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 3i7t_1_A DATA FIRST_RESID 4 DATA SEQUENCE SRTMVSSGSE FESAVGYSRA VRIGPLVVVA GTTGSGDDIA AQTRDALRRI DATA SEQUENCE EIALGQAGAT LADVVRTRIY VTDISRWREV GEVHAQAFGK IRPVTSMVEV DATA SEQUENCE TALIAPGLLV EIEADAYV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.594 174.600 -0.011 0.000 1.055 4 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 4 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 5 R N 2.683 123.179 120.500 -0.008 0.000 2.393 5 R HA 0.735 5.075 4.340 0.001 0.000 0.310 5 R C -0.557 175.739 176.300 -0.006 0.000 0.968 5 R CA -0.222 55.874 56.100 -0.006 0.000 0.867 5 R CB 1.177 31.476 30.300 -0.003 0.000 1.124 5 R HN 0.704 nan 8.270 nan 0.000 0.450 6 T N 1.712 116.262 114.554 -0.006 0.000 2.893 6 T HA 0.585 4.936 4.350 0.001 0.000 0.291 6 T C -0.122 174.578 174.700 -0.001 0.000 1.028 6 T CA -0.959 61.138 62.100 -0.005 0.000 0.995 6 T CB 1.685 70.549 68.868 -0.006 0.000 1.051 6 T HN 0.458 nan 8.240 nan 0.000 0.470 7 M N 1.873 121.472 119.600 -0.002 0.000 2.518 7 M HA 0.608 5.088 4.480 0.001 0.000 0.300 7 M C -1.374 174.924 176.300 -0.003 0.000 1.175 7 M CA -1.132 54.169 55.300 0.001 0.000 0.890 7 M CB 2.922 35.520 32.600 -0.003 0.000 1.710 7 M HN 0.398 nan 8.290 nan 0.000 0.453 8 V N 1.076 120.991 119.914 0.001 0.000 2.495 8 V HA 0.615 4.736 4.120 0.001 0.000 0.298 8 V C -0.397 175.686 176.094 -0.017 0.000 1.031 8 V CA -0.489 61.810 62.300 -0.002 0.000 0.871 8 V CB 1.773 33.604 31.823 0.012 0.000 0.988 8 V HN 0.931 nan 8.190 nan 0.000 0.432 9 S N 2.433 118.115 115.700 -0.030 0.000 2.566 9 S HA 0.499 4.970 4.470 0.001 0.000 0.298 9 S C 0.817 175.395 174.600 -0.037 0.000 1.083 9 S CA 0.124 58.289 58.200 -0.058 0.000 0.978 9 S CB 2.086 65.245 63.200 -0.069 0.000 1.073 9 S HN 0.959 nan 8.310 nan 0.000 0.491 10 S N 2.005 117.680 115.700 -0.042 0.000 2.524 10 S HA 0.384 4.854 4.470 0.001 0.000 0.215 10 S C 1.437 176.027 174.600 -0.015 0.000 0.986 10 S CA 0.458 58.651 58.200 -0.013 0.000 0.911 10 S CB 0.015 63.221 63.200 0.010 0.000 0.805 10 S HN 2.112 nan 8.310 nan 0.000 0.501 11 G N 1.901 110.681 108.800 -0.034 0.000 2.159 11 G HA2 -0.301 3.659 3.960 0.001 0.000 0.256 11 G HA3 -0.301 3.659 3.960 0.001 0.000 0.256 11 G C 0.220 175.113 174.900 -0.013 0.000 0.977 11 G CA 0.258 45.342 45.100 -0.026 0.000 0.652 11 G HN 1.374 nan 8.290 nan 0.000 0.531 12 S N -0.479 115.218 115.700 -0.006 0.000 2.593 12 S HA 0.505 4.975 4.470 0.001 0.000 0.269 12 S C 1.119 175.744 174.600 0.041 0.000 1.334 12 S CA 0.716 58.937 58.200 0.036 0.000 1.015 12 S CB 1.886 65.136 63.200 0.084 0.000 0.912 12 S HN 0.286 nan 8.310 nan 0.000 0.541 13 E N 0.938 121.184 120.200 0.077 0.000 2.110 13 E HA -0.066 4.285 4.350 0.001 0.000 0.193 13 E C 1.392 178.071 176.600 0.132 0.000 0.988 13 E CA 1.325 57.775 56.400 0.083 0.000 0.804 13 E CB -0.418 29.337 29.700 0.092 0.000 0.745 13 E HN 0.795 nan 8.360 nan 0.000 0.458 14 F N 1.074 121.044 119.950 0.033 0.000 2.126 14 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 14 F C 1.996 177.862 175.800 0.109 0.000 1.096 14 F CA 1.567 59.627 58.000 0.101 0.000 1.255 14 F CB 0.132 39.225 39.000 0.155 0.000 0.997 14 F HN 0.052 nan 8.300 nan 0.000 0.479 15 E N -0.780 119.365 120.200 -0.091 0.000 2.153 15 E HA -0.212 4.139 4.350 0.001 0.000 0.194 15 E C 2.311 178.753 176.600 -0.263 0.000 0.988 15 E CA 1.140 57.230 56.400 -0.518 0.000 0.811 15 E CB -0.229 29.121 29.700 -0.585 0.000 0.746 15 E HN 0.299 nan 8.360 nan 0.000 0.466 16 S N 0.179 115.802 115.700 -0.127 0.000 2.343 16 S HA -0.188 4.282 4.470 0.001 0.000 0.219 16 S C 2.085 176.647 174.600 -0.063 0.000 1.033 16 S CA 1.306 59.462 58.200 -0.073 0.000 1.014 16 S CB -0.190 62.993 63.200 -0.027 0.000 0.915 16 S HN 0.357 nan 8.310 nan 0.000 0.435 17 A N 0.171 122.959 122.820 -0.052 0.000 1.969 17 A HA 0.027 4.348 4.320 0.001 0.000 0.218 17 A C 2.129 179.656 177.584 -0.095 0.000 1.169 17 A CA 1.732 53.740 52.037 -0.048 0.000 0.635 17 A CB -0.479 18.523 19.000 0.004 0.000 0.810 17 A HN 0.481 nan 8.150 nan 0.000 0.445 18 V N -1.414 118.400 119.914 -0.167 0.000 3.431 18 V HA 0.334 4.455 4.120 0.001 0.000 0.253 18 V C 1.395 177.473 176.094 -0.027 0.000 1.184 18 V CA 0.638 62.852 62.300 -0.144 0.000 1.104 18 V CB -0.738 30.887 31.823 -0.331 0.000 0.799 18 V HN 1.123 nan 8.190 nan 0.000 0.462 19 G N 1.420 110.205 108.800 -0.025 0.000 2.473 19 G HA2 -0.241 3.720 3.960 0.001 0.000 0.289 19 G HA3 -0.241 3.720 3.960 0.001 0.000 0.289 19 G C -0.451 174.488 174.900 0.066 0.000 1.084 19 G CA 0.425 45.516 45.100 -0.015 0.000 1.215 19 G HN 1.052 nan 8.290 nan 0.000 0.527 20 Y N -1.543 118.705 120.300 -0.088 0.000 2.638 20 Y HA 0.829 5.379 4.550 0.001 0.000 0.335 20 Y C -0.161 175.723 175.900 -0.027 0.000 1.155 20 Y CA -1.037 57.029 58.100 -0.057 0.000 1.046 20 Y CB 0.711 39.129 38.460 -0.071 0.000 1.303 20 Y HN 0.333 nan 8.280 nan 0.000 0.460 21 S N 1.896 117.623 115.700 0.046 0.000 2.593 21 S HA 0.441 4.912 4.470 0.001 0.000 0.297 21 S C 0.671 175.333 174.600 0.102 0.000 1.112 21 S CA -1.034 57.144 58.200 -0.037 0.000 1.043 21 S CB 1.697 64.907 63.200 0.017 0.000 1.054 21 S HN 0.681 nan 8.310 nan 0.000 0.516 22 R N 0.803 121.324 120.500 0.035 0.000 2.075 22 R HA 0.120 4.461 4.340 0.001 0.000 0.232 22 R C 0.603 176.977 176.300 0.123 0.000 1.126 22 R CA 0.842 57.017 56.100 0.125 0.000 0.963 22 R CB -0.511 29.830 30.300 0.069 0.000 0.858 22 R HN 0.693 nan 8.270 nan 0.000 0.435 23 A N -0.062 122.805 122.820 0.078 0.000 2.549 23 A HA 0.605 4.926 4.320 0.001 0.000 0.297 23 A C -1.222 176.391 177.584 0.048 0.000 1.061 23 A CA -0.572 51.505 52.037 0.067 0.000 0.690 23 A CB 2.177 21.210 19.000 0.055 0.000 1.287 23 A HN -0.072 nan 8.150 nan 0.000 0.402 24 V N 1.422 121.363 119.914 0.044 0.000 2.709 24 V HA 0.679 4.800 4.120 0.001 0.000 0.308 24 V C -0.111 175.993 176.094 0.017 0.000 1.062 24 V CA -0.632 61.685 62.300 0.028 0.000 0.901 24 V CB 1.905 33.747 31.823 0.032 0.000 1.003 24 V HN 0.973 nan 8.190 nan 0.000 0.425 25 R N 4.066 124.568 120.500 0.005 0.000 2.480 25 R HA 0.838 5.178 4.340 0.001 0.000 0.306 25 R C -1.897 174.393 176.300 -0.017 0.000 0.958 25 R CA -0.472 55.622 56.100 -0.011 0.000 0.861 25 R CB 1.436 31.726 30.300 -0.016 0.000 1.171 25 R HN 0.687 nan 8.270 nan 0.000 0.445 26 I N 3.361 123.915 120.570 -0.026 0.000 2.619 26 I HA 0.557 4.727 4.170 0.001 0.000 0.292 26 I C 0.751 176.838 176.117 -0.050 0.000 1.100 26 I CA -0.321 60.962 61.300 -0.028 0.000 1.043 26 I CB 1.884 39.875 38.000 -0.015 0.000 1.239 26 I HN 0.909 nan 8.210 nan 0.000 0.420 27 G N 5.705 114.473 108.800 -0.053 0.000 2.614 27 G HA2 -0.220 3.741 3.960 0.001 0.000 0.303 27 G HA3 -0.220 3.741 3.960 0.001 0.000 0.303 27 G C -1.792 173.022 174.900 -0.144 0.000 1.270 27 G CA 0.375 45.426 45.100 -0.082 0.000 0.988 27 G HN 0.601 nan 8.290 nan 0.000 0.551 28 P HA 0.333 nan 4.420 nan 0.000 0.257 28 P C 0.641 177.685 177.300 -0.428 0.000 1.241 28 P CA -0.028 62.813 63.100 -0.432 0.000 0.816 28 P CB 0.233 31.434 31.700 -0.831 0.000 1.150 29 L N 1.250 122.316 121.223 -0.263 0.000 2.410 29 L HA 0.203 4.543 4.340 0.001 0.000 0.273 29 L C -0.494 176.342 176.870 -0.058 0.000 1.152 29 L CA 0.018 54.789 54.840 -0.114 0.000 0.855 29 L CB 0.594 42.633 42.059 -0.033 0.000 1.129 29 L HN -0.280 nan 8.230 nan 0.000 0.463 30 V N 6.085 125.989 119.914 -0.017 0.000 2.483 30 V HA 0.466 4.586 4.120 0.001 0.000 0.297 30 V C -0.413 175.702 176.094 0.036 0.000 1.027 30 V CA -0.724 61.582 62.300 0.010 0.000 0.855 30 V CB 1.781 33.612 31.823 0.013 0.000 0.995 30 V HN 0.644 nan 8.190 nan 0.000 0.424 31 V N 3.566 123.504 119.914 0.040 0.000 2.547 31 V HA 0.859 4.980 4.120 0.001 0.000 0.299 31 V C -0.400 175.734 176.094 0.067 0.000 1.040 31 V CA -0.618 61.714 62.300 0.054 0.000 0.913 31 V CB 1.725 33.579 31.823 0.052 0.000 0.992 31 V HN 0.481 nan 8.190 nan 0.000 0.449 32 V N 3.648 123.609 119.914 0.078 0.000 2.555 32 V HA 0.798 4.919 4.120 0.001 0.000 0.302 32 V C 0.870 177.030 176.094 0.110 0.000 1.038 32 V CA -0.163 62.195 62.300 0.096 0.000 0.887 32 V CB 1.358 33.238 31.823 0.096 0.000 0.991 32 V HN 1.407 nan 8.190 nan 0.000 0.434 33 A N 3.046 125.951 122.820 0.142 