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 3e5m_1_B DATA FIRST_RESID 4 DATA SEQUENCE KKLVVVFGGT GAQGGSVART LLEDGTFKVR VVTRNPRKKA AKELRLQGAE DATA SEQUENCE VVQGDQDDQV IMELALNGAY ATFIVTNAWE SCSQEQEVKQ GKLLADLARR DATA SEQUENCE LGLHYVVYSG LENIKKLTAG RLAAAHFDGK GEVEEYFRDI GVPMTSVRLP DATA SEQUENCE CYFENLLSHF LPQKAPDGKS YLLSLPTGDV PMDGMSVSDL GPVVLSLLKM DATA SEQUENCE PEKYVGQNIG LSTCRHTAEE YAALLTKHTR KVVHDAKMTP EDYEKLGFPG DATA SEQUENCE ARDLANMFRF YALRPDRDIE LTLRLNPKAL TLDQWLEQHK GDFNL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.557 176.600 -0.072 0.000 0.988 4 K CA 0.000 56.236 56.287 -0.086 0.000 0.838 4 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 5 K N 3.644 123.984 120.400 -0.100 0.000 2.182 5 K HA 0.530 4.852 4.320 0.004 0.000 0.262 5 K C -0.970 175.724 176.600 0.157 0.000 0.957 5 K CA -0.966 55.298 56.287 -0.037 0.000 0.842 5 K CB 1.759 34.119 32.500 -0.235 0.000 1.099 5 K HN 0.518 nan 8.250 nan 0.000 0.438 6 L N 3.296 124.641 121.223 0.203 0.000 2.313 6 L HA 0.479 4.822 4.340 0.004 0.000 0.283 6 L C -1.358 175.631 176.870 0.199 0.000 1.013 6 L CA -0.947 54.001 54.840 0.181 0.000 0.816 6 L CB 1.518 43.650 42.059 0.121 0.000 1.236 6 L HN 0.329 nan 8.230 nan 0.000 0.419 7 V N 5.322 125.307 119.914 0.118 0.000 2.487 7 V HA 0.361 4.483 4.120 0.004 0.000 0.298 7 V C -0.273 175.809 176.094 -0.020 0.000 1.028 7 V CA -0.688 61.629 62.300 0.029 0.000 0.860 7 V CB 2.021 33.793 31.823 -0.085 0.000 0.991 7 V HN 0.438 nan 8.190 nan 0.000 0.427 8 V N 5.769 125.652 119.914 -0.052 0.000 2.385 8 V HA 0.347 4.469 4.120 0.004 0.000 0.269 8 V C 0.006 175.998 176.094 -0.170 0.000 1.043 8 V CA -0.413 61.790 62.300 -0.161 0.000 0.906 8 V CB 1.519 33.198 31.823 -0.240 0.000 0.995 8 V HN 0.618 nan 8.190 nan 0.000 0.467 9 V N 6.139 125.949 119.914 -0.174 0.000 2.370 9 V HA 0.443 4.566 4.120 0.004 0.000 0.279 9 V C -0.247 175.756 176.094 -0.151 0.000 1.029 9 V CA -0.459 61.813 62.300 -0.046 0.000 0.870 9 V CB 1.107 32.917 31.823 -0.020 0.000 0.984 9 V HN 0.623 nan 8.190 nan 0.000 0.451 10 F N 2.426 122.438 119.950 0.104 0.000 2.385 10 F HA 0.611 5.141 4.527 0.005 0.000 0.336 10 F C 1.264 177.085 175.800 0.035 0.000 1.100 10 F CA 0.671 58.695 58.000 0.041 0.000 1.116 10 F CB 1.701 40.700 39.000 -0.002 0.000 1.166 10 F HN 0.749 nan 8.300 nan 0.000 0.511 11 G N 2.105 111.035 108.800 0.216 0.000 2.212 11 G HA2 -0.222 3.740 3.960 0.004 0.000 0.255 11 G HA3 -0.222 3.740 3.960 0.004 0.000 0.255 11 G C 0.984 175.847 174.900 -0.061 0.000 1.062 11 G CA 0.162 45.269 45.100 0.012 0.000 0.815 11 G HN 1.175 nan 8.290 nan 0.000 0.497 12 G N -0.703 108.088 108.800 -0.015 0.000 2.534 12 G HA2 0.102 4.064 3.960 0.004 0.000 0.217 12 G HA3 0.102 4.064 3.960 0.004 0.000 0.217 12 G C 1.582 176.454 174.900 -0.045 0.000 1.128 12 G CA 1.994 47.068 45.100 -0.043 0.000 0.784 12 G HN 0.752 nan 8.290 nan 0.000 0.542 13 T N 0.194 114.733 114.554 -0.025 0.000 2.867 13 T HA 0.183 4.536 4.350 0.004 0.000 0.268 13 T C 1.444 176.150 174.700 0.010 0.000 1.057 13 T CA 0.797 62.907 62.100 0.016 0.000 1.136 13 T CB 0.117 69.025 68.868 0.067 0.000 0.874 13 T HN 0.347 nan 8.240 nan 0.000 0.466 14 G N -0.417 108.297 108.800 -0.143 0.000 2.887 14 G HA2 0.592 4.554 3.960 0.004 0.000 0.277 14 G HA3 0.592 4.554 3.960 0.004 0.000 0.277 14 G C 0.992 175.687 174.900 -0.341 0.000 1.346 14 G CA -0.180 44.772 45.100 -0.247 0.000 1.058 14 G HN 0.151 nan 8.290 nan 0.000 0.535 15 A N -1.361 121.224 122.820 -0.393 0.000 2.014 15 A HA 0.034 4.356 4.320 0.004 0.000 0.218 15 A C 2.215 179.618 177.584 -0.301 0.000 1.163 15 A CA 1.375 53.282 52.037 -0.216 0.000 0.652 15 A CB -0.304 18.677 19.000 -0.031 0.000 0.808 15 A HN 0.519 nan 8.150 nan 0.000 0.449 16 Q N -0.636 118.898 119.800 -0.444 0.000 1.922 16 Q HA -0.087 4.255 4.340 0.004 0.000 0.201 16 Q C 2.224 178.150 176.000 -0.122 0.000 0.979 16 Q CA 1.647 57.330 55.803 -0.200 0.000 0.841 16 Q CB -0.963 27.691 28.738 -0.141 0.000 0.903 16 Q HN 0.579 nan 8.270 nan 0.000 0.431 17 G N 0.079 108.844 108.800 -0.058 0.000 2.679 17 G HA2 -0.058 3.904 3.960 0.004 0.000 0.212 17 G HA3 -0.058 3.904 3.960 0.004 0.000 0.212 17 G C 1.292 176.110 174.900 -0.136 0.000 1.137 17 G CA 0.787 45.877 45.100 -0.017 0.000 0.787 17 G HN 0.435 nan 8.290 nan 0.000 0.534 18 G N 0.524 109.230 108.800 -0.157 0.000 2.404 18 G HA2 -0.165 3.798 3.960 0.004 0.000 0.214 18 G HA3 -0.165 3.798 3.960 0.004 0.000 0.214 18 G C 2.004 176.824 174.900 -0.133 0.000 1.189 18 G CA 1.320 46.347 45.100 -0.122 0.000 0.789 18 G HN 0.419 nan 8.290 nan 0.000 0.533 19 S N -0.213 115.390 115.700 -0.161 0.000 2.359 19 S HA -0.144 4.328 4.470 0.004 0.000 0.224 19 S C 2.548 177.031 174.600 -0.196 0.000 1.035 19 S CA 1.693 59.800 58.200 -0.155 0.000 1.018 19 S CB -0.367 62.733 63.200 -0.166 0.000 0.876 19 S HN 0.119 nan 8.310 nan 0.000 0.448 20 V N 2.172 121.898 119.914 -0.314 0.000 2.287 20 V HA -0.195 3.928 4.120 0.004 0.000 0.248 20 V C 2.845 178.803 176.094 -0.227 0.000 1.053 20 V CA 1.924 63.989 62.300 -0.391 0.000 1.027 20 V CB -1.469 29.874 31.823 -0.801 0.000 0.646 20 V HN 0.625 nan 8.190 nan 0.000 0.447 21 A N 0.015 122.734 122.820 -0.169 0.000 1.877 21 A HA -0.224 4.099 4.320 0.004 0.000 0.216 21 A C 2.384 179.925 177.584 -0.070 0.000 1.186 21 A CA 1.884 53.862 52.037 -0.099 0.000 0.620 21 A CB -0.519 18.435 19.000 -0.076 0.000 0.822 21 A HN 0.511 nan 8.150 nan 0.000 0.443 22 R N -0.942 119.515 120.500 -0.072 0.000 2.115 22 R HA -0.072 4.271 4.340 0.004 0.000 0.230 22 R C 2.146 178.422 176.300 -0.039 0.000 1.111 22 R CA 1.717 57.789 56.100 -0.047 0.000 0.976 22 R CB -0.601 29.674 30.300 -0.043 0.000 0.870 22 R HN 0.566 nan 8.270 nan 0.000 0.445 23 T N 1.261 115.782 114.554 -0.055 0.000 2.809 23 T HA -0.037 4.315 4.350 0.004 0.000 0.260 23 T C 1.762 176.457 174.700 -0.009 0.000 1.039 23 T CA 0.708 62.786 62.100 -0.037 0.000 1.141 23 T CB -0.093 68.739 68.868 -0.059 0.000 0.869 23 T HN 0.003 nan 8.240 nan 0.000 0.437 24 L N 0.692 121.908 121.223 -0.013 0.000 2.131 24 L HA 0.040 4.383 4.340 0.004 0.000 0.210 24 L C 2.242 179.144 176.870 0.052 0.000 1.092 24 L CA 1.223 56.093 54.840 0.050 0.000 0.759 24 L CB -0.729 41.350 42.059 0.034 0.000 0.903 24 L HN 0.243 nan 8.230 nan 0.000 0.435 25 L N -1.197 120.036 121.223 0.016 0.000 2.005 25 L HA -0.200 4.143 4.340 0.004 0.000 0.207 25 L C 2.576 179.451 176.870 0.008 0.000 1.072 25 L CA 1.353 56.200 54.840 0.011 0.000 0.744 25 L CB -0.539 41.519 42.059 -0.003 0.000 0.895 25 L HN 0.310 nan 8.230 nan 0.000 0.433 26 E N 0.248 120.450 120.200 0.003 0.000 2.110 26 E HA -0.297 4.055 4.350 0.004 0.000 0.193 26 E C 1.683 178.286 176.600 0.005 0.000 0.988 26 E CA 1.732 58.133 56.400 0.001 0.000 0.804 26 E CB 0.080 29.779 29.700 -0.002 0.000 0.745 26 E HN 0.508 nan 8.360 nan 0.000 0.458 27 D N -1.519 118.891 120.400 0.016 0.000 2.117 27 D HA -0.102 4.541 4.640 0.004 0.000 0.198 27 D C 1.430 177.731 176.300 0.001 0.000 0.982 27 D CA 2.406 56.418 54.000 0.020 0.000 0.828 27 D CB -0.061 40.771 40.800 0.053 0.000 0.967 27 D HN 0.317 nan 8.370 nan 0.000 0.464 28 G N -1.291 107.513 108.800 0.006 0.000 2.232 28 G HA2 -0.342 3.620 3.960 0.004 0.000 0.226 28 G HA3 -0.342 3.620 3.960 0.004 0.000 0.226 28 G C 1.344 176.202 174.900 -0.070 0.000 0.996 28 G CA 1.165 46.251 45.100 -0.023 0.000 0.626 28 G HN 0.578 nan 8.290 nan 0.000 0.509 29 T N -1.718 112.766 114.554 -0.117 0.000 2.985 29 T HA 0.433 4.785 4.350 0.004 0.000 0.266 29 T C 0.880 175.241 174.700 -0.565 0.000 1.076 29 T CA 0.865 62.761 62.100 -0.339 0.000 1.135 29 T CB -0.090 68.512 68.868 -0.444 0.000 0.890 29 T HN 0.365 nan 8.240 nan 0.000 0.480 30 F N 1.350 121.276 119.950 -0.040 0.000 2.443 30 F HA 0.520 5.048 4.527 0.002 0.000 0.335 30 F C 0.508 176.291 175.800 -0.029 0.000 1.104 30 F CA -1.485 56.492 58.000 -0.038 0.000 1.013 30 F CB 1.490 40.484 39.000 -0.009 0.000 1.136 30 F HN -0.276 nan 8.300 nan 0.000 0.470 31 K N 2.207 122.691 120.400 0.139 0.000 2.412 31 K HA 0.307 4.630 4.320 0.004 0.000 0.284 31 K C -0.743 175.920 176.600 0.104 0.000 1.046 31 K CA -0.210 56.130 56.287 0.088 0.000 0.999 31 K CB 0.872 33.406 32.500 0.056 0.000 0.941 31 K HN 0.500 nan 8.250 nan 0.000 0.474 32 V N 4.928 124.879 119.914 0.062 0.000 2.417 32 V HA 0.443 4.565 4.120 0.004 0.000 0.291 32 V C -0.840 175.252 176.094 -0.004 0.000 1.024 32 V CA -0.787 61.530 62.300 0.029 0.000 0.861 32 V CB 1.437 33.270 31.823 0.017 0.000 0.985 32 V HN 0.779 nan 8.190 nan 0.000 0.436 33 R N 5.030 125.513 120.500 -0.029 0.000 2.445 33 R HA 0.774 5.117 4.340 0.004 0.000 0.308 33 R C -1.722 174.519 176.300 -0.099 0.000 0.961 33 R CA -0.485 55.584 56.100 -0.052 0.000 0.862 33 R CB 2.037 32.306 30.300 -0.051 0.000 1.144 33 R HN 0.689 nan 8.270 nan 0.000 0.447 34 V N 4.414 124.277 119.914 -0.086 0.000 2.581 34 V HA 0.435 4.557 4.120 0.004 0.000 0.303 34 V C -0.334 175.699 176.094 -0.102 0.000 1.041 34 V CA -0.865 61.371 62.300 -0.107 0.000 0.907 34 V CB 1.925 33.712 31.823 -0.060 0.000 0.994 34 V HN 0.497 nan 8.190 nan 0.000 0.442 35 V N 2.882 122.718 119.914 -0.130 0.000 2.417 35 V HA 0.654 4.777 4.120 0.004 0.000 0.291 35 V C -0.055 176.072 176.094 0.055 0.000 1.024 35 V CA -0.229 62.045 62.300 -0.043 0.000 0.861 35 V CB 1.675 33.462 31.823 -0.060 0.000 0.985 35 V HN 1.020 nan 8.190 nan 0.000 0.436 36 T N 3.857 118.446 114.554 0.059 0.000 2.937 36 T HA 0.388 4.740 4.350 0.004 0.000 0.297 36 T C 0.804 175.545 174.700 0.069 0.000 0.991 36 T CA -0.698 61.444 62.100 0.070 0.000 0.990 36 T CB 2.106 71.003 68.868 0.048 0.000 0.991 36 T HN 0.550 nan 8.240 nan 0.000 0.440 37 R N 1.673 122.221 120.500 0.079 0.000 2.143 37 R HA -0.108 4.235 4.340 0.004 0.000 0.239 37 R C 0.834 177.165 176.300 0.051 0.000 1.126 37 R CA 1.401 57.540 56.100 0.065 0.000 0.927 37 R CB 0.030 30.369 30.300 0.064 0.000 0.860 37 R HN 0.414 nan 8.270 nan 0.000 0.433 38 N N -0.091 118.639 118.700 0.050 0.000 2.609 38 N HA 0.140 4.883 4.740 0.004 0.000 0.234 38 N C -2.303 173.230 175.510 0.039 0.000 1.001 38 N CA -1.861 51.214 53.050 0.041 0.000 0.926 38 N CB 1.614 40.125 38.487 0.040 0.000 1.130 38 N HN -0.077 nan 8.380 nan 0.000 0.510 39 P HA 0.097 nan 4.420 nan 0.000 0.242 39 P C -0.275 177.039 177.300 0.025 0.000 1.197 39 P CA 0.499 63.615 63.100 0.028 0.000 0.765 39 P CB 0.205 31.919 31.700 0.022 