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 3klp_1_X DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHX XXXXXXXXSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA HSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVFG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 R N 1.260 121.762 120.500 0.003 0.000 2.594 2 R HA 0.433 4.772 4.340 -0.001 0.000 0.272 2 R C -0.656 175.660 176.300 0.026 0.000 1.074 2 R CA 0.352 56.446 56.100 -0.010 0.000 1.105 2 R CB 0.297 30.601 30.300 0.006 0.000 1.008 2 R HN 0.352 nan 8.270 nan 0.000 0.472 3 T N 2.651 117.213 114.554 0.014 0.000 2.752 3 T HA 0.110 4.460 4.350 -0.001 0.000 0.295 3 T C 0.008 174.832 174.700 0.206 0.000 0.923 3 T CA -0.305 61.864 62.100 0.114 0.000 1.112 3 T CB 0.440 69.388 68.868 0.133 0.000 0.884 3 T HN 0.176 nan 8.240 nan 0.000 0.525 4 V N 5.900 125.922 119.914 0.179 0.000 2.427 4 V HA 0.243 4.363 4.120 -0.001 0.000 0.268 4 V C 0.268 176.472 176.094 0.183 0.000 1.046 4 V CA -0.483 61.940 62.300 0.206 0.000 0.970 4 V CB 0.650 32.600 31.823 0.213 0.000 1.001 4 V HN 0.607 nan 8.190 nan 0.000 0.476 5 V N 6.765 126.782 119.914 0.171 0.000 2.448 5 V HA 0.512 4.632 4.120 -0.001 0.000 0.295 5 V C -0.299 175.850 176.094 0.092 0.000 1.025 5 V CA -0.578 61.770 62.300 0.080 0.000 0.859 5 V CB 1.826 33.641 31.823 -0.013 0.000 0.988 5 V HN 0.720 nan 8.190 nan 0.000 0.431 6 L N 6.152 127.380 121.223 0.008 0.000 2.322 6 L HA 0.735 5.075 4.340 -0.001 0.000 0.281 6 L C -1.004 175.796 176.870 -0.118 0.000 1.014 6 L CA -0.192 54.629 54.840 -0.032 0.000 0.815 6 L CB 1.382 43.340 42.059 -0.167 0.000 1.247 6 L HN 0.589 nan 8.230 nan 0.000 0.421 7 I N 3.340 123.856 120.570 -0.090 0.000 2.569 7 I HA 0.371 4.540 4.170 -0.001 0.000 0.290 7 I C -0.113 175.947 176.117 -0.095 0.000 1.088 7 I CA -0.513 60.718 61.300 -0.115 0.000 1.047 7 I CB 2.416 40.333 38.000 -0.139 0.000 1.237 7 I HN 0.587 nan 8.210 nan 0.000 0.421 8 T N 1.119 115.620 114.554 -0.089 0.000 2.934 8 T HA 0.632 4.981 4.350 -0.001 0.000 0.283 8 T C 0.711 175.381 174.700 -0.050 0.000 1.005 8 T CA 0.007 62.071 62.100 -0.059 0.000 1.041 8 T CB 1.621 70.460 68.868 -0.049 0.000 1.042 8 T HN 1.204 nan 8.240 nan 0.000 0.505 9 G N 0.276 109.056 108.800 -0.033 0.000 2.353 9 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.294 9 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.294 9 G C 0.487 175.362 174.900 -0.042 0.000 1.077 9 G CA -0.146 44.940 45.100 -0.023 0.000 1.098 9 G HN 1.003 nan 8.290 nan 0.000 0.511 10 C N 0.563 119.827 119.300 -0.059 0.000 2.791 10 C HA 0.256 4.715 4.460 -0.001 0.000 0.270 10 C C 2.778 177.714 174.990 -0.089 0.000 1.257 10 C CA 0.758 59.720 59.018 -0.093 0.000 1.699 10 C CB -0.795 26.864 27.740 -0.134 0.000 1.904 10 C HN 1.014 nan 8.230 nan 0.000 0.603 11 S N 1.386 117.054 115.700 -0.054 0.000 2.419 11 S HA -0.035 4.435 4.470 -0.001 0.000 0.233 11 S C 0.607 175.187 174.600 -0.032 0.000 1.016 11 S CA 1.103 59.277 58.200 -0.043 0.000 0.974 11 S CB -0.303 62.889 63.200 -0.014 0.000 0.786 11 S HN 0.694 nan 8.310 nan 0.000 0.492 12 S N -1.588 114.105 115.700 -0.011 0.000 2.578 12 S HA 0.697 5.167 4.470 -0.001 0.000 0.272 12 S C 0.157 174.798 174.600 0.068 0.000 1.145 12 S CA -0.617 57.603 58.200 0.033 0.000 0.835 12 S CB 0.966 64.189 63.200 0.038 0.000 1.104 12 S HN 1.575 nan 8.310 nan 0.000 0.458 13 G N 1.235 110.128 108.800 0.154 0.000 2.498 13 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.245 13 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.245 13 G C 0.480 175.441 174.900 0.101 0.000 1.204 13 G CA 0.011 45.175 45.100 0.107 0.000 0.933 13 G HN 1.081 nan 8.290 nan 0.000 0.574 14 I N 1.603 122.186 120.570 0.023 0.000 2.076 14 I HA -0.115 4.054 4.170 -0.001 0.000 0.237 14 I C 3.214 179.278 176.117 -0.087 0.000 1.059 14 I CA 2.368 63.653 61.300 -0.026 0.000 1.317 14 I CB -0.926 37.082 38.000 0.013 0.000 1.037 14 I HN 0.749 nan 8.210 nan 0.000 0.398 15 G N 0.949 109.693 108.800 -0.094 0.000 2.476 15 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.218 15 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.218 15 G C 1.757 176.578 174.900 -0.131 0.000 1.164 15 G CA 1.085 46.099 45.100 -0.143 0.000 0.768 15 G HN 0.349 nan 8.290 nan 0.000 