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 4mdh_1_B DATA FIRST_RESID 1 DATA SEQUENCE SEPIRVLVTG AAGQIAYSLL YSIGNGSVFG KDQPIILVLL DITPMMGVLD DATA SEQUENCE GVLMELQDCA LPLLKDVIAT DKEEIAFKDL DVAILVGSMP RRDGMERKDL DATA SEQUENCE LKANVKIFKC QGAALDKYAK KSVKVIVVGN PANTNCLTAS KSAPSIPKEN DATA SEQUENCE FSCLTRLDHN RAKAQIALKL GVTSDDVKNV IIWGNHSSTQ YPDVNHAKVK DATA SEQUENCE LQAKEVGVYE AVKDDSWLKG EFITTVQQRG AAVIKARKLS SAMSAAKAIC DATA SEQUENCE DHVRDIWFGT PEGEFVSMGI ISDGNSYGVP DDLLYSFPVT IKDKTWKIVE DATA SEQUENCE GLPINDFSRE KMDLTAKELA EEKETAFEFL SSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.620 174.600 0.034 0.000 1.055 1 S CA 0.000 58.229 58.200 0.049 0.000 1.107 1 S CB 0.000 63.225 63.200 0.041 0.000 0.593 2 E N -0.430 119.785 120.200 0.025 0.000 3.939 2 E HA 0.271 4.620 4.350 -0.002 0.000 0.383 2 E C -3.385 173.210 176.600 -0.009 0.000 1.054 2 E CA -0.758 55.647 56.400 0.009 0.000 0.820 2 E CB -0.440 29.268 29.700 0.014 0.000 1.254 2 E HN 0.076 nan 8.360 nan 0.000 0.517 3 P HA -0.054 nan 4.420 nan 0.000 0.261 3 P C -0.484 176.770 177.300 -0.077 0.000 1.140 3 P CA 0.629 63.694 63.100 -0.058 0.000 0.757 3 P CB 0.328 31.998 31.700 -0.050 0.000 0.735 4 I N 3.802 124.286 120.570 -0.144 0.000 2.433 4 I HA 0.301 4.470 4.170 -0.002 0.000 0.292 4 I C 0.899 176.868 176.117 -0.246 0.000 1.001 4 I CA -0.861 60.318 61.300 -0.202 0.000 1.119 4 I CB 1.762 39.567 38.000 -0.326 0.000 1.289 4 I HN 0.131 nan 8.210 nan 0.000 0.438 5 R N 5.238 125.623 120.500 -0.191 0.000 2.207 5 R HA 0.594 4.933 4.340 -0.002 0.000 0.334 5 R C -1.377 174.795 176.300 -0.213 0.000 1.013 5 R CA -0.469 55.526 56.100 -0.174 0.000 0.858 5 R CB 1.282 31.519 30.300 -0.106 0.000 1.094 5 R HN 0.321 nan 8.270 nan 0.000 0.457 6 V N 5.854 125.627 119.914 -0.236 0.000 2.409 6 V HA 0.329 4.448 4.120 -0.002 0.000 0.291 6 V C -0.648 175.350 176.094 -0.159 0.000 1.020 6 V CA -0.920 61.249 62.300 -0.218 0.000 0.848 6 V CB 1.613 33.271 31.823 -0.275 0.000 0.990 6 V HN 0.541 nan 8.190 nan 0.000 0.430 7 L N 6.612 127.743 121.223 -0.153 0.000 2.307 7 L HA 0.804 5.143 4.340 -0.002 0.000 0.284 7 L C -0.742 176.053 176.870 -0.125 0.000 1.023 7 L CA 0.028 54.760 54.840 -0.181 0.000 0.810 7 L CB 1.832 43.697 42.059 -0.322 0.000 1.231 7 L HN 0.409 nan 8.230 nan 0.000 0.423 8 V N 4.277 124.130 119.914 -0.100 0.000 2.350 8 V HA 0.441 4.560 4.120 -0.002 0.000 0.285 8 V C 0.556 176.617 176.094 -0.054 0.000 1.014 8 V CA -0.097 62.170 62.300 -0.055 0.000 0.831 8 V CB 1.200 33.006 31.823 -0.027 0.000 1.000 8 V HN 0.967 nan 8.190 nan 0.000 0.433 9 T N 1.137 115.669 114.554 -0.037 0.000 2.788 9 T HA 0.550 4.899 4.350 -0.002 0.000 0.280 9 T C 1.314 176.015 174.700 0.003 0.000 0.984 9 T CA 0.400 62.486 62.100 -0.024 0.000 0.972 9 T CB 1.337 70.201 68.868 -0.007 0.000 1.039 9 T HN 1.768 nan 8.240 nan 0.000 0.530 10 G N -0.034 108.767 108.800 0.002 0.000 2.186 10 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.266 10 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.266 10 G C 1.169 176.082 174.900 0.023 0.000 0.982 10 G CA 0.519 45.628 45.100 0.016 0.000 0.670 10 G HN 1.663 nan 8.290 nan 0.000 0.533 11 A N -0.501 122.328 122.820 0.016 0.000 2.266 11 A HA 0.242 4.561 4.320 -0.002 0.000 0.219 11 A C 2.496 180.109 177.584 0.049 0.000 1.178 11 A CA 2.289 54.342 52.037 0.027 0.000 0.678 11 A CB -0.397 18.608 19.000 0.007 0.000 0.789 11 A HN 1.880 nan 8.150 nan 0.000 0.486 12 A N -1.058 121.783 122.820 0.036 0.000 2.303 12 A HA 0.516 4.835 4.320 -0.002 0.000 0.217 12 A C 1.399 179.000 177.584 0.028 0.000 1.205 12 A CA 0.719 52.777 52.037 0.035 0.000 0.875 12 A CB -0.516 18.492 19.000 0.014 0.000 0.910 12 A HN 0.710 nan 8.150 nan 0.000 0.501 13 G N -0.933 107.889 108.800 0.036 0.000 2.611 13 G HA2 0.279 4.238 3.960 -0.002 0.000 0.273 13 G HA3 0.279 4.238 3.960 -0.002 0.000 0.273 13 G C 0.546 175.480 174.900 0.056 0.000 1.305 13 G CA 0.093 45.212 45.100 0.033 0.000 1.010 13 G HN 0.437 nan 8.290 nan 0.000 0.509 14 Q N -0.998 118.831 119.800 0.048 0.000 2.020 14 Q HA 0.001 4.340 4.340 -0.002 0.000 0.198 14 Q C 2.633 178.696 176.000 0.105 0.000 0.974 14 Q CA 0.965 56.810 55.803 0.070 0.000 0.829 14 Q CB -0.110 28.653 28.738 0.042 0.000 0.894 14 Q HN 0.575 nan 8.270 nan 0.000 0.433 15 I N 1.355 121.971 120.570 0.076 0.000 2.163 15 I HA -0.301 3.867 4.170 -0.002 0.000 0.243 15 I C 2.527 178.692 176.117 0.080 0.000 1.085 15 I CA 1.144 62.485 61.300 0.069 0.000 1.347 15 I CB -0.735 37.292 38.000 0.044 0.000 1.044 15 I HN 0.194 nan 8.210 nan 0.000 0.408 16 A N 0.349 123.219 122.820 0.083 0.000 1.908 16 A HA -0.301 4.018 4.320 -0.002 0.000 0.218 16 A C 2.300 179.950 177.584 0.110 0.000 1.181 16 A CA 1.660 53.745 52.037 0.079 0.000 0.627 16 A CB -1.186 17.858 19.000 0.073 0.000 0.818 16 A HN 0.521 nan 8.150 nan 0.000 0.445 17 Y N 0.941 121.253 120.300 0.020 0.000 2.315 17 Y HA -0.158 4.390 4.550 -0.002 0.000 0.288 17 Y C 2.493 178.418 175.900 0.041 0.000 1.154 17 Y CA 1.645 59.761 58.100 0.026 0.000 1.229 17 Y CB -0.031 38.439 38.460 0.016 0.000 0.980 17 Y HN 0.312 nan 8.280 nan 0.000 0.540 18 S N -0.872 114.871 115.700 0.072 0.000 2.486 18 S HA 0.004 4.473 4.470 -0.002 0.000 0.220 18 S C 1.616 176.230 174.600 0.024 0.000 1.011 18 S CA 0.563 58.780 58.200 0.029 0.000 0.921 18 S CB -0.064 63.179 63.200 0.070 0.000 0.785 18 S HN 0.405 nan 8.310 nan 0.000 0.517 19 L N 1.715 122.949 121.223 0.018 0.000 2.127 19 L HA 0.286 4.625 4.340 -0.002 0.000 0.203 19 L C 1.758 178.619 176.870 -0.015 0.000 1.080 19 L CA 1.402 56.243 54.840 0.002 0.000 0.768 19 L CB -0.713 41.348 42.059 0.003 0.000 0.924 19 L HN 0.211 nan 8.230 nan 0.000 0.444 20 L N -1.109 120.105 121.223 -0.014 0.000 2.013 20 L HA -0.290 4.049 4.340 -0.002 0.000 0.212 20 L C 2.596 179.447 176.870 -0.031 0.000 1.073 20 L CA 1.993 56.819 54.840 -0.023 0.000 0.753 20 L CB -0.920 41.125 42.059 -0.024 0.000 0.890 20 L HN 0.388 nan 8.230 nan 0.000 0.432 21 Y N 0.618 120.852 120.300 -0.110 0.000 2.069 21 Y HA -0.352 4.197 4.550 -0.002 0.000 0.278 21 Y C 2.864 178.729 175.900 -0.058 0.000 1.175 21 Y CA 1.885 59.926 58.100 -0.098 0.000 1.134 21 Y CB -0.620 37.767 38.460 -0.122 0.000 0.965 21 Y HN 0.041 nan 8.280 nan 0.000 0.498 22 S N 0.046 115.541 115.700 -0.342 0.000 2.399 22 S HA -0.135 4.333 4.470 -0.002 0.000 0.231 22 S C 2.085 176.540 174.600 -0.242 0.000 1.022 22 S CA 1.385 59.398 58.200 -0.312 0.000 0.983 22 S CB -0.462 62.674 63.200 -0.106 0.000 0.803 22 S HN 0.501 nan 8.310 nan 0.000 0.480 23 I N 0.871 121.345 120.570 -0.160 0.000 2.286 23 I HA -0.083 4.085 4.170 -0.002 0.000 0.245 23 I C 2.608 178.672 176.117 -0.088 0.000 1.104 23 I CA 0.958 62.216 61.300 -0.071 0.000 1.397 23 I CB -0.687 37.324 38.000 0.018 0.000 1.072 23 I HN 0.344 nan 8.210 nan 0.000 0.417 24 G N 1.155 109.852 108.800 -0.170 0.000 2.446 24 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.217 24 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.217 24 G C 1.282 176.055 174.900 -0.211 0.000 1.168 24 G CA 1.191 46.187 45.100 -0.173 0.000 0.771 24 G HN 0.496 nan 8.290 nan 0.000 0.551 25 N N 0.687 119.144 118.700 -0.404 0.000 2.258 25 N HA 0.030 4.769 4.740 -0.002 0.000 0.187 25 N C 1.529 176.955 175.510 -0.141 0.000 1.012 25 N CA 0.523 53.380 53.050 -0.322 0.000 0.870 25 N CB -0.131 38.125 38.487 -0.384 0.000 0.977 25 N HN 0.522 nan 8.380 nan 0.000 0.434 26 G N 0.005 108.742 108.800 -0.105 0.000 2.142 26 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.225 26 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.225 26 G C 0.645 175.537 174.900 -0.012 0.000 1.015 26 G CA 0.198 45.288 45.100 -0.016 0.000 0.716 26 G HN 0.308 nan 8.290 nan 0.000 0.508 27 S N -1.243 114.414 115.700 -0.070 0.000 2.522 27 S HA 0.183 4.651 4.470 -0.002 0.000 0.227 27 S C 2.145 176.705 174.600 -0.067 0.000 0.986 27 S CA 1.158 59.321 58.200 -0.063 0.000 0.929 27 S CB 0.383 63.525 63.200 -0.097 0.000 0.769 27 S HN 0.535 nan 8.310 nan 0.000 0.529 28 V N -0.748 119.091 119.914 -0.124 0.000 2.840 28 V HA 0.240 4.359 4.120 -0.002 0.000 0.234 28 V C 0.841 176.731 176.094 -0.341 0.000 1.159 28 V CA 0.752 62.848 62.300 -0.341 0.000 1.194 28 V CB -0.318 31.099 31.823 -0.676 0.000 0.971 28 V HN 0.437 nan 8.190 nan 0.000 0.494 29 F N 0.912 120.787 119.950 -0.125 0.000 2.678 29 F HA 0.692 5.218 4.527 -0.002 0.000 0.305 29 F C 0.951 176.836 175.800 0.142 0.000 1.090 29 F CA 0.281 58.133 58.000 -0.247 0.000 1.272 29 F CB 0.660 39.257 39.000 -0.672 0.000 1.060 29 F HN 0.268 nan 8.300 nan 0.000 0.576 30 G N 0.682 109.708 108.800 0.378 0.000 2.634 30 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.568 30 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.568 30 G C 0.068 175.063 174.900 0.158 0.000 1.495 30 G CA -0.970 44.330 45.100 0.334 0.000 0.903 30 G HN -0.134 nan 8.290 nan 0.000 0.646 31 K N 0.058 120.516 120.400 0.096 0.000 2.504 31 K HA -0.001 4.318 4.320 -0.002 0.000 0.195 31 K C 1.009 177.639 176.600 0.050 0.000 1.036 31 K CA 1.163 57.479 56.287 0.048 0.000 0.984 31 K CB 0.213 32.727 32.500 0.023 0.000 0.788 31 K HN 0.630 nan 8.250 nan 0.000 0.488 32 D N -0.477 119.972 120.400 0.080 0.000 2.407 32 D HA -0.029 4.609 4.640 -0.002 0.000 0.208 32 D C 0.262 176.614 176.300 0.087 0.000 1.083 32 D CA 0.137 54.184 54.000 0.078 0.000 0.844 32 D CB 0.426 41.282 40.800 0.092 0.000 0.967 32 D HN -0.063 nan 8.370 nan 0.000 0.506 33 Q N 1.753 121.611 119.800 0.098 0.000 2.372 33 Q HA 0.326 4.664 4.340 -0.002 0.000 0.259 33 Q C -2.739 173.259 176.000 -0.004 0.000 0.993 33 Q CA -2.159 53.684 55.803 0.066 0.000 0.854 33 Q CB 2.023 30.821 28.738 0.100 0.000 1.231 33 Q HN -0.123 nan 8.270 nan 0.000 0.462 34 P HA 0.319 nan 4.420 nan 0.000 0.284 34 P C -0.836 176.400 177.300 -0.107 0.000 1.253 34 P CA -0.125 62.944 63.100 -0.051 0.000 0.800 34 P CB 0.947 32.626 31.700 -0.035 0.000 0.961 35 I N 2.157 122.654 120.570 -0.121 0.000 2.797 35 I HA 0.489 4.658 4.170 -0.002 0.000 0.307 35 I C 0.075 176.113 176.117 -0.132 0.000 1.033 35 I CA -0.855 60.337 61.300 -0.180 0.000 1.071 35 I CB 1.746 39.624 38.000 -0.203 0.000 1.255 35 I HN 0.093 nan 8.210 nan 0.000 0.445 36 I N 4.624 125.104 120.570 -0.150 0.000 2.382 36 I HA 0.350 4.519 4.170 -0.002 0.000 0.286 36 I C -0.814 175.225 176.117 -0.130 0.000 1.002 36 I CA -0.308 60.923 61.300 -0.115 0.000 1.135 36 I CB 1.426 39.367 38.000 -0.099 0.000 1.288 36 I HN 0.317 nan 8.210 nan 0.000 0.448 37 L N 7.365 128.527 121.223 -0.102 0.000 2.275 37 L HA 0.569 4.908 4.340 -0.002 0.000 0.288 37 L C -0.832 175.985 176.870 -0.088 0.000 1.046 37 L CA -0.712 54.071 54.840 -0.096 0.000 0.805 37 L CB 1.498 43.515 42.059 -0.070 0.000 1.193 37 L HN 0.282 nan 8.230 nan 0.000 0.426 38 V N 5.432 125.284 119.914 -0.104 0.000 2.495 38 V HA 0.436 4.555 4.120 -0.002 0.000 0.298 38 V C -0.374 175.659 176.094 -0.102 0.000 1.031 38 V CA -0.646 61.588 62.300 -0.110 0.000 0.871 38 V CB 1.936 33.671 31.823 -0.147 0.000 0.988 38 V HN 0.450 nan 8.190 nan 0.000 0.432 39 L N 5.500 126.674 121.223 -0.081 0.000 2.333 39 L HA 0.630 4.969 4.340 -0.002 0.000 0.280 39 L C -0.561 176.271 176.870 -0.063 0.000 1.004 39 L CA 0.067 54.871 54.840 -0.060 0.000 0.820 39 L CB 1.649 43.689 42.059 -0.032 0.000 1.247 39 L HN 0.523 nan 8.230 nan 0.000 0.416 40 L N 2.882 124.067 121.223 -0.063 0.000 2.381 40 L HA 0.679 5.018 4.340 -0.002 0.000 0.268 40 L C -1.167 175.689 176.870 -0.023 0.000 0.997 40 L CA -0.136 54.675 54.840 -0.049 0.000 0.818 40 L CB 1.915 43.931 42.059 -0.071 0.000 1.310 40 L HN 0.659 nan 8.230 nan 0.000 0.416 41 D N 2.124 122.517 120.400 -0.012 0.000 2.970 41 D HA 0.348 4.987 4.640 -0.002 0.000 0.344 41 D C -1.306 174.992 176.300 -0.004 0.000 1.365 41 D CA -0.457 53.539 54.000 -0.006 0.000 0.910 41 D CB 2.177 42.976 40.800 -0.002 0.000 1.445 41 D HN 0.345 