0.000 0.936 40 R N 0.752 121.268 120.500 0.025 0.000 3.268 40 R HA 0.291 4.634 4.340 0.004 0.000 0.217 40 R C 0.366 176.682 176.300 0.026 0.000 1.568 40 R CA 0.202 56.316 56.100 0.023 0.000 1.322 40 R CB -0.183 30.129 30.300 0.021 0.000 1.280 40 R HN 0.171 nan 8.270 nan 0.000 0.667 41 K N 0.190 120.607 120.400 0.027 0.000 2.430 41 K HA 0.231 4.554 4.320 0.004 0.000 0.268 41 K C 0.251 176.867 176.600 0.027 0.000 1.043 41 K CA -0.790 55.516 56.287 0.031 0.000 0.899 41 K CB 1.754 34.278 32.500 0.040 0.000 1.472 41 K HN -0.078 nan 8.250 nan 0.000 0.451 42 K N -0.052 120.366 120.400 0.029 0.000 2.137 42 K HA 0.115 4.437 4.320 0.004 0.000 0.202 42 K C 1.608 178.222 176.600 0.024 0.000 1.052 42 K CA 1.352 57.653 56.287 0.024 0.000 0.961 42 K CB 0.056 32.571 32.500 0.025 0.000 0.741 42 K HN 0.570 nan 8.250 nan 0.000 0.452 43 A N 0.810 123.648 122.820 0.030 0.000 1.898 43 A HA -0.072 4.250 4.320 0.004 0.000 0.216 43 A C 2.245 179.840 177.584 0.018 0.000 1.181 43 A CA 1.837 53.890 52.037 0.027 0.000 0.620 43 A CB -0.677 18.346 19.000 0.039 0.000 0.819 43 A HN 0.377 nan 8.150 nan 0.000 0.442 44 A N -0.627 122.206 122.820 0.022 0.000 1.970 44 A HA -0.040 4.282 4.320 0.004 0.000 0.216 44 A C 2.099 179.689 177.584 0.011 0.000 1.170 44 A CA 1.652 53.698 52.037 0.016 0.000 0.645 44 A CB -0.340 18.673 19.000 0.023 0.000 0.816 44 A HN 0.503 nan 8.150 nan 0.000 0.447 45 K N -0.122 120.286 120.400 0.012 0.000 2.097 45 K HA -0.129 4.194 4.320 0.004 0.000 0.205 45 K C 1.849 178.452 176.600 0.006 0.000 1.050 45 K CA 1.303 57.595 56.287 0.009 0.000 0.938 45 K CB -0.128 32.378 32.500 0.011 0.000 0.718 45 K HN 0.575 nan 8.250 nan 0.000 0.442 46 E N 0.573 120.777 120.200 0.006 0.000 2.085 46 E HA -0.207 4.146 4.350 0.004 0.000 0.194 46 E C 2.053 178.653 176.600 -0.001 0.000 0.994 46 E CA 1.288 57.690 56.400 0.003 0.000 0.801 46 E CB -0.085 29.618 29.700 0.004 0.000 0.743 46 E HN 0.305 nan 8.360 nan 0.000 0.453 47 L N 0.238 121.459 121.223 -0.003 0.000 2.046 47 L HA -0.178 4.165 4.340 0.004 0.000 0.208 47 L C 2.763 179.629 176.870 -0.006 0.000 1.077 47 L CA 1.179 56.014 54.840 -0.008 0.000 0.747 47 L CB -0.445 41.606 42.059 -0.012 0.000 0.896 47 L HN 0.035 nan 8.230 nan 0.000 0.432 48 R N 0.661 121.160 120.500 -0.003 0.000 2.081 48 R HA -0.143 4.199 4.340 0.004 0.000 0.235 48 R C 2.299 178.598 176.300 -0.001 0.000 1.131 48 R CA 1.361 57.460 56.100 -0.002 0.000 0.960 48 R CB -0.224 30.076 30.300 0.001 0.000 0.856 48 R HN 0.312 nan 8.270 nan 0.000 0.436 49 L N 0.143 121.365 121.223 -0.000 0.000 2.201 49 L HA -0.120 4.222 4.340 0.004 0.000 0.212 49 L C 1.873 178.742 176.870 -0.002 0.000 1.105 49 L CA 1.154 55.994 54.840 -0.001 0.000 0.775 49 L CB -0.153 41.906 42.059 0.001 0.000 0.913 49 L HN 0.229 nan 8.230 nan 0.000 0.440 50 Q N -0.404 119.395 119.800 -0.003 0.000 2.320 50 Q HA 0.160 4.502 4.340 0.004 0.000 0.201 50 Q C 1.245 177.243 176.000 -0.004 0.000 0.910 50 Q CA 0.514 56.315 55.803 -0.004 0.000 0.946 50 Q CB 0.715 29.450 28.738 -0.006 0.000 1.062 50 Q HN 0.531 nan 8.270 nan 0.000 0.503 51 G N -0.129 108.669 108.800 -0.003 0.000 2.192 51 G HA2 -0.207 3.756 3.960 0.004 0.000 0.193 51 G HA3 -0.207 3.756 3.960 0.004 0.000 0.193 51 G C 0.087 174.986 174.900 -0.002 0.000 0.999 51 G CA -0.243 44.855 45.100 -0.002 0.000 0.659 51 G HN 0.415 nan 8.290 nan 0.000 0.503 52 A N 0.721 123.538 122.820 -0.005 0.000 2.302 52 A HA 0.627 4.949 4.320 0.004 0.000 0.295 52 A C 0.478 178.057 177.584 -0.009 0.000 1.235 52 A CA 0.092 52.125 52.037 -0.008 0.000 0.876 52 A CB 0.406 19.398 19.000 -0.015 0.000 1.133 52 A HN 0.431 nan 8.150 nan 0.000 0.533 53 E N 3.093 123.288 120.200 -0.008 0.000 2.271 53 E HA 0.161 4.513 4.350 0.004 0.000 0.255 53 E C -0.774 175.817 176.600 -0.015 0.000 1.177 53 E CA -0.022 56.373 56.400 -0.008 0.000 0.946 53 E CB 0.181 29.878 29.700 -0.006 0.000 1.009 53 E HN 0.416 nan 8.360 nan 0.000 0.451 54 V N 5.970 125.878 119.914 -0.011 0.000 2.488 54 V HA 0.105 4.227 4.120 0.004 0.000 0.277 54 V C 0.386 176.476 176.094 -0.006 0.000 1.046 54 V CA -0.275 62.018 62.300 -0.011 0.000 0.986 54 V CB 0.998 32.819 31.823 -0.003 0.000 0.989 54 V HN 0.473 nan 8.190 nan 0.000 0.475 55 V N 2.997 122.905 119.914 -0.010 0.000 2.864 55 V HA 0.627 4.749 4.120 0.004 0.000 0.314 55 V C -0.469 175.634 176.094 0.015 0.000 1.073 55 V CA -0.916 61.384 62.300 -0.000 0.000 0.956 55 V CB 1.846 33.665 31.823 -0.006 0.000 1.023 55 V HN 0.822 nan 8.190 nan 0.000 0.435 56 Q N 1.253 121.067 119.800 0.024 0.000 2.340 56 Q HA 0.688 5.030 4.340 0.004 0.000 0.259 56 Q C -0.240 175.789 176.000 0.048 0.000 0.964 56 Q CA 0.043 55.867 55.803 0.036 0.000 0.900 56 Q CB 1.215 29.971 28.738 0.030 0.000 1.228 56 Q HN 1.287 nan 8.270 nan 0.000 0.449 57 G N 2.387 111.229 108.800 0.069 0.000 2.684 57 G HA2 0.283 4.246 3.960 0.004 0.000 0.290 57 G HA3 0.283 4.246 3.960 0.004 0.000 0.290 57 G C -1.844 173.116 174.900 0.099 0.000 1.425 57 G CA -0.449 44.703 45.100 0.088 0.000 0.822 57 G HN 0.545 nan 8.290 nan 0.000 0.482 58 D N -0.473 119.978 120.400 0.085 0.000 2.502 58 D HA 0.283 4.925 4.640 0.004 0.000 0.249 58 D C 0.869 177.195 176.300 0.045 0.000 1.092 58 D CA -0.370 53.667 54.000 0.062 0.000 0.839 58 D CB 2.653 43.474 40.800 0.036 0.000 1.264 58 D HN 0.373 nan 8.370 nan 0.000 0.511 59 Q N 1.387 121.191 119.800 0.006 0.000 2.364 59 Q HA -0.117 4.226 4.340 0.004 0.000 0.207 59 Q C 0.255 176.206 176.000 -0.083 0.000 0.970 59 Q CA 1.085 56.832 55.803 -0.093 0.000 0.888 59 Q CB 0.331 28.955 28.738 -0.190 0.000 0.951 59 Q HN 0.440 nan 8.270 nan 0.000 0.469 60 D N 0.371 120.744 120.400 -0.044 0.000 2.347 60 D HA -0.042 4.601 4.640 0.004 0.000 0.215 60 D C -0.014 176.267 176.300 -0.032 0.000 0.976 60 D CA 0.521 54.495 54.000 -0.043 0.000 0.884 60 D CB 0.178 40.961 40.800 -0.028 0.000 0.915 60 D HN 0.066 nan 8.370 nan 0.000 0.526 61 D N 0.444 120.835 120.400 -0.015 0.000 2.256 61 D HA 0.031 4.674 4.640 0.004 0.000 0.250 61 D C 0.574 176.873 176.300 -0.001 0.000 1.093 61 D CA -0.001 53.998 54.000 -0.001 0.000 0.882 61 D CB 1.593 42.404 40.800 0.019 0.000 1.185 61 D HN 0.036 nan 8.370 nan 0.000 0.437 62 Q N 2.282 122.080 119.800 -0.003 0.000 1.994 62 Q HA -0.045 4.297 4.340 0.004 0.000 0.197 62 Q C 1.752 177.760 176.000 0.012 0.000 0.981 62 Q CA 0.510 56.310 55.803 -0.004 0.000 0.838 62 Q CB 0.019 28.750 28.738 -0.013 0.000 0.904 62 Q HN 0.379 nan 8.270 nan 0.000 0.460 63 V N 1.824 121.745 119.914 0.012 0.000 2.594 63 V HA -0.161 3.961 4.120 0.004 0.000 0.253 63 V C 1.641 177.752 176.094 0.028 0.000 1.069 63 V CA 1.003 63.314 62.300 0.018 0.000 1.082 63 V CB -0.344 31.486 31.823 0.013 0.000 0.680 63 V HN 0.466 nan 8.190 nan 0.000 0.469 64 I N -0.601 119.987 120.570 0.030 0.000 3.837 64 I HA 0.252 4.425 4.170 0.004 0.000 0.332 64 I C 1.016 177.168 176.117 0.059 0.000 1.484 64 I CA 0.662 61.985 61.300 0.039 0.000 1.223 64 I CB 0.045 38.065 38.000 0.033 0.000 1.257 64 I HN 0.367 nan 8.210 nan 0.000 0.421 65 M N 0.048 119.688 119.600 0.066 0.000 2.180 65 M HA 0.138 4.620 4.480 0.004 0.000 0.289 65 M C 1.696 178.057 176.300 0.102 0.000 1.089 65 M CA 0.877 56.242 55.300 0.108 0.000 1.120 65 M CB 0.355 33.012 32.600 0.095 0.000 1.864 65 M HN 0.138 nan 8.290 nan 0.000 0.636 66 E N 0.204 120.445 120.200 0.067 0.000 2.274 66 E HA -0.104 4.248 4.350 0.004 0.000 0.194 66 E C 1.534 178.165 176.600 0.051 0.000 0.996 66 E CA 0.790 57.224 56.400 0.057 0.000 0.840 66 E CB 0.051 29.774 29.700 0.040 0.000 0.772 66 E HN 0.531 nan 8.360 nan 0.000 0.491 67 L N -0.283 120.969 121.223 0.049 0.000 2.478 67 L HA 0.052 4.395 4.340 0.004 0.000 0.223 67 L C 1.815 178.709 176.870 0.039 0.000 1.140 67 L CA 0.714 55.578 54.840 0.040 0.000 0.842 67 L CB 0.138 42.218 42.059 0.035 0.000 0.953 67 L HN 0.159 nan 8.230 nan 0.000 0.452 68 A N -1.928 120.923 122.820 0.052 0.000 2.259 68 A HA 0.158 4.481 4.320 0.004 0.000 0.213 68 A C 1.606 179.200 177.584 0.018 0.000 1.209 68 A CA -0.052 52.002 52.037 0.029 0.000 0.910 68 A CB 0.210 19.229 19.000 0.031 0.000 0.946 68 A HN 0.192 nan 8.150 nan 0.000 0.497 69 L N -0.091 121.166 121.223 0.057 0.000 2.463 69 L HA 0.176 4.518 4.340 0.004 0.000 0.219 69 L C 0.534 177.437 176.870 0.056 0.000 1.088 69 L CA 0.636 55.514 54.840 0.063 0.000 0.849 69 L CB -1.300 40.826 42.059 0.111 0.000 1.012 69 L HN 0.414 nan 8.230 nan 0.000 0.468 70 N N 0.337 119.068 118.700 0.051 0.000 2.483 70 N HA 0.298 5.040 4.740 0.004 0.000 0.264 70 N C 1.211 176.752 175.510 0.052 0.000 1.197 70 N CA 1.314 54.395 53.050 0.051 0.000 0.927 70 N CB 0.689 39.202 38.487 0.044 0.000 1.065 70 N HN 0.324 nan 8.380 nan 0.000 0.461 71 G N 1.313 110.150 108.800 0.062 0.000 2.195 71 G HA2 -0.204 3.759 3.960 0.004 0.000 0.246 71 G HA3 -0.204 3.759 3.960 0.004 0.000 0.246 71 G C 0.212 175.167 174.900 0.091 0.000 0.984 71 G CA 0.205 45.347 45.100 0.070 0.000 0.633 71 G HN 0.953 nan 8.290 nan 0.000 0.525 72 A N -0.349 122.525 122.820 0.089 0.000 2.440 72 A HA 0.625 4.947 4.320 0.004 0.000 0.251 72 A C 0.708 178.392 177.584 0.167 0.000 1.089 72 A CA 0.886 52.991 52.037 0.114 0.000 0.779 72 A CB 0.408 19.452 19.000 0.073 0.000 1.022 72 A HN 1.239 nan 8.150 nan 0.000 0.492 73 Y N 2.874 123.219 120.300 0.075 0.000 2.153 73 Y HA 0.314 4.866 4.550 0.003 0.000 0.289 73 Y C 1.038 177.014 175.900 0.126 0.000 1.119 73 Y CA 1.650 59.805 58.100 0.091 0.000 1.116 73 Y CB -0.065 38.441 38.460 0.076 0.000 1.004 73 Y HN 0.814 nan 8.280 nan 0.000 0.501 74 A N -0.893 121.994 122.820 0.112 0.000 2.483 74 A HA 0.695 5.018 4.320 0.004 0.000 0.286 74 A C -0.970 176.616 177.584 0.003 0.000 1.207 74 A CA 0.002 52.029 52.037 -0.017 0.000 0.764 74 A CB 1.278 20.288 19.000 0.017 0.000 1.341 74 A HN 0.183 nan 8.150 nan 0.000 0.428 75 T N -1.066 113.465 114.554 -0.038 0.000 2.889 75 T HA 0.520 4.872 4.350 0.004 0.000 0.315 75 T C -2.135 172.580 174.700 0.026 0.000 1.291 75 T CA -0.242 61.859 62.100 0.002 0.000 1.028 75 T CB 1.013 69.909 68.868 0.046 0.000 1.235 75 T HN 1.104 nan 8.240 nan 0.000 0.491 76 F N 5.146 125.060 119.950 -0.060 0.000 2.311 76 F HA 0.639 5.168 4.527 0.004 0.000 0.371 76 F C -0.748 175.108 175.800 0.093 0.000 1.083 76 F CA -1.087 56.885 58.000 -0.047 0.000 1.113 76 F CB 0.112 39.063 39.000 -0.082 0.000 1.349 76 F HN 0.458 nan 8.300 nan 0.000 0.470 77 I N 6.416 126.800 