0.560 16 L N -0.566 120.614 121.223 -0.072 0.000 1.971 16 L HA -0.190 4.149 4.340 -0.001 0.000 0.215 16 L C 2.836 179.624 176.870 -0.137 0.000 1.072 16 L CA 2.121 56.893 54.840 -0.114 0.000 0.758 16 L CB -0.390 41.625 42.059 -0.073 0.000 0.889 16 L HN 0.327 nan 8.230 nan 0.000 0.433 17 H N -1.128 117.863 119.070 -0.132 0.000 2.389 17 H HA -0.170 4.385 4.556 -0.001 0.000 0.299 17 H C 2.161 177.395 175.328 -0.157 0.000 1.081 17 H CA 1.789 57.768 56.048 -0.115 0.000 1.345 17 H CB 0.068 29.786 29.762 -0.073 0.000 1.393 17 H HN 0.352 nan 8.280 nan 0.000 0.520 18 L N 0.983 122.141 121.223 -0.109 0.000 2.046 18 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 18 L C 2.646 179.376 176.870 -0.235 0.000 1.077 18 L CA 1.589 56.286 54.840 -0.239 0.000 0.747 18 L CB -0.487 41.299 42.059 -0.456 0.000 0.896 18 L HN 0.142 nan 8.230 nan 0.000 0.432 19 A N -0.731 121.956 122.820 -0.221 0.000 1.902 19 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 19 A C 2.234 179.700 177.584 -0.196 0.000 1.181 19 A CA 2.223 54.128 52.037 -0.220 0.000 0.623 19 A CB -1.265 17.600 19.000 -0.226 0.000 0.818 19 A HN 0.502 nan 8.150 nan 0.000 0.443 20 V N -2.086 117.716 119.914 -0.188 0.000 2.951 20 V HA -0.010 4.110 4.120 -0.001 0.000 0.255 20 V C 2.249 178.279 176.094 -0.107 0.000 1.088 20 V CA 1.938 64.147 62.300 -0.151 0.000 1.109 20 V CB -0.887 30.837 31.823 -0.165 0.000 0.724 20 V HN 0.487 nan 8.190 nan 0.000 0.471 21 R N 0.765 121.197 120.500 -0.113 0.000 2.092 21 R HA 0.053 4.392 4.340 -0.001 0.000 0.231 21 R C 2.016 178.264 176.300 -0.086 0.000 1.119 21 R CA 1.933 57.984 56.100 -0.081 0.000 0.970 21 R CB -0.716 29.537 30.300 -0.078 0.000 0.864 21 R HN 0.574 nan 8.270 nan 0.000 0.440 22 L N -0.263 120.861 121.223 -0.165 0.000 2.072 22 L HA 0.030 4.369 4.340 -0.001 0.000 0.205 22 L C 2.569 179.460 176.870 0.034 0.000 1.079 22 L CA 1.162 55.867 54.840 -0.225 0.000 0.752 22 L CB -0.644 41.117 42.059 -0.497 0.000 0.906 22 L HN 0.347 nan 8.230 nan 0.000 0.436 23 A N 0.255 123.065 122.820 -0.017 0.000 1.902 23 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 23 A C 2.361 179.973 177.584 0.048 0.000 1.181 23 A CA 2.056 54.105 52.037 0.019 0.000 0.623 23 A CB -0.681 18.294 19.000 -0.040 0.000 0.818 23 A HN 0.509 nan 8.150 nan 0.000 0.443 24 S N -0.334 115.382 115.700 0.027 0.000 2.603 24 S HA 0.074 4.544 4.470 -0.001 0.000 0.220 24 S C 0.265 174.900 174.600 0.059 0.000 0.967 24 S CA 0.265 58.486 58.200 0.034 0.000 0.920 24 S CB -0.692 62.516 63.200 0.014 0.000 0.773 24 S HN 0.479 nan 8.310 nan 0.000 0.529 25 D N 3.541 124.009 120.400 0.113 0.000 2.570 25 D HA 0.087 4.727 4.640 -0.001 0.000 0.243 25 D C -1.351 174.993 176.300 0.073 0.000 1.171 25 D CA -1.110 52.975 54.000 0.141 0.000 0.879 25 D CB 0.766 41.756 40.800 0.316 0.000 1.143 25 D HN 0.069 nan 8.370 nan 0.000 0.511 26 P HA -0.235 nan 4.420 nan 0.000 0.216 26 P C 1.294 178.594 177.300 0.001 0.000 1.154 26 P CA 1.416 64.528 63.100 0.020 0.000 0.865 26 P CB -0.034 31.677 31.700 0.018 0.000 0.789 27 S N -0.270 115.423 115.700 -0.013 0.000 2.493 27 S HA -0.226 4.243 4.470 -0.001 0.000 0.243 27 S C 0.971 175.531 174.600 -0.068 0.000 0.991 27 S CA 0.864 59.035 58.200 -0.049 0.000 0.957 27 S CB -1.302 61.851 63.200 -0.079 0.000 0.756 27 S HN 0.334 nan 8.310 nan 0.000 0.521 28 Q N 0.224 119.996 119.800 -0.048 0.000 2.457 28 Q HA -0.173 4.167 4.340 -0.001 0.000 0.283 28 Q C 0.751 176.682 176.000 -0.115 0.000 1.234 28 Q CA 0.807 56.583 55.803 -0.044 0.000 0.877 28 Q CB -3.073 25.652 28.738 -0.022 0.000 1.250 28 Q HN 0.890 nan 8.270 nan 0.000 0.481 29 S N -1.236 114.301 115.700 -0.272 0.000 2.605 29 S HA 0.334 4.803 4.470 -0.001 0.000 0.217 29 S C -0.062 174.202 174.600 -0.559 0.000 0.958 29 S CA -0.369 57.556 58.200 -0.459 0.000 0.919 29 S CB 0.166 63.000 63.200 -0.610 0.000 0.780 29 S HN 0.324 nan 8.310 nan 0.000 0.507 30 F N 1.179 121.126 119.950 -0.006 0.000 2.556 30 F HA 0.663 5.189 4.527 -0.001 0.000 0.314 30 F C -0.241 175.547 175.800 -0.019 0.000 1.106 30 F CA -1.249 56.746 58.000 -0.008 0.000 0.911 30 F CB 1.987 40.976 39.000 -0.018 0.000 1.190 30 F HN -0.104 nan 8.300 nan 0.000 0.448 31 K N 2.170 122.684 120.400 0.189 0.000 2.307 31 K HA 0.743 5.062 4.320 -0.001 