nan 8.370 nan 0.000 0.532 42 I N 1.065 121.632 120.570 -0.005 0.000 2.532 42 I HA 0.049 4.217 4.170 -0.002 0.000 0.292 42 I C 1.685 177.799 176.117 -0.004 0.000 1.014 42 I CA -0.048 61.249 61.300 -0.005 0.000 1.340 42 I CB 1.623 39.619 38.000 -0.008 0.000 1.422 42 I HN 0.440 nan 8.210 nan 0.000 0.528 43 T N 6.414 120.966 114.554 -0.003 0.000 2.597 43 T HA -0.109 4.240 4.350 -0.002 0.000 0.267 43 T C -1.097 173.600 174.700 -0.004 0.000 1.053 43 T CA 1.713 63.811 62.100 -0.003 0.000 1.165 43 T CB -1.241 67.625 68.868 -0.002 0.000 0.863 43 T HN 0.574 nan 8.240 nan 0.000 0.427 44 P HA 0.014 nan 4.420 nan 0.000 0.229 44 P C 0.851 178.148 177.300 -0.005 0.000 1.150 44 P CA 0.946 64.043 63.100 -0.004 0.000 0.765 44 P CB -0.136 31.562 31.700 -0.004 0.000 0.783 45 M N -2.515 117.083 119.600 -0.005 0.000 2.356 45 M HA 0.227 4.706 4.480 -0.002 0.000 0.262 45 M C 1.506 177.804 176.300 -0.003 0.000 1.097 45 M CA 0.148 55.445 55.300 -0.005 0.000 0.991 45 M CB -0.521 32.077 32.600 -0.004 0.000 1.450 45 M HN 0.025 nan 8.290 nan 0.000 0.495 46 M N -0.527 119.071 119.600 -0.003 0.000 2.476 46 M HA -0.019 4.460 4.480 -0.002 0.000 0.262 46 M C 1.827 178.126 176.300 -0.002 0.000 1.079 46 M CA 0.953 56.252 55.300 -0.003 0.000 1.104 46 M CB -0.447 32.151 32.600 -0.004 0.000 1.409 46 M HN 0.353 nan 8.290 nan 0.000 0.467 47 G N -0.301 108.497 108.800 -0.003 0.000 2.404 47 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.213 47 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.213 47 G C 1.398 176.298 174.900 -0.001 0.000 1.189 47 G CA 0.271 45.370 45.100 -0.002 0.000 0.796 47 G HN 0.274 nan 8.290 nan 0.000 0.532 48 V N 0.740 120.651 119.914 -0.004 0.000 2.392 48 V HA -0.151 3.968 4.120 -0.002 0.000 0.249 48 V C 2.760 178.861 176.094 0.011 0.000 1.059 48 V CA 1.557 63.855 62.300 -0.005 0.000 1.051 48 V CB -0.401 31.413 31.823 -0.015 0.000 0.658 48 V HN 0.289 nan 8.190 nan 0.000 0.455 49 L N 0.061 121.291 121.223 0.011 0.000 2.083 49 L HA -0.154 4.184 4.340 -0.002 0.000 0.209 49 L C 2.181 179.064 176.870 0.021 0.000 1.083 49 L CA 1.970 56.822 54.840 0.019 0.000 0.752 49 L CB -0.722 41.342 42.059 0.009 0.000 0.899 49 L HN 0.356 nan 8.230 nan 0.000 0.433 50 D N -0.901 119.507 120.400 0.013 0.000 2.144 50 D HA -0.123 4.516 4.640 -0.002 0.000 0.200 50 D C 2.044 178.357 176.300 0.022 0.000 0.978 50 D CA 1.318 55.325 54.000 0.013 0.000 0.833 50 D CB -0.292 40.512 40.800 0.006 0.000 0.961 50 D HN 0.488 nan 8.370 nan 0.000 0.470 51 G N 1.253 110.068 108.800 0.024 0.000 2.491 51 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.218 51 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.218 51 G C 1.849 176.788 174.900 0.064 0.000 1.180 51 G CA 0.717 45.837 45.100 0.034 0.000 0.774 51 G HN 0.233 nan 8.290 nan 0.000 0.562 52 V N 0.796 120.761 119.914 0.085 0.000 2.759 52 V HA -0.065 4.054 4.120 -0.002 0.000 0.256 52 V C 2.593 178.734 176.094 0.077 0.000 1.080 52 V CA 1.540 63.920 62.300 0.134 0.000 1.101 52 V CB -0.128 31.791 31.823 0.160 0.000 0.698 52 V HN 0.436 nan 8.190 nan 0.000 0.477 53 L N -1.049 120.202 121.223 0.047 0.000 2.131 53 L HA -0.082 4.256 4.340 -0.002 0.000 0.206 53 L C 2.349 179.233 176.870 0.023 0.000 1.087 53 L CA 1.470 56.325 54.840 0.025 0.000 0.767 53 L CB -0.161 41.904 42.059 0.011 0.000 0.917 53 L HN 0.195 nan 8.230 nan 0.000 0.441 54 M N -0.412 119.204 119.600 0.026 0.000 2.108 54 M HA -0.236 4.243 4.480 -0.002 0.000 0.261 54 M C 2.081 178.395 176.300 0.024 0.000 1.066 54 M CA 1.858 57.171 55.300 0.022 0.000 1.107 54 M CB -0.529 32.084 32.600 0.021 0.000 1.356 54 M HN 0.285 nan 8.290 nan 0.000 0.406 55 E N 0.291 120.513 120.200 0.038 0.000 2.204 55 E HA -0.157 4.191 4.350 -0.002 0.000 0.195 55 E C 1.960 178.571 176.600 0.017 0.000 0.990 55 E CA 0.978 57.398 56.400 0.034 0.000 0.821 55 E CB -0.137 29.604 29.700 0.068 0.000 0.750 55 E HN 0.508 nan 8.360 nan 0.000 0.477 56 L N 0.556 121.790 121.223 0.019 0.000 2.240 56 L HA -0.152 4.187 4.340 -0.002 0.000 0.211 56 L C 2.339 179.222 176.870 0.023 0.000 1.106 56 L CA 0.818 55.670 54.840 0.021 0.000 0.793 56 L CB 0.031 42.097 42.059 0.012 0.000 0.927 56 L HN 0.070 nan 8.230 nan 0.000 0.446 57 Q N -0.588 119.221 119.800 0.015 0.000 2.083 57 Q HA -0.165 4.174 4.340 -0.002 0.000 0.198 57 Q C 1.234 177.242 176.000 0.014 0.000 0.969 57 Q CA 1.243 57.053 55.803 0.012 0.000 0.838 57 Q CB -0.041 28.702 28.738 0.007 0.000 0.900 57 Q HN 0.384 nan 8.270 nan 0.000 0.436 58 D N -0.156 120.252 120.400 0.013 0.000 2.378 58 D HA -0.065 4.574 4.640 -0.002 0.000 0.222 58 D C 1.159 177.464 176.300 0.009 0.000 0.980 58 D CA 0.496 54.502 54.000 0.009 0.000 0.907 58 D CB -0.065 40.739 40.800 0.007 0.000 0.899 58 D HN 0.251 nan 8.370 nan 0.000 0.527 59 C N 0.149 119.462 119.300 0.022 0.000 2.514 59 C HA 0.428 4.886 4.460 -0.002 0.000 0.271 59 C C 1.300 176.322 174.990 0.053 0.000 1.399 59 C CA 0.003 59.046 59.018 0.042 0.000 1.765 59 C CB -1.109 26.699 27.740 0.113 0.000 1.893 59 C HN 0.455 nan 8.230 nan 0.000 0.531 60 A N 0.547 123.389 122.820 0.036 0.000 2.251 60 A HA -0.186 4.133 4.320 -0.002 0.000 0.283 60 A C -0.198 177.407 177.584 0.036 0.000 1.415 60 A CA 0.497 52.551 52.037 0.028 0.000 0.742 60 A CB -2.016 16.996 19.000 0.020 0.000 1.151 60 A HN 0.668 nan 8.150 nan 0.000 0.354 61 L N 1.552 122.795 121.223 0.034 0.000 2.275 61 L HA 0.430 4.769 4.340 -0.002 0.000 0.288 61 L C -0.634 176.239 176.870 0.004 0.000 1.046 61 L CA -1.783 53.070 54.840 0.023 0.000 0.805 61 L CB 0.975 43.041 42.059 0.012 0.000 1.193 61 L HN 0.297 nan 8.230 nan 0.000 0.426 62 P HA -0.068 nan 4.420 nan 0.000 0.222 62 P C 1.544 178.838 177.300 -0.010 0.000 1.153 62 P CA 0.866 63.965 63.100 -0.002 0.000 0.798 62 P CB 0.447 32.148 31.700 0.002 0.000 0.796 63 L N -1.046 120.167 121.223 -0.017 0.000 2.141 63 L HA -0.025 4.314 4.340 -0.002 0.000 0.209 63 L C 1.443 178.291 176.870 -0.037 0.000 1.094 63 L CA 0.585 55.410 54.840 -0.025 0.000 0.763 63 L CB -0.577 41.466 42.059 -0.026 0.000 0.908 63 L HN -0.020 nan 8.230 nan 0.000 0.437 64 L N 1.096 122.297 121.223 -0.036 0.000 2.451 64 L HA -0.035 4.304 4.340 -0.002 0.000 0.272 64 L C 1.462 178.311 176.870 -0.036 0.000 1.258 64 L CA 0.057 54.871 54.840 -0.042 0.000 1.132 64 L CB 0.138 42.178 42.059 -0.032 0.000 1.361 64 L HN 0.113 nan 8.230 nan 0.000 0.438 65 K N 0.581 120.956 120.400 -0.041 0.000 2.063 65 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 65 K C 0.440 177.020 176.600 -0.032 0.000 1.048 65 K CA 1.326 57.593 56.287 -0.034 0.000 0.928 65 K CB 0.129 32.608 32.500 -0.036 0.000 0.713 65 K HN 0.483 nan 8.250 nan 0.000 0.442 66 D N -1.969 118.407 120.400 -0.041 0.000 2.596 66 D HA 0.374 5.012 4.640 -0.002 0.000 0.262 66 D C -1.856 174.418 176.300 -0.044 0.000 1.210 66 D CA -0.676 53.301 54.000 -0.038 0.000 0.873 66 D CB 2.119 42.895 40.800 -0.039 0.000 1.408 66 D HN -0.223 nan 8.370 nan 0.000 0.441 67 V N 0.952 120.843 119.914 -0.038 0.000 2.851 67 V HA 0.640 4.759 4.120 -0.002 0.000 0.307 67 V C -0.665 175.407 176.094 -0.037 0.000 1.129 67 V CA -0.665 61.612 62.300 -0.039 0.000 0.932 67 V CB 1.705 33.511 31.823 -0.027 0.000 1.024 67 V HN 0.513 nan 8.190 nan 0.000 0.426 68 I N 2.363 122.906 120.570 -0.044 0.000 2.686 68 I HA 0.858 5.027 4.170 -0.002 0.000 0.295 68 I C 0.031 176.123 176.117 -0.041 0.000 1.114 68 I CA -0.381 60.893 61.300 -0.043 0.000 1.038 68 I CB 2.282 40.251 38.000 -0.052 0.000 1.238 68 I HN 0.872 nan 8.210 nan 0.000 0.420 69 A N 3.306 126.107 122.820 -0.032 0.000 2.355 69 A HA 0.944 5.263 4.320 -0.002 0.000 0.324 69 A C -0.532 177.033 177.584 -0.031 0.000 1.117 69 A CA -0.483 51.537 52.037 -0.028 0.000 0.785 69 A CB 1.759 20.750 19.000 -0.015 0.000 1.254 69 A HN 0.610 nan 8.150 nan 0.000 0.453 70 T N -0.608 113.927 114.554 -0.032 0.000 2.840 70 T HA 0.441 4.790 4.350 -0.002 0.000 0.317 70 T C -0.822 173.868 174.700 -0.017 0.000 1.401 70 T CA -0.136 61.947 62.100 -0.028 0.000 1.028 70 T CB 1.851 70.696 68.868 -0.038 0.000 1.317 70 T HN 0.574 nan 8.240 nan 0.000 0.495 71 D N 0.905 121.299 120.400 -0.009 0.000 2.479 71 D HA 0.318 4.957 4.640 -0.002 0.000 0.216 71 D C -0.177 176.131 176.300 0.014 0.000 1.110 71 D CA 0.398 54.398 54.000 0.001 0.000 0.841 71 D CB 0.564 41.362 40.800 -0.003 0.000 1.040 71 D HN 0.352 nan 8.370 nan 0.000 0.505 72 K N 0.732 121.137 120.400 0.009 0.000 2.307 72 K HA 0.222 4.540 4.320 -0.002 0.000 0.263 72 K C 0.827 177.453 176.600 0.045 0.000 0.973 72 K CA -0.322 55.974 56.287 0.015 0.000 0.846 72 K CB 1.740 34.231 32.500 -0.016 0.000 1.100 72 K HN 0.008 nan 8.250 nan 0.000 0.438 73 E N 1.629 121.895 120.200 0.111 0.000 2.209 73 E HA -0.310 4.039 4.350 -0.002 0.000 0.196 73 E C 1.317 178.022 176.600 0.175 0.000 0.993 73 E CA 1.272 57.844 56.400 0.286 0.000 0.819 73 E CB 0.095 29.955 29.700 0.266 0.000 0.745 73 E HN 0.624 nan 8.360 nan 0.000 0.477 74 E N 1.760 121.847 120.200 -0.189 0.000 2.031 74 E HA -0.178 4.170 4.350 -0.002 0.000 0.193 74 E C 2.067 178.491 176.600 -0.292 0.000 0.994 74 E CA 1.479 57.495 56.400 -0.639 0.000 0.800 74 E CB -0.089 29.244 29.700 -0.611 0.000 0.752 74 E HN 0.291 nan 8.360 nan 0.000 0.447 75 I N 1.009 121.487 120.570 -0.153 0.000 2.179 75 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 75 I C 2.548 178.617 176.117 -0.081 0.000 1.088 75 I CA 1.316 62.558 61.300 -0.096 0.000 1.357 75 I CB -1.461 36.493 38.000 -0.075 0.000 1.051 75 I HN 0.247 nan 8.210 nan 0.000 0.409 76 A N 1.220 124.001 122.820 -0.065 0.000 1.892 76 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 76 A C 2.000 179.339 177.584 -0.408 0.000 1.188 76 A CA 1.858 53.761 52.037 -0.224 0.000 0.631 76 A CB -1.008 17.862 19.000 -0.217 0.000 0.822 76 A HN 0.394 nan 8.150 nan 0.000 0.447 77 F N -0.280 119.691 119.950 0.034 0.000 2.754 77 F HA 0.191 4.716 4.527 -0.002 0.000 0.297 77 F C 1.064 176.937 175.800 0.122 0.000 1.122 77 F CA 0.292 58.360 58.000 0.114 0.000 1.400 77 F CB 0.095 39.239 39.000 0.240 0.000 1.117 77 F HN 0.038 nan 8.300 nan 0.000 0.587 78 K N 1.917 122.416 120.400 0.164 0.000 2.402 78 K HA -0.114 4.204 4.320 -0.002 0.000 0.279 78 K C -0.281 176.365 176.600 0.077 0.000 1.082 78 K CA 0.554 56.913 56.287 0.120 0.000 1.080 78 K CB -0.136 32.374 32.500 0.016 0.000 0.899 78 K HN 0.192 nan 8.250 nan 0.000 0.469 79 D N 1.757 122.221 120.400 0.107 0.000 3.076 79 D HA -0.202 4.437 4.640 -0.002 0.000 0.218 79 D C -0.015 176.305 176.300 0.034 0.000 1.156 79 D CA 0.979 55.015 54.000 0.061 0.000 0.921 79 D CB -1.350 39.470 40.800 0.033 0.000 1.113 79 D HN 0.521 nan 8.370 nan 0.000 0.418 80 L N -0.038 121.207 121.223 0.038 0.000 2.492 80 L HA 0.071 4.410 4.340 -0.002 0.000 0.280 80 L C 1.490 178.368 176.870 0.013 0.000 1.240 80 L CA 0.594 55.432 54.840 -0.002 0.000 0.831 80 L CB 0.175 42.229 42.059 -0.008 0.000 1.100 80 L HN -0.155 nan 8.230 nan 0.000 0.505 81 D N -0.562 119.831 120.400 -0.012 0.000 2.514 81 D HA 0.149 4.788 4.640 -0.002 0.000 0.249 81 D C -0.566 175.769 176.300 0.058 0.000 1.036 81 D CA 0.403 54.427 54.000 0.040 0.000 0.911 81 D CB 0.773 41.598 40.800 0.042 0.000 1.145 81 D HN 0.169 nan 8.370 nan 0.000 0.495 82 V N 0.820 120.719 119.914 -0.025 0.000 2.638 82 V HA 0.767 4.886 4.120 -0.002 0.000 0.306 82 V C -0.970 175.106 176.094 -0.030 0.000 1.052 82 V CA -1.094 61.204 62.300 -0.003 0.000 0.885 82 V CB 1.791 33.586 31.823 -0.047 0.000 0.999 82 V HN 0.116 nan 8.190 nan 0.000 0.424 83 A N 5.826 128.645 122.820 -0.001 0.000 2.343 83 A HA 0.912 5.231 4.320 -0.002 0.000 0.316 83 A C -0.856 176.737 177.584 0.015 0.000 1.104 83 A CA -0.490 51.541 52.037 -0.010 0.000 0.768 83 A CB 0.980 20.007 19.000 0.045 0.000 1.213 83 A HN 0.772 nan 8.150 nan 0.000 0.456 84 I N 3.877 124.449 120.570 0.004 0.000 2.405 84 I HA 0.210 4.379 4.170 -0.002 0.000 0.280 84 I C -0.890 