120.570 -0.310 0.000 2.371 77 I HA 0.357 4.529 4.170 0.004 0.000 0.290 77 I C -0.589 175.359 176.117 -0.282 0.000 1.028 77 I CA -0.717 60.535 61.300 -0.080 0.000 1.345 77 I CB 1.427 39.469 38.000 0.071 0.000 1.407 77 I HN 0.336 nan 8.210 nan 0.000 0.501 78 V N 5.759 125.568 119.914 -0.174 0.000 2.876 78 V HA 0.222 4.344 4.120 0.004 0.000 0.312 78 V C 0.982 177.041 176.094 -0.059 0.000 1.085 78 V CA -0.091 62.110 62.300 -0.164 0.000 0.945 78 V CB 2.308 34.001 31.823 -0.217 0.000 1.017 78 V HN 0.958 nan 8.190 nan 0.000 0.428 79 T N 1.595 116.152 114.554 0.005 0.000 2.684 79 T HA -0.198 4.154 4.350 0.004 0.000 0.267 79 T C 1.108 175.799 174.700 -0.015 0.000 1.036 79 T CA 1.398 63.493 62.100 -0.009 0.000 1.148 79 T CB -0.662 68.208 68.868 0.002 0.000 0.863 79 T HN 1.223 nan 8.240 nan 0.000 0.436 80 N N 2.307 121.042 118.700 0.058 0.000 2.705 80 N HA -0.210 4.533 4.740 0.004 0.000 0.302 80 N C -0.069 175.503 175.510 0.104 0.000 1.168 80 N CA 0.174 53.301 53.050 0.128 0.000 0.760 80 N CB -0.798 37.698 38.487 0.016 0.000 0.986 80 N HN 0.847 nan 8.380 nan 0.000 0.568 81 A N 4.381 127.286 122.820 0.141 0.000 2.540 81 A HA 0.038 4.361 4.320 0.004 0.000 0.239 81 A C 0.934 178.644 177.584 0.209 0.000 1.061 81 A CA 0.650 52.822 52.037 0.224 0.000 0.758 81 A CB -0.177 18.893 19.000 0.117 0.000 0.991 81 A HN 0.964 nan 8.150 nan 0.000 0.502 82 W N 1.650 122.950 121.300 0.001 0.000 4.543 82 W HA -0.157 4.504 4.660 0.002 0.000 0.375 82 W C -0.690 175.866 176.519 0.062 0.000 1.434 82 W CA 1.033 58.410 57.345 0.054 0.000 0.818 82 W CB -1.087 28.412 29.460 0.065 0.000 2.575 82 W HN 0.919 nan 8.180 nan 0.000 1.345 83 E N -0.152 120.037 120.200 -0.018 0.000 2.246 83 E HA 0.391 4.743 4.350 0.004 0.000 0.266 83 E C 0.714 177.332 176.600 0.030 0.000 0.880 83 E CA 0.161 56.591 56.400 0.049 0.000 0.762 83 E CB 1.415 31.151 29.700 0.059 0.000 1.180 83 E HN 0.010 nan 8.360 nan 0.000 0.416 84 S N 1.742 117.460 115.700 0.029 0.000 2.522 84 S HA -0.085 4.388 4.470 0.004 0.000 0.227 84 S C 1.203 175.807 174.600 0.006 0.000 0.986 84 S CA 0.593 58.801 58.200 0.014 0.000 0.929 84 S CB -0.462 62.740 63.200 0.003 0.000 0.769 84 S HN 0.839 nan 8.310 nan 0.000 0.529 85 C N 0.758 120.065 119.300 0.011 0.000 4.473 85 C HA -0.156 4.306 4.460 0.004 0.000 0.272 85 C C 0.536 175.531 174.990 0.007 0.000 1.434 85 C CA 0.770 59.800 59.018 0.021 0.000 1.761 85 C CB -2.665 25.088 27.740 0.023 0.000 1.564 85 C HN 0.791 nan 8.230 nan 0.000 0.725 86 S N -0.944 114.751 115.700 -0.007 0.000 2.472 86 S HA 0.491 4.964 4.470 0.004 0.000 0.303 86 S C 0.319 174.904 174.600 -0.026 0.000 1.099 86 S CA 0.036 58.227 58.200 -0.015 0.000 1.077 86 S CB 1.614 64.802 63.200 -0.020 0.000 1.031 86 S HN 0.560 nan 8.310 nan 0.000 0.487 87 Q N 1.839 121.624 119.800 -0.025 0.000 2.435 87 Q HA -0.001 4.341 4.340 0.004 0.000 0.207 87 Q C 0.823 176.795 176.000 -0.045 0.000 0.956 87 Q CA 0.911 56.695 55.803 -0.032 0.000 0.917 87 Q CB 0.221 28.944 28.738 -0.024 0.000 0.997 87 Q HN 0.651 nan 8.270 nan 0.000 0.497 88 E N -0.227 119.946 120.200 -0.046 0.000 2.127 88 E HA -0.121 4.231 4.350 0.004 0.000 0.191 88 E C 1.710 178.269 176.600 -0.068 0.000 0.964 88 E CA 0.479 56.845 56.400 -0.058 0.000 0.832 88 E CB -0.011 29.660 29.700 -0.048 0.000 0.790 88 E HN 0.241 nan 8.360 nan 0.000 0.465 89 Q N 1.777 121.543 119.800 -0.056 0.000 2.050 89 Q HA -0.141 4.201 4.340 0.004 0.000 0.202 89 Q C 1.829 177.785 176.000 -0.072 0.000 0.980 89 Q CA 1.685 57.453 55.803 -0.058 0.000 0.840 89 Q CB -0.002 28.712 28.738 -0.040 0.000 0.898 89 Q HN 0.253 nan 8.270 nan 0.000 0.424 90 E N -0.885 119.275 120.200 -0.067 0.000 2.085 90 E HA -0.163 4.189 4.350 0.004 0.000 0.194 90 E C 1.994 178.532 176.600 -0.103 0.000 0.994 90 E CA 1.496 57.851 56.400 -0.074 0.000 0.801 90 E CB -0.021 29.641 29.700 -0.063 0.000 0.743 90 E HN 0.217 nan 8.360 nan 0.000 0.453 91 V N 2.209 122.056 119.914 -0.112 0.000 2.379 91 V HA -0.202 3.920 4.120 0.004 0.000 0.245 91 V C 2.079 178.039 176.094 -0.223 0.000 1.044 91 V CA 1.644 63.851 62.300 -0.155 0.000 1.036 91 V CB -0.321 31.422 31.823 -0.133 0.000 0.664 91 V HN 0.250 nan 8.190 nan 0.000 0.453 92 K N -0.146 120.141 120.400 -0.189 0.000 2.400 92 K HA 0.006 4.328 4.320 0.004 0.000 0.194 92 K C 1.747 178.227 176.600 -0.201 0.000 1.033 92 K CA 0.540 56.697 56.287 -0.217 0.000 1.021 92 K CB -0.135 32.263 32.500 -0.170 0.000 0.808 92 K HN 0.450 nan 8.250 nan 0.000 0.505 93 Q N 0.611 120.307 119.800 -0.173 0.000 2.096 93 Q HA -0.007 4.335 4.340 0.004 0.000 0.197 93 Q C 2.087 177.962 176.000 -0.208 0.000 0.964 93 Q CA 1.383 57.085 55.803 -0.169 0.000 0.838 93 Q CB -0.086 28.567 28.738 -0.142 0.000 0.906 93 Q HN 0.519 nan 8.270 nan 0.000 0.444 94 G N 0.865 109.529 108.800 -0.227 0.000 2.421 94 G HA2 -0.203 3.760 3.960 0.004 0.000 0.217 94 G HA3 -0.203 3.760 3.960 0.004 0.000 0.217 94 G C 1.344 176.014 174.900 -0.384 0.000 1.143 94 G CA 0.329 45.265 45.100 -0.272 0.000 0.784 94 G HN 0.158 nan 8.290 nan 0.000 0.541 95 K N -0.420 119.710 120.400 -0.449 0.000 2.057 95 K HA 0.076 4.399 4.320 0.004 0.000 0.206 95 K C 2.337 178.716 176.600 -0.368 0.000 1.050 95 K CA 0.433 56.327 56.287 -0.655 0.000 0.935 95 K CB -0.234 31.787 32.500 -0.799 0.000 0.715 95 K HN 0.148 nan 8.250 nan 0.000 0.439 96 L N 1.302 122.368 121.223 -0.262 0.000 2.027 96 L HA -0.131 4.211 4.340 0.004 0.000 0.206 96 L C 2.105 178.896 176.870 -0.131 0.000 1.074 96 L CA 1.535 56.279 54.840 -0.161 0.000 0.745 96 L CB -0.816 41.162 42.059 -0.135 0.000 0.898 96 L HN 0.228 nan 8.230 nan 0.000 0.433 97 L N -0.774 120.356 121.223 -0.156 0.000 2.191 97 L HA -0.171 4.172 4.340 0.004 0.000 0.212 97 L C 2.562 179.382 176.870 -0.084 0.000 1.103 97 L CA 0.965 55.752 54.840 -0.089 0.000 0.769 97 L CB -0.552 41.450 42.059 -0.095 0.000 0.908 97 L HN 0.251 nan 8.230 nan 0.000 0.438 98 A N -0.474 122.168 122.820 -0.296 0.000 1.935 98 A HA -0.132 4.191 4.320 0.004 0.000 0.214 98 A C 1.864 179.347 177.584 -0.168 0.000 1.178 98 A CA 1.204 52.935 52.037 -0.511 0.000 0.640 98 A CB -0.231 18.179 19.000 -0.983 0.000 0.825 98 A HN 0.307 nan 8.150 nan 0.000 0.447 99 D N 0.160 120.520 120.400 -0.067 0.000 2.144 99 D HA -0.098 4.545 4.640 0.004 0.000 0.200 99 D C 1.714 178.008 176.300 -0.011 0.000 0.978 99 D CA 0.754 54.742 54.000 -0.019 0.000 0.833 99 D CB -0.286 40.514 40.800 0.001 0.000 0.961 99 D HN 0.239 nan 8.370 nan 0.000 0.470 100 L N 1.303 122.522 121.223 -0.006 0.000 2.017 100 L HA -0.079 4.264 4.340 0.004 0.000 0.208 100 L C 2.440 179.338 176.870 0.047 0.000 1.073 100 L CA 1.254 56.108 54.840 0.023 0.000 0.745 100 L CB -1.384 40.697 42.059 0.036 0.000 0.894 100 L HN -0.029 nan 8.230 nan 0.000 0.432 101 A N -1.215 121.646 122.820 0.069 0.000 2.172 101 A HA -0.173 4.150 4.320 0.004 0.000 0.216 101 A C 2.472 180.099 177.584 0.072 0.000 1.154 101 A CA 1.353 53.450 52.037 0.101 0.000 0.701 101 A CB -0.472 18.643 19.000 0.192 0.000 0.789 101 A HN 0.408 nan 8.150 nan 0.000 0.465 102 R N -0.723 119.797 120.500 0.034 0.000 2.041 102 R HA 0.060 4.403 4.340 0.004 0.000 0.221 102 R C 2.362 178.669 176.300 0.012 0.000 1.196 102 R CA 0.665 56.772 56.100 0.012 0.000 0.969 102 R CB -0.404 29.880 30.300 -0.027 0.000 0.858 102 R HN 0.383 nan 8.270 nan 0.000 0.444 103 R N 0.636 121.140 120.500 0.008 0.000 2.119 103 R HA -0.143 4.200 4.340 0.004 0.000 0.246 103 R C 2.015 178.328 176.300 0.021 0.000 1.146 103 R CA 1.873 57.980 56.100 0.010 0.000 0.962 103 R CB -0.419 29.886 30.300 0.009 0.000 0.863 103 R HN 0.334 nan 8.270 nan 0.000 0.442 104 L N -0.002 121.240 121.223 0.031 0.000 2.610 104 L HA 0.104 4.447 4.340 0.004 0.000 0.232 104 L C 0.965 177.862 176.870 0.045 0.000 1.149 104 L CA 0.528 55.393 54.840 0.040 0.000 0.872 104 L CB -0.025 42.064 42.059 0.050 0.000 0.992 104 L HN 0.612 nan 8.230 nan 0.000 0.447 105 G N 1.003 109.826 108.800 0.038 0.000 2.272 105 G HA2 -0.286 3.677 3.960 0.004 0.000 0.280 105 G HA3 -0.286 3.677 3.960 0.004 0.000 0.280 105 G C -0.125 174.805 174.900 0.050 0.000 1.067 105 G CA -0.296 44.826 45.100 0.037 0.000 0.902 105 G HN 0.134 nan 8.290 nan 0.000 0.500 106 L N 0.521 121.776 121.223 0.053 0.000 2.455 106 L HA 0.264 4.606 4.340 0.004 0.000 0.272 106 L C 1.939 178.838 176.870 0.049 0.000 1.174 106 L CA 0.050 54.926 54.840 0.061 0.000 0.869 106 L CB 0.523 42.619 42.059 0.062 0.000 1.130 106 L HN 0.414 nan 8.230 nan 0.000 0.474 107 H N 3.672 122.693 119.070 -0.082 0.000 2.319 107 H HA -0.163 4.396 4.556 0.004 0.000 0.299 107 H C -0.570 174.733 175.328 -0.042 0.000 1.092 107 H CA 1.713 57.678 56.048 -0.139 0.000 1.302 107 H CB 0.435 29.952 29.762 -0.409 0.000 1.373 107 H HN 0.529 nan 8.280 nan 0.000 0.497 108 Y N -0.892 119.332 120.300 -0.127 0.000 2.558 108 Y HA 0.374 4.926 4.550 0.004 0.000 0.333 108 Y C -1.529 174.321 175.900 -0.084 0.000 1.125 108 Y CA -1.117 56.919 58.100 -0.106 0.000 1.039 108 Y CB 1.206 39.601 38.460 -0.108 0.000 1.331 108 Y HN -0.243 nan 8.280 nan 0.000 0.456 109 V N 4.719 124.273 119.914 -0.600 0.000 2.925 109 V HA 0.661 4.784 4.120 0.004 0.000 0.311 109 V C -1.222 174.414 176.094 -0.763 0.000 1.104 109 V CA -1.021 60.952 62.300 -0.546 0.000 0.954 109 V CB 2.021 33.614 31.823 -0.383 0.000 1.022 109 V HN 0.541 nan 8.190 nan 0.000 0.427 110 V N 3.722 123.345 119.914 -0.485 0.000 2.378 110 V HA 0.395 4.517 4.120 0.004 0.000 0.288 110 V C -1.173 174.739 176.094 -0.304 0.000 1.016 110 V CA -0.671 61.438 62.300 -0.319 0.000 0.840 110 V CB 1.482 33.258 31.823 -0.079 0.000 0.994 110 V HN 0.775 nan 8.190 nan 0.000 0.431 111 Y N 3.978 124.004 120.300 -0.457 0.000 2.335 111 Y HA 0.502 5.055 4.550 0.004 0.000 0.339 111 Y C 0.610 176.298 175.900 -0.353 0.000 0.987 111 Y CA -0.725 57.087 58.100 -0.480 0.000 1.140 111 Y CB 1.797 39.942 38.460 -0.525 0.000 1.173 111 Y HN 0.596 nan 8.280 nan 0.000 0.486 112 S N 5.137 120.240 115.700 -0.995 0.000 2.416 112 S HA 0.651 5.124 4.470 0.004 0.000 0.302 112 S C -0.003 173.849 174.600 -1.246 0.000 1.120 112 S CA 0.295 58.007 58.200 -0.814 0.000 1.067 112 S CB -1.089 61.807 63.200 -0.507 0.000 1.057 112 S HN 1.090 nan 8.310 nan 0.000 0.518 113 G N 3.684 111.920 108.800 -0.940 0.000 2.725 113 G HA2 0.657 4.619 3.960 0.004 0.000 0.288 113 G HA3 0.657 4.619 3.960 0.004 0.000 0.288 113 G C -1.718 172.989 174.900 -0.322 0.000 1.399 113 G CA -0.628 44.068 45.100 -0.674 0.000 0.859 113 G HN 0.550 nan 8.290 nan 0.000 0.479 114 L N 0.525 121.590 121.223 -0.263 0.000 2.301 114 L HA 0.476 4.818 4.340 0.004 0.000 0.264 114 L C 0.568 177.411 176.870 -0.046 0.000 1.016 114 L CA -1.083 53.602 54.840 -0.260 0.000 0.821 114 L CB 1.587 43.150 42.059 -0.826 0.000 1.346 114 L HN 0.844 nan 8.230 nan 0.000 0.429 115 E N 0.580 120.851 120.200 0.117 0.000 2.408 115 E HA -0.059 4.294 4.350 0.004 0.000 0.259 115 E C -0.477 176.187 176.600 0.107 0.000 1.110 115 E CA -0.253 56.242 56.400 0.158 0.000 0.929 115 E CB 0.632 30.477 29.700 0.243 0.000 0.971 115 E HN 0.589 nan 8.360 nan 0.000 0.438 116 N N 2.065 120.789 118.700 0.039 0.000 2.439 116 N HA 0.110 4.852 4.740 0.004 0.000 0.243 116 N C 0.970 176.397 175.510 -0.137 0.000 1.088 116 N CA -0.375 52.663 53.050 -0.019 0.000 0.940 116 N CB 0.206 38.699 38.487 0.010 0.000 1.180 116 N HN 0.450 nan 8.380 nan 0.000 0.505 117 I N 3.312 123.691 120.570 -0.319 0.000 2.076 117 I HA -0.320 3.852 4.170 0.004 0.000 0.237 117 I C 2.498 178.492 176.117 -0.205 0.000 1.059 117 I CA 1.145 62.136 61.300 -0.515 0.000 1.317 117 I CB -0.335 37.242 38.000 -0.705 0.000 1.037 117 I HN 0.581 nan 8.210 nan 0.000 0.398 118 K N 1.217 121.532 120.400 -0.143 0.000 2.097 118 K HA -0.333 3.990 4.320 0.004 0.000 0.214 118 K C 2.234 178.810 176.600 -0.040 0.000 1.052 118 K CA 2.267 58.510 56.287 -0.073 0.000 0.932 118 K CB -0.153 32.314 32.500 -0.055 0.000 0.716 118 K HN 0.166 nan 8.250 nan 0.000 0.455 119 K N -0.073 120.309 120.400 -0.031 0.000 2.002 119 K HA -0.135 4.188 4.320 0.004 0.000 0.209 119 K C 1.797 178.403 176.600 0.010 0.000 1.048 119 K CA 1.350 57.635 56.287 -0.005 0.000 0.930 119 K CB -0.034 32.469 32.500 0.005 0.000 0.714 119 K HN 0.046 nan 8.250 nan 0.000 0.438 120 L N 0.418 121.651 121.223 0.017 0.000 2.610 120 L HA -0.026 4.316 4.340 0.004 0.000 0.232 120 L C 1.831 178.743 176.870 0.071 0.000 1.149 120 L CA 1.421 56.297 54.840 0.060 0.000 0.872 120 L CB -0.209 41.917 42.059 0.111 0.000 0.992 120 L HN 0.226 nan 8.230 nan 0.000 0.447 121 T N -2.118 112.459 114.554 0.039 0.000 3.043 121 T HA 0.410 4.763 4.350 0.004 0.000 0.272 121 T C 1.211 175.923 174.700 0.020 0.000 0.990 121 T CA 0.627 62.753 62.100 0.043 0.000 0.897 121 T CB 0.043 68.937 68.868 0.043 0.000 1.111 121 T HN 0.272 nan 8.240 nan 0.000 0.529 122 A N 0.049 122.877 122.820 0.012 0.000 3.413 122 A HA 0.044 4.367 4.320 0.004 0.000 0.268 122 A C 1.659 179.241 177.584 -0.003 0.000 1.128 122 A CA 1.422 53.462 52.037 0.005 0.000 1.062 122 A CB -2.283 16.722 19.000 0.008 0.000 1.121 122 A HN 1.933 nan 8.150 nan 0.000 0.895 123 G N -1.918 106.876 108.800 -0.010 0.000 2.173 123 G HA2 -0.132 3.831 3.960 0.004 0.000 0.174 123 G HA3 -0.132 3.831 3.960 0.004 0.000 0.174 123 G C 0.359 175.248 174.900 -0.018 0.000 1.025 123 G CA 1.047 46.136 45.100 -0.019 0.000 0.706 123 G HN 1.254 nan 8.290 nan 0.000 0.499 124 R N -1.143 119.349 120.500 -0.013 0.000 2.189 124 R HA 0.416 4.759 4.340 0.004 0.000 0.203 124 R C 0.176 176.463 176.300 -0.020 0.000 1.012 124 R CA 0.547 56.640 56.100 -0.011 0.000 1.015 124 R CB 0.044 30.345 30.300 0.001 0.000 0.938 124 R HN 0.328 nan 8.270 nan 0.000 0.472 125 L N 0.442 121.645 121.223 -0.033 0.000 2.385 125 L HA 0.568 4.911 4.340 0.004 0.000 0.273 125 L C -0.945 175.867 176.870 -0.097 0.000 0.990 125 L CA -0.590 54.213 54.840 -0.061 0.000 0.821 125 L CB 2.079 44.104 42.059 -0.057 0.000 1.279 125 L HN -0.044 nan 8.230 nan 0.000 0.412 126 A N 2.516 125.281 122.820 -0.092 0.000 2.393 126 A HA 1.008 5.330 4.320 0.004 0.000 0.306 126 A C -1.055 176.478 177.584 -0.085 0.000 1.050 126 A CA -0.253 51.730 52.037 -0.089 0.000 0.724 126 A CB 1.832 20.798 19.000 -0.056 0.000 1.248 126 A HN 0.921 nan 8.150 nan 0.000 0.424 127 A N 0.886 123.665 122.820 -0.069 0.000 2.500 127 A HA 0.666 4.989 4.320 0.004 0.000 0.288 127 A C 0.502 178.122 177.584 0.059 0.000 1.045 127 A CA 0.218 52.248 52.037 -0.012 0.000 0.830 127 A CB 0.477 19.451 19.000 -0.044 0.000 1.337 127 A HN 2.256 nan 8.150 nan 0.000 0.400 128 A N 0.837 123.693 122.820 0.060 0.000 2.019 128 A HA -0.158 4.165 4.320 0.004 0.000 0.219 128 A C 1.701 179.334 177.584 0.081 0.000 1.164 128 A CA 2.023 54.091 52.037 0.051 0.000 0.644 128 A CB -0.686 18.331 19.000 0.029 0.000 0.805 128 A HN 1.019 nan 8.150 nan 0.000 0.449 129 H N -2.163 116.941 119.070 0.058 0.000 2.495 129 H HA -0.022 4.536 4.556 0.004 0.000 0.287 129 H C 1.195 176.527 175.328 0.007 0.000 1.033 129 H CA 1.378 57.452 56.048 0.042 0.000 1.307 129 H CB 0.045 29.847 29.762 0.067 0.000 1.401 129 H HN 0.532 nan 8.280 nan 0.000 0.555 130 F N 0.271 120.232 119.950 0.019 0.000 2.399 130 F HA 0.022 4.552 4.527 0.005 0.000 0.282 130 F C 2.245 177.996 175.800 -0.082 0.000 1.027 130 F CA 0.228 58.192 58.000 -0.060 0.000 1.333 130 F CB -0.124 38.771 39.000 -0.175 0.000 1.132 130 F HN -0.005 nan 8.300 nan 0.000 0.590 131 D N 0.197 120.655 120.400 0.097 0.000 2.133 131 D HA -0.162 4.480 4.640 0.004 0.000 0.195 131 D C 2.423 178.729 176.300 0.011 0.000 0.997 131 D CA 1.595 55.609 54.000 0.024 0.000 0.840 131 D CB -0.992 39.806 40.800 -0.002 0.000 0.947 131 D HN 0.360 nan 8.370 nan 0.000 0.452 132 G N 0.924 109.723 108.800 -0.001 0.000 2.453 132 G HA2 -0.280 3.682 3.960 0.004 0.000 0.215 132 G HA3 -0.280 3.682 3.960 0.004 0.000 0.215 132 G C 1.590 176.489 174.900 -0.001 0.000 1.201 132 G CA 0.741 45.829 45.100 -0.021 0.000 0.784 132 G HN 0.256 nan 8.290 nan 0.000 0.545 133 K N 0.238 120.639 120.400 0.001 0.000 2.152 133 K HA -0.049 4.273 4.320 0.004 0.000 0.206 133 K C 2.672 179.370 176.600 0.163 0.000 1.048 133 K CA 0.882 57.227 56.287 0.096 0.000 0.933 133 K CB -0.286 32.187 32.500 -0.045 0.000 0.721 133 K HN 0.301 nan 8.250 nan 0.000 0.447 134 G N 0.950 109.799 108.800 0.082 0.000 2.403 134 G HA2 -0.216 3.747 3.960 0.004 0.000 0.216 134 G HA3 -0.216 3.747 3.960 0.004 0.000 0.216 134 G C 1.194 176.146 174.900 0.086 0.000 1.154 134 G CA 0.307 45.462 45.100 0.092 0.000 0.784 134 G HN 0.279 nan 8.290 nan 0.000 0.538 135 E N -0.122 120.109 120.200 0.052 0.000 2.153 135 E HA -0.075 4.278 4.350 0.004 0.000 0.194 135 E C 2.672 179.296 176.600 0.040 0.000 0.988 135 E CA 0.700 57.120 56.400 0.033 0.000 0.811 135 E CB 0.034 29.729 29.700 -0.008 0.000 0.746 135 E HN 0.330 nan 8.360 nan 0.000 0.466 136 V N 1.200 121.128 119.914 0.023 0.000 2.453 136 V HA -0.215 3.907 4.120 0.004 0.000 0.247 136 V C 1.943 178.088 176.094 0.085 0.000 1.048 136 V CA 1.605 63.877 62.300 -0.048 0.000 1.049 136 V CB -0.416 31.279 31.823 -0.214 0.000 0.672 136 V HN 0.220 nan 8.190 nan 0.000 0.457 137 E N 0.098 120.407 120.200 0.182 0.000 2.038 137 E HA -0.281 4.071 4.350 0.004 0.000 0.195 137 E C 2.301 179.027 176.600 0.211 0.000 1.000 137 E CA 1.642 58.191 56.400 0.248 0.000 0.803 137 E CB -0.124 29.713 29.700 0.228 0.000 0.750 137 E HN 0.658 nan 8.360 nan 0.000 0.448 138 E N -0.089 120.202 120.200 0.151 0.000 2.107 138 E HA -0.178 4.174 4.350 0.004 0.000 0.191 138 E C 1.941 178.594 176.600 0.088 0.000 0.982 138 E CA 0.376 56.840 56.400 0.107 0.000 0.809 138 E CB -0.059 29.690 29.700 0.081 0.000 0.756 138 E HN 0.234 nan 8.360 nan 0.000 0.459 139 Y N 0.458 120.741 120.300 -0.028 0.000 2.114 139 Y HA -0.300 4.252 4.550 0.004 0.000 0.282 139 Y C 1.821 177.649 175.900 -0.120 0.000 1.165 139 Y CA 1.963 59.997 58.100 -0.110 0.000 1.148 139 Y CB -0.541 37.792 38.460 -0.210 0.000 0.972 139 Y HN 0.061 nan 8.280 nan 0.000 0.504 140 F N -0.104 119.813 119.950 -0.054 0.000 2.087 140 F HA -0.285 4.245 4.527 0.004 0.000 0.299 140 F C 2.566 178.285 175.800 -0.135 0.000 1.100 140 F CA 2.266 60.198 58.000 -0.113 0.000 1.226 140 F CB -0.532 38.414 39.000 -0.090 0.000 0.983 140 F HN -0.064 nan 8.300 nan 0.000 0.479 141 R N 0.438 120.998 120.500 0.100 0.000 2.073 141 R HA -0.086 4.256 4.340 0.004 0.000 0.229 141 R C 1.979 178.250 176.300 -0.049 0.000 1.120 141 R CA 1.284 57.405 56.100 0.035 0.000 0.967 141 R CB -0.824 29.505 30.300 0.048 0.000 0.862 141 R HN 0.164 nan 8.270 nan 0.000 0.436 142 D N 0.292 120.628 120.400 -0.106 0.000 2.116 142 D HA -0.168 4.474 4.640 0.004 0.000 0.193 142 D C 1.759 177.930 176.300 -0.215 0.000 0.998 142 D CA 1.863 55.769 54.000 -0.156 0.000 0.836 142 D CB -0.124 40.566 40.800 -0.183 0.000 0.951 142 D HN 0.409 nan 8.370 nan 0.000 0.449 143 I N -3.281 117.078 120.570 -0.352 0.000 3.059 143 I HA 0.220 4.393 4.170 0.004 0.000 0.270 143 I C 1.184 177.201 176.117 -0.166 0.000 1.238 143 I CA 0.856 61.969 61.300 -0.313 0.000 1.478 143 I CB 0.056 37.764 38.000 -0.487 0.000 1.097 143 I HN 0.023 nan 8.210 nan 0.000 0.455 144 G N 1.751 110.483 108.800 -0.113 0.000 2.207 144 G HA2 -0.158 3.804 3.960 0.004 0.000 0.216 144 G HA3 -0.158 3.804 3.960 0.004 0.000 0.216 144 G C -0.125 174.776 174.900 0.001 0.000 1.053 144 G CA -0.050 45.025 45.100 -0.041 0.000 0.764 144 G HN 0.255 nan 8.290 nan 0.000 0.495 145 V N 1.212 121.159 119.914 0.055 0.000 2.498 145 V HA 0.409 4.532 4.120 0.004 0.000 0.279 145 V C -1.448 174.715 176.094 0.114 0.000 1.048 145 V CA -1.333 61.044 62.300 0.128 0.000 0.967 145 V CB 1.453 33.463 31.823 0.311 0.000 0.988 145 V HN 0.231 nan 8.190 nan 0.000 0.473 146 P HA 0.352 nan 4.420 nan 0.000 0.269 146 P C -0.671 176.674 177.300 0.075 0.000 1.252 146 P CA -0.149 63.008 63.100 0.094 0.000 0.780 146 P CB 0.401 32.162 31.700 0.102 0.000 0.829 147 M N 1.127 120.744 119.600 0.028 0.000 2.520 147 M HA 0.640 5.123 4.480 0.004 0.000 0.280 147 M C -1.406 174.870 176.300 -0.040 0.000 1.232 147 M CA -0.177 55.033 55.300 -0.150 0.000 0.892 147 M CB 1.658 34.014 32.600 -0.406 0.000 1.728 147 M HN -0.125 nan 8.290 nan 0.000 0.475 148 T N 1.410 115.898 114.554 -0.109 0.000 2.829 148 T HA 0.651 5.003 4.350 0.004 0.000 0.280 148 T C -0.938 173.723 174.700 -0.064 0.000 0.999 148 T CA -0.646 61.454 62.100 0.000 0.000 0.983 148 T CB 1.523 70.460 68.868 0.115 0.000 0.968 148 T HN 0.732 nan 8.240 nan 0.000 0.446 149 S N 2.345 118.033 115.700 -0.019 0.000 2.442 149 S HA 0.536 5.009 4.470 0.004 0.000 0.297 149 S C 0.043 174.614 174.600 -0.049 0.000 1.131 149 S CA -0.812 57.355 58.200 -0.055 0.000 1.092 149 S CB 0.138 63.333 63.200 -0.009 0.000 0.998 149 S HN 0.638 nan 8.310 nan 0.000 0.478 150 V N 4.288 124.154 119.914 -0.080 0.000 2.432 150 V HA 0.637 4.760 