0.000 2.492 33 A HA 0.520 4.841 4.320 0.001 0.000 0.236 33 A C 1.065 178.725 177.584 0.127 0.000 1.078 33 A CA 0.473 52.596 52.037 0.144 0.000 0.773 33 A CB -0.070 19.093 19.000 0.270 0.000 1.023 33 A HN 1.412 nan 8.150 nan 0.000 0.504 34 G N 0.641 109.497 108.800 0.094 0.000 2.225 34 G HA2 0.418 4.379 3.960 0.001 0.000 0.245 34 G HA3 0.418 4.379 3.960 0.001 0.000 0.245 34 G C -0.014 174.963 174.900 0.128 0.000 1.249 34 G CA 0.527 45.701 45.100 0.122 0.000 0.919 34 G HN 0.789 nan 8.290 nan 0.000 0.486 35 T N 1.615 116.250 114.554 0.134 0.000 2.812 35 T HA 0.620 4.971 4.350 0.001 0.000 0.282 35 T C 0.593 175.352 174.700 0.099 0.000 0.990 35 T CA -0.418 61.755 62.100 0.122 0.000 0.960 35 T CB 1.651 70.591 68.868 0.120 0.000 0.948 35 T HN 0.837 nan 8.240 nan 0.000 0.438 36 T N 0.216 114.813 114.554 0.071 0.000 2.937 36 T HA 0.866 5.216 4.350 0.001 0.000 0.283 36 T C 0.264 174.990 174.700 0.043 0.000 1.012 36 T CA -0.908 61.221 62.100 0.049 0.000 0.997 36 T CB 1.781 70.656 68.868 0.011 0.000 1.136 36 T HN 0.716 nan 8.240 nan 0.000 0.551 37 G N -0.008 108.812 108.800 0.033 0.000 2.563 37 G HA2 0.563 4.523 3.960 0.001 0.000 0.302 37 G HA3 0.563 4.523 3.960 0.001 0.000 0.302 37 G C -0.658 174.251 174.900 0.016 0.000 1.301 37 G CA -0.855 44.263 45.100 0.029 0.000 0.965 37 G HN 0.803 nan 8.290 nan 0.000 0.480 38 S N -1.098 114.609 115.700 0.013 0.000 2.624 38 S HA 0.803 5.273 4.470 0.001 0.000 0.263 38 S C 0.615 175.220 174.600 0.008 0.000 1.287 38 S CA 0.634 58.838 58.200 0.007 0.000 0.990 38 S CB 1.166 64.369 63.200 0.006 0.000 0.950 38 S HN 2.068 nan 8.310 nan 0.000 0.561 39 G N 0.438 109.240 108.800 0.004 0.000 2.465 39 G HA2 -0.018 3.943 3.960 0.001 0.000 0.681 39 G HA3 -0.018 3.943 3.960 0.001 0.000 0.681 39 G C -0.333 174.568 174.900 0.003 0.000 1.340 39 G CA -0.219 44.883 45.100 0.004 0.000 0.884 39 G HN 0.633 nan 8.290 nan 0.000 0.650 40 D N -0.621 119.780 120.400 0.002 0.000 2.249 40 D HA 0.154 4.794 4.640 0.001 0.000 0.205 40 D C 0.585 176.886 176.300 0.002 0.000 0.962 40 D CA 1.572 55.572 54.000 0.001 0.000 0.860 40 D CB 0.373 41.173 40.800 -0.001 0.000 0.955 40 D HN 0.451 nan 8.370 nan 0.000 0.505 41 D N -1.447 118.955 120.400 0.003 0.000 2.531 41 D HA 0.181 4.822 4.640 0.001 0.000 0.244 41 D C 0.914 177.219 176.300 0.008 0.000 1.090 41 D CA -0.729 53.273 54.000 0.003 0.000 0.989 41 D CB 1.154 41.953 40.800 -0.001 0.000 1.433 41 D HN -0.060 nan 8.370 nan 0.000 0.492 42 I N 1.082 121.657 120.570 0.009 0.000 2.208 42 I HA -0.269 3.902 4.170 0.001 0.000 0.245 42 I C 1.919 178.048 176.117 0.019 0.000 1.097 42 I CA 1.615 62.926 61.300 0.018 0.000 1.363 42 I CB 0.022 38.034 38.000 0.020 0.000 1.051 42 I HN 0.503 nan 8.210 nan 0.000 0.413 43 A N 0.586 123.412 122.820 0.009 0.000 1.865 43 A HA -0.229 4.092 4.320 0.001 0.000 0.217 43 A C 2.483 180.075 177.584 0.015 0.000 1.191 43 A CA 1.971 54.014 52.037 0.010 0.000 0.623 43 A CB -1.065 17.934 19.000 -0.002 0.000 0.826 43 A HN 0.530 nan 8.150 nan 0.000 0.444 44 A N -0.917 121.908 122.820 0.010 0.000 1.902 44 A HA -0.223 4.097 4.320 0.001 0.000 0.217 44 A C 2.138 179.732 177.584 0.016 0.000 1.181 44 A CA 1.702 53.745 52.037 0.009 0.000 0.623 44 A CB -0.592 18.411 19.000 0.005 0.000 0.818 44 A HN 0.673 nan 8.150 nan 0.000 0.443 45 Q N -0.947 118.865 119.800 0.020 0.000 2.119 45 Q HA -0.123 4.217 4.340 0.001 0.000 0.201 45 Q C 2.184 178.208 176.000 0.041 0.000 0.972 45 Q CA 1.854 57.674 55.803 0.028 0.000 0.847 45 Q CB -0.393 28.361 28.738 0.027 0.000 0.903 45 Q HN 0.705 nan 8.270 nan 0.000 0.433 46 T N 0.819 115.401 114.554 0.047 0.000 2.708 46 T HA -0.131 4.220 4.350 0.001 0.000 0.266 46 T C 1.750 176.485 174.700 0.058 0.000 1.037 46 T CA 1.059 63.199 62.100 0.067 0.000 1.146 46 T CB -0.149 68.766 68.868 0.078 0.000 0.865 46 T HN 0.252 nan 8.240 nan 0.000 0.435 47 R N 0.780 121.302 120.500 0.036 0.000 2.091 47 R HA -0.107 4.234 4.340 0.001 0.000 0.238 47 R C 2.361 178.672 176.300 0.018 0.000 1.136 47 R CA 1.717 57.828 56.100 0.019 0.000 0.959 47 R CB -0.393 29.911 30.300 0.006 0.000 0.856 47 R HN 0.362 nan 8.270 