175.259 176.117 0.052 0.000 1.027 84 I CA -0.310 60.997 61.300 0.012 0.000 1.161 84 I CB 1.237 39.229 38.000 -0.013 0.000 1.300 84 I HN 0.525 nan 8.210 nan 0.000 0.463 85 L N 6.491 127.792 121.223 0.129 0.000 2.358 85 L HA 0.311 4.649 4.340 -0.002 0.000 0.274 85 L C 0.934 177.951 176.870 0.245 0.000 1.136 85 L CA -0.358 54.624 54.840 0.237 0.000 0.970 85 L CB 0.454 42.790 42.059 0.462 0.000 1.314 85 L HN 0.395 nan 8.230 nan 0.000 0.427 86 V N 1.209 121.204 119.914 0.135 0.000 2.878 86 V HA 0.051 4.170 4.120 -0.002 0.000 0.250 86 V C 1.725 177.898 176.094 0.131 0.000 1.075 86 V CA 0.770 63.138 62.300 0.114 0.000 1.096 86 V CB -0.267 31.591 31.823 0.058 0.000 0.724 86 V HN 0.852 nan 8.190 nan 0.000 0.467 87 G N 1.332 110.184 108.800 0.086 0.000 2.353 87 G HA2 0.386 4.344 3.960 -0.002 0.000 0.239 87 G HA3 0.386 4.344 3.960 -0.002 0.000 0.239 87 G C -0.076 174.851 174.900 0.044 0.000 1.295 87 G CA 1.028 46.142 45.100 0.023 0.000 0.884 87 G HN 0.813 nan 8.290 nan 0.000 0.537 88 S N 1.013 116.741 115.700 0.046 0.000 2.735 88 S HA 0.289 4.758 4.470 -0.002 0.000 0.279 88 S C -0.655 173.980 174.600 0.058 0.000 0.989 88 S CA -0.979 57.269 58.200 0.081 0.000 0.883 88 S CB 0.252 63.577 63.200 0.209 0.000 1.117 88 S HN 1.101 nan 8.310 nan 0.000 0.458 89 M N 0.421 120.051 119.600 0.049 0.000 2.108 89 M HA 0.505 4.984 4.480 -0.002 0.000 0.354 89 M C -2.742 173.585 176.300 0.045 0.000 1.229 89 M CA -1.733 53.589 55.300 0.036 0.000 1.081 89 M CB -0.155 32.459 32.600 0.023 0.000 1.606 89 M HN 0.342 nan 8.290 nan 0.000 0.467 90 P HA -0.121 nan 4.420 nan 0.000 0.257 90 P C -0.630 176.695 177.300 0.042 0.000 1.144 90 P CA 0.499 63.623 63.100 0.040 0.000 0.761 90 P CB 0.217 31.936 31.700 0.032 0.000 0.734 91 R N 3.740 124.269 120.500 0.048 0.000 2.449 91 R HA 0.218 4.556 4.340 -0.002 0.000 0.296 91 R C 0.281 176.604 176.300 0.038 0.000 1.047 91 R CA 0.237 56.367 56.100 0.048 0.000 1.018 91 R CB 0.193 30.528 30.300 0.059 0.000 0.962 91 R HN 0.520 nan 8.270 nan 0.000 0.428 92 R N 2.042 122.562 120.500 0.034 0.000 3.519 92 R HA 0.276 4.615 4.340 -0.002 0.000 0.259 92 R C -0.561 175.752 176.300 0.023 0.000 0.988 92 R CA -0.598 55.517 56.100 0.025 0.000 0.836 92 R CB -0.592 29.721 30.300 0.022 0.000 1.632 92 R HN 0.534 nan 8.270 nan 0.000 0.406 93 D N -0.806 119.604 120.400 0.017 0.000 3.662 93 D HA -0.153 4.486 4.640 -0.002 0.000 0.166 93 D C 1.199 177.508 176.300 0.015 0.000 0.980 93 D CA 2.940 56.949 54.000 0.015 0.000 0.817 93 D CB -0.903 39.906 40.800 0.014 0.000 0.430 93 D HN 0.961 nan 8.370 nan 0.000 0.381 94 G N -3.294 105.515 108.800 0.015 0.000 3.675 94 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.206 94 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.206 94 G C 0.772 175.678 174.900 0.010 0.000 1.086 94 G CA 0.674 45.782 45.100 0.013 0.000 0.894 94 G HN 0.452 nan 8.290 nan 0.000 0.412 95 M N -0.966 118.638 119.600 0.007 0.000 1.728 95 M HA 0.264 4.743 4.480 -0.002 0.000 0.337 95 M C 1.145 177.448 176.300 0.005 0.000 0.845 95 M CA 0.163 55.466 55.300 0.005 0.000 1.132 95 M CB 0.601 33.202 32.600 0.001 0.000 2.233 95 M HN 0.043 nan 8.290 nan 0.000 0.808 96 E N 1.371 121.573 120.200 0.005 0.000 2.338 96 E HA -0.024 4.325 4.350 -0.002 0.000 0.197 96 E C 0.564 177.168 176.600 0.007 0.000 1.007 96 E CA 1.095 57.498 56.400 0.004 0.000 0.849 96 E CB 0.456 30.158 29.700 0.003 0.000 0.774 96 E HN 0.446 nan 8.360 nan 0.000 0.506 97 R N -1.360 119.145 120.500 0.009 0.000 3.745 97 R HA 0.157 4.496 4.340 -0.002 0.000 0.108 97 R C -0.657 175.653 176.300 0.016 0.000 0.644 97 R CA -0.657 55.450 56.100 0.012 0.000 0.394 97 R CB 0.082 30.389 30.300 0.012 0.000 1.236 97 R HN -0.230 nan 8.270 nan 0.000 0.326 98 K N 2.936 123.347 120.400 0.020 0.000 2.323 98 K HA -0.147 4.172 4.320 -0.002 0.000 0.262 98 K C -0.349 176.268 176.600 0.029 0.000 1.238 98 K CA 0.433 56.737 56.287 0.027 0.000 1.249 98 K CB -0.099 32.420 32.500 0.032 0.000 0.805 98 K HN 0.331 nan 8.250 nan 0.000 0.489 99 D N 2.407 122.824 120.400 0.028 0.000 2.286 99 D HA -0.246 4.393 4.640 -0.002 0.000 0.197 99 D C 0.724 177.045 176.300 0.034 0.000 1.015 99 D CA 1.120 55.135 54.000 0.025 0.000 0.871 99 D CB 0.040 40.849 40.800 0.016 0.000 1.044 99 D HN 0.329 nan 8.370 nan 0.000 0.459 100 L N 1.000 122.256 121.223 0.055 0.000 2.514 100 L HA 0.196 4.535 4.340 -0.002 0.000 0.257 100 L C -0.792 176.156 176.870 0.129 0.000 1.101 100 L CA -0.672 54.211 54.840 0.072 0.000 0.911 100 L CB 0.909 42.995 42.059 0.045 0.000 1.162 100 L HN -0.036 nan 8.230 nan 0.000 0.477 101 L N 3.585 124.870 121.223 0.102 0.000 4.283 101 L HA -0.056 4.283 4.340 -0.002 0.000 0.255 101 L C 1.283 178.233 176.870 0.133 0.000 1.549 101 L CA 0.867 55.771 54.840 0.106 0.000 1.038 101 L CB -0.543 41.559 42.059 0.071 0.000 1.429 101 L HN 0.566 nan 8.230 nan 0.000 0.438 102 K N 0.157 120.715 120.400 0.263 0.000 2.354 102 K HA 0.271 4.590 4.320 -0.002 0.000 0.194 102 K C 1.786 178.363 176.600 -0.039 0.000 1.038 102 K CA 0.628 57.107 56.287 0.320 0.000 1.052 102 K CB 0.393 33.232 32.500 0.566 0.000 0.861 102 K HN 0.543 nan 8.250 nan 0.000 0.535 103 A N 0.946 123.606 122.820 -0.266 0.000 2.239 103 A HA -0.051 4.268 4.320 -0.002 0.000 0.209 103 A C 1.366 178.725 177.584 -0.375 0.000 1.171 103 A CA 0.692 52.214 52.037 -0.858 0.000 0.768 103 A CB -0.332 18.338 19.000 -0.549 0.000 0.790 103 A HN 0.204 nan 8.150 nan 0.000 0.478 104 N N 0.111 118.731 118.700 -0.133 0.000 2.609 104 N HA -0.082 4.656 4.740 -0.002 0.000 0.190 104 N C 1.296 176.869 175.510 0.105 0.000 1.157 104 N CA 1.275 54.340 53.050 0.023 0.000 0.918 104 N CB 0.110 38.662 38.487 0.108 0.000 0.978 104 N HN 0.388 nan 8.380 nan 0.000 0.448 105 V N 0.152 120.036 119.914 -0.050 0.000 2.672 105 V HA -0.011 4.108 4.120 -0.002 0.000 0.242 105 V C 2.062 178.150 176.094 -0.010 0.000 1.059 105 V CA 0.403 62.721 62.300 0.031 0.000 1.081 105 V CB -0.243 31.597 31.823 0.028 0.000 0.752 105 V HN 0.068 nan 8.190 nan 0.000 0.472 106 K N 0.622 120.911 120.400 -0.185 0.000 2.207 106 K HA -0.237 4.082 4.320 -0.002 0.000 0.208 106 K C 1.964 178.531 176.600 -0.054 0.000 1.046 106 K CA 1.948 58.164 56.287 -0.118 0.000 0.929 106 K CB -0.645 31.738 32.500 -0.195 0.000 0.720 106 K HN 0.491 nan 8.250 nan 0.000 0.463 107 I N -0.547 119.994 120.570 -0.049 0.000 2.333 107 I HA -0.188 3.980 4.170 -0.002 0.000 0.246 107 I C 1.928 177.948 176.117 -0.162 0.000 1.106 107 I CA 1.093 62.307 61.300 -0.143 0.000 1.411 107 I CB -0.245 37.585 38.000 -0.283 0.000 1.082 107 I HN -0.026 nan 8.210 nan 0.000 0.420 108 F N 1.431 121.385 119.950 0.008 0.000 2.558 108 F HA -0.054 4.472 4.527 -0.002 0.000 0.298 108 F C 2.312 178.124 175.800 0.020 0.000 1.119 108 F CA 0.407 58.429 58.000 0.037 0.000 1.451 108 F CB -0.426 38.615 39.000 0.070 0.000 1.091 108 F HN 0.012 nan 8.300 nan 0.000 0.563 109 K N -0.137 120.347 120.400 0.141 0.000 2.057 109 K HA -0.178 4.141 4.320 -0.002 0.000 0.206 109 K C 2.124 178.727 176.600 0.005 0.000 1.050 109 K CA 1.580 57.911 56.287 0.072 0.000 0.935 109 K CB -1.329 31.204 32.500 0.055 0.000 0.715 109 K HN 0.324 nan 8.250 nan 0.000 0.439 110 C N 1.732 121.016 119.300 -0.026 0.000 2.422 110 C HA -0.062 4.397 4.460 -0.002 0.000 0.279 110 C C 2.565 177.459 174.990 -0.160 0.000 1.305 110 C CA 0.969 59.939 59.018 -0.081 0.000 1.757 110 C CB -0.773 26.918 27.740 -0.081 0.000 1.962 110 C HN 0.489 nan 8.230 nan 0.000 0.499 111 Q N -0.127 119.583 119.800 -0.150 0.000 2.163 111 Q HA 0.050 4.389 4.340 -0.002 0.000 0.198 111 Q C 2.465 178.354 176.000 -0.185 0.000 0.954 111 Q CA 1.419 57.070 55.803 -0.252 0.000 0.851 111 Q CB -0.454 28.253 28.738 -0.051 0.000 0.928 111 Q HN 0.784 nan 8.270 nan 0.000 0.459 112 G N 1.178 109.987 108.800 0.015 0.000 2.402 112 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.216 112 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.216 112 G C 1.545 176.437 174.900 -0.015 0.000 1.162 112 G CA 0.834 45.989 45.100 0.091 0.000 0.777 112 G HN 0.383 nan 8.290 nan 0.000 0.539 113 A N 1.123 123.893 122.820 -0.083 0.000 1.902 113 A HA 0.278 4.597 4.320 -0.002 0.000 0.217 113 A C 2.763 180.213 177.584 -0.224 0.000 1.181 113 A CA 2.247 54.209 52.037 -0.125 0.000 0.623 113 A CB -0.665 18.272 19.000 -0.105 0.000 0.818 113 A HN 0.727 nan 8.150 nan 0.000 0.443 114 A N -0.725 121.897 122.820 -0.330 0.000 1.929 114 A HA 0.123 4.441 4.320 -0.002 0.000 0.216 114 A C 2.116 179.495 177.584 -0.342 0.000 1.176 114 A CA 1.258 53.035 52.037 -0.434 0.000 0.628 114 A CB -0.480 18.041 19.000 -0.798 0.000 0.816 114 A HN 0.421 nan 8.150 nan 0.000 0.444 115 L N -0.445 120.606 121.223 -0.288 0.000 2.046 115 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 115 L C 2.323 179.207 176.870 0.025 0.000 1.077 115 L CA 1.739 56.613 54.840 0.056 0.000 0.747 115 L CB -0.443 41.739 42.059 0.206 0.000 0.896 115 L HN 0.358 nan 8.230 nan 0.000 0.432 116 D N -0.158 120.222 120.400 -0.033 0.000 2.133 116 D HA -0.212 4.427 4.640 -0.002 0.000 0.192 116 D C 2.127 178.352 176.300 -0.125 0.000 1.001 116 D CA 1.423 55.396 54.000 -0.044 0.000 0.844 116 D CB 0.170 40.929 40.800 -0.067 0.000 0.944 116 D HN 0.162 nan 8.370 nan 0.000 0.447 117 K N -0.807 119.406 120.400 -0.312 0.000 1.980 117 K HA -0.110 4.209 4.320 -0.002 0.000 0.208 117 K C 2.394 178.736 176.600 -0.431 0.000 1.043 117 K CA 1.180 57.146 56.287 -0.536 0.000 0.938 117 K CB -0.577 31.216 32.500 -1.178 0.000 0.724 117 K HN 0.368 nan 8.250 nan 0.000 0.438 118 Y N 1.121 121.457 120.300 0.060 0.000 2.389 118 Y HA 0.297 4.846 4.550 -0.002 0.000 0.292 118 Y C 1.314 177.274 175.900 0.099 0.000 1.117 118 Y CA -0.335 57.816 58.100 0.085 0.000 1.195 118 Y CB -0.680 37.842 38.460 0.102 0.000 1.076 118 Y HN -0.069 nan 8.280 nan 0.000 0.548 119 A N 1.707 124.674 122.820 0.244 0.000 2.507 119 A HA 0.074 4.392 4.320 -0.002 0.000 0.235 119 A C 0.243 177.895 177.584 0.114 0.000 1.070 119 A CA -0.466 51.686 52.037 0.192 0.000 0.768 119 A CB -0.048 19.085 19.000 0.221 0.000 1.011 119 A HN 0.372 nan 8.150 nan 0.000 0.502 120 K N 1.009 121.463 120.400 0.089 0.000 2.451 120 K HA 0.010 4.329 4.320 -0.002 0.000 0.280 120 K C 0.969 177.602 176.600 0.055 0.000 1.020 120 K CA -0.031 56.292 56.287 0.061 0.000 1.008 120 K CB 0.514 33.043 32.500 0.048 0.000 0.917 120 K HN 0.633 nan 8.250 nan 0.000 0.478 121 K N 1.249 121.677 120.400 0.047 0.000 2.589 121 K HA -0.124 4.195 4.320 -0.002 0.000 0.195 121 K C 0.695 177.317 176.600 0.037 0.000 1.042 121 K CA 1.358 57.673 56.287 0.047 0.000 0.940 121 K CB 0.043 32.565 32.500 0.037 0.000 0.776 121 K HN 0.593 nan 8.250 nan 0.000 0.487 122 S N -0.884 114.833 115.700 0.027 0.000 2.539 122 S HA 0.059 4.527 4.470 -0.002 0.000 0.221 122 S C 0.478 175.089 174.600 0.018 0.000 0.987 122 S CA -0.576 57.633 58.200 0.015 0.000 0.929 122 S CB 0.268 63.473 63.200 0.007 0.000 0.832 122 S HN 0.002 nan 8.310 nan 0.000 0.492 123 V N 3.637 123.561 119.914 0.017 0.000 2.644 123 V HA 0.103 4.222 4.120 -0.002 0.000 0.305 123 V C -0.219 175.841 176.094 -0.057 0.000 1.053 123 V CA 0.281 62.585 62.300 0.007 0.000 1.186 123 V CB 0.163 31.997 31.823 0.018 0.000 0.895 123 V HN 0.333 nan 8.190 nan 0.000 0.490 124 K N 6.437 126.841 120.400 0.007 0.000 2.262 124 K HA 0.419 4.738 4.320 -0.002 0.000 0.282 124 K C -0.853 175.712 176.600 -0.057 0.000 1.066 124 K CA -0.370 55.917 56.287 0.000 0.000 0.901 124 K CB 1.579 34.178 32.500 0.166 0.000 1.089 124 K HN 0.515 nan 8.250 nan 0.000 0.476 125 V N 5.034 124.827 119.914 -0.201 0.000 2.398 125 V HA 0.422 4.541 4.120 -0.002 0.000 0.286 125 V C 0.114 176.192 176.094 -0.026 0.000 1.026 125 V CA -0.860 61.352 62.300 -0.146 0.000 0.868 125 V CB 1.144 32.755 31.823 -0.355 0.000 0.982 125 V HN 0.581 nan 8.190 nan 0.000 0.443 126 I N 4.852 125.419 120.570 -0.006 0.000 2.382 126 