0.000 0.263 31 K C -1.891 174.719 176.600 0.017 0.000 0.973 31 K CA -0.405 55.917 56.287 0.059 0.000 0.846 31 K CB 1.456 33.989 32.500 0.055 0.000 1.100 31 K HN 0.460 nan 8.250 nan 0.000 0.438 32 V N 6.151 126.002 119.914 -0.105 0.000 2.378 32 V HA 0.322 4.442 4.120 -0.001 0.000 0.288 32 V C -1.068 174.886 176.094 -0.234 0.000 1.016 32 V CA -0.746 61.490 62.300 -0.106 0.000 0.840 32 V CB 0.689 32.445 31.823 -0.112 0.000 0.994 32 V HN 0.659 nan 8.190 nan 0.000 0.431 33 Y N 3.324 123.609 120.300 -0.025 0.000 2.535 33 Y HA 0.548 5.098 4.550 -0.001 0.000 0.349 33 Y C 0.884 176.740 175.900 -0.073 0.000 0.992 33 Y CA -0.349 57.736 58.100 -0.025 0.000 1.248 33 Y CB 0.891 39.354 38.460 0.004 0.000 1.124 33 Y HN 0.693 nan 8.280 nan 0.000 0.520 34 A N 3.103 125.909 122.820 -0.023 0.000 2.350 34 A HA 0.402 4.722 4.320 -0.001 0.000 0.293 34 A C 0.521 178.087 177.584 -0.030 0.000 1.231 34 A CA -0.452 51.535 52.037 -0.083 0.000 0.883 34 A CB -0.303 18.574 19.000 -0.206 0.000 1.133 34 A HN 0.675 nan 8.150 nan 0.000 0.533 35 T N 0.987 115.530 114.554 -0.019 0.000 2.922 35 T HA 0.704 5.054 4.350 -0.001 0.000 0.285 35 T C -0.413 174.275 174.700 -0.021 0.000 1.005 35 T CA -0.460 61.638 62.100 -0.003 0.000 1.061 35 T CB 0.455 69.330 68.868 0.012 0.000 1.007 35 T HN 0.404 nan 8.240 nan 0.000 0.502 36 L N 1.866 123.087 121.223 -0.003 0.000 2.393 36 L HA 0.604 4.944 4.340 -0.001 0.000 0.260 36 L C 1.529 178.407 176.870 0.012 0.000 1.002 36 L CA -1.120 53.718 54.840 -0.004 0.000 0.818 36 L CB 1.691 43.745 42.059 -0.009 0.000 1.369 36 L HN 0.776 nan 8.230 nan 0.000 0.412 37 R N 0.818 121.326 120.500 0.013 0.000 2.083 37 R HA -0.056 4.284 4.340 -0.001 0.000 0.237 37 R C -0.547 175.768 176.300 0.025 0.000 1.137 37 R CA 1.758 57.870 56.100 0.020 0.000 0.951 37 R CB 0.033 30.345 30.300 0.019 0.000 0.851 37 R HN 0.820 nan 8.270 nan 0.000 0.434 38 D N 0.171 120.586 120.400 0.025 0.000 2.502 38 D HA 0.085 4.724 4.640 -0.001 0.000 0.249 38 D C 0.780 177.102 176.300 0.038 0.000 1.092 38 D CA -0.412 53.606 54.000 0.031 0.000 0.839 38 D CB 1.780 42.598 40.800 0.029 0.000 1.264 38 D HN 0.103 nan 8.370 nan 0.000 0.511 39 L N 1.555 122.808 121.223 0.049 0.000 2.129 39 L HA -0.287 4.053 4.340 -0.001 0.000 0.212 39 L C 2.576 179.490 176.870 0.073 0.000 1.087 39 L CA 1.615 56.497 54.840 0.070 0.000 0.757 39 L CB -0.420 41.686 42.059 0.079 0.000 0.896 39 L HN 0.489 nan 8.230 nan 0.000 0.434 40 K N -0.381 120.052 120.400 0.055 0.000 2.281 40 K HA -0.155 4.165 4.320 -0.001 0.000 0.203 40 K C 1.508 178.139 176.600 0.052 0.000 1.046 40 K CA 1.688 58.007 56.287 0.052 0.000 0.938 40 K CB -0.553 31.970 32.500 0.038 0.000 0.737 40 K HN 0.351 nan 8.250 nan 0.000 0.458 41 T N -1.209 113.371 114.554 0.044 0.000 3.144 41 T HA -0.001 4.349 4.350 -0.001 0.000 0.249 41 T C 1.555 176.275 174.700 0.033 0.000 1.089 41 T CA -0.011 62.109 62.100 0.034 0.000 0.989 41 T CB 0.108 68.988 68.868 0.020 0.000 0.992 41 T HN 0.551 nan 8.240 nan 0.000 0.540 42 Q N 0.798 120.635 119.800 0.062 0.000 2.515 42 Q HA 0.151 4.491 4.340 -0.001 0.000 0.212 42 Q C 2.101 178.175 176.000 0.123 0.000 0.970 42 Q CA 0.732 56.572 55.803 0.061 0.000 0.941 42 Q CB -0.789 28.047 28.738 0.165 0.000 0.998 42 Q HN 0.499 nan 8.270 nan 0.000 0.518 43 G N 2.258 111.132 108.800 0.124 0.000 2.553 43 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.218 43 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.218 43 G C 1.580 176.533 174.900 0.088 0.000 1.195 43 G CA 0.965 46.141 45.100 0.126 0.000 0.779 43 G HN 0.343 nan 8.290 nan 0.000 0.577 44 R N -0.449 120.064 120.500 0.022 0.000 2.092 44 R HA 0.137 4.477 4.340 -0.001 0.000 0.231 44 R C 2.524 178.772 176.300 -0.086 0.000 1.119 44 R CA 0.525 56.614 56.100 -0.020 0.000 0.970 44 R CB -0.563 29.723 30.300 -0.023 0.000 0.864 44 R HN 0.308 nan 8.270 nan 0.000 0.440 45 L N -0.013 121.115 121.223 -0.158 0.000 1.990 45 L HA -0.219 4.121 4.340 -0.001 0.000 0.213 45 L C 1.748 178.432 176.870 -0.309 0.000 1.072 45 L CA 2.051 56.698 54.840 -0.321 0.000 0.755 45 L CB -0.522 41.239 42.059 -0.498 0.000 0.889 45 L HN 0.300 nan 8.230 nan 0.000 0.432 46 W N 0.402 121.676 121.300 -0.043 0.000 2.381 46 W HA -0.183 4.476 4.660 -0.000 0.000 0.301 46 W C 2.572 