB -0.283 38.137 38.460 -0.067 0.000 0.976 4 Y HN 0.057 nan 8.280 nan 0.000 0.505 5 L N -0.070 121.133 121.223 -0.034 0.000 2.083 5 L HA -0.216 4.125 4.340 0.001 0.000 0.209 5 L C 2.317 179.105 176.870 -0.137 0.000 1.083 5 L CA 1.769 56.531 54.840 -0.129 0.000 0.752 5 L CB -0.511 41.538 42.059 -0.017 0.000 0.899 5 L HN 0.318 nan 8.230 nan 0.000 0.433 6 E N -0.248 119.907 120.200 -0.076 0.000 2.152 6 E HA -0.220 4.131 4.350 0.001 0.000 0.192 6 E C 2.052 178.584 176.600 -0.115 0.000 0.983 6 E CA 0.714 57.076 56.400 -0.064 0.000 0.818 6 E CB -0.051 29.640 29.700 -0.014 0.000 0.758 6 E HN 0.257 nan 8.360 nan 0.000 0.467 7 L N 0.807 121.933 121.223 -0.163 0.000 1.994 7 L HA -0.165 4.176 4.340 0.001 0.000 0.208 7 L C 2.162 178.847 176.870 -0.307 0.000 1.071 7 L CA 1.757 56.422 54.840 -0.292 0.000 0.745 7 L CB -0.379 41.494 42.059 -0.310 0.000 0.892 7 L HN 0.121 nan 8.230 nan 0.000 0.431 8 M N -1.144 118.241 119.600 -0.358 0.000 2.080 8 M HA -0.271 4.209 4.480 0.001 0.000 0.260 8 M C 2.356 178.528 176.300 -0.213 0.000 1.068 8 M CA 2.103 57.212 55.300 -0.318 0.000 1.109 8 M CB -0.417 31.952 32.600 -0.384 0.000 1.342 8 M HN 0.387 nan 8.290 nan 0.000 0.405 9 Q N 0.873 120.570 119.800 -0.172 0.000 2.096 9 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 9 Q C 1.821 177.766 176.000 -0.092 0.000 0.982 9 Q CA 1.904 57.642 55.803 -0.108 0.000 0.850 9 Q CB -0.244 28.452 28.738 -0.071 0.000 0.901 9 Q HN 0.358 nan 8.270 nan 0.000 0.422 10 K N -0.812 119.521 120.400 -0.111 0.000 2.032 10 K HA -0.139 4.182 4.320 0.001 0.000 0.209 10 K C 1.939 178.487 176.600 -0.087 0.000 1.048 10 K CA 1.501 57.731 56.287 -0.095 0.000 0.927 10 K CB -0.440 31.980 32.500 -0.133 0.000 0.712 10 K HN 0.236 nan 8.250 nan 0.000 0.441 11 V N 1.327 121.170 119.914 -0.118 0.000 2.594 11 V HA -0.165 3.955 4.120 0.001 0.000 0.253 11 V C 1.880 177.943 176.094 -0.051 0.000 1.069 11 V CA 1.402 63.653 62.300 -0.080 0.000 1.082 11 V CB -0.157 31.610 31.823 -0.093 0.000 0.680 11 V HN 0.336 nan 8.190 nan 0.000 0.469 12 L N -0.452 120.734 121.223 -0.062 0.000 2.240 12 L HA -0.016 4.325 4.340 0.001 0.000 0.211 12 L C 2.166 179.035 176.870 -0.003 0.000 1.106 12 L CA 1.332 56.154 54.840 -0.030 0.000 0.793 12 L CB -0.428 41.606 42.059 -0.042 0.000 0.927 12 L HN 0.351 nan 8.230 nan 0.000 0.446 13 D N -0.156 120.237 120.400 -0.012 0.000 2.201 13 D HA -0.079 4.562 4.640 0.001 0.000 0.209 13 D C 1.288 177.589 176.300 0.001 0.000 0.961 13 D CA 0.967 54.967 54.000 -0.001 0.000 0.861 13 D CB 0.172 40.970 40.800 -0.004 0.000 0.997 13 D HN 0.279 nan 8.370 nan 0.000 0.486 14 E N 0.365 120.563 120.200 -0.004 0.000 2.558 14 E HA 0.296 4.647 4.350 0.001 0.000 0.205 14 E C 0.769 177.375 176.600 0.009 0.000 1.006 14 E CA -0.366 56.038 56.400 0.005 0.000 0.961 14 E CB 1.111 30.816 29.700 0.010 0.000 1.044 14 E HN 0.039 nan 8.360 nan 0.000 0.465 15 G N 0.409 109.212 108.800 0.004 0.000 2.616 15 G HA2 0.296 4.257 3.960 0.001 0.000 0.268 15 G HA3 0.296 4.257 3.960 0.001 0.000 0.268 15 G C -0.416 174.492 174.900 0.013 0.000 1.213 15 G CA -0.046 45.060 45.100 0.010 0.000 0.926 15 G HN 0.053 nan 8.290 nan 0.000 0.523 16 T N -0.754 113.809 114.554 0.014 0.000 3.071 16 T HA 0.347 4.698 4.350 0.001 0.000 0.311 16 T C -0.437 174.265 174.700 0.002 0.000 1.042 16 T CA -0.549 61.556 62.100 0.008 0.000 1.028 16 T CB 1.097 69.971 68.868 0.008 0.000 1.068 16 T HN 0.571 nan 8.240 nan 0.000 0.451 17 Q N 2.984 122.785 119.800 0.000 0.000 2.304 17 Q HA 0.250 4.591 4.340 0.001 0.000 0.301 17 Q C -0.358 175.635 176.000 -0.012 0.000 1.063 17 Q CA 0.559 56.359 55.803 -0.005 0.000 0.947 17 Q CB 0.587 29.325 28.738 -0.000 0.000 1.201 17 Q HN 0.476 nan 8.270 nan 0.000 0.389 18 K N 1.944 122.330 120.400 -0.023 0.000 2.502 18 K HA 0.300 4.621 4.320 0.001 0.000 0.257 18 K C -1.393 175.186 176.600 -0.034 0.000 0.938 18 K CA -0.779 55.489 56.287 -0.033 0.000 0.819 18 K CB 1.277 33.749 32.500 -0.047 0.000 1.333 18 K HN 0.477 nan 8.250 nan 0.000 0.434 19 N N 3.523 122.209 118.700 -0.023 0.000 2.439 19 N HA 0.082 4.823 4.740 0.001 0.000 0.249 19 N C -1.025 174.480 175.510 -0.009 0.000 1.003 19 N CA -0.318 52.728 53.050 -0.007 0.000 0.942 19 N CB 1.138 39.627 38.487 0.004 0.000 1.115 19 N HN 0.658 nan 8.380 nan 0.000 0.505 20 D N 0.922 121.322 120.400 -0.000 0.000 2.423 20 D HA 0.103 4.744 4.640 0.001 0.000 0.255 20 D C 1.173 177.506 176.300 0.055 0.000 1.174 20 D CA -0.500 53.507 54.000 0.011 0.000 1.008 20 D CB 1.450 42.257 40.800 0.011 0.000 1.101 20 D HN 0.461 nan 8.370 nan 0.000 0.516 21 R N -0.746 119.795 120.500 0.069 0.000 2.105 21 R HA -0.166 4.175 4.340 0.001 0.000 0.239 21 R C 1.716 178.070 176.300 0.089 0.000 1.135 21 R CA 1.942 58.089 56.100 0.078 0.000 0.967 21 R CB -1.440 28.915 30.300 0.092 0.000 0.861 21 R HN 0.583 nan 8.270 nan 0.000 0.442 22 T N -2.370 112.255 114.554 0.118 0.000 3.163 22 T HA 0.121 4.472 4.350 0.001 0.000 0.260 22 T C 1.376 176.122 174.700 0.076 0.000 1.156 22 T CA 0.427 62.588 62.100 0.101 0.000 1.072 22 T CB -0.262 68.673 68.868 0.110 0.000 0.937 22 T HN 0.589 nan 8.240 nan 0.000 0.528 23 G N 0.598 109.444 108.800 0.077 0.000 2.258 23 G HA2 -0.295 3.665 3.960 0.001 0.000 0.274 23 G HA3 -0.295 3.665 3.960 0.001 0.000 0.274 23 G C 0.653 175.591 174.900 0.062 0.000 1.021 23 G CA 0.697 45.832 45.100 0.057 0.000 0.798 23 G HN 0.581 nan 8.290 nan 0.000 0.507 24 T N -0.368 114.247 114.554 0.102 0.000 3.051 24 T HA 0.450 4.801 4.350 0.001 0.000 0.255 24 T C 1.520 176.295 174.700 0.125 0.000 1.085 24 T CA 1.280 63.447 62.100 0.112 0.000 1.109 24 T CB 0.224 69.176 68.868 0.140 0.000 0.921 24 T HN 2.119 nan 8.240 nan 0.000 0.488 25 G N 2.303 111.169 108.800 0.110 0.000 3.137 25 G HA2 -0.008 3.953 3.960 0.001 0.000 0.686 25 G HA3 -0.008 3.953 3.960 0.001 0.000 0.686 25 G C -0.107 174.811 174.900 0.032 0.000 0.988 25 G CA -0.330 44.801 45.100 0.052 0.000 0.789 25 G HN 0.706 nan 8.290 nan 0.000 0.544 26 T N -0.117 114.403 114.554 -0.057 0.000 2.888 26 T HA 0.807 5.158 4.350 0.001 0.000 0.288 26 T C -0.253 174.415 174.700 -0.053 0.000 1.063 26 T CA -1.082 60.943 62.100 -0.125 0.000 1.010 26 T CB 2.369 71.053 68.868 -0.306 0.000 1.214 26 T HN 1.300 nan 8.240 nan 0.000 0.533 27 L N 2.921 124.127 121.223 -0.029 0.000 2.345 27 L HA 0.566 4.907 4.340 0.001 0.000 0.274 27 L C -0.246 176.636 176.870 0.020 0.000 0.999 27 L CA -0.393 54.445 54.840 -0.002 0.000 0.849 27 L CB 1.183 43.244 42.059 0.003 0.000 1.220 27 L HN 1.142 nan 8.230 nan 0.000 0.422 28 S N 5.213 120.931 115.700 0.031 0.000 2.677 28 S HA 0.830 5.301 4.470 0.001 0.000 0.304 28 S C -0.443 174.199 174.600 0.071 0.000 1.108 28 S CA -0.777 57.467 58.200 0.073 0.000 0.944 28 S CB 2.749 66.010 63.200 0.103 0.000 1.127 28 S HN 0.556 nan 8.310 nan 0.000 0.511 29 I N -2.289 118.342 120.570 0.103 0.000 3.074 29 I HA 0.809 4.980 4.170 0.001 0.000 0.310 29 I C -1.802 174.445 176.117 0.215 0.000 1.153 29 I CA -1.280 60.090 61.300 0.118 0.000 0.993 29 I CB 2.051 40.088 38.000 0.061 0.000 1.237 29 I HN 0.643 nan 8.210 nan 0.000 0.443 30 F N 2.470 122.439 119.950 0.031 0.000 2.477 30 F HA 0.780 5.308 4.527 0.001 0.000 0.335 30 F C 0.269 176.091 175.800 0.036 0.000 1.130 30 F CA -0.013 58.005 58.000 0.030 0.000 0.948 30 F CB 1.390 40.401 39.000 0.018 0.000 1.154 30 F HN 0.987 nan 8.300 nan 0.000 0.439 31 G N 3.947 112.460 108.800 -0.478 0.000 3.307 31 G HA2 0.173 4.134 3.960 0.001 0.000 0.686 31 G HA3 0.173 4.134 3.960 0.001 0.000 0.686 31 G C -1.728 173.136 174.900 -0.058 0.000 0.983 31 G CA -0.230 44.641 45.100 -0.382 0.000 0.804 31 G HN 1.419 nan 8.290 nan 0.000 0.531 32 H N 0.819 119.776 119.070 -0.190 0.000 3.068 32 H HA 0.720 5.277 4.556 0.001 0.000 0.342 32 H C -0.970 174.315 175.328 -0.072 0.000 1.284 32 H CA -0.409 55.608 56.048 -0.051 0.000 1.181 32 H CB 1.658 31.486 29.762 0.111 0.000 1.898 32 H HN 0.665 nan 8.280 nan 0.000 0.540 33 Q N 3.134 122.525 119.800 -0.681 0.000 2.289 33 Q HA 0.529 4.870 4.340 0.001 0.000 0.270 33 Q C -1.368 174.383 176.000 -0.416 0.000 1.038 33 Q CA -0.994 54.567 55.803 -0.403 0.000 0.812 33 Q CB 2.533 31.091 28.738 -0.299 0.000 1.300 33 Q HN 0.708 nan 8.270 nan 0.000 0.427 34 M N 0.800 120.298 119.600 -0.170 0.000 2.378 34 M HA 0.640 5.120 4.480 0.001 0.000 0.289 34 M C -1.182 174.891 176.300 -0.379 0.000 1.136 34 M CA -0.942 54.196 55.300 -0.271 0.000 0.917 34 M CB 2.915 35.393 32.600 -0.203 0.000 1.669 34 M HN 0.364 nan 8.290 nan 0.000 0.461 35 R N 1.916 122.114 120.500 -0.502 0.000 2.664 35 R HA 0.829 5.170 4.340 0.001 0.000 0.286 35 R C -2.111 173.839 176.300 -0.583 0.000 0.967 35 R CA -0.422 55.444 56.100 -0.390 0.000 0.933 35 R CB 1.584 31.760 30.300 -0.207 0.000 1.146 35 R HN 0.780 nan 8.270 nan 0.000 0.468 36 F N 1.859 121.838 119.950 0.048 0.000 2.536 36 F HA 0.282 4.810 4.527 0.002 0.000 0.322 36 F C 0.028 175.887 175.800 0.099 0.000 1.144 36 F CA -0.698 57.351 58.000 0.082 0.000 0.924 36 F CB 1.867 40.946 39.000 0.132 0.000 1.181 36 F HN 0.494 nan 8.300 nan 0.000 0.438 37 N N 4.611 123.442 118.700 