nan 0.000 0.437 48 D N 0.141 120.554 120.400 0.022 0.000 2.144 48 D HA -0.062 4.578 4.640 0.001 0.000 0.200 48 D C 1.752 178.073 176.300 0.035 0.000 0.978 48 D CA 1.192 55.206 54.000 0.022 0.000 0.833 48 D CB 0.068 40.880 40.800 0.020 0.000 0.961 48 D HN 0.233 nan 8.370 nan 0.000 0.470 49 A N -0.052 122.798 122.820 0.049 0.000 1.933 49 A HA -0.081 4.240 4.320 0.001 0.000 0.218 49 A C 2.284 179.913 177.584 0.073 0.000 1.175 49 A CA 0.895 52.972 52.037 0.067 0.000 0.628 49 A CB -0.685 18.365 19.000 0.083 0.000 0.814 49 A HN 0.342 nan 8.150 nan 0.000 0.444 50 L N -1.356 119.906 121.223 0.065 0.000 2.156 50 L HA -0.077 4.264 4.340 0.001 0.000 0.208 50 L C 2.754 179.636 176.870 0.019 0.000 1.095 50 L CA 1.072 55.946 54.840 0.056 0.000 0.770 50 L CB -0.430 41.644 42.059 0.025 0.000 0.914 50 L HN 0.423 nan 8.230 nan 0.000 0.439 51 R N 0.692 121.198 120.500 0.010 0.000 2.081 51 R HA -0.159 4.181 4.340 0.001 0.000 0.235 51 R C 2.415 178.726 176.300 0.018 0.000 1.131 51 R CA 1.471 57.572 56.100 0.001 0.000 0.960 51 R CB -0.026 30.274 30.300 -0.000 0.000 0.856 51 R HN 0.303 nan 8.270 nan 0.000 0.436 52 R N -0.007 120.514 120.500 0.034 0.000 2.092 52 R HA -0.039 4.301 4.340 0.001 0.000 0.231 52 R C 2.375 178.709 176.300 0.057 0.000 1.119 52 R CA 1.398 57.525 56.100 0.045 0.000 0.970 52 R CB -0.308 30.025 30.300 0.055 0.000 0.864 52 R HN 0.260 nan 8.270 nan 0.000 0.440 53 I N 0.832 121.444 120.570 0.070 0.000 2.163 53 I HA -0.317 3.853 4.170 0.001 0.000 0.243 53 I C 2.587 178.744 176.117 0.067 0.000 1.085 53 I CA 1.507 62.858 61.300 0.085 0.000 1.347 53 I CB -0.309 37.761 38.000 0.116 0.000 1.044 53 I HN 0.286 nan 8.210 nan 0.000 0.408 54 E N 1.385 121.611 120.200 0.043 0.000 2.058 54 E HA -0.242 4.109 4.350 0.001 0.000 0.194 54 E C 2.304 178.917 176.600 0.023 0.000 0.997 54 E CA 1.509 57.922 56.400 0.022 0.000 0.801 54 E CB -0.053 29.640 29.700 -0.012 0.000 0.746 54 E HN 0.449 nan 8.360 nan 0.000 0.450 55 I N 0.751 121.334 120.570 0.022 0.000 2.208 55 I HA -0.287 3.884 4.170 0.001 0.000 0.245 55 I C 2.563 178.696 176.117 0.026 0.000 1.097 55 I CA 1.081 62.393 61.300 0.020 0.000 1.363 55 I CB -0.371 37.641 38.000 0.020 0.000 1.051 55 I HN 0.209 nan 8.210 nan 0.000 0.413 56 A N 0.973 123.816 122.820 0.038 0.000 1.873 56 A HA -0.135 4.185 4.320 0.001 0.000 0.215 56 A C 2.308 179.915 177.584 0.039 0.000 1.186 56 A CA 1.225 53.287 52.037 0.042 0.000 0.616 56 A CB -0.850 18.186 19.000 0.060 0.000 0.823 56 A HN 0.344 nan 8.150 nan 0.000 0.442 57 L N -0.575 120.675 121.223 0.045 0.000 2.013 57 L HA -0.214 4.126 4.340 0.001 0.000 0.212 57 L C 2.842 179.728 176.870 0.028 0.000 1.073 57 L CA 1.406 56.271 54.840 0.042 0.000 0.753 57 L CB -0.913 41.178 42.059 0.054 0.000 0.890 57 L HN 0.511 nan 8.230 nan 0.000 0.432 58 G N -1.193 107.621 108.800 0.022 0.000 2.422 58 G HA2 -0.246 3.714 3.960 0.001 0.000 0.218 58 G HA3 -0.246 3.714 3.960 0.001 0.000 0.218 58 G C 1.465 176.372 174.900 0.011 0.000 1.146 58 G CA 0.300 45.408 45.100 0.014 0.000 0.769 58 G HN 0.426 nan 8.290 nan 0.000 0.547 59 Q N -0.064 119.743 119.800 0.013 0.000 2.364 59 Q HA 0.156 4.497 4.340 0.001 0.000 0.207 59 Q C 2.257 178.261 176.000 0.008 0.000 0.970 59 Q CA 0.717 56.526 55.803 0.009 0.000 0.888 59 Q CB 0.021 28.765 28.738 0.009 0.000 0.951 59 Q HN 0.479 nan 8.270 nan 0.000 0.469 60 A N -0.187 122.639 122.820 0.011 0.000 2.460 60 A HA 0.423 4.744 4.320 0.001 0.000 0.258 60 A C 1.167 178.753 177.584 0.002 0.000 1.300 60 A CA 0.390 52.432 52.037 0.007 0.000 0.913 60 A CB -0.118 18.889 19.000 0.013 0.000 1.031 60 A HN 0.342 nan 8.150 nan 0.000 0.512 61 G N -1.577 107.225 108.800 0.004 0.000 2.198 61 G HA2 0.120 4.080 3.960 0.001 0.000 0.260 61 G HA3 0.120 4.080 3.960 0.001 0.000 0.260 61 G C 0.301 175.204 174.900 0.004 0.000 1.025 61 G CA 0.516 45.617 45.100 0.001 0.000 0.769 61 G HN 1.717 nan 8.290 nan 0.000 0.507 62 A N -1.134 121.693 122.820 0.013 0.000 2.430 62 A HA 1.057 5.377 4.320 0.001 0.000 0.300 62 A C 0.249 177.850 177.584 0.030 0.000 1.124 62 A CA 0.519 52.570 52.037 0.022 0.000 0.766 62 A CB 