4.120 0.004 0.000 0.275 150 V C -0.194 175.851 176.094 -0.083 0.000 1.043 150 V CA -0.797 61.473 62.300 -0.049 0.000 0.925 150 V CB 0.651 32.474 31.823 -0.001 0.000 0.985 150 V HN 0.847 nan 8.190 nan 0.000 0.466 151 R N 5.537 126.012 120.500 -0.041 0.000 2.233 151 R HA 0.522 4.865 4.340 0.004 0.000 0.334 151 R C -0.749 175.544 176.300 -0.012 0.000 1.037 151 R CA -0.591 55.484 56.100 -0.041 0.000 0.920 151 R CB 1.031 31.343 30.300 0.019 0.000 1.137 151 R HN 0.636 nan 8.270 nan 0.000 0.492 152 L N 5.452 126.663 121.223 -0.019 0.000 2.380 152 L HA 0.259 4.601 4.340 0.004 0.000 0.273 152 L C -1.408 175.468 176.870 0.010 0.000 1.138 152 L CA -1.340 53.515 54.840 0.024 0.000 0.832 152 L CB 0.312 42.440 42.059 0.116 0.000 1.124 152 L HN 0.370 nan 8.230 nan 0.000 0.454 153 P HA 0.032 nan 4.420 nan 0.000 0.312 153 P C -0.219 177.021 177.300 -0.101 0.000 1.307 153 P CA -0.636 62.428 63.100 -0.060 0.000 0.738 153 P CB 0.550 32.169 31.700 -0.134 0.000 1.422 154 C N -0.074 119.124 119.300 -0.170 0.000 2.637 154 C HA 0.225 4.688 4.460 0.004 0.000 0.418 154 C C 0.515 175.442 174.990 -0.105 0.000 1.319 154 C CA -0.414 58.508 59.018 -0.159 0.000 1.949 154 C CB -2.155 25.486 27.740 -0.165 0.000 2.639 154 C HN 0.284 nan 8.230 nan 0.000 0.594 155 Y N 4.758 125.012 120.300 -0.076 0.000 2.497 155 Y HA 0.118 4.671 4.550 0.006 0.000 0.334 155 Y C 1.124 176.935 175.900 -0.149 0.000 1.199 155 Y CA -0.468 57.524 58.100 -0.181 0.000 1.425 155 Y CB 0.398 38.843 38.460 -0.025 0.000 1.291 155 Y HN 0.715 nan 8.280 nan 0.000 0.562 156 F N 0.351 120.207 119.950 -0.158 0.000 2.407 156 F HA -0.117 4.412 4.527 0.003 0.000 0.299 156 F C 1.607 177.102 175.800 -0.509 0.000 1.097 156 F CA 0.282 58.000 58.000 -0.470 0.000 1.422 156 F CB -0.021 38.228 39.000 -1.251 0.000 1.067 156 F HN 0.582 nan 8.300 nan 0.000 0.539 157 E N 0.350 120.474 120.200 -0.126 0.000 2.204 157 E HA -0.142 4.211 4.350 0.004 0.000 0.194 157 E C 1.511 178.236 176.600 0.208 0.000 0.989 157 E CA 0.631 57.077 56.400 0.077 0.000 0.824 157 E CB -0.302 29.449 29.700 0.085 0.000 0.756 157 E HN 0.239 nan 8.360 nan 0.000 0.477 158 N N 0.126 119.021 118.700 0.326 0.000 2.520 158 N HA -0.083 4.659 4.740 0.004 0.000 0.185 158 N C 1.161 176.936 175.510 0.442 0.000 1.068 158 N CA 0.576 53.884 53.050 0.430 0.000 0.911 158 N CB 0.029 38.899 38.487 0.637 0.000 0.961 158 N HN 0.253 nan 8.380 nan 0.000 0.446 159 L N -0.167 121.298 121.223 0.404 0.000 2.478 159 L HA 0.051 4.393 4.340 0.004 0.000 0.223 159 L C 1.449 178.540 176.870 0.368 0.000 1.140 159 L CA 0.467 55.597 54.840 0.485 0.000 0.842 159 L CB -0.030 42.396 42.059 0.611 0.000 0.953 159 L HN 0.094 nan 8.230 nan 0.000 0.452 160 L N -2.243 119.062 121.223 0.137 0.000 2.616 160 L HA 0.138 4.481 4.340 0.004 0.000 0.229 160 L C 1.358 178.196 176.870 -0.053 0.000 1.110 160 L CA -0.072 54.719 54.840 -0.082 0.000 0.884 160 L CB 0.260 42.200 42.059 -0.200 0.000 1.115 160 L HN 0.114 nan 8.230 nan 0.000 0.481 161 S N -2.172 113.502 115.700 -0.043 0.000 3.375 161 S HA 0.175 4.647 4.470 0.004 0.000 0.178 161 S C 1.480 175.932 174.600 -0.247 0.000 0.868 161 S CA -0.470 57.593 58.200 -0.229 0.000 1.129 161 S CB -0.210 62.712 63.200 -0.463 0.000 1.035 161 S HN 0.197 nan 8.310 nan 0.000 0.840 162 H N 0.592 119.551 119.070 -0.186 0.000 2.457 162 H HA 0.035 4.593 4.556 0.004 0.000 0.297 162 H C 0.138 175.085 175.328 -0.633 0.000 1.092 162 H CA 1.158 56.908 56.048 -0.498 0.000 1.309 162 H CB -0.171 29.113 29.762 -0.797 0.000 1.382 162 H HN 0.297 nan 8.280 nan 0.000 0.535 163 F N 0.308 120.385 119.950 0.212 0.000 2.850 163 F HA 0.198 4.727 4.527 0.004 0.000 0.329 163 F C 0.248 176.158 175.800 0.184 0.000 1.182 163 F CA -0.866 57.248 58.000 0.190 0.000 1.270 163 F CB 0.129 39.245 39.000 0.192 0.000 0.979 163 F HN -0.125 nan 8.300 nan 0.000 0.506 164 L N 4.062 125.429 121.223 0.239 0.000 2.628 164 L HA 0.200 4.542 4.340 0.004 0.000 0.274 164 L C -2.161 174.849 176.870 0.234 0.000 1.209 164 L CA -1.467 53.511 54.840 0.231 0.000 0.930 164 L CB -0.109 42.021 42.059 0.118 0.000 1.183 164 L HN -0.085 nan 8.230 nan 0.000 0.492 165 P HA 0.038 nan 4.420 nan 0.000 0.265 165 P C -1.063 176.397 177.300 0.267 0.000 1.193 165 P CA 0.087 63.328 63.100 0.236 0.000 0.765 165 P CB 0.413 32.215 31.700 0.170 0.000 0.823 166 Q N 1.912 121.871 119.800 0.265 0.000 2.215 166 Q HA 0.295 4.637 4.340 0.004 0.000 0.256 166 Q C -0.151 176.003 176.000 0.258 0.000 0.972 166 Q CA -0.827 55.120 55.803 0.240 0.000 0.889 166 Q CB 1.441 30.263 28.738 0.140 0.000 1.281 166 Q HN 0.325 nan 8.270 nan 0.000 0.456 167 K N 0.894 121.379 120.400 0.142 0.000 2.412 167 K HA 0.258 4.581 4.320 0.004 0.000 0.284 167 K C -0.207 176.350 176.600 -0.072 0.000 1.046 167 K CA -0.109 56.114 56.287 -0.107 0.000 0.999 167 K CB 0.605 33.052 32.500 -0.088 0.000 0.941 167 K HN 0.579 nan 8.250 nan 0.000 0.474 168 A N 5.445 128.197 122.820 -0.113 0.000 2.445 168 A HA 0.157 4.480 4.320 0.004 0.000 0.242 168 A C -1.503 176.054 177.584 -0.045 0.000 1.075 168 A CA -1.198 50.824 52.037 -0.025 0.000 0.777 168 A CB 0.019 19.039 19.000 0.034 0.000 1.013 168 A HN 0.581 nan 8.150 nan 0.000 0.493 169 P HA -0.218 nan 4.420 nan 0.000 0.217 169 P C 0.741 178.025 177.300 -0.026 0.000 1.148 169 P CA 1.746 64.835 63.100 -0.019 0.000 0.834 169 P CB -0.030 31.664 31.700 -0.010 0.000 0.783 170 D N -1.156 119.229 120.400 -0.025 0.000 2.309 170 D HA -0.079 4.564 4.640 0.004 0.000 0.212 170 D C 1.487 177.760 176.300 -0.045 0.000 0.968 170 D CA 1.303 55.288 54.000 -0.025 0.000 0.882 170 D CB -1.356 39.439 40.800 -0.009 0.000 0.918 170 D HN 0.266 nan 8.370 nan 0.000 0.503 171 G N 0.227 108.979 108.800 -0.079 0.000 2.153 171 G HA2 -0.387 3.575 3.960 0.004 0.000 0.252 171 G HA3 -0.387 3.575 3.960 0.004 0.000 0.252 171 G C 0.890 175.709 174.900 -0.136 0.000 0.994 171 G CA 0.872 45.908 45.100 -0.107 0.000 0.698 171 G HN 0.544 nan 8.290 nan 0.000 0.521 172 K N -0.169 120.143 120.400 -0.146 0.000 2.353 172 K HA 0.312 4.634 4.320 0.004 0.000 0.206 172 K C 1.790 178.263 176.600 -0.213 0.000 1.191 172 K CA 0.695 56.907 56.287 -0.124 0.000 0.897 172 K CB 0.061 32.535 32.500 -0.044 0.000 1.283 172 K HN 0.505 nan 8.250 nan 0.000 0.477 173 S N -0.034 115.550 115.700 -0.193 0.000 2.686 173 S HA 0.390 4.862 4.470 0.004 0.000 0.270 173 S C -0.565 173.783 174.600 -0.420 0.000 1.194 173 S CA -0.682 57.403 58.200 -0.192 0.000 0.990 173 S CB 0.305 63.462 63.200 -0.072 0.000 1.029 173 S HN 0.123 nan 8.310 nan 0.000 0.560 174 Y N -1.240 119.030 120.300 -0.049 0.000 2.570 174 Y HA 0.682 5.235 4.550 0.005 0.000 0.345 174 Y C -0.793 175.139 175.900 0.053 0.000 1.014 174 Y CA -1.225 56.885 58.100 0.016 0.000 1.063 174 Y CB 1.447 39.912 38.460 0.009 0.000 1.272 174 Y HN 0.422 nan 8.280 nan 0.000 0.477 175 L N 2.904 124.277 121.223 0.250 0.000 2.341 175 L HA 0.498 4.840 4.340 0.004 0.000 0.278 175 L C -1.151 175.837 176.870 0.197 0.000 1.005 175 L CA -0.752 54.214 54.840 0.209 0.000 0.818 175 L CB 1.545 43.705 42.059 0.170 0.000 1.259 175 L HN 0.506 nan 8.230 nan 0.000 0.418 176 L N 3.554 124.882 121.223 0.174 0.000 2.313 176 L HA 0.746 5.088 4.340 0.004 0.000 0.283 176 L C -0.209 176.746 176.870 0.142 0.000 1.013 176 L CA 0.041 54.980 54.840 0.165 0.000 0.816 176 L CB 1.661 43.804 42.059 0.140 0.000 1.236 176 L HN 0.691 nan 8.230 nan 0.000 0.419 177 S N 5.719 121.524 115.700 0.175 0.000 2.498 177 S HA 0.794 5.266 4.470 0.004 0.000 0.317 177 S C -0.804 173.843 174.600 0.078 0.000 1.090 177 S CA -0.687 57.607 58.200 0.155 0.000 1.089 177 S CB 0.861 64.219 63.200 0.264 0.000 0.997 177 S HN 0.617 nan 8.310 nan 0.000 0.470 178 L N 3.671 124.796 121.223 -0.163 0.000 2.439 178 L HA 0.473 4.815 4.340 0.004 0.000 0.270 178 L C -2.630 173.899 176.870 -0.569 0.000 0.972 178 L CA -2.266 52.297 54.840 -0.463 0.000 0.836 178 L CB 3.049 44.869 42.059 -0.399 0.000 1.255 178 L HN 0.461 nan 8.230 nan 0.000 0.404 179 P HA 0.080 nan 4.420 nan 0.000 0.218 179 P C 0.475 177.512 177.300 -0.438 0.000 1.793 179 P CA 0.127 62.716 63.100 -0.852 0.000 0.941 179 P CB 0.374 31.327 31.700 -1.246 0.000 1.919 180 T N -1.530 112.912 114.554 -0.187 0.000 2.971 180 T HA 0.374 4.726 4.350 0.004 0.000 0.252 180 T C 1.258 175.966 174.700 0.014 0.000 1.022 180 T CA 0.886 63.016 62.100 0.050 0.000 0.980 180 T CB -0.317 68.617 68.868 0.110 0.000 1.044 180 T HN 0.310 nan 8.240 nan 0.000 0.501 181 G N 1.908 110.686 108.800 -0.036 0.000 2.601 181 G HA2 -0.272 3.691 3.960 0.004 0.000 0.306 181 G HA3 -0.272 3.691 3.960 0.004 0.000 0.306 181 G C 0.138 175.043 174.900 0.010 0.000 1.172 181 G CA 0.633 45.724 45.100 -0.015 0.000 0.966 181 G HN 0.525 nan 8.290 nan 0.000 0.542 182 D N 0.412 120.822 120.400 0.018 0.000 2.535 182 D HA 0.368 5.011 4.640 0.004 0.000 0.229 182 D C 0.101 176.417 176.300 0.027 0.000 1.238 182 D CA 0.174 54.189 54.000 0.025 0.000 0.824 182 D CB 1.285 42.096 40.800 0.018 0.000 1.045 182 D HN 0.299 nan 8.370 nan 0.000 0.500 183 V N 2.696 122.629 119.914 0.033 0.000 2.370 183 V HA 0.245 4.368 4.120 0.004 0.000 0.279 183 V C -2.248 173.870 176.094 0.040 0.000 1.029 183 V CA -1.768 60.549 62.300 0.028 0.000 0.870 183 V CB 1.700 33.542 31.823 0.032 0.000 0.984 183 V HN -0.134 nan 8.190 nan 0.000 0.451 184 P HA 0.116 nan 4.420 nan 0.000 0.264 184 P C -0.289 177.024 177.300 0.021 0.000 1.229 184 P CA 0.214 63.332 63.100 0.030 0.000 0.780 184 P CB 0.260 31.945 31.700 -0.024 0.000 0.808 185 M N 3.446 123.085 119.600 0.065 0.000 2.216 185 M HA 0.151 4.634 4.480 0.004 0.000 0.356 185 M C -0.116 176.178 176.300 -0.010 0.000 1.205 185 M CA -0.282 54.993 55.300 -0.041 0.000 1.122 185 M CB 0.579 33.144 32.600 -0.058 0.000 1.571 185 M HN 0.233 nan 8.290 nan 0.000 0.464 186 D N 3.214 123.512 120.400 -0.169 0.000 2.389 186 D HA 0.406 5.048 4.640 0.004 0.000 0.247 186 D C -0.133 176.101 176.300 -0.110 0.000 1.128 186 D CA 0.555 54.489 54.000 -0.110 0.000 0.884 186 D CB 1.293 42.005 40.800 -0.146 0.000 1.194 186 D HN 0.820 nan 8.370 nan 0.000 0.441 187 G N 0.585 109.383 108.800 -0.003 0.000 2.690 187 G HA2 0.659 4.621 3.960 0.004 0.000 0.293 187 G HA3 0.659 4.621 3.960 0.004 0.000 0.293 187 G C -0.898 173.711 174.900 -0.486 0.000 1.399 187 G CA -0.764 44.244 45.100 -0.154 0.000 0.890 187 G HN 0.485 nan 8.290 nan 0.000 0.485 188 M N -0.470 118.512 119.600 -1.029 