0.218 0.000 2.439 37 N HA 0.204 4.945 4.740 0.001 0.000 0.243 37 N C 0.950 176.568 175.510 0.180 0.000 1.088 37 N CA -0.249 52.899 53.050 0.163 0.000 0.940 37 N CB 0.632 39.180 38.487 0.103 0.000 1.180 37 N HN 0.754 nan 8.380 nan 0.000 0.505 38 L N 2.057 123.395 121.223 0.191 0.000 2.351 38 L HA -0.206 4.135 4.340 0.001 0.000 0.220 38 L C 2.138 179.108 176.870 0.167 0.000 1.127 38 L CA 0.746 55.703 54.840 0.194 0.000 0.786 38 L CB -0.382 41.773 42.059 0.160 0.000 0.914 38 L HN 0.691 nan 8.230 nan 0.000 0.443 39 Q N -0.179 119.692 119.800 0.119 0.000 2.172 39 Q HA -0.134 4.206 4.340 0.001 0.000 0.200 39 Q C 1.576 177.638 176.000 0.103 0.000 0.964 39 Q CA 1.072 56.934 55.803 0.098 0.000 0.855 39 Q CB -0.093 28.688 28.738 0.072 0.000 0.918 39 Q HN 0.557 nan 8.270 nan 0.000 0.444 40 D N 0.024 120.489 120.400 0.108 0.000 2.224 40 D HA 0.053 4.694 4.640 0.001 0.000 0.205 40 D C 0.947 177.310 176.300 0.105 0.000 0.965 40 D CA 1.135 55.194 54.000 0.097 0.000 0.852 40 D CB 0.447 41.305 40.800 0.096 0.000 0.947 40 D HN 0.268 nan 8.370 nan 0.000 0.494 41 G N -0.590 108.289 108.800 0.132 0.000 2.336 41 G HA2 0.167 4.128 3.960 0.001 0.000 0.300 41 G HA3 0.167 4.128 3.960 0.001 0.000 0.300 41 G C -1.820 173.182 174.900 0.171 0.000 1.375 41 G CA -1.078 44.106 45.100 0.139 0.000 0.885 41 G HN -0.021 nan 8.290 nan 0.000 0.599 42 F N 3.125 123.059 119.950 -0.027 0.000 2.445 42 F HA 0.543 5.070 4.527 0.001 0.000 0.359 42 F C -1.303 174.405 175.800 -0.154 0.000 1.101 42 F CA -2.616 55.319 58.000 -0.108 0.000 1.177 42 F CB 1.505 40.380 39.000 -0.208 0.000 1.110 42 F HN 0.150 nan 8.300 nan 0.000 0.522 43 P HA 0.009 nan 4.420 nan 0.000 0.235 43 P C -0.787 176.024 177.300 -0.816 0.000 1.720 43 P CA 0.157 62.829 63.100 -0.712 0.000 1.003 43 P CB -0.013 31.179 31.700 -0.846 0.000 1.968 44 L N 3.516 124.372 121.223 -0.611 0.000 2.280 44 L HA 0.223 4.564 4.340 0.001 0.000 0.287 44 L C 0.262 176.940 176.870 -0.319 0.000 1.023 44 L CA -1.032 53.487 54.840 -0.535 0.000 0.819 44 L CB 1.576 43.318 42.059 -0.528 0.000 1.212 44 L HN -0.007 nan 8.230 nan 0.000 0.420 45 V N 2.391 122.082 119.914 -0.372 0.000 2.681 45 V HA 0.127 4.248 4.120 0.001 0.000 0.306 45 V C 1.064 177.130 176.094 -0.045 0.000 1.077 45 V CA 0.882 63.020 62.300 -0.269 0.000 1.224 45 V CB 0.145 31.693 31.823 -0.459 0.000 0.879 45 V HN 1.000 nan 8.190 nan 0.000 0.494 46 T N -0.222 114.307 114.554 -0.041 0.000 2.990 46 T HA 0.002 4.353 4.350 0.001 0.000 0.250 46 T C 1.334 175.906 174.700 -0.215 0.000 1.041 46 T CA 0.621 62.694 62.100 -0.044 0.000 1.010 46 T CB -0.375 68.491 68.868 -0.004 0.000 1.003 46 T HN 1.058 nan 8.240 nan 0.000 0.499 47 T N -0.270 114.124 114.554 -0.266 0.000 3.284 47 T HA 0.190 4.541 4.350 0.001 0.000 0.252 47 T C 0.398 174.956 174.700 -0.235 0.000 1.144 47 T CA -0.190 61.647 62.100 -0.438 0.000 1.021 47 T CB -0.233 68.488 68.868 -0.245 0.000 0.984 47 T HN 0.491 nan 8.240 nan 0.000 0.545 48 Q N 0.713 120.415 119.800 -0.164 0.000 2.518 48 Q HA 0.171 4.512 4.340 0.001 0.000 0.254 48 Q C -1.347 174.573 176.000 -0.132 0.000 0.962 48 Q CA -0.544 55.193 55.803 -0.110 0.000 0.982 48 Q CB 2.068 30.728 28.738 -0.130 0.000 1.516 48 Q HN 0.524 nan 8.270 nan 0.000 0.426 49 R N 1.675 122.103 120.500 -0.120 0.000 2.679 49 R HA 0.374 4.715 4.340 0.001 0.000 0.268 49 R C -1.097 175.086 176.300 -0.195 0.000 1.044 49 R CA 0.450 56.464 56.100 -0.144 0.000 1.105 49 R CB 0.406 30.620 30.300 -0.144 0.000 0.989 49 R HN 0.650 nan 8.270 nan 0.000 0.447 50 C N 2.529 121.746 119.300 -0.137 0.000 2.898 50 C HA 0.440 4.901 4.460 0.001 0.000 0.304 50 C C -1.255 173.615 174.990 -0.201 0.000 1.237 50 C CA -0.828 58.018 59.018 -0.287 0.000 1.529 50 C CB 1.765 29.247 27.740 -0.429 0.000 2.021 50 C HN 0.807 nan 8.230 nan 0.000 0.474 51 H N 2.621 121.750 119.070 0.098 0.000 2.673 51 H HA 0.241 4.798 4.556 0.001 0.000 0.293 51 H C 0.610 176.009 175.328 0.119 0.000 1.065 51 H CA -0.451 55.676 56.048 0.132 0.000 1.236 51 H CB 1.224 31.076 29.762 0.151 0.000 1.389 51 H HN 0.522 nan 8.280 nan 0.000 0.481 52 L N 3.456 124.786 121.223 0.180 0.000 2.187 52 L HA -0.144 4.197 4.340 0.001 0.000 0.213 52 L C 2.571 179.568 176.870 0.213 0.000 1.100 52 L CA 1.450 56.349 54.840 0.099 0.000 0.765 52 L CB -0.447 41.614 42.059 0.003 0.000 0.904 52 L HN 0.502 nan 8.230 nan 0.000 0.437 53 R N -1.019 119.671 120.500 0.316 0.000 2.122 53 R HA -0.226 4.115 4.340 0.001 0.000 0.236 53 R C 2.264 178.743 176.300 0.298 0.000 1.129 53 R CA 2.316 58.642 56.100 0.377 0.000 0.925 53 R CB -0.429 29.983 30.300 0.187 0.000 0.850 53 R HN 0.412 nan 8.270 nan 0.000 0.431 54 S N 0.535 116.376 115.700 0.236 0.000 2.359 54 S HA -0.162 4.309 4.470 0.001 0.000 0.224 54 S C 1.979 176.686 174.600 0.178 0.000 1.035 54 S CA 1.570 59.879 58.200 0.183 0.000 1.018 54 S CB -0.317 62.985 63.200 0.169 0.000 0.876 54 S HN 0.295 nan 8.310 nan 0.000 0.448 55 I N 1.557 122.251 120.570 0.207 0.000 2.069 55 I HA -0.263 3.907 4.170 0.001 0.000 0.237 55 I C 2.157 178.312 176.117 0.062 0.000 1.053 55 I CA 1.500 62.890 61.300 0.150 0.000 1.311 55 I CB -0.579 37.480 38.000 0.098 0.000 1.030 55 I HN 0.254 nan 8.210 nan 0.000 0.398 56 I N -0.078 120.505 120.570 0.021 0.000 2.091 56 I HA -0.416 3.755 4.170 0.001 0.000 0.240 56 I C 2.675 178.809 176.117 0.028 0.000 1.046 56 I CA 1.680 62.947 61.300 -0.055 0.000 1.306 56 I CB -1.004 36.978 38.000 -0.030 0.000 1.018 56 I HN 0.360 nan 8.210 nan 0.000 0.404 57 H N 0.277 119.454 119.070 0.177 0.000 2.387 57 H HA -0.210 4.347 4.556 0.002 0.000 0.299 57 H C 2.177 177.601 175.328 0.159 0.000 1.099 57 H CA 1.851 57.995 56.048 0.161 0.000 1.315 57 H CB -0.276 29.445 29.762 -0.068 0.000 1.380 57 H HN 0.509 nan 8.280 nan 0.000 0.513 58 E N 0.536 120.808 120.200 0.120 0.000 2.106 58 E HA -0.104 4.247 4.350 0.001 0.000 0.192 58 E C 2.367 178.802 176.600 -0.274 0.000 0.984 58 E CA 0.180 56.558 56.400 -0.036 0.000 0.806 58 E CB 0.030 29.697 29.700 -0.056 0.000 0.750 58 E HN 0.319 nan 8.360 nan 0.000 0.458 59 L N 0.501 121.653 121.223 -0.118 0.000 2.027 59 L HA -0.170 4.171 4.340 0.001 0.000 0.206 59 L C 2.292 179.232 176.870 0.117 0.000 1.074 59 L CA 0.815 55.642 54.840 -0.021 0.000 0.745 59 L CB -0.199 41.870 42.059 0.016 0.000 0.898 59 L HN 0.272 nan 8.230 nan 0.000 0.433 60 L N -0.969 120.363 121.223 0.182 0.000 2.079 60 L HA -0.249 4.092 4.340 0.001 0.000 0.210 60 L C 2.128 179.123 176.870 0.209 0.000 1.081 60 L CA 1.792 56.779 54.840 0.246 0.000 0.752 60 L CB -1.257 40.999 42.059 0.327 0.000 0.896 60 L HN 0.466 nan 8.230 nan 0.000 0.433 61 W N -0.401 120.893 121.300 -0.010 0.000 2.358 61 W HA -0.252 4.409 4.660 0.000 0.000 0.303 61 W C 2.303 178.779 176.519 -0.071 0.000 1.208 61 W CA 1.298 58.574 57.345 -0.115 0.000 1.274 61 W CB -0.423 29.034 29.460 -0.005 0.000 1.138 61 W HN 0.086 nan 8.180 nan 0.000 0.515 62 F N 0.312 120.201 119.950 -0.102 0.000 2.084 62 F HA -0.144 4.383 4.527 0.001 0.000 0.296 62 F C 2.349 178.046 175.800 -0.171 0.000 1.111 62 F CA 1.332 59.050 58.000 -0.469 0.000 1.224 62 F CB -1.560 37.013 39.000 -0.712 0.000 0.991 62 F HN -0.207 nan 8.300 nan 0.000 0.471 63 L N -0.349 121.079 121.223 0.342 0.000 2.261 63 L HA -0.219 4.121 4.340 0.001 0.000 0.216 63 L C 2.374 179.477 176.870 0.387 0.000 1.114 63 L CA 0.836 55.980 54.840 0.507 0.000 0.777 63 L CB -0.547 41.799 42.059 0.478 0.000 0.910 63 L HN 0.200 nan 8.230 nan 0.000 0.440 64 Q N -0.200 119.686 119.800 0.143 0.000 2.187 64 Q HA 0.007 4.348 4.340 0.001 0.000 0.199 64 Q C 1.670 177.628 176.000 -0.070 0.000 0.957 64 Q CA 1.080 56.887 55.803 0.005 0.000 0.857 64 Q CB 0.112 28.798 28.738 -0.086 0.000 0.929 64 Q HN 0.571 nan 8.270 nan 0.000 0.453 65 G N 1.944 110.686 108.800 -0.097 0.000 2.130 65 G HA2 -0.219 3.742 3.960 0.001 0.000 0.216 65 G HA3 -0.219 3.742 3.960 0.001 0.000 0.216 65 G C -0.516 174.251 174.900 -0.222 0.000 0.999 65 G CA 0.260 45.282 45.100 -0.129 0.000 0.686 65 G HN 0.358 nan 8.290 nan 0.000 0.515 66 D N 0.367 120.558 120.400 -0.347 0.000 2.177 66 D HA 0.625 5.266 4.640 0.001 0.000 0.247 66 D C 1.251 177.164 176.300 -0.645 0.000 1.063 66 D CA 0.456 54.247 54.000 -0.349 0.000 0.867 66 D CB 1.006 41.719 40.800 -0.145 0.000 1.168 66 D HN 0.283 nan 8.370 nan 0.000 0.445 67 T N 0.534 114.918 114.554 -0.283 0.000 3.380 67 T HA 0.263 4.614 4.350 0.001 0.000 0.289 67 T C -0.056 174.712 174.700 0.113 0.000 1.012 67 T CA -0.858 61.101 62.100 -0.235 0.000 0.944 67 T CB -0.371 68.359 68.868 -0.230 0.000 1.172 67 T HN 0.249 nan 8.240 nan 0.000 0.502 68 N N 1.694 120.584 118.700 0.317 0.000 2.346 68 N HA 0.289 5.030 4.740 0.001 0.000 0.289 68 N C 1.162 176.865 175.510 0.322 0.000 1.027 68 N CA -0.718 52.496 53.050 0.273 0.000 0.864 68 N CB 1.994 40.583 38.487 0.169 0.000 1.370 68 N HN 0.417 nan 8.380 nan 0.000 0.481 69 I N 1.278 121.924 120.570 0.126 0.000 2.850 69 I HA -0.105 4.066 4.170 0.001 0.000 0.266 69 I C 1.740 177.747 176.117 -0.184 0.000 1.257 69 I CA 0.943 62.145 61.300 -0.162 0.000 1.465 69 I CB -0.256 37.590 38.000 -0.256 