1.678 20.695 19.000 0.029 0.000 1.328 62 A HN 1.804 nan 8.150 nan 0.000 0.424 63 T N -1.764 112.814 114.554 0.040 0.000 2.888 63 T HA 0.535 4.885 4.350 0.001 0.000 0.288 63 T C 0.911 175.651 174.700 0.067 0.000 1.063 63 T CA -0.611 61.512 62.100 0.038 0.000 1.010 63 T CB 0.504 69.387 68.868 0.025 0.000 1.214 63 T HN 0.393 nan 8.240 nan 0.000 0.533 64 L N 0.709 121.963 121.223 0.053 0.000 2.129 64 L HA -0.043 4.297 4.340 0.001 0.000 0.212 64 L C 3.098 180.080 176.870 0.186 0.000 1.087 64 L CA 1.706 56.614 54.840 0.114 0.000 0.757 64 L CB -0.869 41.140 42.059 -0.083 0.000 0.896 64 L HN 0.946 nan 8.230 nan 0.000 0.434 65 A N -0.759 122.123 122.820 0.103 0.000 2.178 65 A HA -0.186 4.135 4.320 0.001 0.000 0.218 65 A C 1.694 179.345 177.584 0.112 0.000 1.157 65 A CA 1.575 53.676 52.037 0.106 0.000 0.689 65 A CB -0.351 18.686 19.000 0.063 0.000 0.787 65 A HN 0.387 nan 8.150 nan 0.000 0.465 66 D N -0.687 119.781 120.400 0.114 0.000 2.354 66 D HA 0.103 4.744 4.640 0.001 0.000 0.209 66 D C 0.238 176.610 176.300 0.119 0.000 1.015 66 D CA 0.187 54.255 54.000 0.113 0.000 0.867 66 D CB 0.146 41.002 40.800 0.094 0.000 0.933 66 D HN 0.154 nan 8.370 nan 0.000 0.520 67 V N 2.419 122.411 119.914 0.131 0.000 2.485 67 V HA -0.036 4.085 4.120 0.001 0.000 0.287 67 V C 1.754 177.854 176.094 0.011 0.000 1.022 67 V CA 0.098 62.447 62.300 0.082 0.000 1.067 67 V CB 1.405 33.297 31.823 0.115 0.000 0.967 67 V HN 0.041 nan 8.190 nan 0.000 0.479 68 V N 2.454 122.369 119.914 0.003 0.000 3.523 68 V HA 0.410 4.530 4.120 0.001 0.000 0.255 68 V C 0.728 176.785 176.094 -0.062 0.000 1.226 68 V CA 0.269 62.556 62.300 -0.021 0.000 1.092 68 V CB -0.086 31.741 31.823 0.006 0.000 0.817 68 V HN 0.759 nan 8.190 nan 0.000 0.458 69 R N 1.214 121.673 120.500 -0.068 0.000 2.604 69 R HA 0.582 4.922 4.340 0.001 0.000 0.281 69 R C -0.955 175.287 176.300 -0.097 0.000 1.020 69 R CA 0.344 56.394 56.100 -0.083 0.000 0.899 69 R CB 2.241 32.514 30.300 -0.046 0.000 1.205 69 R HN 0.489 nan 8.270 nan 0.000 0.450 70 T N 0.513 114.998 114.554 -0.114 0.000 2.932 70 T HA 0.592 4.943 4.350 0.001 0.000 0.289 70 T C -0.507 174.137 174.700 -0.094 0.000 1.039 70 T CA -0.965 61.094 62.100 -0.068 0.000 1.024 70 T CB 1.991 70.864 68.868 0.008 0.000 1.090 70 T HN 0.631 nan 8.240 nan 0.000 0.496 71 R N 1.146 121.582 120.500 -0.107 0.000 2.533 71 R HA 0.639 4.980 4.340 0.001 0.000 0.288 71 R C -1.665 174.443 176.300 -0.319 0.000 1.039 71 R CA -0.778 55.180 56.100 -0.236 0.000 0.909 71 R CB 1.267 31.419 30.300 -0.246 0.000 1.195 71 R HN 0.782 nan 8.270 nan 0.000 0.438 72 I N 4.957 125.299 120.570 -0.380 0.000 2.389 72 I HA 0.319 4.489 4.170 0.001 0.000 0.288 72 I C -1.099 174.796 176.117 -0.369 0.000 0.999 72 I CA -0.903 60.234 61.300 -0.270 0.000 1.129 72 I CB 1.425 39.354 38.000 -0.118 0.000 1.288 72 I HN 0.551 nan 8.210 nan 0.000 0.444 73 Y N 5.815 126.127 120.300 0.020 0.000 2.328 73 Y HA 0.568 5.119 4.550 0.002 0.000 0.337 73 Y C 0.240 176.155 175.900 0.024 0.000 1.008 73 Y CA -1.006 57.103 58.100 0.016 0.000 1.129 73 Y CB 1.481 39.948 38.460 0.011 0.000 1.185 73 Y HN 0.313 nan 8.280 nan 0.000 0.476 74 V N -0.963 119.045 119.914 0.158 0.000 2.914 74 V HA 0.550 4.671 4.120 0.001 0.000 0.314 74 V C 0.494 176.645 176.094 0.094 0.000 1.084 74 V CA -0.505 61.862 62.300 0.111 0.000 0.963 74 V CB 1.632 33.510 31.823 0.091 0.000 1.025 74 V HN 0.829 nan 8.190 nan 0.000 0.432 75 T N -2.450 112.146 114.554 0.070 0.000 3.067 75 T HA 0.135 4.486 4.350 0.001 0.000 0.257 75 T C 0.332 175.062 174.700 0.049 0.000 1.105 75 T CA 1.129 63.260 62.100 0.052 0.000 1.104 75 T CB -0.175 68.714 68.868 0.035 0.000 0.925 75 T HN 0.830 nan 8.240 nan 0.000 0.498 76 D N 0.069 120.503 120.400 0.057 0.000 2.336 76 D HA 0.278 4.919 4.640 0.001 0.000 0.248 76 D C 0.306 176.655 176.300 0.083 0.000 1.326 76 D CA -0.651 53.384 54.000 0.058 0.000 0.973 76 D CB 0.737 41.563 40.800 0.044 0.000 1.255 76 D HN 0.165 nan 8.370 nan 0.000 0.558 77 I N 2.392 123.019 120.570 0.094 0.000 3.001 77 I HA -0.168 4.002 4.170 0.001 0.000 0.268 77 I C 1.810 178.061 176.117 0.222 