179.067 176.519 -0.040 0.000 1.205 46 W CA 0.901 58.223 57.345 -0.039 0.000 1.285 46 W CB -0.234 29.209 29.460 -0.028 0.000 1.133 46 W HN 0.294 nan 8.180 nan 0.000 0.521 47 E N 0.896 121.204 120.200 0.179 0.000 2.070 47 E HA -0.283 4.067 4.350 -0.001 0.000 0.197 47 E C 2.174 178.801 176.600 0.046 0.000 1.004 47 E CA 1.883 58.339 56.400 0.093 0.000 0.805 47 E CB -0.298 29.433 29.700 0.051 0.000 0.744 47 E HN 0.205 nan 8.360 nan 0.000 0.451 48 A N 0.896 123.708 122.820 -0.013 0.000 2.016 48 A HA 0.136 4.455 4.320 -0.001 0.000 0.217 48 A C 2.343 179.894 177.584 -0.055 0.000 1.162 48 A CA 1.311 53.304 52.037 -0.072 0.000 0.662 48 A CB -0.477 18.419 19.000 -0.173 0.000 0.812 48 A HN 0.425 nan 8.150 nan 0.000 0.450 49 A N 0.547 123.351 122.820 -0.027 0.000 1.865 49 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 49 A C 2.173 179.799 177.584 0.071 0.000 1.191 49 A CA 2.248 54.301 52.037 0.027 0.000 0.623 49 A CB -0.517 18.555 19.000 0.120 0.000 0.826 49 A HN 0.486 nan 8.150 nan 0.000 0.444 50 R N 0.110 120.672 120.500 0.104 0.000 2.096 50 R HA -0.111 4.228 4.340 -0.001 0.000 0.240 50 R C 2.079 178.401 176.300 0.036 0.000 1.139 50 R CA 2.165 58.308 56.100 0.072 0.000 0.952 50 R CB -0.802 29.539 30.300 0.068 0.000 0.854 50 R HN 0.416 nan 8.270 nan 0.000 0.436 51 A N -0.538 122.295 122.820 0.021 0.000 2.014 51 A HA 0.018 4.338 4.320 -0.001 0.000 0.218 51 A C 1.396 178.981 177.584 0.003 0.000 1.163 51 A CA 0.888 52.930 52.037 0.008 0.000 0.652 51 A CB -0.069 18.929 19.000 -0.003 0.000 0.808 51 A HN 0.291 nan 8.150 nan 0.000 0.449 52 L N -0.498 120.724 121.223 -0.001 0.000 2.848 52 L HA 0.455 4.795 4.340 -0.001 0.000 0.240 52 L C 1.156 178.032 176.870 0.010 0.000 1.232 52 L CA 0.518 55.358 54.840 -0.001 0.000 1.031 52 L CB -0.522 41.527 42.059 -0.016 0.000 1.338 52 L HN 0.441 nan 8.230 nan 0.000 0.509 53 A N -0.924 121.906 122.820 0.017 0.000 2.253 53 A HA -0.274 4.046 4.320 -0.001 0.000 0.278 53 A C 0.894 178.496 177.584 0.029 0.000 1.381 53 A CA 0.544 52.595 52.037 0.024 0.000 0.771 53 A CB -2.502 16.509 19.000 0.017 0.000 1.092 53 A HN 0.434 nan 8.150 nan 0.000 0.360 54 C N 1.933 121.256 119.300 0.039 0.000 2.648 54 C HA 0.411 4.871 4.460 -0.001 0.000 0.419 54 C C -0.932 174.086 174.990 0.047 0.000 1.352 54 C CA -0.636 58.406 59.018 0.040 0.000 1.816 54 C CB -0.372 27.394 27.740 0.044 0.000 2.598 54 C HN 0.715 nan 8.230 nan 0.000 0.598 55 P HA 0.132 nan 4.420 nan 0.000 0.269 55 P C -2.484 174.838 177.300 0.037 0.000 1.217 55 P CA -0.837 62.280 63.100 0.028 0.000 0.783 55 P CB -0.441 31.270 31.700 0.019 0.000 0.898 56 P HA 0.022 nan 4.420 nan 0.000 0.260 56 P C 0.993 178.306 177.300 0.021 0.000 1.172 56 P CA 1.714 64.827 63.100 0.023 0.000 0.760 56 P CB -0.201 31.501 31.700 0.003 0.000 0.773 57 G N 2.771 111.589 108.800 0.029 0.000 2.176 57 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.253 57 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.253 57 G C 1.026 175.919 174.900 -0.012 0.000 0.979 57 G CA 0.451 45.556 45.100 0.007 0.000 0.641 57 G HN 0.612 nan 8.290 nan 0.000 0.530 58 S N -1.200 114.505 115.700 0.008 0.000 2.603 58 S HA 0.585 5.055 4.470 -0.001 0.000 0.220 58 S C 0.377 174.954 174.600 -0.038 0.000 0.967 58 S CA 0.969 59.167 58.200 -0.003 0.000 0.920 58 S CB 0.541 63.755 63.200 0.023 0.000 0.773 58 S HN 1.333 nan 8.310 nan 0.000 0.529 59 L N 0.982 122.189 121.223 -0.027 0.000 2.614 59 L HA 0.686 5.026 4.340 -0.001 0.000 0.264 59 L C -1.665 175.229 176.870 0.039 0.000 0.940 59 L CA -0.221 54.590 54.840 -0.049 0.000 0.903 59 L CB 2.116 44.162 42.059 -0.022 0.000 1.306 59 L HN -0.008 nan 8.230 nan 0.000 0.410 60 E N 1.357 121.495 120.200 -0.103 0.000 2.293 60 E HA 0.759 5.109 4.350 -0.001 0.000 0.270 60 E C -1.032 175.594 176.600 0.044 0.000 0.879 60 E CA -0.374 56.034 56.400 0.013 0.000 0.756 60 E CB 2.044 31.661 29.700 -0.139 0.000 1.208 60 E HN 0.593 nan 8.360 nan 0.000 0.428 61 T N 0.793 115.455 114.554 0.180 0.000 2.824 61 T HA 0.765 5.114 4.350 -0.001 0.000 0.280 61 T C -0.090 174.710 174.700 0.165 0.000 0.995 61 T CA -0.798 61.377 62.100 0.125 0.000 1.009 61 T CB 0.410 69.379 68.868 0.168 0.000 0.955 61 T HN 0.240 nan 8.240 nan 0.000 0.452 62 L N 1.746 123.051 121.223 0.137 