I HA 0.349 4.517 4.170 -0.002 0.000 0.285 126 I C -0.345 175.744 176.117 -0.047 0.000 1.007 126 I CA -0.461 60.788 61.300 -0.085 0.000 1.142 126 I CB 1.952 39.811 38.000 -0.234 0.000 1.289 126 I HN 0.322 nan 8.210 nan 0.000 0.453 127 V N 7.783 127.679 119.914 -0.030 0.000 2.353 127 V HA 0.129 4.248 4.120 -0.002 0.000 0.264 127 V C 0.792 176.834 176.094 -0.087 0.000 1.049 127 V CA -0.092 62.192 62.300 -0.027 0.000 0.896 127 V CB 1.253 33.006 31.823 -0.117 0.000 1.025 127 V HN 0.624 nan 8.190 nan 0.000 0.475 128 V N 4.072 123.966 119.914 -0.034 0.000 2.795 128 V HA 0.199 4.318 4.120 -0.002 0.000 0.243 128 V C 1.629 177.704 176.094 -0.032 0.000 1.069 128 V CA 0.978 63.240 62.300 -0.064 0.000 1.089 128 V CB -0.172 31.625 31.823 -0.043 0.000 0.756 128 V HN 0.868 nan 8.190 nan 0.000 0.471 129 G N 1.811 110.663 108.800 0.087 0.000 2.340 129 G HA2 0.120 4.078 3.960 -0.002 0.000 0.245 129 G HA3 0.120 4.078 3.960 -0.002 0.000 0.245 129 G C -0.203 174.715 174.900 0.031 0.000 1.294 129 G CA -0.138 45.048 45.100 0.144 0.000 0.896 129 G HN 0.301 nan 8.290 nan 0.000 0.522 130 N N 2.002 120.729 118.700 0.044 0.000 2.513 130 N HA 0.310 5.049 4.740 -0.002 0.000 0.274 130 N C -2.402 173.135 175.510 0.045 0.000 1.189 130 N CA -1.441 51.629 53.050 0.034 0.000 0.975 130 N CB 1.438 39.974 38.487 0.082 0.000 1.157 130 N HN 0.250 nan 8.380 nan 0.000 0.465 131 P HA 0.129 nan 4.420 nan 0.000 0.280 131 P C 0.149 177.413 177.300 -0.061 0.000 1.300 131 P CA -0.188 62.918 63.100 0.010 0.000 0.785 131 P CB 0.472 32.178 31.700 0.010 0.000 0.874 132 A N 5.304 128.087 122.820 -0.063 0.000 1.894 132 A HA -0.342 3.977 4.320 -0.002 0.000 0.220 132 A C 1.958 179.467 177.584 -0.125 0.000 1.237 132 A CA 2.626 54.582 52.037 -0.135 0.000 0.660 132 A CB -1.664 17.248 19.000 -0.146 0.000 0.835 132 A HN 0.466 nan 8.150 nan 0.000 0.461 133 N N -1.037 117.632 118.700 -0.051 0.000 2.043 133 N HA -0.092 4.647 4.740 -0.002 0.000 0.193 133 N C 1.696 177.185 175.510 -0.036 0.000 1.037 133 N CA 2.097 55.133 53.050 -0.024 0.000 0.851 133 N CB -0.612 37.875 38.487 -0.000 0.000 1.027 133 N HN 0.473 nan 8.380 nan 0.000 0.422 134 T N 0.473 114.995 114.554 -0.053 0.000 2.995 134 T HA 0.040 4.389 4.350 -0.002 0.000 0.269 134 T C 1.239 175.887 174.700 -0.087 0.000 1.091 134 T CA 0.620 62.683 62.100 -0.062 0.000 1.128 134 T CB -0.157 68.667 68.868 -0.073 0.000 0.891 134 T HN 0.220 nan 8.240 nan 0.000 0.492 135 N N 0.506 119.090 118.700 -0.194 0.000 2.300 135 N HA -0.012 4.727 4.740 -0.002 0.000 0.179 135 N C 1.999 177.309 175.510 -0.335 0.000 1.016 135 N CA 0.426 53.253 53.050 -0.373 0.000 0.876 135 N CB -0.644 37.234 38.487 -1.016 0.000 0.979 135 N HN 0.361 nan 8.380 nan 0.000 0.432 136 C N 0.328 119.483 119.300 -0.241 0.000 2.466 136 C HA 0.095 4.554 4.460 -0.002 0.000 0.278 136 C C 2.562 177.560 174.990 0.014 0.000 1.288 136 C CA 0.162 59.143 59.018 -0.061 0.000 1.722 136 C CB -1.112 26.627 27.740 -0.001 0.000 2.017 136 C HN 0.323 nan 8.230 nan 0.000 0.488 137 L N 1.288 122.526 121.223 0.024 0.000 1.989 137 L HA -0.087 4.252 4.340 -0.002 0.000 0.211 137 L C 2.662 179.586 176.870 0.089 0.000 1.071 137 L CA 2.778 57.660 54.840 0.071 0.000 0.749 137 L CB -1.422 40.720 42.059 0.139 0.000 0.890 137 L HN 0.351 nan 8.230 nan 0.000 0.431 138 T N -0.031 114.607 114.554 0.140 0.000 2.665 138 T HA -0.238 4.111 4.350 -0.002 0.000 0.268 138 T C 1.851 176.614 174.700 0.104 0.000 1.035 138 T CA 1.576 63.801 62.100 0.208 0.000 1.151 138 T CB -0.601 68.391 68.868 0.206 0.000 0.862 138 T HN 0.534 nan 8.240 nan 0.000 0.438 139 A N 0.545 123.418 122.820 0.089 0.000 2.019 139 A HA -0.047 4.272 4.320 -0.002 0.000 0.219 139 A C 2.534 180.048 177.584 -0.115 0.000 1.164 139 A CA 1.820 53.930 52.037 0.122 0.000 0.644 139 A CB -0.757 18.437 19.000 0.324 0.000 0.805 139 A HN 0.428 nan 8.150 nan 0.000 0.449 140 S N -0.872 114.615 115.700 -0.355 0.000 2.453 140 S HA -0.059 4.410 4.470 -0.002 0.000 0.231 140 S C 1.843 176.215 174.600 -0.380 0.000 1.005 140 S CA 1.297 59.043 58.200 -0.756 0.000 0.949 140 S CB -0.189 62.538 63.200 -0.789 0.000 0.774 140 S HN 0.653 nan 8.310 nan 0.000 0.510 141 K N 0.459 120.746 120.400 -0.187 0.000 2.228 141 K HA 0.153 4.472 4.320 -0.002 0.000 0.202 141 K C 1.875 178.408 176.600 -0.112 0.000 1.051 141 K CA 1.013 57.214 56.287 -0.143 0.000 0.960 141 K CB 0.009 32.416 32.500 -0.155 0.000 0.743 141 K HN 0.155 nan 8.250 nan 0.000 0.458 142 S N 0.564 116.213 115.700 -0.084 0.000 2.527 142 S HA 0.063 4.532 4.470 -0.002 0.000 0.222 142 S C 1.051 175.626 174.600 -0.042 0.000 0.985 142 S CA 0.344 58.515 58.200 -0.049 0.000 0.921 142 S CB 0.472 63.664 63.200 -0.013 0.000 0.772 142 S HN 0.294 nan 8.310 nan 0.000 0.529 143 A N 2.232 125.017 122.820 -0.060 0.000 3.106 143 A HA 0.440 4.759 4.320 -0.002 0.000 0.306 143 A C -1.597 175.994 177.584 0.013 0.000 1.192 143 A CA -1.152 50.901 52.037 0.027 0.000 0.994 143 A CB -0.028 19.110 19.000 0.229 0.000 1.107 143 A HN 0.169 nan 8.150 nan 0.000 0.585 144 P HA -0.139 nan 4.420 nan 0.000 0.223 144 P C 1.344 178.655 177.300 0.018 0.000 1.144 144 P CA 1.450 64.539 63.100 -0.019 0.000 0.783 144 P CB 0.289 31.971 31.700 -0.031 0.000 0.771 145 S N -1.234 114.487 115.700 0.034 0.000 2.470 145 S HA 0.085 4.554 4.470 -0.002 0.000 0.225 145 S C 0.985 175.636 174.600 0.085 0.000 1.006 145 S CA -0.152 58.074 58.200 0.042 0.000 0.934 145 S CB -0.456 62.758 63.200 0.022 0.000 0.778 145 S HN -0.060 nan 8.310 nan 0.000 0.517 146 I N 2.947 123.612 120.570 0.159 0.000 2.385 146 I HA 0.361 4.530 4.170 -0.002 0.000 0.294 146 I C -2.449 173.848 176.117 0.301 0.000 0.988 146 I CA -2.675 58.773 61.300 0.248 0.000 1.265 146 I CB 0.859 39.092 38.000 0.389 0.000 1.388 146 I HN -0.036 nan 8.210 nan 0.000 0.480 147 P HA -0.029 nan 4.420 nan 0.000 0.264 147 P C 0.555 178.072 177.300 0.361 0.000 1.179 147 P CA -0.068 63.156 63.100 0.207 0.000 0.763 147 P CB 0.605 32.377 31.700 0.119 0.000 0.806 148 K N 2.823 123.359 120.400 0.227 0.000 2.020 148 K HA -0.206 4.113 4.320 -0.002 0.000 0.212 148 K C 1.626 178.477 176.600 0.418 0.000 1.050 148 K CA 1.977 58.404 56.287 0.233 0.000 0.929 148 K CB -0.475 32.118 32.500 0.155 0.000 0.714 148 K HN 0.479 nan 8.250 nan 0.000 0.443 149 E N 0.656 121.046 120.200 0.317 0.000 2.204 149 E HA -0.124 4.224 4.350 -0.002 0.000 0.195 149 E C 0.734 177.597 176.600 0.439 0.000 0.990 149 E CA 0.985 57.576 56.400 0.318 0.000 0.821 149 E CB -0.211 29.398 29.700 -0.152 0.000 0.750 149 E HN 0.495 nan 8.360 nan 0.000 0.477 150 N N 0.040 118.937 118.700 0.329 0.000 3.170 150 N HA 0.138 4.876 4.740 -0.002 0.000 0.305 150 N C -1.155 174.338 175.510 -0.029 0.000 1.499 150 N CA -0.160 52.997 53.050 0.179 0.000 1.110 150 N CB 0.150 38.660 38.487 0.039 0.000 1.390 150 N HN -0.110 nan 8.380 nan 0.000 0.508 151 F N 0.571 120.673 119.950 0.253 0.000 2.605 151 F HA 0.355 4.880 4.527 -0.002 0.000 0.320 151 F C -0.318 175.601 175.800 0.197 0.000 1.159 151 F CA -0.675 57.443 58.000 0.197 0.000 0.999 151 F CB 2.135 41.231 39.000 0.160 0.000 1.258 151 F HN 0.232 nan 8.300 nan 0.000 0.464 152 S N 1.072 116.955 115.700 0.304 0.000 2.570 152 S HA 0.851 5.320 4.470 -0.002 0.000 0.270 152 S C -0.701 173.997 174.600 0.162 0.000 1.149 152 S CA -0.903 57.431 58.200 0.223 0.000 0.837 152 S CB 1.367 64.725 63.200 0.264 0.000 1.124 152 S HN 1.061 nan 8.310 nan 0.000 0.465 153 C N 1.001 120.389 119.300 0.146 0.000 2.564 153 C HA 0.908 5.367 4.460 -0.002 0.000 0.381 153 C C -0.153 174.898 174.990 0.102 0.000 1.297 153 C CA -1.049 58.003 59.018 0.056 0.000 1.846 153 C CB -0.017 27.718 27.740 -0.008 0.000 2.198 153 C HN 1.040 nan 8.230 nan 0.000 0.507 154 L N 1.785 122.988 121.223 -0.034 0.000 2.275 154 L HA 0.533 4.872 4.340 -0.002 0.000 0.288 154 L C 1.130 177.992 176.870 -0.013 0.000 1.046 154 L CA 0.713 55.562 54.840 0.016 0.000 0.805 154 L CB 1.444 43.443 42.059 -0.101 0.000 1.193 154 L HN 1.104 nan 8.230 nan 0.000 0.426 155 T N -0.305 114.292 114.554 0.072 0.000 3.009 155 T HA 0.122 4.471 4.350 -0.002 0.000 0.267 155 T C 1.588 176.342 174.700 0.089 0.000 0.942 155 T CA -0.108 62.036 62.100 0.074 0.000 0.883 155 T CB -0.107 68.791 68.868 0.049 0.000 1.192 155 T HN 0.478 nan 8.240 nan 0.000 0.524 156 R N 1.061 121.594 120.500 0.055 0.000 2.139 156 R HA 0.016 4.355 4.340 -0.002 0.000 0.243 156 R C 2.038 178.392 176.300 0.090 0.000 1.145 156 R CA 1.171 57.282 56.100 0.019 0.000 0.976 156 R CB -0.964 29.322 30.300 -0.023 0.000 0.866 156 R HN 0.408 nan 8.270 nan 0.000 0.449 157 L N 0.347 121.622 121.223 0.086 0.000 2.017 157 L HA -0.130 4.208 4.340 -0.002 0.000 0.208 157 L C 1.221 178.163 176.870 0.120 0.000 1.073 157 L CA 2.040 56.936 54.840 0.094 0.000 0.745 157 L CB -0.619 41.486 42.059 0.077 0.000 0.894 157 L HN 0.170 nan 8.230 nan 0.000 0.432 158 D N -1.643 118.843 120.400 0.144 0.000 2.178 158 D HA -0.223 4.416 4.640 -0.002 0.000 0.202 158 D C 1.987 178.344 176.300 0.095 0.000 0.974 158 D CA 1.537 55.598 54.000 0.103 0.000 0.841 158 D CB -0.082 40.773 40.800 0.091 0.000 0.953 158 D HN 0.651 nan 8.370 nan 0.000 0.478 159 H N 0.547 119.626 119.070 0.014 0.000 2.389 159 H HA -0.022 4.533 4.556 -0.002 0.000 0.299 159 H C 1.662 177.004 175.328 0.024 0.000 1.081 159 H CA 1.430 57.481 56.048 0.006 0.000 1.345 159 H CB 0.315 30.070 29.762 -0.011 0.000 1.393 159 H HN -0.075 nan 8.280 nan 0.000 0.520 160 N N 0.264 119.115 118.700 0.252 0.000 2.270 160 N HA -0.070 4.669 4.740 -0.002 0.000 0.181 160 N C 1.843 177.415 175.510 0.104 0.000 1.016 160 N CA 0.724 53.880 53.050 0.177 0.000 0.870 160 N CB -0.137 38.428 38.487 0.130 0.000 0.979 160 N HN 0.417 nan 8.380 nan 0.000 0.431 161 R N 0.762 121.314 120.500 0.087 0.000 2.066 161 R HA 0.032 4.371 4.340 -0.002 0.000 0.232 161 R C 2.190 178.541 176.300 0.085 0.000 1.131 161 R CA 1.274 57.415 56.100 0.069 0.000 0.955 161 R CB -0.393 29.933 30.300 0.043 0.000 0.851 161 R HN 0.152 nan 8.270 nan 0.000 0.432 162 A N 1.758 124.619 122.820 0.068 0.000 1.903 162 A HA -0.257 4.061 4.320 -0.002 0.000 0.219 162 A C 1.976 179.691 177.584 0.220 0.000 1.191 162 A CA 1.758 53.893 52.037 0.163 0.000 0.638 162 A CB -0.414 18.627 19.000 0.067 0.000 0.823 162 A HN 0.246 nan 8.150 nan 0.000 0.451 163 K N -0.685 119.760 120.400 0.076 0.000 2.097 163 K HA -0.058 4.261 4.320 -0.002 0.000 0.206 163 K C 2.270 178.910 176.600 0.066 0.000 1.049 163 K CA 1.103 57.413 56.287 0.039 0.000 0.933 163 K CB -0.297 32.215 32.500 0.020 0.000 0.717 163 K HN 0.476 nan 8.250 nan 0.000 0.442 164 A N 0.990 123.863 122.820 0.087 0.000 1.968 164 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 164 A C 2.039 179.688 177.584 0.109 0.000 1.169 164 A CA 1.053 53.140 52.037 0.082 0.000 0.638 164 A CB -0.186 18.860 19.000 0.077 0.000 0.812 164 A HN 0.149 nan 8.150 nan 0.000 0.446 165 Q N -0.131 119.778 119.800 0.182 0.000 2.079 165 Q HA -0.078 4.261 4.340 -0.002 0.000 0.200 165 Q C 2.141 178.266 176.000 0.208 0.000 0.974 165 Q CA 1.058 57.026 55.803 0.275 0.000 0.840 165 Q CB -0.398 28.646 28.738 0.510 0.000 0.898 165 Q HN 0.666 nan 8.270 nan 0.000 0.430 166 I N 0.382 121.024 120.570 0.120 0.000 2.142 166 I HA -0.233 3.936 4.170 -0.002 0.000 0.240 166 I C 2.250 178.360 176.117 -0.012 0.000 1.078 166 I CA 1.230 62.527 61.300 -0.006 0.000 1.343 166 I CB -1.287 36.660 38.000 -0.087 0.000 1.046 166 I HN 0.052 nan 8.210 nan 0.000 0.405 167 A N 1.454 124.277 122.820 0.004 0.000 1.903 167 A HA -0.235 4.083 4.320 -0.002 0.000 0.219 167 A C 2.400 179.976 177.584 -0.013 0.000 1.191 167 A CA 1.777 53.810 52.037 -0.006 0.000 0.638 167 A CB -1.079 17.927 19.000 0.009 0.000 0.823 167 A HN 0.400 nan 8.150 nan 0.000 0.451 168 L N -0.914 120.315 121.223 0.009 0.000 1.990 168 L HA -0.293 4.046 4.340 -0.002 0.000 0.213 168 L C 2.611 179.450 176.870 -0.052 