0.000 1.267 77 I CA 0.880 62.264 61.300 0.139 0.000 1.472 77 I CB 0.251 38.305 38.000 0.090 0.000 1.089 77 I HN 0.346 nan 8.210 nan 0.000 0.468 78 S N 0.390 116.186 115.700 0.160 0.000 2.507 78 S HA -0.094 4.377 4.470 0.001 0.000 0.235 78 S C 1.663 176.329 174.600 0.109 0.000 0.988 78 S CA 0.442 58.746 58.200 0.172 0.000 0.944 78 S CB -0.351 62.906 63.200 0.095 0.000 0.762 78 S HN 0.496 nan 8.310 nan 0.000 0.526 79 R N 0.899 121.447 120.500 0.081 0.000 2.568 79 R HA 0.174 4.515 4.340 0.001 0.000 0.288 79 R C 1.423 177.714 176.300 -0.016 0.000 1.077 79 R CA 0.085 56.177 56.100 -0.013 0.000 1.102 79 R CB -0.240 30.061 30.300 0.001 0.000 1.278 79 R HN 0.775 nan 8.270 nan 0.000 0.560 80 W N 0.621 121.920 121.300 -0.000 0.000 2.364 80 W HA -0.128 4.532 4.660 0.001 0.000 0.281 80 W C 0.865 177.383 176.519 -0.002 0.000 1.219 80 W CA 0.441 57.782 57.345 -0.007 0.000 1.220 80 W CB -0.466 28.984 29.460 -0.017 0.000 1.127 80 W HN 0.048 nan 8.180 nan 0.000 0.556 81 R N 0.832 120.832 120.500 -0.834 0.000 2.090 81 R HA -0.086 4.254 4.340 0.001 0.000 0.228 81 R C 2.313 178.436 176.300 -0.295 0.000 1.110 81 R CA 1.623 57.251 56.100 -0.787 0.000 0.973 81 R CB -0.290 29.427 30.300 -0.971 0.000 0.869 81 R HN 0.256 nan 8.270 nan 0.000 0.440 82 E N -0.083 119.994 120.200 -0.204 0.000 2.110 82 E HA -0.163 4.187 4.350 0.001 0.000 0.193 82 E C 1.948 178.534 176.600 -0.023 0.000 0.988 82 E CA 1.371 57.716 56.400 -0.093 0.000 0.804 82 E CB 0.141 29.801 29.700 -0.067 0.000 0.745 82 E HN 0.121 nan 8.360 nan 0.000 0.458 83 V N 0.456 120.377 119.914 0.012 0.000 2.323 83 V HA -0.134 3.986 4.120 0.001 0.000 0.244 83 V C 2.384 178.549 176.094 0.118 0.000 1.041 83 V CA 1.832 64.177 62.300 0.075 0.000 1.025 83 V CB -0.941 30.940 31.823 0.097 0.000 0.656 83 V HN 0.371 nan 8.190 nan 0.000 0.451 84 G N -0.370 108.508 108.800 0.130 0.000 2.469 84 G HA2 -0.285 3.675 3.960 0.001 0.000 0.219 84 G HA3 -0.285 3.675 3.960 0.001 0.000 0.219 84 G C 1.446 176.439 174.900 0.155 0.000 1.150 84 G CA 1.111 46.317 45.100 0.177 0.000 0.763 84 G HN 0.572 nan 8.290 nan 0.000 0.561 85 E N -0.282 119.961 120.200 0.071 0.000 2.085 85 E HA -0.116 4.235 4.350 0.001 0.000 0.194 85 E C 2.746 179.390 176.600 0.073 0.000 0.994 85 E CA 1.184 57.615 56.400 0.051 0.000 0.801 85 E CB -0.139 29.559 29.700 -0.002 0.000 0.743 85 E HN 0.339 nan 8.360 nan 0.000 0.453 86 V N 0.956 120.919 119.914 0.081 0.000 2.358 86 V HA -0.244 3.877 4.120 0.001 0.000 0.246 86 V C 2.363 178.526 176.094 0.115 0.000 1.047 86 V CA 1.786 64.130 62.300 0.073 0.000 1.035 86 V CB -0.616 31.247 31.823 0.066 0.000 0.658 86 V HN 0.423 nan 8.190 nan 0.000 0.452 87 H N 0.636 119.771 119.070 0.109 0.000 2.387 87 H HA -0.117 4.440 4.556 0.001 0.000 0.299 87 H C 2.234 177.691 175.328 0.216 0.000 1.090 87 H CA 1.852 58.025 56.048 0.209 0.000 1.332 87 H CB 0.143 30.026 29.762 0.201 0.000 1.386 87 H HN 0.400 nan 8.280 nan 0.000 0.516 88 A N 0.523 123.503 122.820 0.266 0.000 1.898 88 A HA -0.172 4.149 4.320 0.001 0.000 0.216 88 A C 2.407 180.036 177.584 0.076 0.000 1.181 88 A CA 1.536 53.687 52.037 0.189 0.000 0.620 88 A CB -0.514 18.580 19.000 0.156 0.000 0.819 88 A HN 0.426 nan 8.150 nan 0.000 0.442 89 Q N -0.436 119.384 119.800 0.032 0.000 2.170 89 Q HA -0.018 4.323 4.340 0.001 0.000 0.203 89 Q C 2.011 177.949 176.000 -0.103 0.000 0.976 89 Q CA 1.803 57.591 55.803 -0.024 0.000 0.858 89 Q CB -0.415 28.309 28.738 -0.023 0.000 0.907 89 Q HN 0.620 nan 8.270 nan 0.000 0.433 90 A N -1.431 121.276 122.820 -0.189 0.000 1.935 90 A HA 0.019 4.340 4.320 0.001 0.000 0.214 90 A C 0.843 178.057 177.584 -0.616 0.000 1.178 90 A CA 0.801 52.550 52.037 -0.480 0.000 0.640 90 A CB -0.023 18.560 19.000 -0.695 0.000 0.825 90 A HN 0.393 nan 8.150 nan 0.000 0.447 91 F N -0.952 118.914 119.950 -0.140 0.000 2.775 91 F HA 0.304 4.832 4.527 0.001 0.000 0.313 91 F C 1.948 177.731 175.800 -0.028 0.000 1.121 91 F CA -0.337 57.591 58.000 -0.119 0.000 1.206 91 F CB -0.004 38.845 39.000 -0.252 0.000 1.052 91 F HN 0.192 nan 8.300 nan 0.000 0.524 92 G N 0.801 109.671 108.800 0.118 0.000 2.442 92 