0.000 1.091 69 I HN 0.397 nan 8.210 nan 0.000 0.467 70 A N 1.978 124.822 122.820 0.039 0.000 1.896 70 A HA -0.331 3.990 4.320 0.001 0.000 0.220 70 A C 2.330 179.948 177.584 0.055 0.000 1.206 70 A CA 2.428 54.523 52.037 0.097 0.000 0.647 70 A CB -1.426 17.648 19.000 0.125 0.000 0.828 70 A HN 0.709 nan 8.150 nan 0.000 0.455 71 Y N 0.562 120.836 120.300 -0.043 0.000 2.097 71 Y HA -0.214 4.337 4.550 0.001 0.000 0.282 71 Y C 2.013 177.781 175.900 -0.221 0.000 1.152 71 Y CA 1.961 60.016 58.100 -0.075 0.000 1.136 71 Y CB -0.607 37.873 38.460 0.033 0.000 0.975 71 Y HN 0.227 nan 8.280 nan 0.000 0.498 72 L N -0.659 120.200 121.223 -0.607 0.000 2.081 72 L HA -0.324 4.017 4.340 0.001 0.000 0.212 72 L C 2.455 179.023 176.870 -0.503 0.000 1.080 72 L CA 2.022 56.413 54.840 -0.750 0.000 0.754 72 L CB -0.820 40.757 42.059 -0.804 0.000 0.893 72 L HN 0.394 nan 8.230 nan 0.000 0.433 73 H N -0.280 118.598 119.070 -0.321 0.000 2.326 73 H HA -0.136 4.421 4.556 0.001 0.000 0.301 73 H C 1.887 177.063 175.328 -0.252 0.000 1.081 73 H CA 1.023 56.934 56.048 -0.228 0.000 1.334 73 H CB 0.151 29.834 29.762 -0.133 0.000 1.385 73 H HN 0.353 nan 8.280 nan 0.000 0.504 74 E N 0.368 120.501 120.200 -0.112 0.000 2.492 74 E HA -0.151 4.200 4.350 0.001 0.000 0.204 74 E C 0.247 176.674 176.600 -0.289 0.000 1.073 74 E CA 0.720 57.027 56.400 -0.155 0.000 0.887 74 E CB -0.050 29.590 29.700 -0.102 0.000 0.813 74 E HN 0.539 nan 8.360 nan 0.000 0.562 75 N N -0.169 118.281 118.700 -0.416 0.000 2.240 75 N HA 0.091 4.832 4.740 0.001 0.000 0.240 75 N C -0.772 174.489 175.510 -0.415 0.000 1.277 75 N CA -0.197 52.513 53.050 -0.567 0.000 0.873 75 N CB 0.774 38.589 38.487 -1.120 0.000 1.222 75 N HN 0.000 nan 8.380 nan 0.000 0.507 76 N N -0.814 117.737 118.700 -0.248 0.000 2.828 76 N HA -0.144 4.597 4.740 0.001 0.000 0.248 76 N C -0.919 174.514 175.510 -0.129 0.000 1.044 76 N CA 0.554 53.511 53.050 -0.155 0.000 0.851 76 N CB -1.197 37.196 38.487 -0.157 0.000 1.136 76 N HN 0.034 nan 8.380 nan 0.000 0.572 77 V N 1.602 121.406 119.914 -0.184 0.000 2.407 77 V HA 0.399 4.520 4.120 0.001 0.000 0.278 77 V C 1.350 177.371 176.094 -0.122 0.000 1.037 77 V CA 0.544 62.755 62.300 -0.149 0.000 0.900 77 V CB 1.578 33.281 31.823 -0.199 0.000 0.983 77 V HN 0.419 nan 8.190 nan 0.000 0.459 78 T N 0.847 115.368 114.554 -0.056 0.000 3.275 78 T HA 0.135 4.486 4.350 0.001 0.000 0.298 78 T C 1.263 175.966 174.700 0.005 0.000 0.988 78 T CA -0.070 62.029 62.100 -0.002 0.000 0.936 78 T CB -0.020 68.899 68.868 0.085 0.000 1.159 78 T HN 0.322 nan 8.240 nan 0.000 0.519 79 I N 0.614 121.153 120.570 -0.052 0.000 2.286 79 I HA 0.122 4.293 4.170 0.001 0.000 0.248 79 I C 1.448 177.555 176.117 -0.016 0.000 1.115 79 I CA 0.931 62.172 61.300 -0.097 0.000 1.392 79 I CB -0.379 37.449 38.000 -0.286 0.000 1.065 79 I HN 0.424 nan 8.210 nan 0.000 0.418 80 W N 0.767 122.110 121.300 0.072 0.000 2.800 80 W HA -0.053 4.607 4.660 0.001 0.000 0.249 80 W C 2.081 178.747 176.519 0.244 0.000 1.294 80 W CA 0.507 57.977 57.345 0.208 0.000 1.402 80 W CB -0.369 29.124 29.460 0.056 0.000 1.126 80 W HN 0.118 nan 8.180 nan 0.000 0.652 81 D N 0.756 121.320 120.400 0.272 0.000 2.160 81 D HA -0.259 4.382 4.640 0.001 0.000 0.189 81 D C 1.916 178.296 176.300 0.133 0.000 1.003 81 D CA 1.856 55.967 54.000 0.184 0.000 0.846 81 D CB -0.528 40.362 40.800 0.151 0.000 0.949 81 D HN 0.083 nan 8.370 nan 0.000 0.446 82 E N -0.367 119.832 120.200 -0.002 0.000 2.169 82 E HA -0.201 4.150 4.350 0.001 0.000 0.202 82 E C 2.118 178.454 176.600 -0.439 0.000 1.016 82 E CA 0.859 57.025 56.400 -0.390 0.000 0.817 82 E CB -0.357 28.744 29.700 -0.999 0.000 0.736 82 E HN 0.618 nan 8.360 nan 0.000 0.462 83 W N 0.335 121.729 121.300 0.156 0.000 3.197 83 W HA 0.353 5.014 4.660 0.002 0.000 0.274 83 W C 0.722 177.358 176.519 0.195 0.000 1.297 83 W CA -0.153 57.311 57.345 0.199 0.000 1.662 83 W CB 0.147 29.793 29.460 0.310 0.000 1.106 83 W HN -0.132 nan 8.180 nan 0.000 0.663 84 A N 2.355 125.372 122.820 0.327 0.000 2.388 84 A HA 0.162 4.483 4.320 0.001 0.000 0.257 84 A C 0.531 178.202 177.584 0.145 0.000 1.095 84 A CA -0.227 51.952 52.037 0.236 0.000 0.791 84 A CB 0.231 19.355 19.000 0.207 0.000 1.029 84 A HN 0.186 nan 8.150 nan 0.000 0.489 85 D N 1.512 121.986 120.400 0.123 0.000 2.380 85 D HA 0.010 4.651 4.640 0.001 0.000 0.254 85 D C 0.443 176.786 176.300 0.071 0.000 1.288 85 D CA 0.048 54.097 54.000 0.083 0.000 1.008 85 D CB 0.206 41.048 40.800 0.070 0.000 1.099 85 D HN 0.501 nan 8.370 nan 0.000 0.537 86 E N -0.942 119.289 120.200 0.051 0.000 2.396 86 E HA -0.135 4.216 4.350 0.001 0.000 0.200 86 E C 0.571 177.202 176.600 0.051 0.000 1.023 86 E CA 1.071 57.498 56.400 0.044 0.000 0.857 86 E CB -0.633 29.085 29.700 0.030 0.000 0.775 86 E HN 0.526 nan 8.360 nan 0.000 0.525 87 N N -0.514 118.221 118.700 0.058 0.000 2.204 87 N HA 0.200 4.941 4.740 0.001 0.000 0.219 87 N C 0.498 176.056 175.510 0.080 0.000 1.151 87 N CA 0.125 53.211 53.050 0.060 0.000 0.867 87 N CB 1.234 39.750 38.487 0.048 0.000 1.043 87 N HN 0.209 nan 8.380 nan 0.000 0.516 88 G N 1.131 109.990 108.800 0.097 0.000 2.166 88 G HA2 -0.247 3.714 3.960 0.001 0.000 0.260 88 G HA3 -0.247 3.714 3.960 0.001 0.000 0.260 88 G C -0.666 174.306 174.900 0.119 0.000 0.986 88 G CA 0.076 45.246 45.100 0.116 0.000 0.683 88 G HN 0.314 nan 8.290 nan 0.000 0.527 89 D N -0.292 120.168 120.400 0.100 0.000 2.225 89 D HA 0.491 5.132 4.640 0.001 0.000 0.248 89 D C 1.502 177.862 176.300 0.100 0.000 1.096 89 D CA -0.355 53.696 54.000 0.086 0.000 0.863 89 D CB 1.375 42.207 40.800 0.054 0.000 1.156 89 D HN 0.151 nan 8.370 nan 0.000 0.450 90 L N 1.309 122.583 121.223 0.086 0.000 2.590 90 L HA 0.266 4.607 4.340 0.001 0.000 0.227 90 L C 1.308 178.188 176.870 0.017 0.000 1.099 90 L CA 0.129 55.023 54.840 0.090 0.000 0.872 90 L CB -0.003 42.089 42.059 0.055 0.000 1.088 90 L HN 0.642 nan 8.230 nan 0.000 0.479 91 G N 0.889 109.677 108.800 -0.020 0.000 2.610 91 G HA2 -0.156 3.804 3.960 0.001 0.000 0.304 91 G HA3 -0.156 3.804 3.960 0.001 0.000 0.304 91 G C -2.614 172.215 174.900 -0.119 0.000 1.309 91 G CA -0.578 44.488 45.100 -0.058 0.000 0.906 91 G HN -0.068 nan 8.290 nan 0.000 0.521 92 P HA 0.322 nan 4.420 nan 0.000 0.231 92 P C 0.932 178.081 177.300 -0.251 0.000 1.756 92 P CA 0.584 63.574 63.100 -0.183 0.000 0.990 92 P CB -0.413 31.184 31.700 -0.172 0.000 1.973 93 V N -1.675 118.063 119.914 -0.294 0.000 3.653 93 V HA 0.140 4.261 4.120 0.001 0.000 0.282 93 V C 1.518 177.339 176.094 -0.456 0.000 0.993 93 V CA -0.428 61.613 62.300 -0.432 0.000 0.986 93 V CB -0.806 30.740 31.823 -0.462 0.000 1.249 93 V HN 0.085 nan 8.190 nan 0.000 0.423 94 Y N 1.583 121.625 120.300 -0.431 0.000 1.651 94 Y HA -0.359 4.192 4.550 0.002 0.000 0.152 94 Y C 2.735 178.092 175.900 -0.904 0.000 0.953 94 Y CA 2.993 60.643 58.100 -0.750 0.000 0.760 94 Y CB -2.001 35.689 38.460 -1.283 0.000 0.664 94 Y HN 0.810 nan 8.280 nan 0.000 0.644 95 G N -0.701 107.661 108.800 -0.730 0.000 2.606 95 G HA2 -0.440 3.521 3.960 0.001 0.000 0.221 95 G HA3 -0.440 3.521 3.960 0.001 0.000 0.221 95 G C 1.600 176.360 174.900 -0.234 0.000 1.152 95 G CA 1.938 46.719 45.100 -0.531 0.000 0.765 95 G HN 0.443 nan 8.290 nan 0.000 0.595 96 K N 0.117 120.382 120.400 -0.225 0.000 2.057 96 K HA -0.074 4.247 4.320 0.001 0.000 0.207 96 K C 2.565 179.184 176.600 0.032 0.000 1.049 96 K CA 1.529 57.754 56.287 -0.102 0.000 0.931 96 K CB -0.287 32.127 32.500 -0.144 0.000 0.714 96 K HN 0.270 nan 8.250 nan 0.000 0.440 97 Q N -0.700 119.134 119.800 0.056 0.000 2.167 97 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 97 Q C 1.938 178.239 176.000 0.502 0.000 0.970 97 Q CA 1.183 57.135 55.803 0.248 0.000 0.855 97 Q CB -0.366 28.509 28.738 0.229 0.000 0.911 97 Q HN 0.419 nan 8.270 nan 0.000 0.438 98 W N 1.560 122.961 121.300 0.170 0.000 2.354 98 W HA -0.092 4.570 4.660 0.003 0.000 0.315 98 W C 2.136 178.763 176.519 0.179 0.000 1.206 98 W CA 0.739 58.201 57.345 0.195 0.000 1.290 98 W CB -0.452 29.131 29.460 0.205 0.000 1.152 98 W HN 0.132 nan 8.180 nan 0.000 0.489 99 R N -0.521 120.215 120.500 0.394 0.000 2.246 99 R HA 0.301 4.642 4.340 0.001 0.000 0.199 99 R C 0.355 176.759 176.300 0.173 0.000 0.984 99 R CA 0.921 57.161 56.100 0.234 0.000 1.015 99 R CB -0.579 29.790 30.300 0.114 0.000 0.930 99 R HN 0.052 nan 8.270 nan 0.000 0.475 100 A N 0.601 123.545 122.820 0.206 0.000 3.277 100 A HA 0.135 4.456 4.320 0.001 0.000 0.281 100 A C -1.362 176.431 177.584 0.348 0.000 1.179 100 A CA -0.741 51.434 52.037 0.230 0.000 0.879 100 A CB -0.036 19.003 19.000 0.064 0.000 1.374 100 A HN 0.303 nan 8.150 nan 0.000 0.590 101 W N 4.651 126.044 121.300 0.155 0.000 2.304 101 W HA 0.397 5.058 4.660 0.003 0.000 0.313 101 W C -2.938 173.631 176.519 0.083 0.000 1.323 101 W CA -1.997 55.413 57.345 0.109 0.000 1.223 101 W CB 1.062 30.567 29.460 0.075 0.000 1.237 101 W HN 0.370 nan 8.180 nan 0.000 0.535 102 P HA 0.063 nan 4.420 nan 0.000 0.287 102 P C 0.127 177.450 177.300 0.039 0.000 1.281 102 P CA 0.154 63.176 63.100 -0.131 0.000 0.781 102 P CB 1.412 33.024 31.700 -0.146 0.000 0.903 103 T N 1.462 116.006 114.554 -0.015 0.000 2.824 103 T HA 0.360 4.711 4.350 0.001 0.000 0.277 103 T C -1.687 173.010 174.700 -0.004 0.000 0.975 103 T CA -1.575 60.569 62.100 0.074 0.000 0.966 103 T CB -0.043 68.844 68.868 0.032 0.000 1.054 103 T HN 0.121 nan 8.240 nan 0.000 0.533 104 P HA 0.092 nan 4.420 nan 0.000 0.224 104 P C 0.492 177.785 177.300 -0.011 0.000 1.157 104 P CA 0.505 63.608 63.100 0.004 0.000 0.799 104 P CB 0.016 31.729 31.700 0.023 0.000 0.809 105 D N -0.867 119.526 120.400 -0.011 0.000 2.881 105 D HA 0.151 4.792 4.640 0.001 0.000 0.240 105 D C 1.151 177.439 176.300 -0.021 0.000 1.249 105 D CA -0.101 53.893 54.000 -0.011 0.000 0.839 105 D CB -0.908 39.891 40.800 -0.003 0.000 1.042 105 D HN 0.160 nan 8.370 nan 0.000 0.475 106 G N 0.933 109.707 108.800 -0.044 0.000 2.189 106 G HA2 -0.366 3.595 3.960 0.001 0.000 0.267 106 G HA3 -0.366 3.595 3.960 0.001 0.000 0.267 106 G C 0.485 175.343 174.900 -0.069 0.000 0.975 106 G CA 0.237 45.309 45.100 -0.046 0.000 0.644 106 G HN 0.486 nan 8.290 nan 0.000 0.537 107 R N -0.532 119.909 120.500 -0.098 0.000 2.531 107 R HA 0.719 5.060 4.340 0.001 0.000 0.260 107 R C -0.225 175.924 176.300 -0.252 0.000 1.144 107 R CA -0.568 55.494 56.100 -0.063 0.000 1.171 107 R CB 0.580 30.874 30.300 -0.010 0.000 1.199 107 R HN 0.378 nan 8.270 nan 0.000 0.594 108 H N 0.121 119.235 119.070 0.074 0.000 2.966 108 H HA 0.331 4.888 4.556 0.001 0.000 0.347 108 H C -0.891 174.495 175.328 0.098 0.000 1.048 108 H CA -0.478 55.631 56.048 0.101 0.000 1.295 108 H CB 1.521 31.324 29.762 0.069 0.000 1.744 108 H HN 0.323 nan 8.280 nan 0.000 0.513 109 I N 2.309 123.019 120.570 0.234 0.000 2.354 109 I HA 0.032 4.203 4.170 0.001 0.000 0.292 109 I C 0.211 176.430 176.117 0.170 0.000 0.989 109 I CA -0.575 60.814 61.300 0.147 0.000 1.188 109 I CB 1.514 39.542 38.000 0.046 0.000 1.342 109 I HN 0.415 nan 8.210 nan 0.000 0.457 110 D N 6.207 126.685 120.400 0.130 0.000 2.494 110 D HA 0.104 4.745 4.640 0.001 0.000 0.217 110 D C 0.954 177.330 176.300 0.127 0.000 1.153 110 D CA -0.011 54.079 54.000 0.150 0.000 0.954 110 D CB 0.762 41.639 40.800 0.129 0.000 1.034 110 D HN 0.481 nan 8.370 nan 0.000 0.518 111 Q N 2.290 122.162 119.800 0.120 0.000 2.234 111 Q HA -0.135 4.206 4.340 0.001 0.000 0.206 111 Q C 1.546 177.558 176.000 0.020 0.000 0.980 111 Q CA 0.719 56.533 55.803 0.019 0.000 0.869 111 Q CB 0.480 29.195 28.738 -0.038 0.000 0.912 111 Q HN 0.584 nan 8.270 nan 0.000 0.436 112 I N 0.819 121.472 120.570 0.138 0.000 2.141 112 I HA -0.216 3.955 4.170 0.001 0.000 0.236 112 I C 2.779 178.965 176.117 0.115 0.000 1.071 112 I CA 2.032 63.422 61.300 0.151 0.000 1.345 112 I CB -1.726 36.499 38.000 0.376 0.000 1.066 112 I HN 0.331 nan 8.210 nan 0.000 0.406 113 T N -1.562 113.128 114.554 0.227 0.000 2.759 113 T HA -0.180 4.171 4.350 0.001 0.000 0.269 113 T C 1.871 176.607 174.700 0.060 0.000 1.042 113 T CA 2.138 64.335 62.100 0.162 0.000 1.140 113 T CB -0.959 68.045 68.868 0.227 0.000 0.864 113 T HN 0.228 nan 8.240 nan 0.000 0.455 114 T N 1.956 116.537 114.554 0.045 0.000 2.607 114 T HA -0.105 4.245 4.350 0.001 0.000 0.267 114 T C 2.098 176.780 174.700 -0.029 0.000 1.049 114 T CA 1.709 63.810 62.100 0.000 0.000 1.162 114 T CB -0.866 67.990 68.868 -0.020 0.000 0.863 114 T HN 0.288 nan 8.240 nan 0.000 0.424 115 V N 1.558 121.444 119.914 -0.046 0.000 2.380 115 V HA -0.163 3.958 4.120 0.001 0.000 0.251 115 V C 2.489 178.510 176.094 -0.121 0.000 1.063 115 V CA 1.461 63.715 62.300 -0.077 0.000 1.055 115 V CB -0.698 31.082 31.823 -0.072 0.000 0.657 115 V HN 0.445 nan 8.190 nan 0.000 0.455 116 L N -0.361 120.799 121.223 -0.106 0.000 2.141 116 L HA -0.170 4.171 4.340 0.001 0.000 0.209 116 L C 2.246 179.073 176.870 -0.073 0.000 1.094 116 L CA 1.773 56.545 54.840 -0.112 0.000 0.763 116 L CB -0.601 41.406 42.059 -0.087 0.000 0.908 116 L HN 0.494 nan 8.230 nan 0.000 0.437 117 N N -0.965 117.709 118.700 -0.043 0.000 2.270 117 N HA -0.166 4.575 4.740 0.001 0.000 0.181 117 N C 1.706 177.192 175.510 -0.039 0.000 1.016 117 N CA 0.625 53.657 53.050 -0.030 0.000 0.870 117 N CB 0.170 38.650 38.487 -0.012 0.000 0.979 117 N HN 0.456 nan 8.380 nan 0.000 0.431 118 Q N 0.594 120.365 119.800 -0.048 0.000 2.096 118 Q HA 0.007 4.348 4.340 0.001 0.000 0.197 118 Q C 1.930 177.896 176.000 -0.056 0.000 0.964 118 Q CA 0.728 56.503 55.803 -0.045 0.000 0.838 118 Q CB 0.009 28.723 28.738 -0.040 0.000 0.906 118 Q HN 0.383 nan 8.270 nan 0.000 0.444 119 L N 0.581 121.753 121.223 -0.084 0.000 2.362 119 L HA -0.142 4.199 4.340 0.001 0.000 0.219 119 L C 2.097 178.921 176.870 -0.076 0.000 1.134 119 L CA 1.029 55.810 54.840 -0.098 0.000 0.807 119 L CB -0.141 41.820 42.059 -0.164 0.000 0.927 119 L HN 0.156 nan 8.230 nan 0.000 0.447 120 K N -0.627 119.736 120.400 -0.063 0.000 2.214 120 K HA 0.068 4.389 4.320 0.001 0.000 0.201 120 K C 1.430 178.008 176.600 -0.038 0.000 1.049 120 K CA 0.521 56.780 56.287 -0.048 0.000 0.978 120 K CB 0.269 32.745 32.500 -0.041 0.000 0.842 120 K HN 0.268 nan 8.250 nan 0.000 0.474 121 N N 0.233 118.912 118.700 -0.035 0.000 2.294 121 N HA -0.045 4.696 4.740 0.001 0.000 0.186 121 N C -0.328 175.165 175.510 -0.029 0.000 1.107 121 N CA 0.647 53.680 53.050 -0.028 0.000 0.884 121 N CB 0.815 39.288 38.487 -0.022 0.000 1.030 121 N HN 0.033 nan 8.380 nan 0.000 0.482 122 D N 0.353 120.733 120.400 -0.033 0.000 3.060 122 D HA 0.156 4.797 4.640 0.001 0.000 0.326 122 D C -1.950 174.326 176.300 -0.039 0.000 1.253 122 D CA -1.388 52.593 54.000 -0.032 0.000 0.737 122 D CB 0.845 41.630 40.800 -0.025 0.000 1.260 122 D HN -0.049 nan 8.370 nan 0.000 0.542 123 P HA -0.053 nan 4.420 nan 0.000 0.225 123 P C 0.361 177.611 177.300 -0.084 0.000 1.148 123 P CA 0.653 63.713 63.100 -0.066 0.000 0.779 123 P CB 0.538 32.192 31.700 -0.077 0.000 0.780 124 D N -0.513 119.846 120.400 -0.069 0.000 2.340 124 D HA 0.018 4.659 4.640 0.001 0.000 0.220 124 D C 0.791 177.073 176.300 -0.031 0.000 1.039 124 D CA 0.334 54.292 54.000 -0.070 0.000 0.866 124 D CB -0.157 40.611 40.800 -0.053 0.000 0.913 124 D HN 0.108 nan 8.370 nan 0.000 0.523 125 S N 0.132 115.822 115.700 -0.018 0.000 2.568 125 S HA 0.095 4.566 4.470 0.001 0.000 0.282 125 S C 1.093 175.715 174.600 0.035 0.000 1.338 125 S CA -0.160 58.042 58.200 0.004 0.000 1.045 125 S CB 0.756 63.955 63.200 -0.002 0.000 0.873 125 S HN 0.082 nan 8.310 nan 0.000 0.516 126 R N 1.642 122.167 120.500 0.041 0.000 2.468 126 R HA 0.177 4.518 4.340 0.001 0.000 0.280 126 R C 0.486 176.815 176.300 0.048 0.000 0.963 126 R CA -0.008 56.131 56.100 0.066 0.000 1.083 126 R CB 0.203 30.538 30.300 0.059 0.000 1.200 126 R HN 0.631 nan 8.270 nan 0.000 0.541 127 R N 0.157 120.673 120.500 0.027 0.000 2.734 127 R HA 0.298 4.639 4.340 0.001 0.000 0.395 127 R C -0.559 175.730 176.300 -0.019 0.000 1.096 127 R CA -0.304 55.797 56.100 0.003 0.000 1.071 127 R CB -0.005 30.288 30.300 -0.012 0.000 1.348 127 R HN 0.018 nan 8.270 nan 0.000 0.600 128 I N 2.523 123.101 120.570 0.013 0.000 2.224 128 I HA 0.290 4.461 4.170 0.001 0.000 0.293 128 I C -0.257 175.844 176.117 -0.027 0.000 1.155 128 I CA -0.212 61.104 61.300 0.026 0.000 1.297 128 I CB 0.244 38.313 38.000 0.115 0.000 1.487 128 I HN 0.275 nan 8.210 nan 0.000 0.564 129 I N 4.776 125.243 120.570 -0.171 0.000 2.846 129 I HA 0.556 4.727 4.170 0.001 0.000 0.307 129 I C -0.659 175.118 176.117 -0.566 0.000 1.053 129 I CA -1.090 59.960 61.300 -0.417 0.000 1.050 129 I CB 2.729 40.462 38.000 -0.445 0.000 1.239 129 I HN -0.075 nan 8.210 nan 0.000 0.439 130 V N 2.571 121.913 119.914 -0.953 0.000 2.524 130 V HA 0.343 4.464 4.120 0.001 0.000 0.297 130 V C -0.561 175.041 176.094 -0.820 0.000 1.035 130 V CA -0.418 61.316 62.300 -0.943 0.000 0.867 130 V CB 1.782 32.712 31.823 -1.488 0.000 1.004 130 V HN 0.759 nan 8.190 nan 0.000 0.426 131 S N 3.210 118.705 115.700 -0.343 0.000 2.473 131 S HA 0.754 5.225 4.470 0.001 0.000 0.307 131 S C 0.689 175.580 174.600 0.485 0.000 1.094 131 S CA 0.281 58.515 58.200 0.056 0.000 1.070 131 S CB 1.913 65.219 63.200 0.178 0.000 1.019 131 S HN 1.003 nan 8.310 nan 0.000 0.480 132 A N 4.463 127.638 122.820 0.592 0.000 2.303 132 A HA 0.246 4.567 4.320 0.001 0.000 0.217 132 A C 0.623 178.447 177.584 0.400 0.000 1.205 132 A CA -0.436 51.932 52.037 0.552 0.000 0.875 132 A CB -0.027 19.333 19.000 0.600 0.000 0.910 132 A HN 0.874 nan 8.150 nan 0.000 0.501 133 W N 2.371 123.888 121.300 0.360 0.000 1.606 133 W HA 0.185 4.847 4.660 0.003 0.000 0.455 133 W C -0.279 176.364 176.519 0.207 0.000 0.711 133 W CA -0.418 57.075 57.345 0.247 0.000 1.876 133 W CB -0.495 29.136 29.460 0.284 0.000 1.776 133 W HN 0.414 nan 8.180 nan 0.000 0.229 134 N N 2.564 121.070 118.700 -0.324 0.000 2.555 134 N HA 0.053 4.794 4.740 0.001 0.000 0.244 134 N C 1.093 176.304 175.510 -0.499 0.000 1.114 134 N CA -0.296 52.383 53.050 -0.619 0.000 0.963 134 N CB 0.822 38.603 38.487 -1.178 0.000 1.276 134 N HN 0.036 nan 8.380 nan 0.000 0.510 135 V N 3.176 122.929 119.914 -0.268 0.000 2.428 135 V HA -0.270 3.851 4.120 0.001 0.000 0.255 135 V C 2.299 178.280 176.094 -0.188 0.000 1.080 135 V CA 2.279 64.462 62.300 -0.194 0.000 1.083 135 V CB -0.854 30.997 31.823 0.046 0.000 0.665 135 V HN 0.836 nan 8.190 nan 0.000 0.461 136 G N -0.585 108.098 108.800 -0.195 0.000 2.402 136 G HA2 -0.169 3.792 3.960 0.001 0.000 0.216 136 G HA3 -0.169 3.792 3.960 0.001 0.000 0.216 136 G C 1.274 176.050 174.900 -0.207 0.000 1.162 136 G CA 0.551 45.550 45.100 -0.169 0.000 0.777 136 G HN 0.606 nan 8.290 nan 0.000 0.539 137 E N -0.057 119.965 120.200 -0.296 0.000 2.465 137 E HA 0.189 4.540 4.350 0.001 0.000 0.195 137 E C 1.679 178.114 176.600 -0.274 0.000 1.028 137 E CA -0.550 55.692 56.400 -0.263 0.000 0.899 137 E CB 0.365 29.892 29.700 -0.287 0.000 1.032 137 E HN 0.147 nan 8.360 nan 0.000 0.468 138 L N 2.465 123.497 121.223 -0.319 0.000 2.079 138 L HA -0.208 4.133 4.340 0.001 0.000 0.210 138 L C 1.973 178.720 176.870 -0.206 0.000 1.081 138 L CA 1.877 56.509 54.840 -0.347 0.000 0.752 138 L CB -0.472 41.333 42.059 -0.423 0.000 0.896 138 L HN 0.270 nan 8.230 nan 0.000 0.433 139 D N -1.402 118.911 120.400 -0.145 0.000 2.312 139 D HA -0.202 4.439 4.640 0.001 0.000 0.211 139 D C 1.440 177.698 176.300 -0.070 0.000 0.964 139 D CA 0.754 54.704 54.000 -0.083 0.000 0.877 139 D CB -0.140 40.624 40.800 -0.060 0.000 0.924 139 D HN 0.373 nan 8.370 nan 0.000 0.515 140 K N -0.437 119.905 120.400 -0.096 0.000 2.393 140 K HA 0.197 4.518 4.320 0.001 0.000 0.193 140 K C 0.849 177.406 176.600 -0.073 0.000 1.026 140 K CA -0.089 56.152 56.287 -0.075 0.000 1.064 140 K CB 0.445 32.893 32.500 -0.087 0.000 0.833 140 K HN 0.177 nan 8.250 nan 0.000 0.521 141 M N 0.165 119.705 119.600 -0.099 0.000 2.274 141 M HA 0.167 4.647 4.480 0.001 0.000 0.344 141 M C 1.195 177.492 176.300 -0.006 0.000 1.161 141 M CA -0.250 54.995 55.300 -0.091 0.000 1.126 141 M CB 1.427 33.925 32.600 -0.171 0.000 1.522 141 M HN 0.017 nan 8.290 nan 0.000 0.461 142 A N 2.731 125.584 122.820 0.054 0.000 2.015 142 A HA 0.134 4.455 4.320 0.001 0.000 0.219 142 A C 0.426 178.127 177.584 0.195 0.000 1.163 142 A CA 1.309 53.453 52.037 0.178 0.000 0.646 142 A CB 0.113 19.289 19.000 0.293 0.000 0.806 142 A HN 0.577 nan 8.150 nan 0.000 0.448 143 L N -2.809 118.474 121.223 0.100 0.000 2.465 143 L HA 0.664 5.005 4.340 0.001 0.000 0.257 143 L C -0.324 176.542 176.870 -0.007 0.000 0.988 143 L CA -0.386 54.495 54.840 0.067 0.000 0.827 143 L CB 1.754 43.838 42.059 0.041 0.000 1.397 143 L HN 0.097 nan 8.230 nan 0.000 0.410 144 A N 2.885 125.729 122.820 0.041 0.000 2.289 144 A HA 0.744 5.065 4.320 0.001 0.000 0.298 144 A C -2.394 175.285 177.584 0.158 0.000 1.208 144 A CA -1.348 50.703 52.037 0.023 0.000 0.845 144 A CB -0.312 18.786 19.000 0.162 0.000 1.125 144 A HN 0.539 nan 8.150 nan 0.000 0.517 145 P HA -0.053 nan 4.420 nan 0.000 0.259 145 P C 0.392 177.932 177.300 0.400 0.000 1.155 145 P CA 0.151 63.325 63.100 0.122 0.000 0.759 145 P CB 0.244 32.047 31.700 0.172 0.000 0.753 146 C N 1.974 121.511 119.300 0.395 0.000 2.564 146 C HA -0.021 4.440 4.460 0.001 0.000 0.281 146 C C 1.154 176.386 174.990 0.404 0.000 1.314 146 C CA 0.387 59.641 59.018 0.392 0.000 1.706 146 C CB -1.662 26.341 27.740 0.438 0.000 2.109 146 C HN 0.670 nan 8.230 nan 0.000 0.502 147 H N -0.352 118.996 119.070 0.463 0.000 2.908 147 H HA 0.612 5.169 4.556 0.002 0.000 0.269 147 H C 0.429 176.107 175.328 0.584 0.000 1.303 147 H CA 0.165 56.432 56.048 0.366 0.000 1.341 147 H CB 0.287 30.212 29.762 0.273 0.000 1.519 147 H HN 0.260 nan 8.280 nan 0.000 0.505 148 A N 3.320 126.460 122.820 0.534 0.000 2.303 148 A HA 0.226 4.547 4.320 0.001 0.000 0.217 148 A C -0.231 177.781 177.584 0.713 0.000 1.205 148 A CA -0.070 52.348 52.037 0.636 0.000 0.875 148 A CB 0.104 19.505 19.000 0.669 0.000 0.910 148 A HN 0.601 nan 8.150 nan 0.000 0.501 149 F N 0.487 120.715 119.950 0.463 0.000 2.651 149 F HA 0.538 5.066 4.527 0.001 0.000 0.329 149 F C -1.660 174.365 175.800 0.375 0.000 1.186 149 F CA -1.794 56.416 58.000 0.350 0.000 1.046 149 F CB 1.224 40.347 39.000 0.206 0.000 1.296 149 F HN 0.150 nan 8.300 nan 0.000 0.497 150 F N 3.117 122.947 119.950 -0.201 0.000 2.613 150 F HA 0.748 5.276 4.527 0.001 0.000 0.314 150 F C -1.514 174.061 175.800 -0.374 0.000 1.075 150 F CA -1.001 56.895 58.000 -0.174 0.000 0.945 150 F CB 1.758 40.694 39.000 -0.106 0.000 1.310 150 F HN 0.568 nan 8.300 nan 0.000 0.467 151 Q N 1.678 121.386 119.800 -0.154 0.000 2.359 151 Q HA 0.569 4.910 4.340 0.001 0.000 0.274 151 Q C -2.189 173.670 176.000 -0.235 0.000 1.074 151 Q CA -0.662 55.013 55.803 -0.213 0.000 0.810 151 Q CB 2.395 31.119 28.738 -0.023 0.000 1.342 151 Q HN 0.713 nan 8.270 nan 0.000 0.427 152 F N 1.826 121.840 119.950 0.108 0.000 2.440 152 F HA 0.574 5.102 4.527 0.001 0.000 0.328 152 F C -0.610 175.311 175.800 0.202 0.000 1.070 152 F CA -0.449 57.644 58.000 0.155 0.000 1.011 152 F CB 1.273 40.332 39.000 0.098 0.000 1.226 152 F HN 0.503 nan 8.300 nan 0.000 0.491 153 Y N 0.467 120.924 120.300 0.261 0.000 2.513 153 Y HA 0.691 5.241 4.550 0.001 0.000 0.340 153 Y C -1.915 174.057 175.900 0.120 0.000 1.055 153 Y CA -1.121 57.063 58.100 0.141 0.000 1.020 153 Y CB 1.592 40.110 38.460 0.096 0.000 1.301 153 Y HN 0.347 nan 8.280 nan 0.000 0.453 154 V N 4.000 123.648 119.914 -0.443 0.000 2.656 154 V HA 0.980 5.100 4.120 0.001 0.000 0.307 154 V C -0.891 174.897 176.094 -0.509 0.000 1.051 154 V CA -0.300 61.815 62.300 -0.308 0.000 0.893 154 V CB 1.399 33.116 31.823 -0.176 0.000 0.999 154 V HN 1.018 nan 8.190 nan 0.000 0.426 155 A N 2.582 125.270 122.820 -0.220 0.000 2.500 155 A HA 0.646 4.967 4.320 0.001 0.000 0.291 155 A C -0.495 177.075 177.584 -0.023 0.000 1.048 155 A CA -0.444 51.517 52.037 -0.128 0.000 0.791 155 A CB 0.950 19.942 19.000 -0.012 0.000 1.309 155 A HN 0.880 nan 8.150 nan 0.000 0.397 156 D N 1.621 122.006 120.400 -0.024 0.000 2.746 156 D HA -0.178 4.462 4.640 0.001 0.000 0.236 156 D C 1.038 177.335 176.300 -0.005 0.000 1.129 156 D CA 2.565 56.563 54.000 -0.004 0.000 0.691 156 D CB -1.337 39.473 40.800 0.017 0.000 1.077 156 D HN 2.332 nan 8.370 nan 0.000 0.432 157 G N -0.022 108.765 108.800 -0.021 0.000 2.249 157 G HA2 -0.355 3.606 3.960 0.001 0.000 0.273 157 G HA3 -0.355 3.606 3.960 0.001 0.000 0.273 157 G C 0.050 174.946 174.900 -0.008 0.000 1.036 157 G CA 1.017 46.106 45.100 -0.018 0.000 0.824 157 G HN 0.493 nan 8.290 nan 0.000 0.504 158 K N -0.898 119.503 120.400 0.001 0.000 2.471 158 K HA 0.620 4.941 4.320 0.001 0.000 0.252 158 K C -0.545 176.084 176.600 0.048 0.000 0.938 158 K CA -1.059 55.243 56.287 0.025 0.000 0.796 158 K CB 2.316 34.844 32.500 0.047 0.000 1.161 158 K HN 0.106 nan 8.250 nan 0.000 0.425 159 L N 1.975 123.232 121.223 0.056 0.000 2.276 159 L HA 0.407 4.748 4.340 0.001 0.000 0.286 159 L C -0.737 176.253 176.870 0.200 0.000 1.061 159 L CA 0.576 55.482 54.840 0.110 0.000 0.807 159 L CB 1.187 43.282 42.059 0.060 0.000 1.177 159 L HN 0.559 nan 8.230 nan 0.000 0.429 160 S N 3.313 119.192 115.700 0.299 0.000 2.689 160 S HA 0.753 5.223 4.470 0.001 0.000 0.306 160 S C -1.375 173.462 174.600 0.396 0.000 1.104 160 S CA -0.572 57.822 58.200 0.322 0.000 0.973 160 S CB 1.688 65.066 63.200 0.296 0.000 1.121 160 S HN 0.838 nan 8.310 nan 0.000 0.523 161 C N 1.615 121.109 119.300 0.324 0.000 2.891 161 C HA 0.636 5.097 4.460 0.001 0.000 0.342 161 C C -1.559 173.525 174.990 0.156 0.000 1.126 161 C CA -0.317 58.831 59.018 0.218 0.000 1.322 161 C CB 1.210 29.131 27.740 0.302 0.000 1.763 161 C HN 0.935 nan 8.230 nan 0.000 0.491 162 Q N 3.493 123.310 119.800 0.027 0.000 2.337 162 Q HA 0.709 5.050 4.340 0.001 0.000 0.270 162 Q C -1.753 174.246 176.000 -0.001 0.000 1.043 162 Q CA -0.624 55.141 55.803 -0.063 0.000 0.794 162 Q CB 1.932 30.628 28.738 -0.070 0.000 1.281 162 Q HN 0.780 nan 8.270 nan 0.000 0.446 163 L N 4.091 125.247 121.223 -0.110 0.000 2.329 163 L HA 0.481 4.822 4.340 0.001 0.000 0.279 163 L C -1.943 174.838 176.870 -0.148 0.000 1.014 163 L CA -0.479 54.322 54.840 -0.066 0.000 0.814 163 L CB 1.469 43.412 42.059 -0.193 0.000 1.257 163 L HN 0.661 nan 8.230 nan 0.000 0.424 164 Y N 3.912 124.166 120.300 -0.077 0.000 2.356 164 Y HA 0.468 5.019 4.550 0.001 0.000 0.334 164 Y C -0.495 175.337 175.900 -0.114 0.000 0.958 164 Y CA -0.209 57.786 58.100 -0.175 0.000 1.196 164 Y CB 1.023 39.431 38.460 -0.087 0.000 1.137 164 Y HN 0.713 nan 8.280 nan 0.000 0.485 165 Q N 6.663 126.011 119.800 -0.753 0.000 2.400 165 Q HA 0.237 4.578 4.340 0.001 0.000 0.255 165 Q C 1.029 176.725 176.000 -0.508 0.000 1.008 165 Q CA -0.601 54.986 55.803 -0.360 0.000 0.841 165 Q CB 0.778 29.458 28.738 -0.096 0.000 1.220 165 Q HN 0.972 nan 8.270 nan 0.000 0.474 166 R N 1.133 121.473 120.500 -0.267 0.000 2.159 166 R HA -0.006 4.335 4.340 0.001 0.000 0.237 166 R C 0.333 176.642 176.300 0.015 0.000 1.131 166 R CA 0.948 56.964 56.100 -0.140 0.000 0.982 166 R CB 0.184 30.466 30.300 -0.030 0.000 0.868 166 R HN 0.254 nan 8.270 nan 0.000 0.453 167 S N -0.891 114.877 115.700 