0.000 2.341 62 L HA 0.512 4.852 4.340 -0.001 0.000 0.267 62 L C 0.363 177.284 176.870 0.084 0.000 1.009 62 L CA -1.240 53.676 54.840 0.127 0.000 0.819 62 L CB 2.066 44.209 42.059 0.141 0.000 1.323 62 L HN 0.578 nan 8.230 nan 0.000 0.425 63 Q N 2.788 122.632 119.800 0.074 0.000 2.297 63 Q HA 0.370 4.710 4.340 -0.001 0.000 0.267 63 Q C -1.295 174.735 176.000 0.050 0.000 1.006 63 Q CA 0.173 56.009 55.803 0.055 0.000 0.896 63 Q CB 1.056 29.824 28.738 0.050 0.000 1.186 63 Q HN 0.508 nan 8.270 nan 0.000 0.392 64 L N 4.702 125.949 121.223 0.039 0.000 2.568 64 L HA 0.255 4.595 4.340 -0.001 0.000 0.262 64 L C -1.444 175.443 176.870 0.029 0.000 0.980 64 L CA -0.524 54.339 54.840 0.037 0.000 0.882 64 L CB 1.563 43.644 42.059 0.036 0.000 1.198 64 L HN 0.536 nan 8.230 nan 0.000 0.425 65 D N 3.019 123.437 120.400 0.030 0.000 2.317 65 D HA 0.177 4.817 4.640 -0.001 0.000 0.234 65 D C 1.006 177.323 176.300 0.027 0.000 1.112 65 D CA -0.448 53.568 54.000 0.026 0.000 0.840 65 D CB 1.945 42.760 40.800 0.025 0.000 1.078 65 D HN 0.327 nan 8.370 nan 0.000 0.486 66 V N 2.603 122.531 119.914 0.025 0.000 3.217 66 V HA 0.047 4.167 4.120 -0.001 0.000 0.264 66 V C 1.793 177.901 176.094 0.024 0.000 1.135 66 V CA 0.723 63.039 62.300 0.026 0.000 1.142 66 V CB -0.676 31.159 31.823 0.021 0.000 0.754 66 V HN 0.417 nan 8.190 nan 0.000 0.484 67 R N 1.152 121.665 120.500 0.022 0.000 2.357 67 R HA 0.072 4.412 4.340 -0.001 0.000 0.202 67 R C 0.200 176.511 176.300 0.019 0.000 1.047 67 R CA 0.988 57.100 56.100 0.020 0.000 1.034 67 R CB -0.089 30.222 30.300 0.019 0.000 0.875 67 R HN 0.701 nan 8.270 nan 0.000 0.473 68 D N -0.956 119.457 120.400 0.021 0.000 2.616 68 D HA 0.007 4.646 4.640 -0.001 0.000 0.238 68 D C 0.276 176.590 176.300 0.022 0.000 1.354 68 D CA -0.401 53.610 54.000 0.020 0.000 0.970 68 D CB 1.356 42.168 40.800 0.019 0.000 1.369 68 D HN -0.069 nan 8.370 nan 0.000 0.585 69 S N 3.072 118.783 115.700 0.019 0.000 2.607 69 S HA 0.005 4.474 4.470 -0.001 0.000 0.224 69 S C 1.386 175.995 174.600 0.015 0.000 0.969 69 S CA 0.239 58.452 58.200 0.021 0.000 0.927 69 S CB 0.042 63.251 63.200 0.015 0.000 0.772 69 S HN 0.430 nan 8.310 nan 0.000 0.533 70 K N 1.077 121.485 120.400 0.012 0.000 2.076 70 K HA 0.105 4.425 4.320 -0.001 0.000 0.204 70 K C 2.374 178.983 176.600 0.015 0.000 1.051 70 K CA 0.936 57.228 56.287 0.009 0.000 0.949 70 K CB -0.341 32.164 32.500 0.008 0.000 0.726 70 K HN 0.352 nan 8.250 nan 0.000 0.443 71 S N 0.651 116.364 115.700 0.022 0.000 2.383 71 S HA -0.128 4.341 4.470 -0.001 0.000 0.229 71 S C 1.940 176.566 174.600 0.043 0.000 1.030 71 S CA 1.095 59.314 58.200 0.031 0.000 1.002 71 S CB -0.104 63.115 63.200 0.032 0.000 0.829 71 S HN 0.049 nan 8.310 nan 0.000 0.467 72 V N 1.762 121.705 119.914 0.048 0.000 2.229 72 V HA -0.163 3.956 4.120 -0.001 0.000 0.243 72 V C 2.671 178.804 176.094 0.064 0.000 1.042 72 V CA 1.724 64.074 62.300 0.083 0.000 1.000 72 V CB -1.431 30.448 31.823 0.094 0.000 0.637 72 V HN 0.565 nan 8.190 nan 0.000 0.446 73 A N 0.505 123.331 122.820 0.009 0.000 1.894 73 A HA -0.325 3.994 4.320 -0.001 0.000 0.220 73 A C 2.264 179.835 177.584 -0.021 0.000 1.237 73 A CA 2.841 54.858 52.037 -0.034 0.000 0.660 73 A CB -1.196 17.784 19.000 -0.032 0.000 0.835 73 A HN 0.775 nan 8.150 nan 0.000 0.461 74 A N -1.708 121.113 122.820 0.001 0.000 2.259 74 A HA 0.347 4.667 4.320 -0.001 0.000 0.212 74 A C 1.832 179.426 177.584 0.017 0.000 1.178 74 A CA 1.847 53.888 52.037 0.007 0.000 0.734 74 A CB -0.637 18.373 19.000 0.016 0.000 0.774 74 A HN 1.286 nan 8.150 nan 0.000 0.481 75 A N -1.305 121.533 122.820 0.030 0.000 1.977 75 A HA 0.250 4.569 4.320 -0.001 0.000 0.197 75 A C 1.929 179.537 177.584 0.040 0.000 1.554 75 A CA 0.633 52.696 52.037 0.043 0.000 1.037 75 A CB -0.242 18.802 19.000 0.073 0.000 1.083 75 A HN 0.357 nan 8.150 nan 0.000 0.471 76 R N 0.646 121.193 120.500 0.078 0.000 2.112 76 R HA -0.238 4.102 4.340 -0.001 0.000 0.242 76 R C 2.136 178.380 176.300 -0.094 0.000 1.137 76 R CA 2.126 58.200 56.100 -0.043 0.000 0.944 76 R CB -0.262 29.822 30.300 -0.361 0.000 0.857 76 R HN 0.617 nan 8.270 nan 0.000 0.435 77 E N 0.689 120.844 120.200 -0.075 0.000 2.085 77 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 77 E C 