0.000 1.072 168 L CA 2.195 57.033 54.840 -0.004 0.000 0.755 168 L CB -0.526 41.550 42.059 0.030 0.000 0.889 168 L HN 0.446 nan 8.230 nan 0.000 0.432 169 K N 0.637 120.987 120.400 -0.084 0.000 2.015 169 K HA -0.197 4.122 4.320 -0.002 0.000 0.216 169 K C 1.798 178.297 176.600 -0.167 0.000 1.052 169 K CA 1.871 58.038 56.287 -0.201 0.000 0.937 169 K CB -0.386 31.906 32.500 -0.346 0.000 0.719 169 K HN 0.227 nan 8.250 nan 0.000 0.446 170 L N -1.005 120.145 121.223 -0.122 0.000 2.558 170 L HA 0.248 4.587 4.340 -0.002 0.000 0.225 170 L C 1.083 177.910 176.870 -0.070 0.000 1.128 170 L CA 0.245 55.026 54.840 -0.098 0.000 0.868 170 L CB -0.207 41.801 42.059 -0.084 0.000 1.006 170 L HN 0.567 nan 8.230 nan 0.000 0.454 171 G N 1.215 109.978 108.800 -0.061 0.000 2.225 171 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.264 171 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.264 171 G C 0.144 175.025 174.900 -0.032 0.000 1.060 171 G CA 0.332 45.406 45.100 -0.044 0.000 0.833 171 G HN 0.269 nan 8.290 nan 0.000 0.498 172 V N -4.084 115.812 119.914 -0.029 0.000 3.417 172 V HA 0.967 5.085 4.120 -0.002 0.000 0.297 172 V C 0.641 176.727 176.094 -0.013 0.000 1.271 172 V CA -0.165 62.122 62.300 -0.021 0.000 1.012 172 V CB 1.333 33.142 31.823 -0.024 0.000 1.241 172 V HN 0.423 nan 8.190 nan 0.000 0.477 173 T N -0.053 114.496 114.554 -0.009 0.000 2.925 173 T HA 0.399 4.748 4.350 -0.002 0.000 0.285 173 T C 1.146 175.847 174.700 0.001 0.000 1.021 173 T CA 0.337 62.436 62.100 -0.002 0.000 1.042 173 T CB 1.403 70.272 68.868 0.001 0.000 1.037 173 T HN 1.130 nan 8.240 nan 0.000 0.481 174 S N 2.002 117.708 115.700 0.010 0.000 2.469 174 S HA -0.094 4.374 4.470 -0.002 0.000 0.238 174 S C 1.105 175.713 174.600 0.013 0.000 0.998 174 S CA 0.840 59.050 58.200 0.016 0.000 0.957 174 S CB -0.148 63.070 63.200 0.031 0.000 0.764 174 S HN 0.682 nan 8.310 nan 0.000 0.514 175 D N 1.512 121.917 120.400 0.009 0.000 2.363 175 D HA 0.071 4.710 4.640 -0.002 0.000 0.226 175 D C 0.610 176.908 176.300 -0.003 0.000 1.020 175 D CA 0.437 54.440 54.000 0.006 0.000 0.892 175 D CB -0.160 40.643 40.800 0.005 0.000 0.900 175 D HN 0.342 nan 8.370 nan 0.000 0.531 176 D N -0.441 119.954 120.400 -0.007 0.000 2.350 176 D HA 0.025 4.663 4.640 -0.002 0.000 0.213 176 D C 0.001 176.289 176.300 -0.021 0.000 1.031 176 D CA 0.222 54.213 54.000 -0.013 0.000 0.861 176 D CB 1.073 41.865 40.800 -0.015 0.000 0.926 176 D HN -0.018 nan 8.370 nan 0.000 0.520 177 V N 1.922 121.823 119.914 -0.021 0.000 2.311 177 V HA 0.242 4.361 4.120 -0.002 0.000 0.275 177 V C 0.375 176.442 176.094 -0.046 0.000 1.022 177 V CA -0.729 61.550 62.300 -0.034 0.000 0.830 177 V CB 1.548 33.352 31.823 -0.032 0.000 1.012 177 V HN -0.182 nan 8.190 nan 0.000 0.452 178 K N 2.890 123.249 120.400 -0.068 0.000 2.132 178 K HA 0.474 4.793 4.320 -0.002 0.000 0.241 178 K C 0.384 176.885 176.600 -0.164 0.000 1.000 178 K CA -0.882 55.334 56.287 -0.117 0.000 0.911 178 K CB 0.496 32.909 32.500 -0.145 0.000 1.093 178 K HN 0.595 nan 8.250 nan 0.000 0.460 179 N N -0.560 117.954 118.700 -0.311 0.000 2.701 179 N HA -0.174 4.565 4.740 -0.002 0.000 0.250 179 N C -0.531 174.952 175.510 -0.046 0.000 1.046 179 N CA 0.457 53.241 53.050 -0.443 0.000 0.733 179 N CB -1.780 36.190 38.487 -0.861 0.000 0.973 179 N HN 0.207 nan 8.380 nan 0.000 0.541 180 V N 0.668 120.509 119.914 -0.123 0.000 2.811 180 V HA 0.208 4.327 4.120 -0.002 0.000 0.302 180 V C 1.139 177.180 176.094 -0.088 0.000 1.063 180 V CA 0.078 62.287 62.300 -0.151 0.000 1.088 180 V CB 1.011 32.619 31.823 -0.357 0.000 0.982 180 V HN 0.167 nan 8.190 nan 0.000 0.485 181 I N 4.781 125.302 120.570 -0.081 0.000 2.447 181 I HA 0.430 4.599 4.170 -0.002 0.000 0.287 181 I C -0.831 175.119 176.117 -0.277 0.000 1.023 181 I CA -0.410 60.775 61.300 -0.191 0.000 1.083 181 I CB 1.885 39.651 38.000 -0.389 0.000 1.245 181 I HN 0.375 nan 8.210 nan 0.000 0.434 182 I N 5.442 125.879 120.570 -0.222 0.000 2.321 182 I HA 0.281 4.450 4.170 -0.002 0.000 0.291 182 I C -0.946 175.032 176.117 -0.232 0.000 0.998 182 I CA 0.107 61.313 61.300 -0.157 0.000 1.227 182 I CB 0.751 38.729 38.000 -0.038 0.000 1.368 182 I HN 0.406 nan 8.210 nan 0.000 0.466 183 W N 5.652 126.861 121.300 -0.151 0.000 2.551 183 W HA 0.679 5.338 4.660 -0.002 0.000 0.330 183 W C 0.882 177.140 176.519 -0.435 0.000 1.063 183 W CA 0.211 57.408 57.345 -0.245 0.000 1.222 183 W CB 1.500 30.922 29.460 -0.063 0.000 1.349 183 W HN 0.845 nan 8.180 nan 0.000 0.536 184 G N 1.925 110.255 108.800 -0.784 0.000 2.496 184 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.243 184 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.243 184 G C -0.401 174.149 174.900 -0.583 0.000 1.176 184 G CA -0.451 43.935 45.100 -1.191 0.000 0.940 184 G HN 0.584 nan 8.290 nan 0.000 0.573 185 N N 0.544 119.059 118.700 -0.309 0.000 2.525 185 N HA 0.390 5.129 4.740 -0.002 0.000 0.271 185 N C 0.257 175.732 175.510 -0.058 0.000 1.194 185 N CA 0.083 53.054 53.050 -0.131 0.000 0.964 185 N CB 0.683 39.124 38.487 -0.076 0.000 1.126 185 N HN 0.795 nan 8.380 nan 0.000 0.452 186 H N 1.084 120.102 119.070 -0.088 0.000 3.198 186 H HA 0.298 4.853 4.556 -0.002 0.000 0.255 186 H C -0.129 175.169 175.328 -0.050 0.000 1.729 186 H CA 0.318 56.329 56.048 -0.061 0.000 1.495 186 H CB -0.431 29.306 29.762 -0.042 0.000 1.807 186 H HN 0.504 nan 8.280 nan 0.000 0.554 187 S N 0.821 116.381 115.700 -0.233 0.000 3.070 187 S HA 0.167 4.636 4.470 -0.002 0.000 0.320 187 S C 0.948 175.433 174.600 -0.191 0.000 1.215 187 S CA -0.170 57.897 58.200 -0.222 0.000 0.956 187 S CB 0.357 63.495 63.200 -0.103 0.000 1.337 187 S HN 0.354 nan 8.310 nan 0.000 0.639 188 S N 0.754 116.376 115.700 -0.130 0.000 2.555 188 S HA 0.052 4.521 4.470 -0.002 0.000 0.230 188 S C 1.451 176.000 174.600 -0.085 0.000 0.978 188 S CA 1.107 59.247 58.200 -0.101 0.000 0.934 188 S CB -0.892 62.264 63.200 -0.074 0.000 0.766 188 S HN 1.133 nan 8.310 nan 0.000 0.533 189 T N -0.160 114.343 114.554 -0.084 0.000 3.054 189 T HA 0.152 4.501 4.350 -0.002 0.000 0.255 189 T C 0.483 175.151 174.700 -0.054 0.000 1.035 189 T CA -0.720 61.339 62.100 -0.069 0.000 0.941 189 T CB -0.448 68.381 68.868 -0.064 0.000 1.026 189 T HN 0.606 nan 8.240 nan 0.000 0.533 190 Q N 1.037 120.798 119.800 -0.066 0.000 2.333 190 Q HA 0.025 4.364 4.340 -0.002 0.000 0.299 190 Q C -0.778 175.268 176.000 0.078 0.000 1.067 190 Q CA -0.256 55.529 55.803 -0.031 0.000 0.943 190 Q CB 0.089 28.784 28.738 -0.073 0.000 1.233 190 Q HN 0.659 nan 8.270 nan 0.000 0.401 191 Y N 3.568 123.869 120.300 0.001 0.000 2.587 191 Y HA 0.340 4.889 4.550 -0.002 0.000 0.328 191 Y C -2.387 173.603 175.900 0.150 0.000 0.980 191 Y CA -3.220 54.921 58.100 0.069 0.000 1.272 191 Y CB 1.433 39.935 38.460 0.071 0.000 1.094 191 Y HN 0.550 nan 8.280 nan 0.000 0.503 192 P HA 0.019 nan 4.420 nan 0.000 0.274 192 P C -1.023 176.061 177.300 -0.360 0.000 1.291 192 P CA 0.348 63.327 63.100 -0.202 0.000 0.815 192 P CB 0.538 32.086 31.700 -0.254 0.000 0.897 193 D N 3.216 123.367 120.400 -0.416 0.000 2.329 193 D HA 0.122 4.761 4.640 -0.002 0.000 0.232 193 D C 0.642 176.952 176.300 0.016 0.000 1.088 193 D CA -0.508 53.287 54.000 -0.341 0.000 0.835 193 D CB 1.086 41.773 40.800 -0.187 0.000 1.078 193 D HN 0.101 nan 8.370 nan 0.000 0.495 194 V N 1.807 121.793 119.914 0.121 0.000 3.121 194 V HA 0.304 4.423 4.120 -0.002 0.000 0.344 194 V C 0.805 177.064 176.094 0.275 0.000 1.390 194 V CA -0.165 62.213 62.300 0.130 0.000 1.177 194 V CB -0.630 31.172 31.823 -0.034 0.000 1.163 194 V HN 0.294 nan 8.190 nan 0.000 0.484 195 N N 0.935 119.771 118.700 0.227 0.000 2.520 195 N HA -0.002 4.736 4.740 -0.002 0.000 0.185 195 N C 1.137 176.489 175.510 -0.264 0.000 1.068 195 N CA 1.212 54.238 53.050 -0.040 0.000 0.911 195 N CB -0.128 38.170 38.487 -0.314 0.000 0.961 195 N HN 0.677 nan 8.380 nan 0.000 0.446 196 H N -1.584 117.625 119.070 0.232 0.000 2.662 196 H HA 0.416 4.971 4.556 -0.002 0.000 0.268 196 H C -0.073 175.358 175.328 0.172 0.000 1.152 196 H CA -0.274 55.910 56.048 0.227 0.000 1.072 196 H CB 0.242 30.195 29.762 0.319 0.000 1.660 196 H HN 0.075 nan 8.280 nan 0.000 0.584 197 A N 1.311 124.240 122.820 0.181 0.000 2.264 197 A HA 0.578 4.897 4.320 -0.002 0.000 0.304 197 A C 0.145 177.758 177.584 0.050 0.000 1.100 197 A CA -0.436 51.646 52.037 0.076 0.000 0.839 197 A CB 1.306 20.319 19.000 0.020 0.000 1.121 197 A HN 0.012 nan 8.150 nan 0.000 0.496 198 K N -0.549 119.851 120.400 0.000 0.000 2.444 198 K HA 0.758 5.076 4.320 -0.002 0.000 0.252 198 K C -1.532 175.057 176.600 -0.019 0.000 0.993 198 K CA -0.654 55.633 56.287 -0.001 0.000 0.847 198 K CB 1.935 34.431 32.500 -0.007 0.000 1.340 198 K HN 0.505 nan 8.250 nan 0.000 0.446 199 V N 0.419 120.324 119.914 -0.015 0.000 2.752 199 V HA 0.279 4.398 4.120 -0.002 0.000 0.302 199 V C -0.437 175.648 176.094 -0.016 0.000 1.133 199 V CA -1.129 61.157 62.300 -0.022 0.000 0.919 199 V CB 2.043 33.849 31.823 -0.028 0.000 1.026 199 V HN 0.639 nan 8.190 nan 0.000 0.429 200 K N 3.947 124.337 120.400 -0.016 0.000 2.436 200 K HA 0.476 4.795 4.320 -0.002 0.000 0.282 200 K C -1.134 175.458 176.600 -0.014 0.000 1.044 200 K CA 0.124 56.404 56.287 -0.013 0.000 1.028 200 K CB 0.270 32.763 32.500 -0.013 0.000 0.919 200 K HN 0.590 nan 8.250 nan 0.000 0.474 201 L N 4.592 125.808 121.223 -0.011 0.000 2.386 201 L HA 0.235 4.574 4.340 -0.002 0.000 0.271 201 L C 0.521 177.385 176.870 -0.010 0.000 0.993 201 L CA -0.587 54.245 54.840 -0.013 0.000 0.819 201 L CB 1.822 43.872 42.059 -0.015 0.000 1.294 201 L HN 0.986 nan 8.230 nan 0.000 0.414 202 Q N 1.658 121.451 119.800 -0.010 0.000 1.669 202 Q HA -0.336 4.003 4.340 -0.002 0.000 0.383 202 Q C 0.309 176.305 176.000 -0.006 0.000 0.879 202 Q CA 1.908 57.706 55.803 -0.008 0.000 0.787 202 Q CB -0.690 28.044 28.738 -0.006 0.000 3.896 202 Q HN 0.853 nan 8.270 nan 0.000 0.687 203 A N 1.104 123.921 122.820 -0.004 0.000 2.713 203 A HA 0.356 4.674 4.320 -0.002 0.000 0.296 203 A C -0.539 177.045 177.584 -0.001 0.000 1.255 203 A CA 0.376 52.411 52.037 -0.003 0.000 0.955 203 A CB -0.040 18.959 19.000 -0.002 0.000 1.149 203 A HN 0.324 nan 8.150 nan 0.000 0.538 204 K N 0.047 120.446 120.400 -0.002 0.000 2.375 204 K HA 0.591 4.910 4.320 -0.002 0.000 0.249 204 K C -0.718 175.882 176.600 -0.000 0.000 0.942 204 K CA -0.697 55.590 56.287 0.001 0.000 0.806 204 K CB 1.542 34.044 32.500 0.002 0.000 1.227 204 K HN 0.175 nan 8.250 nan 0.000 0.430 205 E N 3.231 123.433 120.200 0.003 0.000 2.063 205 E HA 0.110 4.459 4.350 -0.002 0.000 0.265 205 E C -0.470 176.136 176.600 0.009 0.000 0.919 205 E CA -0.890 55.512 56.400 0.003 0.000 0.756 205 E CB 1.692 31.392 29.700 0.001 0.000 1.120 205 E HN 0.476 nan 8.360 nan 0.000 0.414 206 V N 4.133 124.052 119.914 0.008 0.000 2.283 206 V HA 0.336 4.455 4.120 -0.002 0.000 0.239 206 V C 0.784 176.894 176.094 0.028 0.000 1.035 206 V CA 1.814 64.123 62.300 0.015 0.000 1.018 206 V CB -0.124 31.704 31.823 0.009 0.000 0.658 206 V HN 0.982 nan 8.190 nan 0.000 0.459 207 G N -1.571 107.245 108.800 0.027 0.000 2.873 207 G HA2 0.012 3.971 3.960 -0.002 0.000 0.507 207 G HA3 0.012 3.971 3.960 -0.002 0.000 0.507 207 G C -0.231 174.701 174.900 0.052 0.000 1.440 207 G CA -0.224 44.907 45.100 0.052 0.000 1.016 207 G HN 0.424 nan 8.290 nan 0.000 0.615 208 V N 2.019 121.961 119.914 0.046 0.000 2.278 208 V HA -0.301 3.818 4.120 -0.002 0.000 0.251 208 V C 2.356 178.425 176.094 -0.040 0.000 1.062 208 V CA 2.776 65.065 62.300 -0.019 0.000 1.038 208 V CB -0.892 30.891 31.823 -0.067 0.000 0.646 208 V HN 0.759 nan 8.190 nan 0.000 0.447 209 Y N -0.015 120.271 120.300 -0.024 0.000 2.200 209 Y HA -0.169 4.380 4.550 -0.002 0.000 0.290 209 Y C 2.649 178.542 175.900 -0.012 0.000 1.137 209 Y CA 1.872 59.962 58.100 -0.016 0.000 1.163 209 Y CB -0.203 38.248 