0.000 2.603 188 M HA 0.734 5.217 4.480 0.004 0.000 0.275 188 M C -1.053 174.570 176.300 -1.129 0.000 1.226 188 M CA -0.851 53.807 55.300 -1.069 0.000 0.870 188 M CB 1.964 34.362 32.600 -0.336 0.000 1.716 188 M HN 0.562 nan 8.290 nan 0.000 0.482 189 S N 0.635 115.971 115.700 -0.607 0.000 2.523 189 S HA 0.300 4.773 4.470 0.004 0.000 0.275 189 S C 0.515 174.977 174.600 -0.230 0.000 1.281 189 S CA -0.559 57.458 58.200 -0.304 0.000 1.050 189 S CB 1.398 64.646 63.200 0.079 0.000 0.937 189 S HN 0.701 nan 8.310 nan 0.000 0.492 190 V N 5.173 124.887 119.914 -0.332 0.000 2.970 190 V HA -0.036 4.087 4.120 0.004 0.000 0.260 190 V C 1.977 177.958 176.094 -0.188 0.000 1.100 190 V CA 2.129 64.213 62.300 -0.361 0.000 1.122 190 V CB -0.515 30.832 31.823 -0.793 0.000 0.721 190 V HN 0.959 nan 8.190 nan 0.000 0.483 191 S N 0.279 115.924 115.700 -0.090 0.000 2.447 191 S HA -0.125 4.347 4.470 0.004 0.000 0.233 191 S C 1.386 175.982 174.600 -0.007 0.000 1.006 191 S CA 1.327 59.518 58.200 -0.016 0.000 0.957 191 S CB -0.273 62.979 63.200 0.086 0.000 0.773 191 S HN 0.715 nan 8.310 nan 0.000 0.507 192 D N 0.939 121.335 120.400 -0.006 0.000 2.348 192 D HA 0.077 4.720 4.640 0.004 0.000 0.211 192 D C 1.641 177.914 176.300 -0.046 0.000 0.998 192 D CA 0.047 54.047 54.000 0.001 0.000 0.873 192 D CB -0.210 40.614 40.800 0.040 0.000 0.925 192 D HN 0.252 nan 8.370 nan 0.000 0.524 193 L N 1.226 122.398 121.223 -0.086 0.000 2.127 193 L HA -0.034 4.309 4.340 0.004 0.000 0.211 193 L C 1.982 178.759 176.870 -0.155 0.000 1.089 193 L CA 1.712 56.483 54.840 -0.115 0.000 0.757 193 L CB -0.866 41.113 42.059 -0.133 0.000 0.899 193 L HN 0.031 nan 8.230 nan 0.000 0.434 194 G N 0.156 108.866 108.800 -0.150 0.000 2.679 194 G HA2 -0.285 3.678 3.960 0.004 0.000 0.217 194 G HA3 -0.285 3.678 3.960 0.004 0.000 0.217 194 G C -0.599 174.224 174.900 -0.128 0.000 1.267 194 G CA 1.112 46.115 45.100 -0.161 0.000 0.799 194 G HN 0.404 nan 8.290 nan 0.000 0.606 195 P HA -0.029 nan 4.420 nan 0.000 0.222 195 P C 2.084 179.354 177.300 -0.051 0.000 1.147 195 P CA 0.974 64.048 63.100 -0.043 0.000 0.790 195 P CB -0.122 31.567 31.700 -0.017 0.000 0.780 196 V N -1.135 118.736 119.914 -0.073 0.000 2.427 196 V HA -0.156 3.966 4.120 0.004 0.000 0.248 196 V C 1.868 177.899 176.094 -0.104 0.000 1.051 196 V CA 1.892 64.141 62.300 -0.085 0.000 1.048 196 V CB -0.974 30.802 31.823 -0.078 0.000 0.666 196 V HN -0.057 nan 8.190 nan 0.000 0.456 197 V N -0.036 119.803 119.914 -0.125 0.000 2.591 197 V HA -0.083 4.040 4.120 0.004 0.000 0.249 197 V C 2.465 178.512 176.094 -0.078 0.000 1.053 197 V CA 1.736 63.966 62.300 -0.117 0.000 1.068 197 V CB -0.386 31.287 31.823 -0.249 0.000 0.689 197 V HN 0.587 nan 8.190 nan 0.000 0.462 198 L N 0.726 121.905 121.223 -0.074 0.000 2.012 198 L HA -0.184 4.158 4.340 0.004 0.000 0.210 198 L C 2.526 179.437 176.870 0.067 0.000 1.073 198 L CA 2.379 57.221 54.840 0.003 0.000 0.748 198 L CB -0.619 41.456 42.059 0.027 0.000 0.891 198 L HN 0.321 nan 8.230 nan 0.000 0.431 199 S N -0.612 115.104 115.700 0.027 0.000 2.419 199 S HA -0.125 4.347 4.470 0.004 0.000 0.233 199 S C 1.809 176.447 174.600 0.063 0.000 1.016 199 S CA 1.157 59.385 58.200 0.047 0.000 0.974 199 S CB -0.396 62.798 63.200 -0.011 0.000 0.786 199 S HN 0.276 nan 8.310 nan 0.000 0.492 200 L N 1.141 122.366 121.223 0.004 0.000 2.072 200 L HA 0.059 4.402 4.340 0.004 0.000 0.205 200 L C 2.083 179.141 176.870 0.314 0.000 1.079 200 L CA 1.241 56.141 54.840 0.100 0.000 0.752 200 L CB -1.145 40.962 42.059 0.080 0.000 0.906 200 L HN 0.257 nan 8.230 nan 0.000 0.436 201 L N 0.086 121.453 121.223 0.240 0.000 2.046 201 L HA -0.196 4.146 4.340 0.004 0.000 0.208 201 L C 2.421 179.503 176.870 0.353 0.000 1.077 201 L CA 1.656 56.640 54.840 0.240 0.000 0.747 201 L CB -1.234 40.697 42.059 -0.214 0.000 0.896 201 L HN 0.447 nan 8.230 nan 0.000 0.432 202 K N -1.240 119.378 120.400 0.363 0.000 2.283 202 K HA -0.057 4.265 4.320 0.004 0.000 0.202 202 K C 0.698 177.432 176.600 0.223 0.000 1.048 202 K CA 0.843 57.338 56.287 0.347 0.000 0.948 202 K CB 0.056 32.708 32.500 0.253 0.000 0.742 202 K HN 0.230 nan 8.250 nan 0.000 0.458 203 M N 1.004 120.728 119.600 0.206 0.000 2.073 203 M HA 0.195 4.677 4.480 0.004 0.000 0.218 203 M C -2.415 173.923 176.300 0.064 0.000 0.949 203 M CA -1.544 53.837 55.300 0.136 0.000 0.722 203 M CB 2.025 34.717 32.600 0.154 0.000 1.762 203 M HN -0.186 nan 8.290 nan 0.000 0.348 204 P HA -0.102 nan 4.420 nan 0.000 0.221 204 P C 0.602 177.722 177.300 -0.300 0.000 1.150 204 P CA 1.310 64.014 63.100 -0.660 0.000 0.800 204 P CB 0.258 31.385 31.700 -0.955 0.000 0.787 205 E N 0.011 120.115 120.200 -0.160 0.000 2.160 205 E HA -0.211 4.142 4.350 0.004 0.000 0.195 205 E C 1.908 178.416 176.600 -0.154 0.000 0.991 205 E CA 1.210 57.540 56.400 -0.117 0.000 0.810 205 E CB -0.542 29.116 29.700 -0.070 0.000 0.742 205 E HN 0.164 nan 8.360 nan 0.000 0.466 206 K N -0.476 119.765 120.400 -0.266 0.000 2.167 206 K HA -0.019 4.303 4.320 0.004 0.000 0.203 206 K C 0.628 176.905 176.600 -0.539 0.000 1.052 206 K CA 0.977 56.948 56.287 -0.526 0.000 0.956 206 K CB 0.139 32.061 32.500 -0.964 0.000 0.735 206 K HN 0.239 nan 8.250 nan 0.000 0.451 207 Y N -0.391 119.924 120.300 0.024 0.000 2.500 207 Y HA 0.216 4.769 4.550 0.005 0.000 0.246 207 Y C -0.205 175.767 175.900 0.120 0.000 1.146 207 Y CA -0.954 57.193 58.100 0.078 0.000 1.230 207 Y CB 0.409 38.941 38.460 0.119 0.000 1.214 207 Y HN -0.250 nan 8.280 nan 0.000 0.526 208 V N 0.044 120.079 119.914 0.201 0.000 2.475 208 V HA 0.423 4.545 4.120 0.004 0.000 0.292 208 V C 1.107 177.285 176.094 0.140 0.000 1.003 208 V CA 0.869 63.295 62.300 0.210 0.000 1.120 208 V CB 0.002 31.893 31.823 0.114 0.000 0.937 208 V HN 0.658 nan 8.190 nan 0.000 0.476 209 G N 2.780 111.662 108.800 0.137 0.000 2.238 209 G HA2 -0.181 3.782 3.960 0.004 0.000 0.217 209 G HA3 -0.181 3.782 3.960 0.004 0.000 0.217 209 G C 0.127 175.083 174.900 0.094 0.000 0.996 209 G CA 0.100 45.255 45.100 0.092 0.000 0.632 209 G HN 0.807 nan 8.290 nan 0.000 0.503 210 Q N 0.984 120.858 119.800 0.123 0.000 2.286 210 Q HA 0.389 4.731 4.340 0.004 0.000 0.257 210 Q C -0.586 175.474 176.000 0.100 0.000 0.941 210 Q CA -0.419 55.457 55.803 0.121 0.000 0.912 210 Q CB 0.627 29.469 28.738 0.173 0.000 1.192 210 Q HN 0.258 nan 8.270 nan 0.000 0.410 211 N N 3.499 122.250 118.700 0.085 0.000 2.469 211 N HA 0.240 4.983 4.740 0.004 0.000 0.239 211 N C -0.784 174.767 175.510 0.069 0.000 1.053 211 N CA 0.025 53.118 53.050 0.071 0.000 0.937 211 N CB 0.645 39.178 38.487 0.077 0.000 1.163 211 N HN 0.445 nan 8.380 nan 0.000 0.509 212 I N 1.075 121.675 120.570 0.051 0.000 2.291 212 I HA 0.209 4.381 4.170 0.004 0.000 0.290 212 I C 1.197 177.332 176.117 0.029 0.000 1.050 212 I CA -0.712 60.613 61.300 0.042 0.000 1.245 212 I CB 0.902 38.914 38.000 0.020 0.000 1.405 212 I HN 0.289 nan 8.210 nan 0.000 0.478 213 G N 7.625 116.451 108.800 0.044 0.000 2.358 213 G HA2 0.462 4.425 3.960 0.004 0.000 0.273 213 G HA3 0.462 4.425 3.960 0.004 0.000 0.273 213 G C -0.212 174.702 174.900 0.024 0.000 1.215 213 G CA -0.470 44.656 45.100 0.044 0.000 0.910 213 G HN 0.462 nan 8.290 nan 0.000 0.467 214 L N 1.764 122.994 121.223 0.011 0.000 2.334 214 L HA 0.684 5.027 4.340 0.004 0.000 0.277 214 L C 0.550 177.413 176.870 -0.012 0.000 1.075 214 L CA -0.384 54.453 54.840 -0.004 0.000 0.804 214 L CB 1.678 43.728 42.059 -0.015 0.000 1.174 214 L HN 0.599 nan 8.230 nan 0.000 0.438 215 S N 0.052 115.746 115.700 -0.010 0.000 2.604 215 S HA 0.205 4.677 4.470 0.004 0.000 0.296 215 S C 0.026 174.645 174.600 0.032 0.000 1.097 215 S CA -0.484 57.712 58.200 -0.006 0.000 0.883 215 S CB 1.334 64.534 63.200 -0.001 0.000 1.081 215 S HN 0.666 nan 8.310 nan 0.000 0.448 216 T N 1.627 116.224 114.554 0.072 0.000 3.037 216 T HA 0.301 4.654 4.350 0.004 0.000 0.252 216 T C 0.724 175.510 174.700 0.144 0.000 1.073 216 T CA 0.816 62.992 62.100 0.127 0.000 1.091 216 T CB -0.677 68.320 68.868 0.215 0.000 0.935 216 T HN 1.294 nan 8.240 nan 0.000 0.488 217 C N 1.467 120.867 119.300 0.166 0.000 3.295 217 C HA 0.828 5.290 4.460 0.004 0.000 0.341 217 C C -1.730 173.340 174.990 0.132 0.000 1.418 217 C CA -1.775 57.343 59.018 0.167 0.000 1.240 217 C CB 1.763 29.686 27.740 0.305 0.000 1.562 217 C HN 0.545 nan 8.230 nan 0.000 0.457 218 R N 0.696 121.219 120.500 0.038 0.000 2.532 218 R HA 0.793 5.135 4.340 0.004 0.000 0.297 218 R C -1.513 174.702 176.300 -0.142 0.000 0.984 218 R CA -0.363 55.742 56.100 0.010 0.000 0.884 218 R CB 1.244 31.527 30.300 -0.029 0.000 1.182 218 R HN 0.934 nan 8.270 nan 0.000 0.442 219 H N 1.226 120.343 119.070 0.079 0.000 2.930 219 H HA 0.295 4.854 4.556 0.004 0.000 0.371 219 H C -0.383 175.062 175.328 0.196 0.000 1.169 219 H CA -0.756 55.341 56.048 0.081 0.000 1.157 219 H CB 2.874 32.591 29.762 -0.075 0.000 1.789 219 H HN 0.627 nan 8.280 nan 0.000 0.547 220 T N 0.795 115.505 114.554 0.259 0.000 2.828 220 T HA 0.153 4.505 4.350 0.004 0.000 0.290 220 T C 1.556 176.446 174.700 0.315 0.000 1.019 220 T CA 0.093 62.323 62.100 0.216 0.000 1.031 220 T CB 0.872 69.816 68.868 0.126 0.000 1.001 220 T HN 0.700 nan 8.240 nan 0.000 0.531 221 A N 0.084 123.009 122.820 0.175 0.000 2.121 221 A HA -0.059 4.263 4.320 0.004 0.000 0.218 221 A C 2.112 179.788 177.584 0.153 0.000 1.154 221 A CA 1.325 53.443 52.037 0.136 0.000 0.679 221 A CB -0.626 18.374 19.000 0.001 0.000 0.795 221 A HN 0.955 nan 8.150 nan 0.000 0.458 222 E N -0.215 120.066 120.200 0.135 0.000 2.158 222 E HA -0.132 4.220 4.350 0.004 0.000 0.191 222 E C 1.689 178.364 176.600 0.126 0.000 0.982 222 E CA 0.898 57.366 56.400 0.113 0.000 0.823 222 E CB -0.009 29.742 29.700 0.085 0.000 0.766 222 E HN 0.758 nan 8.360 nan 0.000 0.468 223 E N -0.714 119.584 120.200 0.164 0.000 2.170 223 E HA -0.120 4.232 4.350 0.004 0.000 0.191 223 E C 1.633 178.276 176.600 0.071 0.000 0.981 223 E CA 0.434 56.929 56.400 0.159 0.000 0.830 223 E CB 0.011 29.904 29.700 0.321 0.000 0.775 223 E HN 0.306 nan 8.360 nan 0.000 0.470 224 Y N 1.153 121.475 120.300 0.037 0.000 2.145 224 Y HA -0.273 4.279 4.550 0.003 0.000 0.286 224 Y C 2.451 178.345 175.900 -0.011 0.000 1.145 224 Y CA 1.438 59.530 58.100 -0.013 0.000 1.148 224 Y CB -0.388 38.082 38.460 0.016 0.000 0.981 224 Y HN 0.050 nan 8.280 nan 0.000 0.507 225 A N 0.061 122.984 