1.533 178.101 176.600 -0.053 0.000 0.994 77 E CA 1.220 57.582 56.400 -0.063 0.000 0.801 77 E CB -0.096 29.578 29.700 -0.043 0.000 0.743 77 E HN 0.315 nan 8.360 nan 0.000 0.453 78 R N 0.546 121.019 120.500 -0.045 0.000 2.357 78 R HA 0.019 4.359 4.340 -0.001 0.000 0.202 78 R C 0.549 176.785 176.300 -0.108 0.000 1.047 78 R CA 0.151 56.236 56.100 -0.025 0.000 1.034 78 R CB -0.281 30.039 30.300 0.033 0.000 0.875 78 R HN 0.033 nan 8.270 nan 0.000 0.473 79 V N 2.407 122.182 119.914 -0.233 0.000 2.302 79 V HA -0.047 4.073 4.120 -0.001 0.000 0.244 79 V C 1.575 177.620 176.094 -0.083 0.000 1.160 79 V CA 0.438 62.512 62.300 -0.376 0.000 1.127 79 V CB 0.261 31.877 31.823 -0.345 0.000 1.253 79 V HN 0.287 nan 8.190 nan 0.000 0.496 80 T N 3.700 118.287 114.554 0.055 0.000 2.624 80 T HA -0.277 4.073 4.350 -0.001 0.000 0.266 80 T C 1.645 176.397 174.700 0.086 0.000 1.050 80 T CA 2.337 64.503 62.100 0.110 0.000 1.163 80 T CB -0.077 68.910 68.868 0.197 0.000 0.861 80 T HN 0.718 nan 8.240 nan 0.000 0.443 81 E N 0.079 120.351 120.200 0.119 0.000 2.516 81 E HA 0.221 4.570 4.350 -0.001 0.000 0.199 81 E C 1.567 178.202 176.600 0.059 0.000 1.069 81 E CA 0.511 56.971 56.400 0.099 0.000 0.876 81 E CB -0.622 29.161 29.700 0.138 0.000 0.843 81 E HN 0.566 nan 8.360 nan 0.000 0.530 82 G N 1.385 110.202 108.800 0.029 0.000 2.200 82 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.267 82 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.267 82 G C 0.150 175.059 174.900 0.014 0.000 0.993 82 G CA 1.048 46.151 45.100 0.006 0.000 0.701 82 G HN 0.423 nan 8.290 nan 0.000 0.524 83 R N -2.576 117.949 120.500 0.042 0.000 2.734 83 R HA 0.732 5.071 4.340 -0.001 0.000 0.271 83 R C -1.602 174.763 176.300 0.108 0.000 1.021 83 R CA -1.098 55.042 56.100 0.067 0.000 0.893 83 R CB 1.563 31.904 30.300 0.069 0.000 1.244 83 R HN 0.319 nan 8.270 nan 0.000 0.464 84 V N 2.023 122.028 119.914 0.151 0.000 2.443 84 V HA 0.176 4.295 4.120 -0.001 0.000 0.293 84 V C -0.220 175.957 176.094 0.139 0.000 1.021 84 V CA -0.573 61.827 62.300 0.168 0.000 0.848 84 V CB 1.581 33.550 31.823 0.244 0.000 0.998 84 V HN 0.870 nan 8.190 nan 0.000 0.424 85 D N 2.794 123.268 120.400 0.124 0.000 2.162 85 D HA 0.015 4.655 4.640 -0.001 0.000 0.203 85 D C 0.382 176.744 176.300 0.103 0.000 0.967 85 D CA 1.364 55.433 54.000 0.115 0.000 0.840 85 D CB 0.817 41.691 40.800 0.123 0.000 0.972 85 D HN 0.357 nan 8.370 nan 0.000 0.482 86 V N 1.748 121.712 119.914 0.084 0.000 2.524 86 V HA 0.280 4.399 4.120 -0.001 0.000 0.297 86 V C -0.860 175.229 176.094 -0.009 0.000 1.035 86 V CA -0.924 61.406 62.300 0.050 0.000 0.867 86 V CB 2.470 34.325 31.823 0.054 0.000 1.004 86 V HN -0.066 nan 8.190 nan 0.000 0.426 87 L N 6.487 127.688 121.223 -0.038 0.000 2.333 87 L HA 0.826 5.166 4.340 -0.001 0.000 0.280 87 L C -0.800 176.023 176.870 -0.079 0.000 1.004 87 L CA -0.135 54.625 54.840 -0.133 0.000 0.820 87 L CB 1.944 43.879 42.059 -0.205 0.000 1.247 87 L HN 0.433 nan 8.230 nan 0.000 0.416 88 V N 4.772 124.630 119.914 -0.094 0.000 2.349 88 V HA 0.258 4.377 4.120 -0.001 0.000 0.284 88 V C -0.422 175.647 176.094 -0.043 0.000 1.014 88 V CA -0.547 61.740 62.300 -0.022 0.000 0.826 88 V CB 1.199 32.994 31.823 -0.047 0.000 1.009 88 V HN 0.878 nan 8.190 nan 0.000 0.431 89 C N 4.525 123.818 119.300 -0.012 0.000 2.252 89 C HA 0.207 4.667 4.460 -0.001 0.000 0.342 89 C C 1.680 176.686 174.990 0.028 0.000 1.110 89 C CA -0.244 58.765 59.018 -0.015 0.000 1.581 89 C CB -1.300 26.430 27.740 -0.016 0.000 2.087 89 C HN 0.991 nan 8.230 nan 0.000 0.500 90 N N 1.964 120.672 118.700 0.013 0.000 2.407 90 N HA 0.123 4.862 4.740 -0.001 0.000 0.182 90 N C 0.927 176.454 175.510 0.028 0.000 1.079 90 N CA 0.306 53.377 53.050 0.035 0.000 0.882 90 N CB 0.081 38.562 38.487 -0.010 0.000 1.106 90 N HN 0.686 nan 8.380 nan 0.000 0.461 91 A N -0.210 122.617 122.820 0.010 0.000 2.587 91 A HA 0.471 4.790 4.320 -0.001 0.000 0.233 91 A C 0.546 178.151 177.584 0.037 0.000 1.049 91 A CA 0.788 52.837 52.037 0.019 0.000 0.754 91 A CB -0.548 18.458 19.000 0.011 0.000 0.977 91 A HN 0.446 nan 8.150 nan 0.000 0.509 92 G N 0.576 109.408 108.800 0.053 0.000 2.752 92 G HA2 0.523 4.482 3.960 -0.001 0.000 0.298 92 G HA3 0.523 4.482 3.960 -0.001 0.000 