G HA2 -0.248 3.712 3.960 0.001 0.000 0.219 92 G HA3 -0.248 3.712 3.960 0.001 0.000 0.219 92 G C 1.684 176.636 174.900 0.086 0.000 1.141 92 G CA 0.993 46.153 45.100 0.100 0.000 0.763 92 G HN 0.312 nan 8.290 nan 0.000 0.554 93 K N -0.236 120.207 120.400 0.071 0.000 2.128 93 K HA 0.250 4.571 4.320 0.001 0.000 0.202 93 K C 2.378 179.028 176.600 0.082 0.000 1.050 93 K CA 0.442 56.765 56.287 0.061 0.000 0.966 93 K CB -0.106 32.417 32.500 0.038 0.000 0.759 93 K HN 0.280 nan 8.250 nan 0.000 0.454 94 I N 0.897 121.541 120.570 0.125 0.000 2.163 94 I HA -0.175 3.995 4.170 0.001 0.000 0.240 94 I C 0.273 176.461 176.117 0.119 0.000 1.081 94 I CA 0.633 62.025 61.300 0.152 0.000 1.353 94 I CB -0.220 37.947 38.000 0.279 0.000 1.054 94 I HN 0.118 nan 8.210 nan 0.000 0.407 95 R N 0.130 120.716 120.500 0.144 0.000 3.152 95 R HA -0.117 4.224 4.340 0.001 0.000 0.252 95 R C -2.269 174.031 176.300 -0.001 0.000 0.930 95 R CA -0.222 55.926 56.100 0.079 0.000 0.642 95 R CB -1.766 28.574 30.300 0.066 0.000 1.205 95 R HN 0.340 nan 8.270 nan 0.000 0.452 96 P HA 0.090 nan 4.420 nan 0.000 0.273 96 P C 0.265 177.511 177.300 -0.091 0.000 1.250 96 P CA -0.356 62.660 63.100 -0.139 0.000 0.793 96 P CB 0.525 32.025 31.700 -0.333 0.000 1.011 97 V N -1.530 118.335 119.914 -0.083 0.000 2.924 97 V HA 0.555 4.676 4.120 0.001 0.000 0.305 97 V C -0.031 176.002 176.094 -0.101 0.000 1.073 97 V CA 0.153 62.408 62.300 -0.076 0.000 1.098 97 V CB 0.144 31.928 31.823 -0.066 0.000 1.000 97 V HN 0.801 nan 8.190 nan 0.000 0.484 98 T N 2.025 116.508 114.554 -0.118 0.000 2.804 98 T HA 0.747 5.098 4.350 0.001 0.000 0.290 98 T C -0.476 174.130 174.700 -0.156 0.000 1.099 98 T CA -0.728 61.275 62.100 -0.160 0.000 1.011 98 T CB 1.708 70.412 68.868 -0.273 0.000 1.291 98 T HN 0.927 nan 8.240 nan 0.000 0.523 99 S N 0.465 116.057 115.700 -0.180 0.000 2.564 99 S HA 0.740 5.211 4.470 0.001 0.000 0.274 99 S C -1.277 173.201 174.600 -0.204 0.000 1.124 99 S CA -0.880 57.216 58.200 -0.175 0.000 0.869 99 S CB 1.828 64.935 63.200 -0.155 0.000 1.105 99 S HN 0.828 nan 8.310 nan 0.000 0.472 100 M N 3.289 122.786 119.600 -0.173 0.000 2.213 100 M HA 0.601 5.081 4.480 0.001 0.000 0.286 100 M C -1.736 174.501 176.300 -0.105 0.000 1.008 100 M CA -0.662 54.550 55.300 -0.147 0.000 0.937 100 M CB 1.173 33.712 32.600 -0.102 0.000 1.600 100 M HN 0.662 nan 8.290 nan 0.000 0.450 101 V N 1.129 120.996 119.914 -0.079 0.000 2.962 101 V HA 0.657 4.778 4.120 0.001 0.000 0.313 101 V C -0.916 175.215 176.094 0.062 0.000 1.099 101 V CA -0.815 61.482 62.300 -0.005 0.000 0.971 101 V CB 1.961 33.798 31.823 0.023 0.000 1.028 101 V HN 0.941 nan 8.190 nan 0.000 0.430 102 E N 1.537 121.773 120.200 0.059 0.000 2.259 102 E HA 0.598 4.949 4.350 0.001 0.000 0.281 102 E C -0.493 176.157 176.600 0.083 0.000 1.027 102 E CA -0.623 55.822 56.400 0.074 0.000 0.838 102 E CB 1.777 31.509 29.700 0.053 0.000 1.066 102 E HN 0.974 nan 8.360 nan 0.000 0.401 103 V N 1.254 121.222 119.914 0.090 0.000 2.994 103 V HA 0.370 4.491 4.120 0.001 0.000 0.318 103 V C 1.179 177.291 176.094 0.030 0.000 1.085 103 V CA 0.005 62.339 62.300 0.056 0.000 0.998 103 V CB 1.187 33.032 31.823 0.037 0.000 1.063 103 V HN 0.891 nan 8.190 nan 0.000 0.447 104 T N -0.852 113.709 114.554 0.012 0.000 2.777 104 T HA 0.357 4.707 4.350 0.001 0.000 0.266 104 T C 0.726 175.428 174.700 0.002 0.000 1.040 104 T CA 1.081 63.185 62.100 0.007 0.000 1.141 104 T CB -0.187 68.682 68.868 0.001 0.000 0.868 104 T HN 1.832 nan 8.240 nan 0.000 0.444 105 A N -0.145 122.670 122.820 -0.009 0.000 2.594 105 A HA 0.722 5.042 4.320 0.001 0.000 0.295 105 A C -1.004 176.560 177.584 -0.033 0.000 1.071 105 A CA -1.069 50.959 52.037 -0.015 0.000 0.685 105 A CB 1.008 19.998 19.000 -0.017 0.000 1.285 105 A HN 0.314 nan 8.150 nan 0.000 0.405 106 L N 0.816 122.021 121.223 -0.031 0.000 2.492 106 L HA 0.486 4.827 4.340 0.001 0.000 0.263 106 L C 1.517 178.351 176.870 -0.060 0.000 1.062 106 L CA -0.710 54.099 54.840 -0.052 0.000 0.817 106 L CB 0.517 42.556 42.059 -0.035 0.000 1.441 106 L HN 0.857 nan 8.230 nan 0.000 0.493 107 I N 0.493 