122.820 0.173 0.000 1.851 225 A HA -0.242 4.081 4.320 0.004 0.000 0.216 225 A C 2.429 180.036 177.584 0.038 0.000 1.195 225 A CA 2.309 54.404 52.037 0.096 0.000 0.622 225 A CB -1.495 17.568 19.000 0.104 0.000 0.831 225 A HN 0.446 nan 8.150 nan 0.000 0.444 226 A N -0.570 122.274 122.820 0.039 0.000 1.940 226 A HA -0.043 4.279 4.320 0.004 0.000 0.219 226 A C 2.105 179.677 177.584 -0.020 0.000 1.176 226 A CA 1.560 53.604 52.037 0.010 0.000 0.631 226 A CB -0.620 18.396 19.000 0.026 0.000 0.814 226 A HN 0.499 nan 8.150 nan 0.000 0.446 227 L N -0.929 120.277 121.223 -0.028 0.000 2.376 227 L HA -0.043 4.299 4.340 0.004 0.000 0.219 227 L C 2.235 179.117 176.870 0.020 0.000 1.133 227 L CA 0.329 55.156 54.840 -0.022 0.000 0.816 227 L CB -0.350 41.644 42.059 -0.108 0.000 0.933 227 L HN 0.355 nan 8.230 nan 0.000 0.449 228 L N -0.823 120.378 121.223 -0.037 0.000 2.179 228 L HA -0.110 4.232 4.340 0.004 0.000 0.208 228 L C 2.438 179.244 176.870 -0.108 0.000 1.096 228 L CA 1.089 55.867 54.840 -0.104 0.000 0.779 228 L CB -0.408 41.564 42.059 -0.144 0.000 0.922 228 L HN 0.221 nan 8.230 nan 0.000 0.443 229 T N -1.335 113.171 114.554 -0.081 0.000 2.942 229 T HA -0.154 4.199 4.350 0.004 0.000 0.265 229 T C 1.870 176.505 174.700 -0.108 0.000 1.062 229 T CA 0.720 62.770 62.100 -0.083 0.000 1.139 229 T CB 0.024 68.853 68.868 -0.064 0.000 0.883 229 T HN 0.176 nan 8.240 nan 0.000 0.468 230 K N 0.197 120.512 120.400 -0.142 0.000 2.147 230 K HA -0.127 4.196 4.320 0.004 0.000 0.205 230 K C 1.818 178.148 176.600 -0.450 0.000 1.049 230 K CA 1.186 57.293 56.287 -0.299 0.000 0.936 230 K CB 0.052 32.329 32.500 -0.373 0.000 0.722 230 K HN 0.488 nan 8.250 nan 0.000 0.446 231 H N -2.288 116.726 119.070 -0.093 0.000 3.058 231 H HA 0.073 4.632 4.556 0.005 0.000 0.258 231 H C 1.454 176.724 175.328 -0.097 0.000 1.015 231 H CA 1.170 57.164 56.048 -0.090 0.000 1.210 231 H CB 0.953 30.661 29.762 -0.090 0.000 1.481 231 H HN 0.288 nan 8.280 nan 0.000 0.492 232 T N -0.297 114.232 114.554 -0.041 0.000 3.060 232 T HA 0.003 4.355 4.350 0.004 0.000 0.249 232 T C 1.235 175.902 174.700 -0.055 0.000 1.079 232 T CA -0.353 61.700 62.100 -0.077 0.000 1.013 232 T CB 0.104 68.857 68.868 -0.191 0.000 0.975 232 T HN 0.315 nan 8.240 nan 0.000 0.518 233 R N 1.002 121.466 120.500 -0.059 0.000 3.701 233 R HA -0.200 4.143 4.340 0.004 0.000 0.276 233 R C -0.815 175.474 176.300 -0.019 0.000 1.150 233 R CA 1.023 57.097 56.100 -0.044 0.000 0.763 233 R CB -2.723 27.557 30.300 -0.034 0.000 1.147 233 R HN 0.489 nan 8.270 nan 0.000 0.489 234 K N 0.995 121.383 120.400 -0.020 0.000 2.292 234 K HA 0.405 4.727 4.320 0.004 0.000 0.257 234 K C -0.052 176.553 176.600 0.008 0.000 0.940 234 K CA -0.945 55.363 56.287 0.035 0.000 0.811 234 K CB 2.635 35.199 32.500 0.106 0.000 1.120 234 K HN -0.097 nan 8.250 nan 0.000 0.428 235 V N 3.557 123.465 119.914 -0.011 0.000 2.409 235 V HA 0.012 4.135 4.120 0.004 0.000 0.270 235 V C 0.083 176.049 176.094 -0.213 0.000 1.019 235 V CA -0.173 62.051 62.300 -0.127 0.000 1.066 235 V CB 0.205 31.936 31.823 -0.154 0.000 1.021 235 V HN 0.383 nan 8.190 nan 0.000 0.476 236 V N 6.176 125.980 119.914 -0.184 0.000 2.357 236 V HA 0.399 4.522 4.120 0.004 0.000 0.284 236 V C 0.194 176.198 176.094 -0.151 0.000 1.018 236 V CA -0.731 61.488 62.300 -0.134 0.000 0.841 236 V CB 1.042 32.846 31.823 -0.031 0.000 0.991 236 V HN 0.828 nan 8.190 nan 0.000 0.437 237 H N 2.078 121.199 119.070 0.085 0.000 2.509 237 H HA 0.403 4.961 4.556 0.004 0.000 0.359 237 H C -0.685 174.686 175.328 0.071 0.000 1.253 237 H CA -0.582 55.505 56.048 0.064 0.000 1.373 237 H CB 1.377 31.170 29.762 0.052 0.000 1.555 237 H HN 0.561 nan 8.280 nan 0.000 0.586 238 D N -0.799 119.720 120.400 0.197 0.000 2.193 238 D HA 0.334 4.976 4.640 0.004 0.000 0.244 238 D C 0.383 176.750 176.300 0.112 0.000 1.064 238 D CA -0.567 53.510 54.000 0.129 0.000 0.845 238 D CB 1.383 42.240 40.800 0.095 0.000 1.148 238 D HN 0.547 nan 8.370 nan 0.000 0.464 239 A N 3.661 126.539 122.820 0.097 0.000 2.169 239 A HA 0.059 4.382 4.320 0.004 0.000 0.212 239 A C 0.325 177.939 177.584 0.050 0.000 1.153 239 A CA 0.206 52.290 52.037 0.080 0.000 0.756 239 A CB -0.225 18.833 19.000 0.096 0.000 0.813 239 A HN 0.528 nan 8.150 nan 0.000 0.471 240 K N -1.589 118.833 120.400 0.037 0.000 3.898 240 K HA -0.167 4.156 4.320 0.004 0.000 0.282 240 K C -0.484 176.119 176.600 0.006 0.000 1.014 240 K CA 0.892 57.188 56.287 0.016 0.000 0.848 240 K CB -1.928 30.582 32.500 0.017 0.000 1.469 240 K HN 0.585 nan 8.250 nan 0.000 0.446 241 M N 0.565 120.154 119.600 -0.017 0.000 2.537 241 M HA 0.361 4.843 4.480 0.004 0.000 0.324 241 M C 0.113 176.336 176.300 -0.128 0.000 1.187 241 M CA 0.001 55.285 55.300 -0.028 0.000 0.993 241 M CB 1.692 34.305 32.600 0.021 0.000 1.666 241 M HN 0.337 nan 8.290 nan 0.000 0.461 242 T N 0.989 115.479 114.554 -0.107 0.000 2.893 242 T HA 0.553 4.905 4.350 0.004 0.000 0.291 242 T C -2.502 172.100 174.700 -0.164 0.000 1.028 242 T CA -1.762 60.261 62.100 -0.129 0.000 0.995 242 T CB 1.348 70.190 68.868 -0.043 0.000 1.051 242 T HN 0.394 nan 8.240 nan 0.000 0.470 243 P HA -0.135 nan 4.420 nan 0.000 0.217 243 P C 1.110 178.412 177.300 0.004 0.000 1.151 243 P CA 1.188 64.215 63.100 -0.123 0.000 0.849 243 P CB 0.098 31.767 31.700 -0.051 0.000 0.787 244 E N -0.719 119.486 120.200 0.007 0.000 2.110 244 E HA -0.173 4.179 4.350 0.004 0.000 0.193 244 E C 1.710 178.355 176.600 0.075 0.000 0.988 244 E CA 1.161 57.581 56.400 0.033 0.000 0.804 244 E CB -0.839 28.872 29.700 0.019 0.000 0.745 244 E HN 0.280 nan 8.360 nan 0.000 0.458 245 D N -0.857 119.605 120.400 0.103 0.000 2.269 245 D HA -0.103 4.540 4.640 0.004 0.000 0.208 245 D C 1.200 177.668 176.300 0.279 0.000 0.963 245 D CA 0.719 54.816 54.000 0.161 0.000 0.864 245 D CB 0.041 40.940 40.800 0.166 0.000 0.936 245 D HN 0.222 nan 8.370 nan 0.000 0.505 246 Y N 1.361 121.683 120.300 0.036 0.000 2.365 246 Y HA -0.032 4.521 4.550 0.004 0.000 0.293 246 Y C 2.061 178.003 175.900 0.070 0.000 1.119 246 Y CA 0.733 58.892 58.100 0.100 0.000 1.203 246 Y CB -0.010 38.490 38.460 0.067 0.000 1.026 246 Y HN 0.159 nan 8.280 nan 0.000 0.549 247 E N -0.997 119.277 120.200 0.123 0.000 2.447 247 E HA -0.002 4.350 4.350 0.004 0.000 0.195 247 E C 1.667 178.274 176.600 0.012 0.000 1.028 247 E CA 0.230 56.624 56.400 -0.010 0.000 0.876 247 E CB -0.098 29.585 29.700 -0.027 0.000 0.885 247 E HN 0.195 nan 8.360 nan 0.000 0.500 248 K N 0.715 121.150 120.400 0.058 0.000 2.283 248 K HA 0.015 4.337 4.320 0.004 0.000 0.202 248 K C 1.835 178.475 176.600 0.066 0.000 1.048 248 K CA 0.630 56.949 56.287 0.052 0.000 0.948 248 K CB 0.025 32.560 32.500 0.058 0.000 0.742 248 K HN 0.212 nan 8.250 nan 0.000 0.458 249 L N -0.212 121.079 121.223 0.113 0.000 2.240 249 L HA -0.014 4.329 4.340 0.004 0.000 0.211 249 L C 0.904 177.884 176.870 0.184 0.000 1.106 249 L CA 0.567 55.512 54.840 0.175 0.000 0.793 249 L CB -0.243 42.001 42.059 0.309 0.000 0.927 249 L HN 0.417 nan 8.230 nan 0.000 0.446 250 G N 0.885 109.723 108.800 0.062 0.000 2.356 250 G HA2 -0.333 3.629 3.960 0.004 0.000 0.296 250 G HA3 -0.333 3.629 3.960 0.004 0.000 0.296 250 G C 0.178 175.084 174.900 0.010 0.000 1.022 250 G CA 0.662 45.743 45.100 -0.033 0.000 0.961 250 G HN 0.438 nan 8.290 nan 0.000 0.510 251 F N -0.997 118.936 119.950 -0.029 0.000 2.364 251 F HA 0.788 5.317 4.527 0.004 0.000 0.316 251 F C -1.407 174.380 175.800 -0.021 0.000 1.133 251 F CA -3.046 54.935 58.000 -0.032 0.000 1.051 251 F CB -0.212 38.757 39.000 -0.051 0.000 1.342 251 F HN 0.010 nan 8.300 nan 0.000 0.507 252 P HA 0.120 nan 4.420 nan 0.000 0.261 252 P C 0.302 177.570 177.300 -0.052 0.000 1.203 252 P CA 0.862 63.987 63.100 0.041 0.000 0.767 252 P CB 0.369 32.126 31.700 0.094 0.000 0.785 253 G N 3.203 111.912 108.800 -0.152 0.000 2.295 253 G HA2 -0.169 3.794 3.960 0.004 0.000 0.287 253 G HA3 -0.169 3.794 3.960 0.004 0.000 0.287 253 G C 0.883 175.551 174.900 -0.388 0.000 1.055 253 G CA 0.102 45.098 45.100 -0.173 0.000 0.922 253 G HN 0.729 nan 8.290 nan 0.000 0.503 254 A N -0.448 121.967 122.820 -0.675 0.000 1.943 254 A HA 0.293 4.615 4.320 0.004 0.000 0.213 254 A C 2.345 179.752 177.584 -0.296 0.000 1.181 254 A CA 1.695 53.227 52.037 -0.842 0.000 0.653 254 A CB -0.129 18.236 19.000 -1.058 0.000 0.833 254 A HN 0.541 nan 8.150 nan 0.000 0.451 255 R N 0.435 120.810 120.500 -0.208 0.000 2.066 255 R HA -0.059 4.284 4.340 0.004 0.000 0.232 255 R C 1.533 177.792 176.300 -0.068 0.000 1.131 255 R CA 1.482 57.521 56.100 -0.101 0.000 0.955 255 R CB -0.499 29.751 30.300 -0.083 0.000 0.851 255 R HN 0.362 nan 8.270 nan 0.000 0.432 256 D N 0.937 121.294 120.400 -0.072 0.000 2.116 256 D HA -0.187 4.455 4.640 0.004 0.000 0.193 256 D C 1.831 178.126 176.300 -0.008 0.000 0.998 256 D CA 0.995 54.971 54.000 -0.040 0.000 0.836 256 D CB -0.239 40.549 40.800 -0.020 0.000 0.951 256 D HN 0.080 nan 8.370 nan 0.000 0.449 257 L N 0.419 121.661 121.223 0.032 0.000 2.056 257 L HA -0.124 4.219 4.340 0.004 0.000 0.207 257 L C 2.236 179.259 176.870 0.256 0.000 1.078 257 L CA 1.321 56.266 54.840 0.175 0.000 0.749 257 L CB -0.495 41.727 42.059 0.271 0.000 0.901 257 L HN -0.019 nan 8.230 nan 0.000 0.433 258 A N 0.254 123.164 122.820 0.150 0.000 1.892 258 A HA -0.302 4.020 4.320 0.004 0.000 0.218 258 A C 1.904 179.531 177.584 0.073 0.000 1.188 258 A CA 2.376 54.475 52.037 0.103 0.000 0.631 258 A CB -0.938 18.092 19.000 0.050 0.000 0.822 258 A HN 0.630 nan 8.150 nan 0.000 0.447 259 N N -0.141 118.559 118.700 0.001 0.000 2.120 259 N HA -0.145 4.598 4.740 0.004 0.000 0.188 259 N C 1.940 177.349 175.510 -0.168 0.000 1.024 259 N CA 1.760 54.768 53.050 -0.069 0.000 0.852 259 N CB -0.331 38.099 38.487 -0.095 0.000 1.003 259 N HN 0.709 nan 8.380 nan 0.000 0.424 260 M N -1.287 118.150 119.600 -0.271 0.000 2.394 260 M HA 0.007 4.489 4.480 0.004 0.000 0.264 260 M C 0.982 176.816 176.300 -0.777 0.000 1.073 260 M CA 1.408 56.315 55.300 -0.654 0.000 1.111 260 M CB -0.471 31.699 32.600 -0.716 0.000 1.401 260 M HN 0.006 nan 8.290 nan 0.000 0.448 261 F N 1.461 121.202 119.950 -0.348 0.000 2.335 261 F HA 0.116 4.645 4.527 0.004 0.000 0.296 261 F C 2.606 178.333 175.800 -0.123 0.000 1.091 261 F CA 1.092 58.985 58.000 -0.179 0.000 1.399 261 F CB -0.158 38.797 39.000 -0.076 0.000 1.067 261 F HN 0.030 nan 