0.114 0.000 2.575 167 S HA 0.469 4.940 4.470 0.001 0.000 0.278 167 S C -1.786 172.984 174.600 0.283 0.000 1.139 167 S CA -0.783 57.570 58.200 0.256 0.000 0.954 167 S CB 1.924 65.303 63.200 0.298 0.000 1.054 167 S HN 0.366 nan 8.310 nan 0.000 0.483 168 C N 4.408 123.854 119.300 0.243 0.000 2.516 168 C HA 0.525 4.986 4.460 0.001 0.000 0.338 168 C C -0.841 173.964 174.990 -0.307 0.000 1.132 168 C CA -0.687 58.403 59.018 0.121 0.000 1.310 168 C CB 0.845 28.788 27.740 0.337 0.000 1.898 168 C HN 0.945 nan 8.230 nan 0.000 0.452 169 D N 4.535 124.887 120.400 -0.080 0.000 2.508 169 D HA 0.101 4.742 4.640 0.001 0.000 0.224 169 D C 1.361 177.707 176.300 0.076 0.000 1.171 169 D CA 0.191 54.190 54.000 -0.001 0.000 1.006 169 D CB 0.884 41.885 40.800 0.335 0.000 1.073 169 D HN 0.527 nan 8.370 nan 0.000 0.513 170 V N 3.653 123.554 119.914 -0.021 0.000 2.428 170 V HA -0.284 3.836 4.120 0.001 0.000 0.255 170 V C 1.982 178.199 176.094 0.205 0.000 1.080 170 V CA 1.537 63.864 62.300 0.043 0.000 1.083 170 V CB -0.759 31.025 31.823 -0.065 0.000 0.665 170 V HN 0.489 nan 8.190 nan 0.000 0.461 171 F N -0.843 119.163 119.950 0.092 0.000 2.179 171 F HA 0.067 4.595 4.527 0.001 0.000 0.292 171 F C 1.841 177.692 175.800 0.085 0.000 1.089 171 F CA 1.290 59.336 58.000 0.077 0.000 1.295 171 F CB 0.014 38.967 39.000 -0.079 0.000 1.041 171 F HN 0.005 nan 8.300 nan 0.000 0.487 172 L N -0.179 121.124 121.223 0.133 0.000 2.116 172 L HA 0.229 4.570 4.340 0.001 0.000 0.200 172 L C 2.710 179.647 176.870 0.112 0.000 1.084 172 L CA 2.000 56.875 54.840 0.058 0.000 0.766 172 L CB -1.657 40.493 42.059 0.152 0.000 0.930 172 L HN 0.188 nan 8.230 nan 0.000 0.453 173 G N -1.097 107.784 108.800 0.134 0.000 2.396 173 G HA2 -0.182 3.779 3.960 0.001 0.000 0.214 173 G HA3 -0.182 3.779 3.960 0.001 0.000 0.214 173 G C 1.600 176.596 174.900 0.159 0.000 1.166 173 G CA 0.586 45.770 45.100 0.141 0.000 0.793 173 G HN 0.233 nan 8.290 nan 0.000 0.533 174 L N 1.846 123.124 121.223 0.092 0.000 2.021 174 L HA -0.051 4.290 4.340 0.001 0.000 0.215 174 L C 0.145 176.908 176.870 -0.179 0.000 1.074 174 L CA 2.188 57.011 54.840 -0.029 0.000 0.760 174 L CB -1.158 40.885 42.059 -0.027 0.000 0.889 174 L HN 0.108 nan 8.230 nan 0.000 0.433 175 P HA -0.188 nan 4.420 nan 0.000 0.216 175 P C 1.550 178.543 177.300 -0.511 0.000 1.153 175 P CA 1.754 64.497 63.100 -0.596 0.000 0.858 175 P CB -0.141 31.136 31.700 -0.704 0.000 0.789 176 F N -0.741 119.068 119.950 -0.235 0.000 2.163 176 F HA -0.073 4.455 4.527 0.002 0.000 0.297 176 F C 2.035 177.758 175.800 -0.128 0.000 1.094 176 F CA 1.328 59.230 58.000 -0.163 0.000 1.290 176 F CB -1.564 37.377 39.000 -0.099 0.000 1.017 176 F HN -0.081 nan 8.300 nan 0.000 0.483 177 N N 0.462 119.218 118.700 0.093 0.000 2.120 177 N HA -0.167 4.574 4.740 0.001 0.000 0.188 177 N C 1.843 177.382 175.510 0.049 0.000 1.024 177 N CA 1.063 54.160 53.050 0.077 0.000 0.852 177 N CB -0.075 38.468 38.487 0.094 0.000 1.003 177 N HN 0.072 nan 8.380 nan 0.000 0.424 178 I N 1.434 121.940 120.570 -0.105 0.000 2.113 178 I HA -0.216 3.955 4.170 0.001 0.000 0.238 178 I C 2.526 178.382 176.117 -0.435 0.000 1.070 178 I CA 1.084 62.247 61.300 -0.228 0.000 1.332 178 I CB -1.471 36.266 38.000 -0.440 0.000 1.044 178 I HN 0.133 nan 8.210 nan 0.000 0.402 179 A N 0.134 122.670 122.820 -0.473 0.000 1.940 179 A HA -0.241 4.080 4.320 0.001 0.000 0.219 179 A C 2.621 180.036 177.584 -0.282 0.000 1.176 179 A CA 2.289 54.002 52.037 -0.541 0.000 0.631 179 A CB -0.803 17.923 19.000 -0.457 0.000 0.814 179 A HN 0.466 nan 8.150 nan 0.000 0.446 180 S N -1.650 113.947 115.700 -0.171 0.000 2.343 180 S HA -0.178 4.293 4.470 0.001 0.000 0.219 180 S C 1.938 176.398 174.600 -0.234 0.000 1.033 180 S CA 1.681 59.806 58.200 -0.126 0.000 1.014 180 S CB -0.546 62.634 63.200 -0.033 0.000 0.915 180 S HN 0.593 nan 8.310 nan 0.000 0.435 181 Y N 1.766 121.853 120.300 -0.355 0.000 2.242 181 Y HA 0.077 4.628 4.550 0.001 0.000 0.291 181 Y C 2.761 178.348 175.900 -0.522 0.000 1.137 181 Y CA 0.769 58.586 58.100 -0.472 0.000 1.181 181 Y CB -0.943 37.117 38.460 -0.666 0.000 0.989 181 Y HN 0.378 nan 8.280 nan 0.000 0.527 182 A N -0.263 122.236 122.820 -0.534 0.000 1.940 182 A HA -0.209 4.112 4.320 0.001 0.000 0.219 182 A C 2.175 179.810 177.584 0.084 0.000 1.176 182 A CA 1.726 53.590 52.037 -0.288 0.000 0.631 182 A CB -1.043 17.693 19.000 -0.441 0.000 0.814 182 A HN 0.409 nan 8.150 nan 0.000 0.446 183 L N -0.999 120.240 121.223 0.027 0.000 2.083 183 L HA -0.075 4.266 4.340 0.001 0.000 0.209 183 L C 2.181 178.985 176.870 -0.112 0.000 1.083 183 L CA 1.773 56.584 54.840 -0.048 0.000 0.752 183 L CB -0.636 41.305 42.059 -0.196 0.000 0.899 183 L HN 0.365 nan 8.230 nan 0.000 0.433 184 L N -1.616 119.536 121.223 -0.118 0.000 2.109 184 L HA -0.091 4.250 4.340 0.001 0.000 0.207 184 L C 2.345 179.227 176.870 0.020 0.000 1.086 184 L CA 1.419 56.209 54.840 -0.084 0.000 0.760 184 L CB -0.494 41.493 42.059 -0.121 0.000 0.910 184 L HN 0.072 nan 8.230 nan 0.000 0.437 185 V N -0.610 119.358 119.914 0.090 0.000 2.295 185 V HA -0.342 3.779 4.120 0.001 0.000 0.246 185 V C 2.426 178.561 176.094 0.068 0.000 1.049 185 V CA 2.102 64.489 62.300 0.146 0.000 1.024 185 V CB -0.890 31.036 31.823 0.172 0.000 0.648 185 V HN 0.539 nan 8.190 nan 0.000 0.447 186 H N -0.843 118.230 119.070 0.005 0.000 2.352 186 H HA -0.142 4.415 4.556 0.001 0.000 0.299 186 H C 2.268 177.575 175.328 -0.036 0.000 1.097 186 H CA 2.185 58.230 56.048 -0.004 0.000 1.311 186 H CB -0.284 29.465 29.762 -0.022 0.000 1.377 186 H HN 0.323 nan 8.280 nan 0.000 0.504 187 M N -0.990 118.616 119.600 0.011 0.000 2.067 187 M HA -0.195 4.286 4.480 0.001 0.000 0.260 187 M C 2.067 178.332 176.300 -0.059 0.000 1.069 187 M CA 1.285 56.501 55.300 -0.139 0.000 1.117 187 M CB -0.095 32.269 32.600 -0.392 0.000 1.334 187 M HN 0.226 nan 8.290 nan 0.000 0.407 188 M N 0.382 119.932 119.600 -0.082 0.000 2.115 188 M HA -0.213 4.268 4.480 0.001 0.000 0.258 188 M C 2.577 178.825 176.300 -0.086 0.000 1.071 188 M CA 2.259 57.483 55.300 -0.127 0.000 1.100 188 M CB -1.614 30.842 32.600 -0.239 0.000 1.292 188 M HN 0.413 nan 8.290 nan 0.000 0.415 189 A N -0.241 122.542 122.820 -0.063 0.000 1.940 189 A HA -0.298 4.023 4.320 0.001 0.000 0.221 189 A C 2.118 179.695 177.584 -0.012 0.000 1.190 189 A CA 2.497 54.508 52.037 -0.044 0.000 0.647 189 A CB -1.041 17.930 19.000 -0.049 0.000 0.821 189 A HN 0.703 nan 8.150 nan 0.000 0.457 190 Q N -1.375 118.442 119.800 0.028 0.000 2.079 190 Q HA -0.211 4.130 4.340 0.001 0.000 0.200 190 Q C 2.164 178.195 176.000 0.052 0.000 0.974 190 Q CA 1.566 57.408 55.803 0.064 0.000 0.840 190 Q CB -0.172 28.650 28.738 0.141 0.000 0.898 190 Q HN 0.646 nan 8.270 nan 0.000 0.430 191 Q N -0.526 119.307 119.800 0.055 0.000 2.170 191 Q HA -0.119 4.222 4.340 0.001 0.000 0.203 191 Q C 1.899 177.892 176.000 -0.012 0.000 0.976 191 Q CA 1.263 57.083 55.803 0.028 0.000 0.858 191 Q CB -0.119 28.629 28.738 0.018 0.000 0.907 191 Q HN 0.482 nan 8.270 nan 0.000 0.433 192 C N 0.561 119.842 119.300 -0.032 0.000 2.791 192 C HA 0.090 4.551 4.460 0.001 0.000 0.270 192 C C 0.213 175.184 174.990 -0.031 0.000 1.257 192 C CA -0.551 58.441 59.018 -0.044 0.000 1.699 192 C CB -0.411 27.284 27.740 -0.075 0.000 1.904 192 C HN 0.477 nan 8.230 nan 0.000 0.603 193 D N 0.639 121.028 120.400 -0.018 0.000 2.835 193 D HA -0.134 4.507 4.640 0.001 0.000 0.230 193 D C -0.166 176.123 176.300 -0.017 0.000 1.130 193 D CA 0.762 54.754 54.000 -0.013 0.000 0.738 193 D CB -1.145 39.647 40.800 -0.013 0.000 1.090 193 D HN 0.450 nan 8.370 nan 0.000 0.433 194 L N -0.249 120.961 121.223 -0.022 0.000 2.347 194 L HA 0.467 4.808 4.340 0.001 0.000 0.268 194 L C 0.925 177.784 176.870 -0.019 0.000 1.019 194 L CA -0.809 54.017 54.840 -0.023 0.000 0.806 194 L CB 0.986 43.025 42.059 -0.032 0.000 1.339 194 L HN -0.236 nan 8.230 nan 0.000 0.463 195 E N 0.596 120.786 120.200 -0.017 0.000 2.207 195 E HA 0.333 4.684 4.350 0.001 0.000 0.270 195 E C -1.075 175.507 176.600 -0.030 0.000 0.927 195 E CA -0.645 55.743 56.400 -0.020 0.000 0.799 195 E CB 2.375 32.073 29.700 -0.004 0.000 1.172 195 E HN 0.322 nan 8.360 nan 0.000 0.404 196 V N 0.284 120.152 119.914 -0.078 0.000 2.572 196 V HA 0.583 4.703 4.120 0.001 0.000 0.291 196 V C 0.642 176.737 176.094 0.001 0.000 1.039 196 V CA 0.254 62.497 62.300 -0.095 0.000 1.055 196 V CB 0.722 32.356 31.823 -0.315 0.000 0.969 196 V HN 0.705 nan 8.190 nan 0.000 0.482 197 G N 3.527 112.366 108.800 0.064 0.000 3.441 197 G HA2 0.359 4.320 3.960 0.001 0.000 0.195 197 G HA3 0.359 4.320 3.960 0.001 0.000 0.195 197 G C -0.563 174.420 174.900 0.139 0.000 1.633 197 G CA -0.321 44.840 45.100 0.103 0.000 0.895 197 G HN 0.698 nan 8.290 nan 0.000 0.654 198 D N -0.260 120.240 120.400 0.167 0.000 2.181 198 D HA 0.465 5.106 4.640 0.001 0.000 0.248 198 D C -1.442 175.028 176.300 0.284 0.000 1.020 198 D CA -0.245 53.870 54.000 0.191 0.000 0.891 198 D CB 2.270 43.136 40.800 0.111 0.000 1.187 198 D HN 0.037 nan 8.370 nan 0.000 0.443 199 F N 2.344 