38.460 -0.015 0.000 0.988 209 Y HN 0.250 nan 8.280 nan 0.000 0.518 210 E N -0.103 120.182 120.200 0.142 0.000 2.049 210 E HA -0.295 4.054 4.350 -0.002 0.000 0.198 210 E C 2.373 178.994 176.600 0.035 0.000 1.007 210 E CA 1.151 57.596 56.400 0.075 0.000 0.809 210 E CB -0.240 29.492 29.700 0.054 0.000 0.749 210 E HN 0.457 nan 8.360 nan 0.000 0.450 211 A N 0.420 123.249 122.820 0.014 0.000 1.865 211 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 211 A C 2.428 179.984 177.584 -0.046 0.000 1.191 211 A CA 1.556 53.581 52.037 -0.020 0.000 0.623 211 A CB -0.771 18.211 19.000 -0.031 0.000 0.826 211 A HN 0.204 nan 8.150 nan 0.000 0.444 212 V N -0.190 119.686 119.914 -0.063 0.000 2.515 212 V HA -0.224 3.895 4.120 -0.002 0.000 0.250 212 V C 1.192 177.248 176.094 -0.064 0.000 1.058 212 V CA 1.971 64.215 62.300 -0.093 0.000 1.064 212 V CB -0.912 30.846 31.823 -0.108 0.000 0.675 212 V HN 0.769 nan 8.190 nan 0.000 0.461 213 K N -0.051 120.338 120.400 -0.019 0.000 3.104 213 K HA -0.256 4.063 4.320 -0.002 0.000 0.285 213 K C 0.072 176.677 176.600 0.008 0.000 1.136 213 K CA 1.217 57.506 56.287 0.003 0.000 0.842 213 K CB -1.123 31.371 32.500 -0.010 0.000 1.217 213 K HN 0.574 nan 8.250 nan 0.000 0.467 214 D N 0.034 120.443 120.400 0.016 0.000 2.429 214 D HA 0.189 4.828 4.640 -0.002 0.000 0.255 214 D C -0.015 176.353 176.300 0.114 0.000 1.257 214 D CA -0.514 53.518 54.000 0.052 0.000 0.890 214 D CB 0.835 41.640 40.800 0.008 0.000 1.267 214 D HN -0.060 nan 8.370 nan 0.000 0.521 215 D N 0.161 120.621 120.400 0.101 0.000 2.133 215 D HA -0.146 4.493 4.640 -0.002 0.000 0.195 215 D C 1.721 178.057 176.300 0.060 0.000 0.997 215 D CA 1.203 55.274 54.000 0.118 0.000 0.840 215 D CB 0.295 41.188 40.800 0.155 0.000 0.947 215 D HN 0.270 nan 8.370 nan 0.000 0.452 216 S N -0.485 115.255 115.700 0.066 0.000 2.368 216 S HA -0.164 4.305 4.470 -0.002 0.000 0.225 216 S C 1.595 176.228 174.600 0.056 0.000 1.030 216 S CA 0.841 59.064 58.200 0.038 0.000 0.999 216 S CB -0.402 62.834 63.200 0.060 0.000 0.844 216 S HN 0.454 nan 8.310 nan 0.000 0.459 217 W N 2.364 123.646 121.300 -0.029 0.000 2.335 217 W HA -0.058 4.602 4.660 -0.001 0.000 0.311 217 W C 1.597 178.135 176.519 0.032 0.000 1.213 217 W CA 1.113 58.453 57.345 -0.007 0.000 1.274 217 W CB -0.510 28.930 29.460 -0.034 0.000 1.148 217 W HN 0.187 nan 8.180 nan 0.000 0.498 218 L N 0.417 121.521 121.223 -0.198 0.000 2.362 218 L HA -0.120 4.219 4.340 -0.002 0.000 0.219 218 L C 1.863 178.656 176.870 -0.128 0.000 1.134 218 L CA 1.254 55.878 54.840 -0.360 0.000 0.807 218 L CB -0.599 41.168 42.059 -0.488 0.000 0.927 218 L HN -0.061 nan 8.230 nan 0.000 0.447 219 K N -0.769 119.530 120.400 -0.168 0.000 2.358 219 K HA 0.193 4.512 4.320 -0.002 0.000 0.197 219 K C 0.983 177.528 176.600 -0.093 0.000 1.025 219 K CA 0.153 56.300 56.287 -0.232 0.000 1.104 219 K CB 0.954 33.103 32.500 -0.585 0.000 0.855 219 K HN 0.287 nan 8.250 nan 0.000 0.531 220 G N 0.547 109.273 108.800 -0.124 0.000 3.088 220 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.197 220 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.197 220 G C 0.405 175.214 174.900 -0.152 0.000 1.611 220 G CA -0.260 44.794 45.100 -0.076 0.000 0.771 220 G HN 0.100 nan 8.290 nan 0.000 0.789 221 E N -0.443 119.672 120.200 -0.142 0.000 2.253 221 E HA -0.228 4.120 4.350 -0.002 0.000 0.202 221 E C 1.925 178.371 176.600 -0.257 0.000 1.014 221 E CA 1.427 57.758 56.400 -0.115 0.000 0.823 221 E CB -0.201 29.534 29.700 0.058 0.000 0.736 221 E HN 0.360 nan 8.360 nan 0.000 0.478 222 F N 0.608 120.069 119.950 -0.816 0.000 2.075 222 F HA -0.181 4.345 4.527 -0.002 0.000 0.297 222 F C 2.047 177.611 175.800 -0.393 0.000 1.113 222 F CA 1.463 58.901 58.000 -0.936 0.000 1.218 222 F CB -0.169 37.891 39.000 -1.568 0.000 0.984 222 F HN -0.049 nan 8.300 nan 0.000 0.472 223 I N 0.402 120.633 120.570 -0.565 0.000 2.264 223 I HA -0.336 3.833 4.170 -0.002 0.000 0.248 223 I C 2.136 178.065 176.117 -0.314 0.000 1.111 223 I CA 1.889 62.922 61.300 -0.444 0.000 1.382 223 I CB -0.613 37.328 38.000 -0.099 0.000 1.060 223 I HN 0.294 nan 8.210 nan 0.000 0.418 224 T N -0.658 113.764 114.554 -0.220 0.000 2.812 224 T HA -0.126 4.223 4.350 -0.002 0.000 0.264 224 T C 1.876 176.500 174.700 -0.126 0.000 1.042 224 T CA 1.714 63.735 62.100 -0.132 0.000 1.140 224 T CB -0.405 68.419 68.868 -0.073 0.000 0.870 224 T HN 0.331 nan 8.240 nan 0.000 0.445 225 T N 2.274 116.747 114.554 -0.135 0.000 2.635 225 T HA -0.127 4.222 4.350 -0.002 0.000 0.267 225 T C 2.191 176.825 174.700 -0.109 0.000 1.040 225 T CA 1.351 63.410 62.100 -0.069 0.000 1.156 225 T CB -0.675 68.206 68.868 0.022 0.000 0.863 225 T HN 0.156 nan 8.240 nan 0.000 0.430 226 V N 1.584 121.357 119.914 -0.234 0.000 2.358 226 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 226 V C 2.549 178.548 176.094 -0.160 0.000 1.047 226 V CA 1.751 63.920 62.300 -0.219 0.000 1.035 226 V CB -0.790 30.799 31.823 -0.390 0.000 0.658 226 V HN 0.540 nan 8.190 nan 0.000 0.452 227 Q N -0.081 119.617 119.800 -0.171 0.000 2.079 227 Q HA -0.247 4.092 4.340 -0.002 0.000 0.200 227 Q C 2.353 178.297 176.000 -0.094 0.000 0.974 227 Q CA 1.740 57.463 55.803 -0.133 0.000 0.840 227 Q CB -0.378 28.282 28.738 -0.129 0.000 0.898 227 Q HN 0.674 nan 8.270 nan 0.000 0.430 228 Q N 1.300 121.056 119.800 -0.073 0.000 2.096 228 Q HA -0.282 4.056 4.340 -0.002 0.000 0.204 228 Q C 1.947 177.932 176.000 -0.026 0.000 0.982 228 Q CA 1.419 57.197 55.803 -0.042 0.000 0.850 228 Q CB -0.029 28.695 28.738 -0.024 0.000 0.901 228 Q HN 0.136 nan 8.270 nan 0.000 0.422 229 R N -0.042 120.444 120.500 -0.023 0.000 2.265 229 R HA -0.242 4.097 4.340 -0.002 0.000 0.256 229 R C 2.105 178.410 176.300 0.009 0.000 1.120 229 R CA 2.576 58.675 56.100 -0.002 0.000 0.956 229 R CB -1.399 28.904 30.300 0.004 0.000 0.925 229 R HN 0.505 nan 8.270 nan 0.000 0.448 230 G N -1.355 107.449 108.800 0.007 0.000 2.418 230 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 230 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 230 G C 1.540 176.452 174.900 0.019 0.000 1.158 230 G CA 1.030 46.144 45.100 0.024 0.000 0.771 230 G HN 0.570 nan 8.290 nan 0.000 0.545 231 A N 1.078 123.903 122.820 0.008 0.000 1.898 231 A HA 0.318 4.636 4.320 -0.002 0.000 0.216 231 A C 2.807 180.398 177.584 0.011 0.000 1.181 231 A CA 2.150 54.191 52.037 0.007 0.000 0.620 231 A CB -0.732 18.267 19.000 -0.001 0.000 0.819 231 A HN 0.741 nan 8.150 nan 0.000 0.442 232 A N -0.472 122.354 122.820 0.010 0.000 1.877 232 A HA -0.019 4.300 4.320 -0.002 0.000 0.216 232 A C 2.195 179.790 177.584 0.018 0.000 1.186 232 A CA 1.788 53.834 52.037 0.015 0.000 0.620 232 A CB -1.022 17.988 19.000 0.017 0.000 0.822 232 A HN 0.415 nan 8.150 nan 0.000 0.443 233 V N -0.158 119.769 119.914 0.021 0.000 2.469 233 V HA -0.251 3.868 4.120 -0.002 0.000 0.251 233 V C 2.313 178.420 176.094 0.022 0.000 1.064 233 V CA 2.033 64.347 62.300 0.024 0.000 1.066 233 V CB -0.602 31.239 31.823 0.029 0.000 0.667 233 V HN 0.560 nan 8.190 nan 0.000 0.461 234 I N -0.183 120.400 120.570 0.021 0.000 2.876 234 I HA -0.121 4.048 4.170 -0.002 0.000 0.264 234 I C 2.439 178.565 176.117 0.016 0.000 1.204 234 I CA 0.792 62.103 61.300 0.019 0.000 1.485 234 I CB -0.142 37.870 38.000 0.020 0.000 1.103 234 I HN 0.243 nan 8.210 nan 0.000 0.446 235 K N 1.944 122.353 120.400 0.015 0.000 2.026 235 K HA -0.132 4.186 4.320 -0.002 0.000 0.208 235 K C 1.868 178.476 176.600 0.013 0.000 1.048 235 K CA 2.230 58.525 56.287 0.013 0.000 0.929 235 K CB -0.423 32.084 32.500 0.013 0.000 0.713 235 K HN 0.232 nan 8.250 nan 0.000 0.439 236 A N 0.463 123.292 122.820 0.015 0.000 1.850 236 A HA 0.054 4.373 4.320 -0.002 0.000 0.212 236 A C 2.333 179.925 177.584 0.014 0.000 1.208 236 A CA 1.170 53.215 52.037 0.014 0.000 0.609 236 A CB -0.627 18.383 19.000 0.016 0.000 0.860 236 A HN 0.333 nan 8.150 nan 0.000 0.448 237 R N -0.923 119.587 120.500 0.016 0.000 2.092 237 R HA -0.146 4.193 4.340 -0.002 0.000 0.231 237 R C 1.082 177.390 176.300 0.013 0.000 1.119 237 R CA 1.726 57.836 56.100 0.016 0.000 0.970 237 R CB -0.112 30.200 30.300 0.020 0.000 0.864 237 R HN 0.514 nan 8.270 nan 0.000 0.440 238 K N -1.931 118.476 120.400 0.013 0.000 3.553 238 K HA -0.175 4.143 4.320 -0.002 0.000 0.303 238 K C -1.248 175.359 176.600 0.011 0.000 1.327 238 K CA 1.166 57.459 56.287 0.011 0.000 0.983 238 K CB -1.111 31.393 32.500 0.008 0.000 1.275 238 K HN 0.151 nan 8.250 nan 0.000 0.453 239 L N 0.645 121.876 121.223 0.014 0.000 2.327 239 L HA 0.463 4.802 4.340 -0.002 0.000 0.258 239 L C 0.133 177.017 176.870 0.023 0.000 1.024 239 L CA -0.585 54.264 54.840 0.016 0.000 0.825 239 L CB 1.774 43.841 42.059 0.013 0.000 1.386 239 L HN 0.224 nan 8.230 nan 0.000 0.417 240 S N -0.769 114.946 115.700 0.025 0.000 2.558 240 S HA -0.113 4.356 4.470 -0.002 0.000 0.297 240 S C 0.639 175.262 174.600 0.037 0.000 1.283 240 S CA -0.216 58.004 58.200 0.033 0.000 1.044 240 S CB 0.266 63.487 63.200 0.035 0.000 0.789 240 S HN 0.588 nan 8.310 nan 0.000 0.500 241 S N 1.842 117.567 115.700 0.041 0.000 3.122 241 S HA 0.356 4.825 4.470 -0.002 0.000 0.249 241 S C 1.577 176.204 174.600 0.045 0.000 1.334 241 S CA -0.105 58.120 58.200 0.043 0.000 1.251 241 S CB -1.399 61.829 63.200 0.047 0.000 1.034 241 S HN 0.857 nan 8.310 nan 0.000 0.478 242 A N 2.509 125.358 122.820 0.048 0.000 1.883 242 A HA -0.154 4.164 4.320 -0.002 0.000 0.217 242 A C 2.075 179.691 177.584 0.053 0.000 1.186 242 A CA 1.671 53.742 52.037 0.056 0.000 0.624 242 A CB -0.592 18.451 19.000 0.072 0.000 0.822 242 A HN 0.717 nan 8.150 nan 0.000 0.444 243 M N 0.694 120.325 119.600 0.052 0.000 2.086 243 M HA -0.171 4.308 4.480 -0.002 0.000 0.261 243 M C 2.260 178.584 176.300 0.041 0.000 1.067 243 M CA 2.547 57.875 55.300 0.047 0.000 1.116 243 M CB -0.342 32.284 32.600 0.044 0.000 1.348 243 M HN 0.551 nan 8.290 nan 0.000 0.407 244 S N 0.628 116.353 115.700 0.041 0.000 2.387 244 S HA 0.046 4.515 4.470 -0.002 0.000 0.226 244 S C 2.109 176.732 174.600 0.038 0.000 1.026 244 S CA 0.829 59.053 58.200 0.040 0.000 0.972 244 S CB -0.838 62.389 63.200 0.044 0.000 0.814 244 S HN 0.606 nan 8.310 nan 0.000 0.477 245 A N 2.203 125.045 122.820 0.037 0.000 1.930 245 A HA 0.371 4.690 4.320 -0.002 0.000 0.217 245 A C 2.512 180.107 177.584 0.017 0.000 1.175 245 A CA 1.539 53.592 52.037 0.028 0.000 0.627 245 A CB -1.431 17.585 19.000 0.025 0.000 0.815 245 A HN 0.798 nan 8.150 nan 0.000 0.443 246 A N -0.232 122.601 122.820 0.022 0.000 1.940 246 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 246 A C 2.154 179.739 177.584 0.002 0.000 1.176 246 A CA 2.035 54.079 52.037 0.012 0.000 0.631 246 A CB -0.400 18.614 19.000 0.024 0.000 0.814 246 A HN 0.349 nan 8.150 nan 0.000 0.446 247 K N 0.196 120.604 120.400 0.014 0.000 2.057 247 K HA -0.065 4.254 4.320 -0.002 0.000 0.207 247 K C 2.100 178.705 176.600 0.008 0.000 1.049 247 K CA 1.543 57.837 56.287 0.011 0.000 0.931 247 K CB -0.564 31.951 32.500 0.024 0.000 0.714 247 K HN 0.379 nan 8.250 nan 0.000 0.440 248 A N 0.738 123.568 122.820 0.017 0.000 1.930 248 A HA -0.067 4.251 4.320 -0.002 0.000 0.217 248 A C 2.329 179.927 177.584 0.024 0.000 1.175 248 A CA 1.067 53.118 52.037 0.024 0.000 0.627 248 A CB -0.376 18.645 19.000 0.034 0.000 0.815 248 A HN 0.287 nan 8.150 nan 0.000 0.443 249 I N -0.777 119.792 120.570 -0.002 0.000 2.202 249 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 249 I C 2.480 178.574 176.117 -0.038 0.000 1.091 249 I CA 1.052 62.335 61.300 -0.029 0.000 1.368 249 I CB -0.282 37.684 38.000 -0.056 0.000 1.058 249 I HN 0.387 nan 8.210 nan 0.000 0.410 250 C N 0.536 119.803 119.300 -0.055 0.000 2.401 250 C HA -0.228 4.231 4.460 -0.002 0.000 0.276 250 C C 2.428 177.371 174.990 -0.078 0.000 1.233 250 C CA 1.114 60.075 59.018 -0.096 0.000 1.753 