0.298 92 G C -1.325 173.634 174.900 0.099 0.000 1.434 92 G CA -0.717 44.434 45.100 0.085 0.000 1.004 92 G HN 0.725 nan 8.290 nan 0.000 0.560 93 L N 1.018 122.314 121.223 0.122 0.000 2.342 93 L HA 0.850 5.189 4.340 -0.001 0.000 0.271 93 L C 0.948 177.942 176.870 0.208 0.000 1.008 93 L CA -0.804 54.109 54.840 0.121 0.000 0.818 93 L CB 2.375 44.489 42.059 0.091 0.000 1.296 93 L HN 0.738 nan 8.230 nan 0.000 0.427 94 G N 1.183 110.067 108.800 0.140 0.000 2.705 94 G HA2 0.757 4.717 3.960 -0.001 0.000 0.299 94 G HA3 0.757 4.717 3.960 -0.001 0.000 0.299 94 G C -1.765 173.186 174.900 0.086 0.000 1.315 94 G CA -0.423 44.738 45.100 0.103 0.000 1.045 94 G HN 0.357 nan 8.290 nan 0.000 0.517 95 L N -0.691 120.563 121.223 0.053 0.000 2.751 95 L HA 0.525 4.865 4.340 -0.001 0.000 0.261 95 L C -1.840 175.056 176.870 0.044 0.000 0.927 95 L CA -0.469 54.407 54.840 0.059 0.000 0.968 95 L CB 1.965 44.079 42.059 0.091 0.000 1.432 95 L HN 0.525 nan 8.230 nan 0.000 0.439 96 L N 4.352 125.599 121.223 0.039 0.000 2.381 96 L HA 1.055 5.394 4.340 -0.001 0.000 0.274 96 L C -0.164 176.698 176.870 -0.013 0.000 0.988 96 L CA 0.537 55.416 54.840 0.066 0.000 0.824 96 L CB 1.675 43.816 42.059 0.137 0.000 1.263 96 L HN 0.756 nan 8.230 nan 0.000 0.410 97 G N 3.794 112.523 108.800 -0.120 0.000 2.347 97 G HA2 0.297 4.257 3.960 -0.001 0.000 0.303 97 G HA3 0.297 4.257 3.960 -0.001 0.000 0.303 97 G C -3.414 171.388 174.900 -0.163 0.000 1.481 97 G CA -0.843 44.004 45.100 -0.423 0.000 0.914 97 G HN 0.384 nan 8.290 nan 0.000 0.638 98 P HA 0.265 nan 4.420 nan 0.000 0.271 98 P C 1.134 178.443 177.300 0.015 0.000 1.216 98 P CA -0.529 62.628 63.100 0.095 0.000 0.776 98 P CB 1.179 32.918 31.700 0.065 0.000 0.881 99 L N 3.586 124.819 121.223 0.017 0.000 2.083 99 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 99 L C 1.685 178.554 176.870 -0.002 0.000 1.083 99 L CA 2.074 56.910 54.840 -0.006 0.000 0.752 99 L CB -0.842 41.202 42.059 -0.025 0.000 0.899 99 L HN 0.283 nan 8.230 nan 0.000 0.433 100 E N 0.015 120.219 120.200 0.008 0.000 2.209 100 E HA -0.148 4.202 4.350 -0.001 0.000 0.196 100 E C 2.002 178.608 176.600 0.011 0.000 0.993 100 E CA 1.179 57.586 56.400 0.012 0.000 0.819 100 E CB -0.608 29.106 29.700 0.023 0.000 0.745 100 E HN 0.570 nan 8.360 nan 0.000 0.477 101 A N 0.569 123.393 122.820 0.006 0.000 2.238 101 A HA 0.136 4.455 4.320 -0.001 0.000 0.208 101 A C 0.541 178.123 177.584 -0.003 0.000 1.177 101 A CA 0.001 52.040 52.037 0.002 0.000 0.804 101 A CB -0.332 18.663 19.000 -0.008 0.000 0.823 101 A HN 0.121 nan 8.150 nan 0.000 0.482 102 L N 0.282 121.502 121.223 -0.005 0.000 2.326 102 L HA 0.482 4.821 4.340 -0.001 0.000 0.278 102 L C 0.990 177.864 176.870 0.007 0.000 1.092 102 L CA -0.609 54.232 54.840 0.001 0.000 0.810 102 L CB 1.018 43.078 42.059 0.002 0.000 1.153 102 L HN 0.245 nan 8.230 nan 0.000 0.439 103 G N 0.667 109.474 108.800 0.011 0.000 2.442 103 G HA2 0.056 4.016 3.960 -0.001 0.000 0.249 103 G HA3 0.056 4.016 3.960 -0.001 0.000 0.249 103 G C 0.622 175.529 174.900 0.011 0.000 1.263 103 G CA -0.340 44.767 45.100 0.012 0.000 0.846 103 G HN 0.899 nan 8.290 nan 0.000 0.555 104 E N 0.846 121.051 120.200 0.009 0.000 2.209 104 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 104 E C 1.141 177.747 176.600 0.010 0.000 0.993 104 E CA 1.325 57.729 56.400 0.008 0.000 0.819 104 E CB 0.155 29.858 29.700 0.006 0.000 0.745 104 E HN 0.540 nan 8.360 nan 0.000 0.477 105 D N 0.002 120.409 120.400 0.012 0.000 2.091 105 D HA -0.079 4.560 4.640 -0.001 0.000 0.199 105 D C 1.842 178.152 176.300 0.017 0.000 0.980 105 D CA 1.460 55.468 54.000 0.013 0.000 0.831 105 D CB -0.376 40.432 40.800 0.014 0.000 0.987 105 D HN 0.272 nan 8.370 nan 0.000 0.460 106 A N 0.583 123.414 122.820 0.019 0.000 1.908 106 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 106 A C 2.521 180.121 177.584 0.027 0.000 1.181 106 A CA 1.299 53.351 52.037 0.024 0.000 0.627 106 A CB -0.798 18.217 19.000 0.025 0.000 0.818 106 A HN 0.148 nan 8.150 nan 0.000 0.445 107 V N -0.222 119.705 119.914 0.022 0.000 2.295 107 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 107 V C 3.060 179.166 176.094 0.019 0.000 1.049 107 V CA 2.004 64.317 62.300 0.021 0.000 1.024 107 V CB -1.171 