122.403 119.950 0.182 0.000 2.402 199 F HA 0.370 4.898 4.527 0.001 0.000 0.355 199 F C -1.093 174.853 175.800 0.244 0.000 1.123 199 F CA -0.854 57.271 58.000 0.209 0.000 1.021 199 F CB 0.854 39.989 39.000 0.225 0.000 1.160 199 F HN -0.025 nan 8.300 nan 0.000 0.451 200 V N 6.862 126.531 119.914 -0.409 0.000 2.394 200 V HA 0.164 4.285 4.120 0.001 0.000 0.282 200 V C -0.962 174.760 176.094 -0.620 0.000 1.031 200 V CA -0.696 61.367 62.300 -0.396 0.000 0.881 200 V CB 1.156 32.842 31.823 -0.228 0.000 0.982 200 V HN 0.830 nan 8.190 nan 0.000 0.451 201 W N 4.499 125.453 121.300 -0.577 0.000 2.478 201 W HA 0.661 5.322 4.660 0.001 0.000 0.318 201 W C -0.225 176.141 176.519 -0.255 0.000 1.062 201 W CA -0.087 57.004 57.345 -0.423 0.000 1.210 201 W CB 1.666 31.028 29.460 -0.163 0.000 1.325 201 W HN 0.537 nan 8.180 nan 0.000 0.496 202 T N 4.768 118.760 114.554 -0.937 0.000 2.881 202 T HA 0.653 5.004 4.350 0.001 0.000 0.290 202 T C -0.265 173.577 174.700 -1.430 0.000 1.000 202 T CA -0.559 61.023 62.100 -0.864 0.000 0.978 202 T CB 1.400 70.023 68.868 -0.407 0.000 0.997 202 T HN 0.597 nan 8.240 nan 0.000 0.443 203 G N 0.703 108.745 108.800 -1.264 0.000 2.533 203 G HA2 0.663 4.624 3.960 0.001 0.000 0.304 203 G HA3 0.663 4.624 3.960 0.001 0.000 0.304 203 G C 0.356 174.830 174.900 -0.710 0.000 1.263 203 G CA -0.491 43.944 45.100 -1.109 0.000 0.964 203 G HN 0.821 nan 8.290 nan 0.000 0.479 204 G N -0.649 107.786 108.800 -0.608 0.000 3.199 204 G HA2 0.187 4.148 3.960 0.001 0.000 0.184 204 G HA3 0.187 4.148 3.960 0.001 0.000 0.184 204 G C -0.074 174.824 174.900 -0.003 0.000 1.974 204 G CA -0.019 44.850 45.100 -0.385 0.000 0.885 204 G HN 0.552 nan 8.290 nan 0.000 0.575 205 D N 1.639 122.202 120.400 0.271 0.000 2.367 205 D HA 0.169 4.810 4.640 0.001 0.000 0.255 205 D C -0.328 176.168 176.300 0.327 0.000 1.300 205 D CA 0.240 54.442 54.000 0.338 0.000 0.959 205 D CB -0.129 40.831 40.800 0.265 0.000 1.064 205 D HN -0.027 nan 8.370 nan 0.000 0.509 206 T N 5.662 120.356 114.554 0.233 0.000 2.811 206 T HA 0.180 4.531 4.350 0.001 0.000 0.309 206 T C 0.203 174.966 174.700 0.104 0.000 1.005 206 T CA -0.636 61.560 62.100 0.160 0.000 0.955 206 T CB 0.321 69.292 68.868 0.171 0.000 0.970 206 T HN 0.405 nan 8.240 nan 0.000 0.496 207 H N 1.834 120.920 119.070 0.027 0.000 2.812 207 H HA 0.790 5.346 4.556 0.001 0.000 0.355 207 H C -1.535 173.759 175.328 -0.056 0.000 1.207 207 H CA -1.662 54.351 56.048 -0.058 0.000 1.217 207 H CB 1.279 30.942 29.762 -0.164 0.000 1.874 207 H HN 0.271 nan 8.280 nan 0.000 0.581 208 L N 1.570 122.798 121.223 0.007 0.000 2.406 208 L HA 0.276 4.617 4.340 0.001 0.000 0.272 208 L C -1.246 175.629 176.870 0.008 0.000 0.980 208 L CA -0.555 54.313 54.840 0.047 0.000 0.831 208 L CB 1.250 43.324 42.059 0.025 0.000 1.253 208 L HN 0.529 nan 8.230 nan 0.000 0.406 209 Y N 1.970 122.326 120.300 0.094 0.000 2.397 209 Y HA 0.077 4.628 4.550 0.002 0.000 0.335 209 Y C 1.843 177.663 175.900 -0.134 0.000 1.213 209 Y CA 0.547 58.579 58.100 -0.114 0.000 1.391 209 Y CB 1.018 39.205 38.460 -0.455 0.000 1.293 209 Y HN 0.733 nan 8.280 nan 0.000 0.557 210 S N 1.073 116.818 115.700 0.075 0.000 2.374 210 S HA -0.268 4.202 4.470 0.001 0.000 0.227 210 S C 1.315 175.928 174.600 0.021 0.000 1.037 210 S CA 1.827 60.051 58.200 0.039 0.000 1.024 210 S CB -0.532 62.693 63.200 0.041 0.000 0.861 210 S HN 0.847 nan 8.310 nan 0.000 0.456 211 N N 0.583 119.270 118.700 -0.020 0.000 2.575 211 N HA -0.036 4.705 4.740 0.001 0.000 0.192 211 N C 0.672 176.236 175.510 0.090 0.000 1.200 211 N CA 0.641 53.693 53.050 0.003 0.000 0.897 211 N CB -0.507 37.968 38.487 -0.020 0.000 0.990 211 N HN 0.590 nan 8.380 nan 0.000 0.449 212 H N -1.160 117.883 119.070 -0.044 0.000 2.755 212 H HA 0.266 4.823 4.556 0.001 0.000 0.273 212 H C 1.174 176.325 175.328 -0.295 0.000 1.055 212 H CA -0.464 55.438 56.048 -0.245 0.000 1.191 212 H CB 0.447 30.089 29.762 -0.201 0.000 1.536 212 H HN 0.116 nan 8.280 nan 0.000 0.529 213 M N 0.739 120.338 119.600 -0.002 0.000 2.059 213 M HA -0.157 4.324 4.480 0.001 0.000 0.259 213 M C 1.450 177.808 176.300 0.098 0.000 1.072 213 M CA 1.339 56.657 55.300 0.031 0.000 1.117 213 M CB -0.679 31.991 32.600 0.116 0.000 1.320 213 M HN 0.242 nan 8.290 nan 0.000 0.408 214 D N 0.373 120.819 120.400 0.076 0.000 2.158 214 D HA -0.185 4.456 4.640 0.001 0.000 0.197 214 D C 2.130 178.448 176.300 0.031 0.000 0.995 214 D CA 1.356 55.403 54.000 0.078 0.000 0.846 214 D CB -0.221 40.600 40.800 0.034 0.000 0.941 214 D HN 0.415 nan 8.370 nan 0.000 0.456 215 Q N -0.366 119.369 119.800 -0.109 0.000 2.083 215 Q HA -0.060 4.281 4.340 0.001 0.000 0.198 215 Q C 2.298 178.206 176.000 -0.154 0.000 0.969 215 Q CA 1.714 57.416 55.803 -0.168 0.000 0.838 215 Q CB -0.719 27.759 28.738 -0.433 0.000 0.900 215 Q HN 0.440 nan 8.270 nan 0.000 0.436 216 T N -1.869 112.478 114.554 -0.345 0.000 2.915 216 T HA -0.162 4.189 4.350 0.001 0.000 0.269 216 T C 1.457 176.067 174.700 -0.149 0.000 1.071 216 T CA 1.211 63.205 62.100 -0.178 0.000 1.132 216 T CB -0.247 68.466 68.868 -0.259 0.000 0.878 216 T HN 0.280 nan 8.240 nan 0.000 0.479 217 H N 0.078 119.132 119.070 -0.026 0.000 2.436 217 H HA 0.205 4.762 4.556 0.001 0.000 0.294 217 H C 2.181 177.521 175.328 0.020 0.000 1.048 217 H CA 1.138 57.183 56.048 -0.005 0.000 1.353 217 H CB -0.158 29.596 29.762 -0.013 0.000 1.414 217 H HN 0.288 nan 8.280 nan 0.000 0.536 218 L N 1.304 122.612 121.223 0.142 0.000 2.005 218 L HA -0.145 4.196 4.340 0.001 0.000 0.207 218 L C 2.551 179.490 176.870 0.115 0.000 1.072 218 L CA 1.725 56.635 54.840 0.116 0.000 0.744 218 L CB -0.778 41.344 42.059 0.104 0.000 0.895 218 L HN 0.142 nan 8.230 nan 0.000 0.433 219 Q N -1.141 118.738 119.800 0.132 0.000 2.084 219 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 219 Q C 2.170 178.212 176.000 0.071 0.000 0.978 219 Q CA 1.761 57.638 55.803 0.123 0.000 0.844 219 Q CB -0.241 28.619 28.738 0.204 0.000 0.898 219 Q HN 0.448 nan 8.270 nan 0.000 0.426 220 L N 0.787 122.042 121.223 0.054 0.000 2.353 220 L HA -0.090 4.251 4.340 0.001 0.000 0.220 220 L C 1.773 178.669 176.870 0.044 0.000 1.133 220 L CA 1.830 56.681 54.840 0.020 0.000 0.798 220 L CB -0.347 41.701 42.059 -0.019 0.000 0.922 220 L HN 0.272 nan 8.230 nan 0.000 0.445 221 S N -1.546 114.195 115.700 0.070 0.000 2.679 221 S HA 0.255 4.726 4.470 0.001 0.000 0.233 221 S C 0.631 175.282 174.600 0.084 0.000 0.951 221 S CA -0.602 57.641 58.200 0.073 0.000 0.973 221 S CB -0.226 63.021 63.200 0.079 0.000 0.778 221 S HN 0.324 nan 8.310 nan 0.000 0.477 222 R N 0.809 121.355 120.500 0.076 0.000 2.778 222 R HA 0.490 4.831 4.340 0.001 0.000 0.277 222 R C -0.807 175.533 176.300 0.067 0.000 0.977 222 R CA -0.807 55.364 56.100 0.118 0.000 0.950 222 R CB 0.867 31.207 30.300 0.067 0.000 1.165 222 R HN 0.234 nan 8.270 nan 0.000 0.474 223 E N 2.501 122.789 120.200 0.148 0.000 2.259 223 E HA 0.237 4.588 4.350 0.001 0.000 0.281 223 E C -2.133 174.482 176.600 0.025 0.000 1.027 223 E CA -1.957 54.496 56.400 0.090 0.000 0.838 223 E CB 1.106 30.878 29.700 0.119 0.000 1.066 223 E HN 0.275 nan 8.360 nan 0.000 0.401 224 P HA 0.248 nan 4.420 nan 0.000 0.277 224 P C -0.332 176.982 177.300 0.022 0.000 1.276 224 P CA -0.225 62.853 63.100 -0.037 0.000 0.788 224 P CB 0.825 32.523 31.700 -0.003 0.000 1.114 225 R N -0.710 119.803 120.500 0.022 0.000 2.855 225 R HA 0.522 4.863 4.340 0.001 0.000 0.266 225 R C -2.516 173.816 176.300 0.053 0.000 1.034 225 R CA -1.899 54.232 56.100 0.052 0.000 0.944 225 R CB 0.178 30.517 30.300 0.065 0.000 1.219 225 R HN 0.285 nan 8.270 nan 0.000 0.474 226 P HA 0.039 nan 4.420 nan 0.000 0.267 226 P C -0.721 176.627 177.300 0.080 0.000 1.205 226 P CA -0.371 62.767 63.100 0.063 0.000 0.765 226 P CB 0.335 32.070 31.700 0.058 0.000 0.828 227 L N 6.297 127.564 121.223 0.074 0.000 2.514 227 L HA 0.105 4.446 4.340 0.001 0.000 0.280 227 L C -1.458 175.471 176.870 0.098 0.000 1.223 227 L CA -0.829 54.056 54.840 0.075 0.000 0.864 227 L CB -1.077 41.016 42.059 0.057 0.000 1.118 227 L HN 0.399 nan 8.230 nan 0.000 0.494 228 P HA 0.177 nan 4.420 nan 0.000 0.286 228 P C -1.147 176.204 177.300 0.085 0.000 1.293 228 P CA -0.552 62.609 63.100 0.103 0.000 0.770 228 P CB 0.796 32.536 31.700 0.067 0.000 1.206 229 K N 0.233 120.650 120.400 0.028 0.000 2.270 229 K HA 0.488 4.809 4.320 0.001 0.000 0.255 229 K C -0.381 176.136 176.600 -0.139 0.000 0.936 229 K CA -0.883 55.402 56.287 -0.004 0.000 0.809 229 K CB 1.586 34.090 32.500 0.007 0.000 1.131 229 K HN 0.473 nan 8.250 nan 0.000 0.427 230 L N 3.825 124.903 121.223 -0.242 0.000 2.289 230 L HA 0.446 4.787 4.340 0.001 0.000 0.285 230 L C -0.886 175.842 176.870 -0.236 0.000 1.049 230 L CA -0.752 53.807 54.840 -0.467 0.000 0.804 230 L CB 0.652 42.139 42.059 -0.954 0.000 1.195 230 L HN 0.442 nan 8.230 nan 0.000 0.428 231 I N 5.905 126.365 120.570 -0.183 0.000 2.439 231 I HA 0.312 4.483 4.170 0.001 0.000 0.285 231 I C -0.336 175.745 176.117 -0.060 0.000 1.021 231 I CA -0.547 60.701 61.300 -0.086 0.000 1.091 231 I