250 C CB -1.073 26.620 27.740 -0.079 0.000 2.029 250 C HN 0.533 nan 8.230 nan 0.000 0.478 251 D N -1.132 119.254 120.400 -0.024 0.000 2.149 251 D HA -0.104 4.535 4.640 -0.002 0.000 0.201 251 D C 2.014 178.321 176.300 0.012 0.000 0.972 251 D CA 1.069 55.063 54.000 -0.011 0.000 0.835 251 D CB -0.658 40.133 40.800 -0.015 0.000 0.966 251 D HN 0.576 nan 8.370 nan 0.000 0.476 252 H N 1.079 120.101 119.070 -0.080 0.000 2.293 252 H HA -0.074 4.481 4.556 -0.002 0.000 0.300 252 H C 1.994 177.290 175.328 -0.054 0.000 1.082 252 H CA 1.305 57.311 56.048 -0.070 0.000 1.308 252 H CB -0.199 29.524 29.762 -0.065 0.000 1.375 252 H HN -0.049 nan 8.280 nan 0.000 0.495 253 V N 1.343 121.334 119.914 0.127 0.000 2.323 253 V HA -0.174 3.945 4.120 -0.002 0.000 0.244 253 V C 2.842 178.898 176.094 -0.063 0.000 1.041 253 V CA 1.924 64.229 62.300 0.008 0.000 1.025 253 V CB -0.723 30.956 31.823 -0.240 0.000 0.656 253 V HN 0.311 nan 8.190 nan 0.000 0.451 254 R N 0.671 121.089 120.500 -0.138 0.000 2.117 254 R HA -0.237 4.102 4.340 -0.002 0.000 0.243 254 R C 1.818 178.160 176.300 0.071 0.000 1.143 254 R CA 2.356 58.423 56.100 -0.054 0.000 0.968 254 R CB -0.466 29.826 30.300 -0.013 0.000 0.863 254 R HN 0.488 nan 8.270 nan 0.000 0.444 255 D N 0.020 120.451 120.400 0.052 0.000 2.224 255 D HA -0.074 4.564 4.640 -0.002 0.000 0.205 255 D C 1.792 178.135 176.300 0.072 0.000 0.965 255 D CA 1.083 55.121 54.000 0.063 0.000 0.852 255 D CB 0.005 40.805 40.800 0.001 0.000 0.947 255 D HN 0.368 nan 8.370 nan 0.000 0.494 256 I N -0.538 120.088 120.570 0.093 0.000 2.353 256 I HA -0.154 4.015 4.170 -0.002 0.000 0.248 256 I C 2.339 178.494 176.117 0.064 0.000 1.119 256 I CA 0.588 61.960 61.300 0.119 0.000 1.417 256 I CB 0.009 38.134 38.000 0.209 0.000 1.078 256 I HN 0.123 nan 8.210 nan 0.000 0.421 257 W N 0.427 121.615 121.300 -0.188 0.000 2.381 257 W HA -0.172 4.487 4.660 -0.002 0.000 0.301 257 W C 1.822 177.946 176.519 -0.658 0.000 1.205 257 W CA 1.335 58.418 57.345 -0.435 0.000 1.285 257 W CB 0.049 29.156 29.460 -0.588 0.000 1.133 257 W HN 0.120 nan 8.180 nan 0.000 0.521 258 F N -0.480 119.564 119.950 0.157 0.000 2.727 258 F HA 0.353 4.878 4.527 -0.002 0.000 0.302 258 F C 1.193 177.012 175.800 0.032 0.000 1.107 258 F CA 1.065 59.111 58.000 0.075 0.000 1.277 258 F CB -0.292 38.761 39.000 0.088 0.000 1.079 258 F HN -0.118 nan 8.300 nan 0.000 0.594 259 G N 0.333 109.228 108.800 0.159 0.000 2.603 259 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.686 259 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.686 259 G C -0.414 174.549 174.900 0.106 0.000 1.286 259 G CA -0.748 44.416 45.100 0.107 0.000 0.871 259 G HN 0.149 nan 8.290 nan 0.000 0.568 260 T N 1.150 115.752 114.554 0.080 0.000 2.899 260 T HA 0.675 5.024 4.350 -0.002 0.000 0.284 260 T C -2.110 172.626 174.700 0.059 0.000 1.004 260 T CA -0.903 61.237 62.100 0.067 0.000 1.043 260 T CB 1.481 70.389 68.868 0.067 0.000 1.013 260 T HN 0.540 nan 8.240 nan 0.000 0.518 261 P HA 0.315 nan 4.420 nan 0.000 0.274 261 P C -0.271 177.044 177.300 0.026 0.000 1.237 261 P CA -0.515 62.602 63.100 0.028 0.000 0.793 261 P CB 0.365 32.072 31.700 0.011 0.000 0.977 262 E N 0.595 120.808 120.200 0.022 0.000 2.376 262 E HA 0.333 4.682 4.350 -0.002 0.000 0.266 262 E C 1.020 177.630 176.600 0.016 0.000 1.009 262 E CA 1.154 57.569 56.400 0.025 0.000 0.902 262 E CB -0.513 29.201 29.700 0.023 0.000 0.972 262 E HN 0.679 nan 8.360 nan 0.000 0.439 263 G N 3.322 112.141 108.800 0.031 0.000 2.136 263 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.242 263 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.242 263 G C 0.047 174.924 174.900 -0.039 0.000 0.989 263 G CA 0.471 45.584 45.100 0.021 0.000 0.682 263 G HN 0.631 nan 8.290 nan 0.000 0.522 264 E N -0.724 119.458 120.200 -0.030 0.000 2.408 264 E HA 0.786 5.134 4.350 -0.002 0.000 0.275 264 E C -0.547 176.019 176.600 -0.057 0.000 0.935 264 E CA -1.376 54.915 56.400 -0.182 0.000 0.775 264 E CB 1.574 31.195 29.700 -0.131 0.000 1.277 264 E HN 0.689 nan 8.360 nan 0.000 0.455 265 F N 0.874 120.848 119.950 0.040 0.000 2.613 265 F HA 0.737 5.263 4.527 -0.002 0.000 0.314 265 F C -1.049 174.773 175.800 0.036 0.000 1.075 265 F CA -1.131 56.883 58.000 0.024 0.000 0.945 265 F CB 0.742 39.749 39.000 0.012 0.000 1.310 265 F HN 0.282 nan 8.300 nan 0.000 0.467 266 V N -1.302 118.754 119.914 0.236 0.000 3.046 266 V HA 0.856 4.975 4.120 -0.002 0.000 0.316 266 V C -0.579 175.505 176.094 -0.017 0.000 1.104 266 V CA -0.918 61.399 62.300 0.028 0.000 1.006 266 V CB 1.466 33.156 31.823 -0.222 0.000 1.058 266 V HN 0.926 nan 8.190 nan 0.000 0.440 267 S N 3.143 118.778 115.700 -0.109 0.000 2.508 267 S HA 0.814 5.283 4.470 -0.002 0.000 0.284 267 S C -0.453 174.035 174.600 -0.188 0.000 1.192 267 S CA -0.456 57.696 58.200 -0.081 0.000 1.070 267 S CB 0.876 64.110 63.200 0.057 0.000 1.004 267 S HN 0.877 nan 8.310 nan 0.000 0.493 268 M N 2.172 121.668 119.600 -0.173 0.000 2.322 268 M HA 0.440 4.919 4.480 -0.002 0.000 0.285 268 M C -0.333 175.904 176.300 -0.104 0.000 1.119 268 M CA -0.259 54.920 55.300 -0.202 0.000 0.953 268 M CB 1.861 34.266 32.600 -0.324 0.000 1.701 268 M HN 0.812 nan 8.290 nan 0.000 0.479 269 G N 4.686 113.472 108.800 -0.023 0.000 2.358 269 G HA2 0.561 4.520 3.960 -0.002 0.000 0.273 269 G HA3 0.561 4.520 3.960 -0.002 0.000 0.273 269 G C -0.642 174.262 174.900 0.006 0.000 1.215 269 G CA -0.286 44.826 45.100 0.020 0.000 0.910 269 G HN 0.753 nan 8.290 nan 0.000 0.467 270 I N 0.337 120.918 120.570 0.017 0.000 3.567 270 I HA 0.636 4.805 4.170 -0.002 0.000 0.302 270 I C -0.783 175.385 176.117 0.085 0.000 1.158 270 I CA -1.639 59.597 61.300 -0.106 0.000 1.027 270 I CB 1.342 38.886 38.000 -0.761 0.000 1.363 270 I HN 0.286 nan 8.210 nan 0.000 0.480 271 I N 1.745 122.374 120.570 0.097 0.000 2.371 271 I HA 0.252 4.420 4.170 -0.002 0.000 0.290 271 I C 1.380 177.581 176.117 0.141 0.000 1.028 271 I CA 0.318 61.728 61.300 0.185 0.000 1.345 271 I CB 1.245 39.379 38.000 0.223 0.000 1.407 271 I HN 0.723 nan 8.210 nan 0.000 0.501 272 S N 3.424 119.252 115.700 0.212 0.000 2.447 272 S HA -0.061 4.408 4.470 -0.002 0.000 0.233 272 S C 0.515 175.167 174.600 0.087 0.000 1.006 272 S CA 0.154 58.469 58.200 0.192 0.000 0.957 272 S CB -0.855 62.559 63.200 0.355 0.000 0.773 272 S HN 0.733 nan 8.310 nan 0.000 0.507 273 D N 2.591 123.050 120.400 0.099 0.000 2.950 273 D HA 0.352 4.990 4.640 -0.002 0.000 0.265 273 D C 1.100 177.427 176.300 0.045 0.000 1.405 273 D CA 1.618 55.661 54.000 0.071 0.000 0.998 273 D CB -0.765 40.080 40.800 0.075 0.000 1.154 273 D HN 0.571 nan 8.370 nan 0.000 0.586 274 G N 2.630 111.446 108.800 0.027 0.000 2.134 274 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.209 274 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.209 274 G C 0.210 175.099 174.900 -0.018 0.000 0.993 274 G CA -0.206 44.897 45.100 0.004 0.000 0.669 274 G HN 0.750 nan 8.290 nan 0.000 0.519 275 N N -0.703 117.995 118.700 -0.004 0.000 2.479 275 N HA 0.478 5.217 4.740 -0.002 0.000 0.257 275 N C 1.078 176.565 175.510 -0.038 0.000 1.232 275 N CA 0.654 53.704 53.050 0.001 0.000 0.920 275 N CB 1.130 39.706 38.487 0.148 0.000 1.105 275 N HN -0.059 nan 8.380 nan 0.000 0.444 276 S N 0.970 116.571 115.700 -0.165 0.000 2.557 276 S HA 0.151 4.620 4.470 -0.002 0.000 0.223 276 S C -0.001 174.320 174.600 -0.464 0.000 0.969 276 S CA -0.385 57.616 58.200 -0.332 0.000 0.927 276 S CB -0.302 62.603 63.200 -0.491 0.000 0.806 276 S HN 0.604 nan 8.310 nan 0.000 0.489 277 Y N 0.503 120.877 120.300 0.123 0.000 2.497 277 Y HA 0.334 4.882 4.550 -0.002 0.000 0.265 277 Y C 1.835 177.726 175.900 -0.014 0.000 1.111 277 Y CA -0.018 58.129 58.100 0.078 0.000 1.288 277 Y CB 0.175 38.719 38.460 0.141 0.000 1.082 277 Y HN 0.278 nan 8.280 nan 0.000 0.536 278 G N 0.174 109.023 108.800 0.082 0.000 2.131 278 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.201 278 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.201 278 G C -0.571 174.309 174.900 -0.033 0.000 1.000 278 G CA -0.041 45.067 45.100 0.013 0.000 0.680 278 G HN 0.073 nan 8.290 nan 0.000 0.514 279 V N 1.546 121.442 119.914 -0.030 0.000 2.407 279 V HA 0.483 4.602 4.120 -0.002 0.000 0.278 279 V C -1.457 174.596 176.094 -0.068 0.000 1.037 279 V CA -1.880 60.322 62.300 -0.165 0.000 0.900 279 V CB 1.440 32.997 31.823 -0.443 0.000 0.983 279 V HN 0.143 nan 8.190 nan 0.000 0.459 280 P HA 0.024 nan 4.420 nan 0.000 0.264 280 P C -0.402 176.917 177.300 0.032 0.000 1.179 280 P CA 0.182 63.276 63.100 -0.010 0.000 0.763 280 P CB 0.424 32.122 31.700 -0.003 0.000 0.806 281 D N 1.551 121.979 120.400 0.047 0.000 2.358 281 D HA 0.036 4.675 4.640 -0.002 0.000 0.244 281 D C 0.660 177.010 176.300 0.083 0.000 1.163 281 D CA 0.367 54.408 54.000 0.068 0.000 0.945 281 D CB 0.069 40.900 40.800 0.050 0.000 1.152 281 D HN 0.435 nan 8.370 nan 0.000 0.451 282 D N -0.426 120.033 120.400 0.098 0.000 2.907 282 D HA -0.167 4.472 4.640 -0.002 0.000 0.226 282 D C -1.052 175.331 176.300 0.138 0.000 1.141 282 D CA 0.525 54.588 54.000 0.105 0.000 0.779 282 D CB -0.990 39.859 40.800 0.081 0.000 1.095 282 D HN 0.221 nan 8.370 nan 0.000 0.430 283 L N -0.147 121.172 121.223 0.159 0.000 2.319 283 L HA 0.577 4.916 4.340 -0.002 0.000 0.267 283 L C 0.144 177.156 176.870 0.236 0.000 1.011 283 L CA -1.201 53.754 54.840 0.192 0.000 0.818 283 L CB 1.668 43.848 42.059 0.201 0.000 1.316 283 L HN -0.039 nan 8.230 nan 0.000 0.432 284 L N 2.471 123.827 121.223 0.223 0.000 2.360 284 L HA 0.345 4.684 4.340 -0.002 0.000 0.265 284 L C -1.090 175.922 176.870 0.238 0.000 1.066 284 L CA -0.040 54.928 54.840 0.213 0.000 0.929 284 L CB 0.280 42.420 42.059 0.134 0.000 1.306 284 L HN 0.353 nan 8.230 nan 0.000 0.434 285 Y N 1.780 122.184 120.300 0.173 0.000 2.457 285 Y HA 0.493 5.042 4.550 -0.002 0.000 0.333 285 Y C 0.294 176.242 175.900 0.079 0.000 1.119 285 Y CA -0.309 57.844 58.100 0.089 0.000 1.143 285 Y CB 1.914 40.425 38.460 0.086 0.000 1.230 285 Y HN 0.390 nan 8.280 nan 0.000 0.469 286 S N 4.324 119.799 115.700 -0.375 0.000 2.499 286 S HA 0.641 5.110 4.470 -0.002 0.000 0.279 286 S C -1.287 173.198 174.600 -0.191 0.000 1.219 286 S CA -0.186 57.912 58.200 -0.170 0.000 1.062 286 S CB -0.233 62.852 63.200 -0.190 0.000 0.978 286 S HN 0.485 nan 8.310 nan 0.000 0.489 287 F N 3.168 123.028 119.950 -0.151 0.000 2.675 287 F HA 0.610 5.135 4.527 -0.002 0.000 0.324 287 F C -2.378 173.171 175.800 -0.419 0.000 1.106 287 F CA -2.226 55.608 58.000 -0.277 0.000 0.970 287 F CB 1.282 40.245 39.000 -0.061 0.000 1.385 287 F HN 0.329 nan 8.300 nan 0.000 0.489 288 P HA 0.403 nan 4.420 nan 0.000 0.286 288 P C -1.102 176.096 177.300 -0.171 0.000 1.269 288 P CA -0.147 62.749 63.100 -0.340 0.000 0.787 288 P CB 1.621 32.902 31.700 -0.698 0.000 0.920 289 V N 2.805 122.682 119.914 -0.063 0.000 3.114 289 V HA 0.615 4.734 4.120 -0.002 0.000 0.308 289 V C -0.213 175.941 176.094 0.100 0.000 1.168 289 V CA -0.441 61.864 62.300 0.009 0.000 1.015 289 V CB 2.848 34.642 31.823 -0.048 0.000 1.050 289 V HN 0.704 nan 8.190 nan 0.000 0.433 290 T N 1.094 115.728 114.554 0.134 0.000 2.908 290 T HA 0.888 5.237 4.350 -0.002 0.000 0.290 290 T C -0.997 173.791 174.700 0.146 0.000 1.034 290 T CA -0.636 61.551 62.100 0.145 0.000 1.010 290 T CB 2.000 70.952 68.868 0.139 0.000 1.068 290 T HN 0.359 nan 8.240 nan 0.000 0.481 291 I N 1.131 121.770 120.570 0.115 0.000 2.607 291 I HA 0.473 4.642 4.170 -0.002 0.000 0.290 291 I C 0.495 176.649 176.117 0.062 0.000 1.129 291 I CA -0.647 60.715 61.300 0.103 0.000 1.042 291 I CB 2.548 40.609 38.000 0.102 0.000 1.242 291 I HN 0.730 nan 8.210 nan 0.000 0.421 292 K N 2.817 123.235 120.400 0.029 0.000 2.409 292 K HA 0.234 4.553 4.320 -0.002 0.000 0.237 292 K C -0.369 176.217 176.600 -0.023 0.000 1.083 292 K CA 0.094 56.386 