8.300 nan 0.000 0.520 262 R N -1.088 119.451 120.500 0.065 0.000 2.115 262 R HA -0.165 4.177 4.340 0.004 0.000 0.230 262 R C 2.057 178.347 176.300 -0.017 0.000 1.111 262 R CA 1.255 57.371 56.100 0.026 0.000 0.976 262 R CB -0.582 29.726 30.300 0.013 0.000 0.870 262 R HN 0.262 nan 8.270 nan 0.000 0.445 263 F N 0.188 119.977 119.950 -0.268 0.000 2.293 263 F HA -0.126 4.403 4.527 0.004 0.000 0.300 263 F C 1.355 177.036 175.800 -0.198 0.000 1.086 263 F CA 1.088 58.903 58.000 -0.308 0.000 1.375 263 F CB -0.095 38.589 39.000 -0.527 0.000 1.045 263 F HN -0.013 nan 8.300 nan 0.000 0.516 264 Y N -0.573 119.595 120.300 -0.221 0.000 2.314 264 Y HA -0.074 4.478 4.550 0.004 0.000 0.293 264 Y C 2.515 178.300 175.900 -0.191 0.000 1.129 264 Y CA 0.350 58.309 58.100 -0.236 0.000 1.201 264 Y CB -0.540 37.822 38.460 -0.162 0.000 0.999 264 Y HN 0.101 nan 8.280 nan 0.000 0.541 265 A N 0.003 122.834 122.820 0.019 0.000 2.172 265 A HA -0.063 4.259 4.320 0.004 0.000 0.216 265 A C 1.767 179.310 177.584 -0.069 0.000 1.154 265 A CA 0.938 52.971 52.037 -0.006 0.000 0.701 265 A CB -0.814 18.193 19.000 0.012 0.000 0.789 265 A HN 0.517 nan 8.150 nan 0.000 0.465 266 L N -1.760 119.363 121.223 -0.167 0.000 2.592 266 L HA 0.170 4.512 4.340 0.004 0.000 0.227 266 L C 0.229 176.972 176.870 -0.211 0.000 1.127 266 L CA -0.303 54.418 54.840 -0.199 0.000 0.884 266 L CB -0.177 41.719 42.059 -0.273 0.000 1.065 266 L HN 0.320 nan 8.230 nan 0.000 0.457 267 R N 0.285 120.676 120.500 -0.183 0.000 2.992 267 R HA -0.133 4.210 4.340 0.004 0.000 0.263 267 R C -2.252 173.958 176.300 -0.150 0.000 0.902 267 R CA -0.451 55.572 56.100 -0.127 0.000 0.667 267 R CB -1.580 28.677 30.300 -0.071 0.000 1.504 267 R HN 0.213 nan 8.270 nan 0.000 0.489 268 P HA 0.035 nan 4.420 nan 0.000 0.274 268 P C -0.445 176.855 177.300 -0.000 0.000 1.256 268 P CA -0.533 62.497 63.100 -0.116 0.000 0.795 268 P CB 0.516 32.167 31.700 -0.082 0.000 1.038 269 D N 0.654 121.084 120.400 0.050 0.000 2.348 269 D HA 0.097 4.739 4.640 0.004 0.000 0.259 269 D C -0.528 175.807 176.300 0.057 0.000 1.296 269 D CA 0.051 54.081 54.000 0.051 0.000 0.931 269 D CB -0.135 40.703 40.800 0.065 0.000 1.067 269 D HN 0.036 nan 8.370 nan 0.000 0.503 270 R N 2.871 123.392 120.500 0.035 0.000 2.407 270 R HA 0.247 4.590 4.340 0.004 0.000 0.298 270 R C -1.185 175.129 176.300 0.023 0.000 1.166 270 R CA -0.633 55.485 56.100 0.030 0.000 1.006 270 R CB 0.936 31.243 30.300 0.012 0.000 1.145 270 R HN 0.326 nan 8.270 nan 0.000 0.538 271 D N 3.869 124.287 120.400 0.030 0.000 2.336 271 D HA 0.089 4.732 4.640 0.004 0.000 0.249 271 D C 1.044 177.361 176.300 0.027 0.000 1.213 271 D CA 0.058 54.076 54.000 0.030 0.000 0.870 271 D CB 0.857 41.681 40.800 0.041 0.000 1.076 271 D HN 0.510 nan 8.370 nan 0.000 0.483 272 I N 3.083 123.669 120.570 0.026 0.000 2.286 272 I HA -0.219 3.953 4.170 0.004 0.000 0.245 272 I C 2.225 178.362 176.117 0.034 0.000 1.104 272 I CA 0.533 61.851 61.300 0.031 0.000 1.397 272 I CB 0.054 38.073 38.000 0.032 0.000 1.072 272 I HN 0.397 nan 8.210 nan 0.000 0.417 273 E N 1.240 121.460 120.200 0.033 0.000 2.051 273 E HA -0.230 4.123 4.350 0.004 0.000 0.192 273 E C 2.304 178.929 176.600 0.042 0.000 0.991 273 E CA 1.180 57.602 56.400 0.036 0.000 0.799 273 E CB -0.723 28.998 29.700 0.035 0.000 0.748 273 E HN 0.492 nan 8.360 nan 0.000 0.449 274 L N 1.207 122.457 121.223 0.046 0.000 2.046 274 L HA -0.148 4.195 4.340 0.004 0.000 0.208 274 L C 2.415 179.304 176.870 0.032 0.000 1.077 274 L CA 1.665 56.538 54.840 0.054 0.000 0.747 274 L CB -0.447 41.651 42.059 0.066 0.000 0.896 274 L HN 0.152 nan 8.230 nan 0.000 0.432 275 T N 0.363 114.930 114.554 0.022 0.000 2.652 275 T HA -0.240 4.113 4.350 0.004 0.000 0.267 275 T C 1.833 176.543 174.700 0.015 0.000 1.039 275 T CA 1.517 63.622 62.100 0.009 0.000 1.153 275 T CB -0.320 68.556 68.868 0.012 0.000 0.863 275 T HN 0.253 nan 8.240 nan 0.000 0.428 276 L N 0.126 121.367 121.223 0.029 0.000 2.376 276 L HA 0.050 4.393 4.340 0.004 0.000 0.219 276 L C 2.802 179.693 176.870 0.035 0.000 1.133 276 L CA 0.803 55.663 54.840 0.035 0.000 0.816 276 L CB -0.372 41.712 42.059 0.042 0.000 0.933 276 L HN 0.141 nan 8.230 nan 0.000 0.449 277 R N -0.029 120.494 120.500 0.038 0.000 2.092 277 R HA -0.083 4.260 4.340 0.004 0.000 0.231 277 R C 2.126 178.452 176.300 0.042 0.000 1.119 277 R CA 1.147 57.277 56.100 0.049 0.000 0.970 277 R CB -0.169 30.172 30.300 0.069 0.000 0.864 277 R HN 0.337 nan 8.270 nan 0.000 0.440 278 L N -0.318 120.915 121.223 0.016 0.000 2.341 278 L HA 0.012 4.354 4.340 0.004 0.000 0.214 278 L C 0.467 177.331 176.870 -0.009 0.000 1.115 278 L CA 0.397 55.227 54.840 -0.016 0.000 0.820 278 L CB 0.038 42.046 42.059 -0.085 0.000 0.944 278 L HN 0.088 nan 8.230 nan 0.000 0.452 279 N N -0.832 117.870 118.700 0.003 0.000 2.685 279 N HA 0.199 4.941 4.740 0.004 0.000 0.252 279 N C -2.207 173.318 175.510 0.025 0.000 1.261 279 N CA -1.570 51.486 53.050 0.010 0.000 0.768 279 N CB 1.163 39.650 38.487 0.001 0.000 1.304 279 N HN -0.289 nan 8.380 nan 0.000 0.536 280 P HA -0.133 nan 4.420 nan 0.000 0.223 280 P C 0.012 177.334 177.300 0.038 0.000 1.140 280 P CA 1.374 64.494 63.100 0.033 0.000 0.783 280 P CB 0.251 31.969 31.700 0.031 0.000 0.759 281 K N -1.635 118.788 120.400 0.038 0.000 2.399 281 K HA 0.319 4.641 4.320 0.004 0.000 0.204 281 K C 0.426 177.065 176.600 0.065 0.000 1.023 281 K CA -0.358 55.957 56.287 0.046 0.000 1.127 281 K CB 0.550 33.073 32.500 0.038 0.000 0.856 281 K HN 0.003 nan 8.250 nan 0.000 0.514 282 A N 1.718 124.578 122.820 0.066 0.000 2.454 282 A HA 0.257 4.579 4.320 0.004 0.000 0.260 282 A C -0.065 177.596 177.584 0.129 0.000 1.106 282 A CA -0.286 51.806 52.037 0.090 0.000 0.780 282 A CB -0.041 18.999 19.000 0.067 0.000 1.044 282 A HN 0.256 nan 8.150 nan 0.000 0.498 283 L N 3.024 124.360 121.223 0.188 0.000 2.326 283 L HA 0.274 4.616 4.340 0.004 0.000 0.278 283 L C 0.894 177.920 176.870 0.259 0.000 1.092 283 L CA -0.571 54.396 54.840 0.212 0.000 0.810 283 L CB 0.949 43.172 42.059 0.274 0.000 1.153 283 L HN 0.751 nan 8.230 nan 0.000 0.439 284 T N 1.773 116.416 114.554 0.148 0.000 2.701 284 T HA 0.023 4.375 4.350 0.004 0.000 0.303 284 T C 1.427 175.997 174.700 -0.216 0.000 1.030 284 T CA -0.566 61.579 62.100 0.075 0.000 1.010 284 T CB 0.924 69.817 68.868 0.043 0.000 1.007 284 T HN 0.517 nan 8.240 nan 0.000 0.532 285 L N 0.099 120.985 121.223 -0.561 0.000 2.043 285 L HA -0.199 4.144 4.340 0.004 0.000 0.212 285 L C 2.250 178.834 176.870 -0.477 0.000 1.075 285 L CA 1.982 56.232 54.840 -0.982 0.000 0.752 285 L CB -0.390 41.043 42.059 -1.042 0.000 0.891 285 L HN 0.730 nan 8.230 nan 0.000 0.432 286 D N -0.715 119.505 120.400 -0.299 0.000 2.084 286 D HA -0.224 4.418 4.640 0.004 0.000 0.196 286 D C 2.239 178.408 176.300 -0.219 0.000 0.985 286 D CA 1.357 55.255 54.000 -0.169 0.000 0.826 286 D CB 0.088 40.881 40.800 -0.012 0.000 0.978 286 D HN 0.344 nan 8.370 nan 0.000 0.456 287 Q N -1.288 118.458 119.800 -0.091 0.000 2.224 287 Q HA -0.108 4.234 4.340 0.004 0.000 0.203 287 Q C 1.708 177.691 176.000 -0.027 0.000 0.970 287 Q CA 0.931 56.708 55.803 -0.043 0.000 0.865 287 Q CB -0.146 28.609 28.738 0.027 0.000 0.922 287 Q HN 0.484 nan 8.270 nan 0.000 0.445 288 W N 0.735 121.923 121.300 -0.187 0.000 2.409 288 W HA -0.044 4.618 4.660 0.002 0.000 0.299 288 W C 1.363 177.839 176.519 -0.071 0.000 1.203 288 W CA 0.887 58.188 57.345 -0.074 0.000 1.298 288 W CB 0.012 29.381 29.460 -0.151 0.000 1.127 288 W HN 0.010 nan 8.180 nan 0.000 0.528 289 L N 0.362 121.496 121.223 -0.147 0.000 2.093 289 L HA -0.188 4.154 4.340 0.004 0.000 0.208 289 L C 2.449 179.026 176.870 -0.488 0.000 1.085 289 L CA 1.771 56.411 54.840 -0.333 0.000 0.755 289 L CB -0.831 40.989 42.059 -0.397 0.000 0.904 289 L HN 0.028 nan 8.230 nan 0.000 0.435 290 E N -0.216 119.611 120.200 -0.621 0.000 2.085 290 E HA -0.273 4.080 4.350 0.004 0.000 0.194 290 E C 2.203 178.673 176.600 -0.217 0.000 0.994 290 E CA 1.405 57.644 56.400 -0.268 0.000 0.801 290 E CB 0.115 29.730 29.700 -0.142 0.000 0.743 290 E HN 0.537 nan 8.360 nan 0.000 0.453 291 Q N -1.115 118.503 119.800 -0.305 0.000 2.163 291 Q HA -0.040 4.302 4.340 0.004 0.000 0.198 291 Q C 0.675 176.299 176.000 -0.627 0.000 0.954 291 Q CA 0.729 56.273 55.803 -0.432 0.000 0.851 291 Q CB 0.308 28.764 28.738 -0.471 0.000 0.928 291 Q HN 0.433 nan 8.270 nan 0.000 0.459 292 H N 0.401 119.113 119.070 -0.596 0.000 2.502 292 H HA 0.153 4.710 4.556 0.002 0.000 0.268 292 H C 0.824 175.973 175.328 -0.299 0.000 1.177 292 H CA -0.032 55.647 56.048 -0.615 0.000 0.961 292 H CB 0.481 29.484 29.762 -1.265 0.000 1.737 292 H HN 0.280 nan 8.280 nan 0.000 0.569 293 K N -0.071 120.276 120.400 -0.087 0.000 2.116 293 K HA 0.020 4.342 4.320 0.004 0.000 0.203 293 K C 2.057 178.733 176.600 0.127 0.000 1.052 293 K CA 1.089 57.418 56.287 0.070 0.000 0.952 293 K CB -0.079 32.438 32.500 0.029 0.000 0.729 293 K HN 0.127 nan 8.250 nan 0.000 0.446 294 G N 1.506 110.321 108.800 0.024 0.000 2.509 294 G HA2 -0.213 3.749 3.960 0.004 0.000 0.218 294 G HA3 -0.213 3.749 3.960 0.004 0.000 0.218 294 G C 0.604 175.519 174.900 0.026 0.000 1.124 294 G CA 0.811 45.922 45.100 0.019 0.000 0.776 294 G HN 0.282 nan 8.290 nan 0.000 0.547 295 D N 0.154 120.560 120.400 0.011 0.000 2.178 295 D HA -0.047 4.595 4.640 0.004 0.000 0.201 295 D C 0.428 176.648 176.300 -0.133 0.000 0.980 295 D CA 0.442 54.400 54.000 -0.069 0.000 0.842 295 D CB -0.207 40.512 40.800 -0.135 0.000 0.948 295 D HN 0.330 nan 8.370 nan 0.000 0.472 296 F N 1.368 121.316 119.950 -0.003 0.000 2.566 296 F HA 0.165 4.696 4.527 0.006 0.000 0.349 296 F C 1.563 177.341 175.800 -0.037 0.000 1.245 296 F CA -0.430 57.559 58.000 -0.017 0.000 1.169 296 F CB 0.079 39.057 39.000 -0.038 0.000 1.470 296 F HN -0.174 nan 8.300 nan 0.000 0.634 297 N N 1.852 120.595 118.700 0.071 0.000 2.216 297 N HA -0.032 4.710 4.740 0.004 0.000 0.183 297 N C 0.910 176.453 175.510 0.055 0.000 1.017 297 N CA 0.757 53.835 53.050 0.047 0.000 0.861 297 N CB 0.153 38.652 38.487 0.021 0.000 0.986 297 N HN 0.396 nan 8.380 nan 0.000 0.428 298 L N 0.000 121.258 121.223 0.058 0.000 2.949 298 L HA 0.000 4.342 4.340 0.004 0.000 0.249 298 L CA 0.000 54.883 54.840 0.072 0.000 0.813 298 L CB 0.000 42.118 42.059 0.098 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502