CB 1.707 39.665 38.000 -0.069 0.000 1.242 231 I HN 0.411 nan 8.210 nan 0.000 0.439 232 I N 6.373 126.933 120.570 -0.017 0.000 2.353 232 I HA 0.283 4.453 4.170 0.001 0.000 0.293 232 I C 1.228 177.312 176.117 -0.056 0.000 0.992 232 I CA 0.028 61.316 61.300 -0.020 0.000 1.268 232 I CB 0.982 39.028 38.000 0.075 0.000 1.387 232 I HN 0.416 nan 8.210 nan 0.000 0.478 233 K N 4.938 125.272 120.400 -0.111 0.000 2.358 233 K HA 0.306 4.627 4.320 0.001 0.000 0.197 233 K C 0.306 176.846 176.600 -0.100 0.000 1.025 233 K CA -0.054 56.177 56.287 -0.094 0.000 1.104 233 K CB 0.638 33.078 32.500 -0.100 0.000 0.855 233 K HN 0.463 nan 8.250 nan 0.000 0.531 234 R N 1.129 121.556 120.500 -0.122 0.000 2.594 234 R HA 0.152 4.493 4.340 0.001 0.000 0.265 234 R C -1.885 174.320 176.300 -0.158 0.000 1.070 234 R CA -0.655 55.362 56.100 -0.138 0.000 0.909 234 R CB 1.349 31.543 30.300 -0.177 0.000 1.243 234 R HN -0.154 nan 8.270 nan 0.000 0.455 235 K N 5.213 125.530 120.400 -0.138 0.000 2.354 235 K HA 0.377 4.698 4.320 0.001 0.000 0.257 235 K C -2.290 174.175 176.600 -0.226 0.000 1.062 235 K CA -1.718 54.482 56.287 -0.144 0.000 0.971 235 K CB 1.072 33.536 32.500 -0.061 0.000 1.305 235 K HN 0.317 nan 8.250 nan 0.000 0.449 236 P HA 0.000 nan 4.420 nan 0.000 0.271 236 P C 0.268 177.446 177.300 -0.204 0.000 1.233 236 P CA -0.294 62.581 63.100 -0.375 0.000 0.789 236 P CB 0.664 31.968 31.700 -0.659 0.000 0.951 237 E N -0.438 119.687 120.200 -0.126 0.000 2.338 237 E HA -0.041 4.310 4.350 0.001 0.000 0.197 237 E C 0.601 177.185 176.600 -0.026 0.000 1.007 237 E CA 0.975 57.340 56.400 -0.058 0.000 0.849 237 E CB -0.023 29.659 29.700 -0.030 0.000 0.774 237 E HN 0.515 nan 8.360 nan 0.000 0.506 238 S N -1.348 114.334 115.700 -0.029 0.000 2.565 238 S HA 0.266 4.737 4.470 0.001 0.000 0.269 238 S C 0.487 175.107 174.600 0.033 0.000 1.153 238 S CA -0.800 57.418 58.200 0.030 0.000 0.835 238 S CB 0.809 64.091 63.200 0.136 0.000 1.122 238 S HN 0.034 nan 8.310 nan 0.000 0.462 239 I N 0.615 121.178 120.570 -0.012 0.000 2.700 239 I HA -0.012 4.159 4.170 0.001 0.000 0.261 239 I C 0.409 176.559 176.117 0.056 0.000 1.219 239 I CA 1.261 62.597 61.300 0.061 0.000 1.463 239 I CB -0.160 37.684 38.000 -0.259 0.000 1.092 239 I HN 0.697 nan 8.210 nan 0.000 0.452 240 F N 0.239 120.319 119.950 0.216 0.000 2.773 240 F HA 0.064 4.592 4.527 0.002 0.000 0.304 240 F C 1.299 177.186 175.800 0.145 0.000 1.129 240 F CA 0.192 58.300 58.000 0.180 0.000 1.378 240 F CB -0.216 38.854 39.000 0.117 0.000 1.095 240 F HN 0.089 nan 8.300 nan 0.000 0.565 241 D N -1.522 119.015 120.400 0.228 0.000 2.440 241 D HA 0.019 4.660 4.640 0.001 0.000 0.216 241 D C -0.049 176.241 176.300 -0.016 0.000 1.150 241 D CA 0.107 54.154 54.000 0.077 0.000 0.832 241 D CB 0.169 40.953 40.800 -0.027 0.000 0.992 241 D HN 0.138 nan 8.370 nan 0.000 0.502 242 Y N 1.309 121.654 120.300 0.076 0.000 2.379 242 Y HA 0.221 4.771 4.550 0.001 0.000 0.337 242 Y C 1.276 177.213 175.900 0.061 0.000 1.238 242 Y CA 0.185 58.297 58.100 0.020 0.000 1.405 242 Y CB 0.817 39.351 38.460 0.123 0.000 1.310 242 Y HN -0.406 nan 8.280 nan 0.000 0.569 243 R N 1.448 122.007 120.500 0.097 0.000 2.854 243 R HA 0.214 4.555 4.340 0.001 0.000 0.271 243 R C 0.479 176.872 176.300 0.154 0.000 0.996 243 R CA -0.869 55.321 56.100 0.150 0.000 0.961 243 R CB 1.028 31.376 30.300 0.081 0.000 1.182 243 R HN 0.707 nan 8.270 nan 0.000 0.479 244 F N 2.197 122.225 119.950 0.130 0.000 2.087 244 F HA -0.269 4.259 4.527 0.002 0.000 0.299 244 F C 1.511 177.361 175.800 0.083 0.000 1.100 244 F CA 2.132 60.199 58.000 0.112 0.000 1.226 244 F CB 0.180 39.207 39.000 0.044 0.000 0.983 244 F HN 0.613 nan 8.300 nan 0.000 0.479 245 E N 0.385 120.591 120.200 0.010 0.000 2.160 245 E HA -0.213 4.138 4.350 0.001 0.000 0.195 245 E C 1.795 178.235 176.600 -0.266 0.000 0.991 245 E CA 1.458 57.786 56.400 -0.120 0.000 0.810 245 E CB -0.557 29.154 29.700 0.019 0.000 0.742 245 E HN 0.503 nan 8.360 nan 0.000 0.466 246 D N -0.161 120.007 120.400 -0.387 0.000 2.265 246 D HA -0.129 4.512 4.640 0.001 0.000 0.208 246 D C -0.137 175.806 176.300 -0.595 0.000 0.977 246 D CA 0.785 54.476 54.000 -0.516 0.000 0.871 246 D CB -0.115 40.298 40.800 -0.645 0.000 0.925 246 D HN 0.161 nan 8.370 nan 0.000 0.485 247 F N 0.775 120.584 119.950 -0.235 0.000 2.411 247 F HA 0.369 4.897 4.527 0.001 0.000 0.350 247 F C 0.667 176.267 175.800 -0.332 0.000 1.114 247 F CA -0.955 56.862 58.000 -0.305 0.000 1.135 247 F CB 1.080 39.848 39.000 -0.386 0.000 1.120 247 F HN -0.358 nan 8.300 nan 0.000 0.495 248 E N 3.340 123.482 120.200 -0.096 0.000 2.216 248 E HA 0.482 4.832 4.350 0.001 0.000 0.260 248 E C -1.672 174.834 176.600 -0.157 0.000 0.880 248 E CA -0.656 55.669 56.400 -0.125 0.000 0.765 248 E CB 1.273 30.915 29.700 -0.096 0.000 1.174 248 E HN 0.506 nan 8.360 nan 0.000 0.417 249 I N 3.420 123.895 120.570 -0.158 0.000 2.385 249 I HA 0.395 4.566 4.170 0.001 0.000 0.294 249 I C -0.673 175.400 176.117 -0.074 0.000 0.988 249 I CA -0.131 61.062 61.300 -0.178 0.000 1.265 249 I CB 0.891 38.768 38.000 -0.205 0.000 1.388 249 I HN 0.458 nan 8.210 nan 0.000 0.480 250 E N 4.563 124.731 120.200 -0.052 0.000 2.277 250 E HA 0.458 4.809 4.350 0.001 0.000 0.266 250 E C 0.128 176.759 176.600 0.051 0.000 0.901 250 E CA -0.163 56.239 56.400 0.004 0.000 0.782 250 E CB 1.701 31.397 29.700 -0.007 0.000 1.228 250 E HN 0.846 nan 8.360 nan 0.000 0.424 251 G N 2.118 110.961 108.800 0.070 0.000 2.305 251 G HA2 -0.315 3.646 3.960 0.001 0.000 0.287 251 G HA3 -0.315 3.646 3.960 0.001 0.000 0.287 251 G C -0.403 174.593 174.900 0.160 0.000 1.036 251 G CA 0.677 45.831 45.100 0.090 0.000 0.887 251 G HN 0.382 nan 8.290 nan 0.000 0.505 252 Y N 0.935 121.241 120.300 0.010 0.000 2.518 252 Y HA 0.523 5.074 4.550 0.001 0.000 0.344 252 Y C -0.039 175.869 175.900 0.014 0.000 0.982 252 Y CA -1.995 56.110 58.100 0.010 0.000 1.234 252 Y CB 1.075 39.538 38.460 0.006 0.000 1.114 252 Y HN 0.163 nan 8.280 nan 0.000 0.515 253 D N 8.780 129.103 120.400 -0.128 0.000 2.483 253 D HA 0.310 4.950 4.640 0.001 0.000 0.281 253 D C -2.850 173.298 176.300 -0.253 0.000 1.174 253 D CA -2.010 51.881 54.000 -0.181 0.000 0.938 253 D CB 0.840 41.608 40.800 -0.052 0.000 1.002 253 D HN 0.256 nan 8.370 nan 0.000 0.501 254 P HA 0.187 nan 4.420 nan 0.000 0.278 254 P C -0.065 177.201 177.300 -0.056 0.000 1.266 254 P CA -0.363 62.524 63.100 -0.355 0.000 0.807 254 P CB 1.452 32.728 31.700 -0.706 0.000 1.094 255 H N -0.372 118.604 119.070 -0.157 0.000 2.408 255 H HA 0.243 4.800 4.556 0.001 0.000 0.352 255 H C -1.769 173.504 175.328 -0.091 0.000 1.607 255 H CA -1.589 54.404 56.048 -0.092 0.000 1.445 255 H CB -0.425 29.308 29.762 -0.048 0.000 1.664 255 H HN 0.330 nan 8.280 nan 0.000 0.605 256 P HA 0.032 nan 4.420 nan 0.000 0.274 256 P C 0.068 177.387 177.300 0.031 0.000 1.246 256 P CA -0.143 62.977 63.100 0.033 0.000 0.795 256 P CB 0.390 32.109 31.700 0.033 0.000 1.006 257 G N 0.582 109.390 108.800 0.013 0.000 2.631 257 G HA2 0.468 4.429 3.960 0.001 0.000 0.271 257 G HA3 0.468 4.429 3.960 0.001 0.000 0.271 257 G C -0.757 174.173 174.900 0.051 0.000 1.302 257 G CA -0.379 44.724 45.100 0.005 0.000 1.002 257 G HN 0.446 nan 8.290 nan 0.000 0.519 258 I N 0.257 120.870 120.570 0.073 0.000 2.611 258 I HA 0.191 4.362 4.170 0.001 0.000 0.287 258 I C -0.873 175.356 176.117 0.186 0.000 1.184 258 I CA -1.013 60.378 61.300 0.152 0.000 1.054 258 I CB 2.245 40.401 38.000 0.260 0.000 1.257 258 I HN 0.183 nan 8.210 nan 0.000 0.435 259 K N 4.914 125.404 120.400 0.151 0.000 2.249 259 K HA 0.803 5.124 4.320 0.001 0.000 0.280 259 K C -0.409 176.299 176.600 0.179 0.000 1.033 259 K CA -0.382 55.993 56.287 0.147 0.000 0.946 259 K CB 1.890 34.449 32.500 0.099 0.000 1.005 259 K HN 0.693 nan 8.250 nan 0.000 0.469 260 A N 3.981 126.923 122.820 0.203 0.000 2.459 260 A HA 0.487 4.808 4.320 0.001 0.000 0.296 260 A C -2.617 175.094 177.584 0.211 0.000 1.039 260 A CA -1.358 50.796 52.037 0.195 0.000 0.698 260 A CB 1.161 20.242 19.000 0.134 0.000 1.261 260 A HN 0.513 nan 8.150 nan 0.000 0.405 261 P HA 0.298 nan 4.420 nan 0.000 0.276 261 P C -0.029 177.387 177.300 0.193 0.000 1.243 261 P CA 0.108 63.300 63.100 0.153 0.000 0.768 261 P CB 0.879 32.629 31.700 0.084 0.000 0.856 262 V N 2.979 122.970 119.914 0.129 0.000 2.843 262 V HA 0.199 4.320 4.120 0.001 0.000 0.305 262 V C 1.107 177.184 176.094 -0.029 0.000 1.065 262 V CA -0.082 62.278 62.300 0.100 0.000 1.116 262 V CB 0.400 32.297 31.823 0.123 0.000 0.968 262 V HN 0.751 nan 8.190 nan 0.000 0.487 263 A N 5.899 128.610 122.820 -0.180 0.000 2.279 263 A HA 0.570 4.891 4.320 0.001 0.000 0.306 263 A C -0.007 177.574 177.584 -0.006 0.000 1.300 263 A CA -0.486 51.382 52.037 -0.282 0.000 0.925 263 A CB -0.182 18.285 19.000 -0.888 0.000 1.152 263 A HN 0.592 nan 8.150 nan 0.000 0.544 264 I N 0.000 120.580 120.570 0.017 0.000 2.984 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I CA 0.000 61.342 61.300 0.070 0.000 1.566 264 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494