56.287 0.008 0.000 0.914 292 K CB 0.522 33.022 32.500 -0.001 0.000 1.300 292 K HN 0.675 nan 8.250 nan 0.000 0.454 293 D N 2.228 122.592 120.400 -0.060 0.000 2.772 293 D HA 0.117 4.755 4.640 -0.002 0.000 0.273 293 D C -0.813 175.394 176.300 -0.156 0.000 1.233 293 D CA -0.076 53.857 54.000 -0.111 0.000 0.984 293 D CB 0.779 41.515 40.800 -0.107 0.000 1.000 293 D HN 0.377 nan 8.370 nan 0.000 0.514 294 K N -0.875 119.437 120.400 -0.147 0.000 3.341 294 K HA -0.122 4.197 4.320 -0.002 0.000 0.305 294 K C -0.504 176.054 176.600 -0.070 0.000 1.270 294 K CA 0.734 56.942 56.287 -0.131 0.000 0.897 294 K CB -2.531 29.816 32.500 -0.254 0.000 1.264 294 K HN 0.351 nan 8.250 nan 0.000 0.468 295 T N 1.495 116.007 114.554 -0.070 0.000 2.809 295 T HA 0.460 4.809 4.350 -0.002 0.000 0.284 295 T C 0.100 174.791 174.700 -0.014 0.000 0.992 295 T CA -0.893 61.126 62.100 -0.136 0.000 0.957 295 T CB 0.906 69.665 68.868 -0.181 0.000 0.942 295 T HN 0.337 nan 8.240 nan 0.000 0.439 296 W N 2.223 123.516 121.300 -0.012 0.000 2.381 296 W HA 0.728 5.386 4.660 -0.002 0.000 0.329 296 W C -0.640 175.866 176.519 -0.022 0.000 1.157 296 W CA -1.074 56.263 57.345 -0.013 0.000 1.240 296 W CB 0.807 30.262 29.460 -0.009 0.000 1.199 296 W HN 0.524 nan 8.180 nan 0.000 0.579 297 K N 3.631 124.272 120.400 0.402 0.000 2.541 297 K HA 0.362 4.681 4.320 -0.002 0.000 0.250 297 K C -0.776 175.968 176.600 0.241 0.000 0.950 297 K CA -0.819 55.638 56.287 0.283 0.000 0.805 297 K CB 1.686 34.249 32.500 0.105 0.000 1.166 297 K HN 0.622 nan 8.250 nan 0.000 0.430 298 I N 3.903 124.605 120.570 0.219 0.000 2.752 298 I HA -0.064 4.105 4.170 -0.002 0.000 0.289 298 I C 0.361 176.513 176.117 0.059 0.000 1.197 298 I CA -0.227 61.114 61.300 0.067 0.000 1.432 298 I CB 0.803 38.788 38.000 -0.026 0.000 1.359 298 I HN 0.296 nan 8.210 nan 0.000 0.571 299 V N 6.982 126.893 119.914 -0.005 0.000 2.585 299 V HA 0.012 4.131 4.120 -0.002 0.000 0.296 299 V C 0.353 176.492 176.094 0.074 0.000 1.035 299 V CA 0.297 62.562 62.300 -0.057 0.000 1.084 299 V CB 0.409 32.021 31.823 -0.353 0.000 0.953 299 V HN 0.706 nan 8.190 nan 0.000 0.483 300 E N 2.130 122.362 120.200 0.052 0.000 2.277 300 E HA 0.630 4.978 4.350 -0.002 0.000 0.266 300 E C 0.650 177.290 176.600 0.066 0.000 0.901 300 E CA -0.012 56.428 56.400 0.068 0.000 0.782 300 E CB 1.840 31.516 29.700 -0.040 0.000 1.228 300 E HN 0.895 nan 8.360 nan 0.000 0.424 301 G N 1.681 110.526 108.800 0.074 0.000 2.132 301 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.234 301 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.234 301 G C -0.058 174.934 174.900 0.154 0.000 0.989 301 G CA -0.256 44.893 45.100 0.082 0.000 0.676 301 G HN 0.351 nan 8.290 nan 0.000 0.522 302 L N 1.468 122.834 121.223 0.239 0.000 2.410 302 L HA 0.274 4.613 4.340 -0.002 0.000 0.273 302 L C -1.450 175.572 176.870 0.253 0.000 1.144 302 L CA -1.621 53.282 54.840 0.106 0.000 0.863 302 L CB 0.507 42.468 42.059 -0.163 0.000 1.140 302 L HN -0.057 nan 8.230 nan 0.000 0.463 303 P HA 0.086 nan 4.420 nan 0.000 0.267 303 P C -0.626 176.874 177.300 0.333 0.000 1.209 303 P CA 0.193 63.462 63.100 0.280 0.000 0.763 303 P CB 0.393 32.229 31.700 0.228 0.000 0.816 304 I N 3.895 124.601 120.570 0.228 0.000 2.359 304 I HA 0.153 4.321 4.170 -0.002 0.000 0.284 304 I C 1.215 177.384 176.117 0.086 0.000 1.018 304 I CA -0.538 60.858 61.300 0.160 0.000 1.173 304 I CB 0.485 38.544 38.000 0.098 0.000 1.326 304 I HN 0.446 nan 8.210 nan 0.000 0.462 305 N N 5.321 124.065 118.700 0.074 0.000 2.328 305 N HA 0.030 4.768 4.740 -0.002 0.000 0.277 305 N C 0.839 176.360 175.510 0.019 0.000 1.286 305 N CA -0.561 52.515 53.050 0.044 0.000 0.949 305 N CB 0.924 39.432 38.487 0.037 0.000 1.136 305 N HN 0.574 nan 8.380 nan 0.000 0.550 306 D N 0.254 120.669 120.400 0.024 0.000 2.092 306 D HA -0.268 4.371 4.640 -0.002 0.000 0.193 306 D C 1.720 178.007 176.300 -0.020 0.000 0.994 306 D CA 1.290 55.293 54.000 0.004 0.000 0.828 306 D CB -0.611 40.205 40.800 0.028 0.000 0.963 306 D HN 0.593 nan 8.370 nan 0.000 0.450 307 F N 1.695 121.590 119.950 -0.091 0.000 2.069 307 F HA -0.220 4.306 4.527 -0.002 0.000 0.298 307 F C 2.758 178.400 175.800 -0.264 0.000 1.113 307 F CA 2.116 60.035 58.000 -0.134 0.000 1.214 307 F CB -0.233 38.727 39.000 -0.067 0.000 0.978 307 F HN -0.083 nan 8.300 nan 0.000 0.474 308 S N 0.238 115.865 115.700 -0.122 0.000 2.353 308 S HA -0.245 4.224 4.470 -0.002 0.000 0.222 308 S C 2.065 176.416 174.600 -0.414 0.000 1.035 308 S CA 1.444 59.492 58.200 -0.254 0.000 1.025 308 S CB -0.488 62.823 63.200 0.184 0.000 0.902 308 S HN 0.362 nan 8.310 nan 0.000 0.440 309 R N 1.019 121.362 120.500 -0.262 0.000 2.103 309 R HA -0.132 4.206 4.340 -0.002 0.000 0.242 309 R C 2.346 178.477 176.300 -0.282 0.000 1.142 309 R CA 1.603 57.554 56.100 -0.248 0.000 0.960 309 R CB -0.207 30.008 30.300 -0.141 0.000 0.858 309 R HN 0.466 nan 8.270 nan 0.000 0.439 310 E N 0.082 120.093 120.200 -0.314 0.000 2.031 310 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 310 E C 1.855 178.215 176.600 -0.399 0.000 0.994 310 E CA 1.176 57.384 56.400 -0.320 0.000 0.800 310 E CB 0.137 29.633 29.700 -0.341 0.000 0.752 310 E HN 0.224 nan 8.360 nan 0.000 0.447 311 K N -0.104 119.917 120.400 -0.632 0.000 2.209 311 K HA -0.112 4.207 4.320 -0.002 0.000 0.204 311 K C 1.995 178.361 176.600 -0.391 0.000 1.048 311 K CA 1.040 56.931 56.287 -0.660 0.000 0.940 311 K CB -0.124 31.642 32.500 -1.222 0.000 0.729 311 K HN 0.296 nan 8.250 nan 0.000 0.451 312 M N 0.258 119.636 119.600 -0.370 0.000 2.506 312 M HA -0.058 4.421 4.480 -0.002 0.000 0.260 312 M C 0.957 177.183 176.300 -0.123 0.000 1.104 312 M CA 0.829 55.997 55.300 -0.220 0.000 1.112 312 M CB 0.014 32.374 32.600 -0.400 0.000 1.401 312 M HN -0.069 nan 8.290 nan 0.000 0.473 313 D N 0.734 121.032 120.400 -0.170 0.000 2.137 313 D HA -0.054 4.584 4.640 -0.002 0.000 0.202 313 D C 1.983 178.236 176.300 -0.078 0.000 0.970 313 D CA 1.008 54.938 54.000 -0.117 0.000 0.837 313 D CB 0.003 40.729 40.800 -0.124 0.000 0.981 313 D HN 0.141 nan 8.370 nan 0.000 0.475 314 L N 0.703 121.861 121.223 -0.108 0.000 2.042 314 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 314 L C 2.462 179.306 176.870 -0.044 0.000 1.076 314 L CA 1.571 56.358 54.840 -0.088 0.000 0.749 314 L CB -1.325 40.654 42.059 -0.134 0.000 0.893 314 L HN 0.070 nan 8.230 nan 0.000 0.432 315 T N -1.622 112.922 114.554 -0.018 0.000 2.985 315 T HA -0.005 4.344 4.350 -0.002 0.000 0.266 315 T C 1.867 176.642 174.700 0.125 0.000 1.076 315 T CA 0.979 63.092 62.100 0.022 0.000 1.135 315 T CB 0.057 68.911 68.868 -0.023 0.000 0.890 315 T HN 0.346 nan 8.240 nan 0.000 0.480 316 A N 1.762 124.699 122.820 0.194 0.000 1.855 316 A HA -0.030 4.289 4.320 -0.002 0.000 0.215 316 A C 2.291 179.919 177.584 0.074 0.000 1.191 316 A CA 1.950 54.094 52.037 0.179 0.000 0.613 316 A CB -0.714 18.302 19.000 0.027 0.000 0.829 316 A HN 0.566 nan 8.150 nan 0.000 0.442 317 K N -0.102 120.313 120.400 0.024 0.000 2.113 317 K HA -0.243 4.076 4.320 -0.002 0.000 0.208 317 K C 2.011 178.614 176.600 0.005 0.000 1.047 317 K CA 1.918 58.207 56.287 0.004 0.000 0.928 317 K CB -0.165 32.325 32.500 -0.017 0.000 0.716 317 K HN 0.671 nan 8.250 nan 0.000 0.446 318 E N 0.431 120.635 120.200 0.007 0.000 2.076 318 E HA -0.144 4.204 4.350 -0.002 0.000 0.190 318 E C 2.237 178.840 176.600 0.004 0.000 0.979 318 E CA 0.498 56.896 56.400 -0.003 0.000 0.807 318 E CB -0.021 29.670 29.700 -0.015 0.000 0.761 318 E HN 0.291 nan 8.360 nan 0.000 0.454 319 L N 1.016 122.259 121.223 0.033 0.000 1.989 319 L HA -0.216 4.123 4.340 -0.002 0.000 0.211 319 L C 2.687 179.572 176.870 0.025 0.000 1.071 319 L CA 1.692 56.557 54.840 0.043 0.000 0.749 319 L CB -0.504 41.628 42.059 0.121 0.000 0.890 319 L HN 0.224 nan 8.230 nan 0.000 0.431 320 A N -0.365 122.479 122.820 0.040 0.000 1.903 320 A HA -0.310 4.008 4.320 -0.002 0.000 0.219 320 A C 2.152 179.733 177.584 -0.004 0.000 1.191 320 A CA 2.293 54.346 52.037 0.026 0.000 0.638 320 A CB -0.684 18.332 19.000 0.026 0.000 0.823 320 A HN 0.567 nan 8.150 nan 0.000 0.451 321 E N -0.555 119.637 120.200 -0.014 0.000 2.150 321 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 321 E C 1.918 178.484 176.600 -0.057 0.000 0.985 321 E CA 1.179 57.561 56.400 -0.029 0.000 0.814 321 E CB -0.196 29.489 29.700 -0.025 0.000 0.752 321 E HN 0.765 nan 8.360 nan 0.000 0.466 322 E N 0.915 121.076 120.200 -0.065 0.000 2.208 322 E HA -0.148 4.200 4.350 -0.002 0.000 0.193 322 E C 1.986 178.461 176.600 -0.208 0.000 0.988 322 E CA 0.583 56.925 56.400 -0.097 0.000 0.828 322 E CB 0.043 29.701 29.700 -0.070 0.000 0.763 322 E HN 0.099 nan 8.360 nan 0.000 0.478 323 K N 1.468 121.731 120.400 -0.228 0.000 2.031 323 K HA -0.207 4.112 4.320 -0.002 0.000 0.205 323 K C 2.137 178.442 176.600 -0.493 0.000 1.049 323 K CA 1.435 57.440 56.287 -0.469 0.000 0.939 323 K CB 0.101 32.510 32.500 -0.152 0.000 0.717 323 K HN -0.122 nan 8.250 nan 0.000 0.438 324 E N 0.331 120.440 120.200 -0.152 0.000 2.085 324 E HA -0.148 4.201 4.350 -0.002 0.000 0.194 324 E C 1.551 178.104 176.600 -0.078 0.000 0.994 324 E CA 2.296 58.675 56.400 -0.035 0.000 0.801 324 E CB -0.373 29.324 29.700 -0.004 0.000 0.743 324 E HN 0.360 nan 8.360 nan 0.000 0.453 325 T N -0.098 114.380 114.554 -0.126 0.000 2.821 325 T HA -0.022 4.327 4.350 -0.002 0.000 0.267 325 T C 1.806 176.452 174.700 -0.090 0.000 1.046 325 T CA 1.220 63.258 62.100 -0.103 0.000 1.139 325 T CB -0.339 68.481 68.868 -0.080 0.000 0.871 325 T HN 0.341 nan 8.240 nan 0.000 0.454 326 A N 1.044 123.728 122.820 -0.227 0.000 2.016 326 A HA 0.146 4.465 4.320 -0.002 0.000 0.217 326 A C 1.671 179.307 177.584 0.086 0.000 1.162 326 A CA 0.666 52.642 52.037 -0.102 0.000 0.662 326 A CB -0.762 18.076 19.000 -0.271 0.000 0.812 326 A HN 0.434 nan 8.150 nan 0.000 0.450 327 F N 0.251 120.260 119.950 0.098 0.000 2.408 327 F HA -0.007 4.519 4.527 -0.002 0.000 0.300 327 F C 2.120 177.962 175.800 0.069 0.000 1.090 327 F CA 0.946 58.991 58.000 0.074 0.000 1.427 327 F CB -0.490 38.538 39.000 0.046 0.000 1.070 327 F HN 0.402 nan 8.300 nan 0.000 0.549 328 E N -1.281 119.040 120.200 0.202 0.000 2.364 328 E HA -0.048 4.301 4.350 -0.002 0.000 0.196 328 E C 1.964 178.658 176.600 0.157 0.000 0.990 328 E CA -0.022 56.451 56.400 0.122 0.000 0.886 328 E CB 0.028 29.748 29.700 0.033 0.000 0.866 328 E HN 0.156 nan 8.360 nan 0.000 0.493 329 F N 1.658 121.654 119.950 0.077 0.000 2.014 329 F HA -0.061 4.464 4.527 -0.002 0.000 0.295 329 F C 0.963 176.815 175.800 0.088 0.000 1.145 329 F CA 0.871 58.910 58.000 0.066 0.000 1.178 329 F CB -0.661 38.370 39.000 0.053 0.000 0.972 329 F HN -0.090 nan 8.300 nan 0.000 0.476 330 L N -0.069 121.370 121.223 0.361 0.000 2.529 330 L HA -0.113 4.226 4.340 -0.002 0.000 0.287 330 L C 1.591 178.561 176.870 0.166 0.000 1.241 330 L CA 0.361 55.345 54.840 0.240 0.000 0.857 330 L CB -0.155 42.083 42.059 0.300 0.000 1.113 330 L HN -0.036 nan 8.230 nan 0.000 0.504 331 S N 0.083 115.845 115.700 0.103 0.000 2.786 331 S HA 0.101 4.570 4.470 -0.002 0.000 0.223 331 S C -0.070 174.552 174.600 0.037 0.000 0.956 331 S CA -0.044 58.195 58.200 0.065 0.000 0.961 331 S CB -0.477 62.751 63.200 0.047 0.000 0.784 331 S HN 0.692 nan 8.310 nan 0.000 0.519 332 S N -0.162 115.556 115.700 0.031 0.000 2.543 332 S HA 0.762 5.231 4.470 -0.002 0.000 0.274 332 S C -0.712 173.873 174.600 -0.024 0.000 1.149 332 S CA -0.751 57.446 58.200 -0.005 0.000 0.866 332 S CB 1.656 64.838 63.200 -0.029 0.000 1.111 332 S HN 0.360 nan 8.310 nan 0.000 0.457 333 A N 0.000 122.805 122.820 -0.025 0.000 2.254 333 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 333 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 333 A CB 0.000 19.003 19.000 0.005 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486