121.011 120.570 -0.087 0.000 2.423 107 I HA -0.111 4.059 4.170 0.001 0.000 0.254 107 I C 0.616 176.676 176.117 -0.096 0.000 1.151 107 I CA 1.027 62.264 61.300 -0.105 0.000 1.421 107 I CB -0.055 37.811 38.000 -0.224 0.000 1.079 107 I HN 0.532 nan 8.210 nan 0.000 0.431 108 A N -0.816 121.953 122.820 -0.086 0.000 2.475 108 A HA 0.675 4.995 4.320 0.001 0.000 0.301 108 A C -2.052 175.508 177.584 -0.040 0.000 1.059 108 A CA -0.977 51.022 52.037 -0.063 0.000 0.710 108 A CB 0.710 19.665 19.000 -0.076 0.000 1.288 108 A HN -0.004 nan 8.150 nan 0.000 0.408 109 P HA 0.007 nan 4.420 nan 0.000 0.223 109 P C 1.266 178.558 177.300 -0.012 0.000 1.151 109 P CA 1.628 64.718 63.100 -0.016 0.000 0.787 109 P CB 0.190 31.883 31.700 -0.012 0.000 0.788 110 G N -0.739 108.051 108.800 -0.015 0.000 2.985 110 G HA2 0.090 4.051 3.960 0.001 0.000 0.209 110 G HA3 0.090 4.051 3.960 0.001 0.000 0.209 110 G C 0.402 175.297 174.900 -0.008 0.000 1.165 110 G CA -0.133 44.961 45.100 -0.010 0.000 0.776 110 G HN 0.207 nan 8.290 nan 0.000 0.541 111 L N 1.031 122.246 121.223 -0.013 0.000 2.276 111 L HA 0.385 4.725 4.340 0.001 0.000 0.286 111 L C 0.892 177.766 176.870 0.007 0.000 1.061 111 L CA -0.399 54.437 54.840 -0.008 0.000 0.807 111 L CB 1.697 43.740 42.059 -0.026 0.000 1.177 111 L HN 0.034 nan 8.230 nan 0.000 0.429 112 L N 3.960 125.195 121.223 0.020 0.000 2.701 112 L HA 0.331 4.672 4.340 0.001 0.000 0.238 112 L C -0.004 176.897 176.870 0.052 0.000 1.106 112 L CA 0.157 55.016 54.840 0.031 0.000 0.898 112 L CB 1.115 43.191 42.059 0.027 0.000 1.188 112 L HN 0.415 nan 8.230 nan 0.000 0.508 113 V N 0.032 119.982 119.914 0.060 0.000 2.924 113 V HA 0.433 4.554 4.120 0.001 0.000 0.300 113 V C -1.897 174.258 176.094 0.102 0.000 1.227 113 V CA -0.323 62.029 62.300 0.088 0.000 0.954 113 V CB 2.667 34.538 31.823 0.080 0.000 1.055 113 V HN 0.216 nan 8.190 nan 0.000 0.429 114 E N 5.295 125.590 120.200 0.159 0.000 2.272 114 E HA 0.707 5.058 4.350 0.001 0.000 0.269 114 E C -1.681 175.049 176.600 0.216 0.000 0.877 114 E CA -0.733 55.779 56.400 0.185 0.000 0.755 114 E CB 2.119 31.937 29.700 0.197 0.000 1.192 114 E HN 0.728 nan 8.360 nan 0.000 0.422 115 I N 3.091 123.761 120.570 0.167 0.000 2.498 115 I HA 0.334 4.504 4.170 0.001 0.000 0.290 115 I C -0.275 175.923 176.117 0.136 0.000 1.032 115 I CA -0.734 60.644 61.300 0.129 0.000 1.073 115 I CB 1.996 40.077 38.000 0.134 0.000 1.251 115 I HN 0.499 nan 8.210 nan 0.000 0.426 116 E N 3.925 124.188 120.200 0.105 0.000 2.232 116 E HA 0.832 5.182 4.350 0.001 0.000 0.265 116 E C -0.791 175.850 176.600 0.069 0.000 1.001 116 E CA -0.916 55.545 56.400 0.101 0.000 0.870 116 E CB 2.369 32.133 29.700 0.107 0.000 1.175 116 E HN 0.678 nan 8.360 nan 0.000 0.407 117 A N 1.810 124.673 122.820 0.072 0.000 2.549 117 A HA 0.453 4.774 4.320 0.001 0.000 0.297 117 A C -1.619 175.995 177.584 0.051 0.000 1.061 117 A CA -0.860 51.210 52.037 0.054 0.000 0.690 117 A CB 1.432 20.483 19.000 0.086 0.000 1.287 117 A HN 0.537 nan 8.150 nan 0.000 0.402 118 D N 0.692 121.112 120.400 0.034 0.000 2.362 118 D HA 0.667 5.307 4.640 0.001 0.000 0.247 118 D C -0.330 176.005 176.300 0.057 0.000 1.050 118 D CA 0.127 54.156 54.000 0.047 0.000 0.839 118 D CB 2.220 43.044 40.800 0.041 0.000 1.283 118 D HN 0.818 nan 8.370 nan 0.000 0.477 119 A N 1.763 124.628 122.820 0.076 0.000 2.469 119 A HA 0.611 4.932 4.320 0.001 0.000 0.299 119 A C -1.865 175.801 177.584 0.137 0.000 1.098 119 A CA -0.705 51.390 52.037 0.098 0.000 0.737 119 A CB 1.755 20.804 19.000 0.082 0.000 1.312 119 A HN 0.522 nan 8.150 nan 0.000 0.414 120 Y N 1.529 121.841 120.300 0.020 0.000 2.338 120 Y HA 0.557 5.108 4.550 0.001 0.000 0.333 120 Y C -0.197 175.715 175.900 0.019 0.000 0.968 120 Y CA 0.139 58.249 58.100 0.017 0.000 1.123 120 Y CB 1.124 39.590 38.460 0.011 0.000 1.165 120 Y HN 1.208 nan 8.280 nan 0.000 0.452 121 V N 0.000 119.752 119.914 -0.271 0.000 2.409 121 V HA 0.000 4.121 4.120 0.001 0.000 0.244 121 V CA 0.000 62.217 62.300 -0.139 0.000 1.235 121 V CB 0.000 31.861 31.823 0.064 0.000 1.184 121 V HN 0.000 nan 8.190 nan 0.000 0.556