30.660 31.823 0.012 0.000 0.648 107 V HN 0.626 nan 8.190 nan 0.000 0.447 108 A N -0.655 122.174 122.820 0.015 0.000 1.933 108 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 108 A C 2.465 180.059 177.584 0.017 0.000 1.175 108 A CA 2.213 54.258 52.037 0.013 0.000 0.628 108 A CB -0.601 18.405 19.000 0.011 0.000 0.814 108 A HN 0.514 nan 8.150 nan 0.000 0.444 109 S N -0.666 115.046 115.700 0.021 0.000 2.387 109 S HA -0.079 4.391 4.470 -0.001 0.000 0.226 109 S C 1.850 176.468 174.600 0.031 0.000 1.026 109 S CA 1.209 59.424 58.200 0.025 0.000 0.972 109 S CB -0.273 62.943 63.200 0.027 0.000 0.814 109 S HN 0.328 nan 8.310 nan 0.000 0.477 110 V N 2.054 121.990 119.914 0.037 0.000 2.358 110 V HA -0.090 4.030 4.120 -0.001 0.000 0.246 110 V C 2.098 178.212 176.094 0.033 0.000 1.047 110 V CA 1.425 63.755 62.300 0.050 0.000 1.035 110 V CB -0.556 31.308 31.823 0.069 0.000 0.658 110 V HN 0.424 nan 8.190 nan 0.000 0.452 111 L N -0.235 121.001 121.223 0.022 0.000 2.109 111 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 111 L C 2.349 179.226 176.870 0.011 0.000 1.086 111 L CA 1.735 56.581 54.840 0.011 0.000 0.760 111 L CB -0.630 41.433 42.059 0.006 0.000 0.910 111 L HN 0.374 nan 8.230 nan 0.000 0.437 112 D N -0.138 120.271 120.400 0.014 0.000 2.117 112 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 112 D C 2.067 178.377 176.300 0.016 0.000 0.987 112 D CA 1.087 55.096 54.000 0.014 0.000 0.829 112 D CB 0.248 41.057 40.800 0.015 0.000 0.961 112 D HN 0.014 nan 8.370 nan 0.000 0.460 113 V N 0.349 120.275 119.914 0.020 0.000 2.379 113 V HA -0.078 4.041 4.120 -0.001 0.000 0.243 113 V C 2.030 178.135 176.094 0.019 0.000 1.035 113 V CA 1.343 63.657 62.300 0.022 0.000 1.035 113 V CB -0.504 31.337 31.823 0.030 0.000 0.673 113 V HN 0.170 nan 8.190 nan 0.000 0.457 114 N N 0.251 118.962 118.700 0.018 0.000 2.135 114 N HA -0.084 4.656 4.740 -0.001 0.000 0.186 114 N C 1.614 177.121 175.510 -0.004 0.000 1.027 114 N CA 1.501 54.555 53.050 0.007 0.000 0.849 114 N CB -0.342 38.142 38.487 -0.004 0.000 1.002 114 N HN 0.338 nan 8.380 nan 0.000 0.425 115 V N -0.120 119.792 119.914 -0.004 0.000 2.403 115 V HA 0.019 4.139 4.120 -0.001 0.000 0.239 115 V C 2.299 178.393 176.094 -0.000 0.000 1.041 115 V CA 0.668 62.964 62.300 -0.006 0.000 1.051 115 V CB -0.563 31.257 31.823 -0.006 0.000 0.704 115 V HN -0.017 nan 8.190 nan 0.000 0.472 116 V N 1.429 121.345 119.914 0.004 0.000 2.427 116 V HA -0.126 3.994 4.120 -0.001 0.000 0.248 116 V C 2.685 178.785 176.094 0.010 0.000 1.051 116 V CA 2.119 64.423 62.300 0.006 0.000 1.048 116 V CB -1.534 30.293 31.823 0.007 0.000 0.666 116 V HN 0.603 nan 8.190 nan 0.000 0.456 117 G N 0.081 108.889 108.800 0.012 0.000 2.514 117 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.217 117 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.217 117 G C 1.695 176.604 174.900 0.015 0.000 1.198 117 G CA 1.800 46.910 45.100 0.016 0.000 0.780 117 G HN 0.450 nan 8.290 nan 0.000 0.565 118 T N 0.607 115.165 114.554 0.008 0.000 2.759 118 T HA -0.102 4.248 4.350 -0.001 0.000 0.269 118 T C 2.525 177.231 174.700 0.010 0.000 1.042 118 T CA 1.150 63.253 62.100 0.004 0.000 1.140 118 T CB -0.238 68.627 68.868 -0.004 0.000 0.864 118 T HN 0.063 nan 8.240 nan 0.000 0.455 119 V N 1.344 121.263 119.914 0.008 0.000 2.343 119 V HA -0.209 3.910 4.120 -0.001 0.000 0.247 119 V C 2.602 178.708 176.094 0.021 0.000 1.051 119 V CA 1.694 63.999 62.300 0.009 0.000 1.036 119 V CB -0.530 31.295 31.823 0.003 0.000 0.654 119 V HN 0.400 nan 8.190 nan 0.000 0.451 120 R N -1.021 119.496 120.500 0.027 0.000 2.083 120 R HA -0.168 4.171 4.340 -0.001 0.000 0.237 120 R C 2.398 178.745 176.300 0.079 0.000 1.137 120 R CA 1.656 57.781 56.100 0.040 0.000 0.951 120 R CB -0.418 29.905 30.300 0.038 0.000 0.851 120 R HN 0.331 nan 8.270 nan 0.000 0.434 121 M N 0.618 120.273 119.600 0.092 0.000 2.110 121 M HA -0.238 4.242 4.480 -0.001 0.000 0.257 121 M C 2.387 178.824 176.300 0.227 0.000 1.071 121 M CA 1.814 57.206 55.300 0.154 0.000 1.096 121 M CB -1.060 31.563 32.600 0.039 0.000 1.300 121 M HN 0.197 nan 8.290 nan 0.000 0.411 122 L N -0.562 120.729 121.223 0.112 0.000 2.017 122 L HA -0.268 4.072 4.340 -0.001 0.000 0.208 122 L C 2.657 179.574 176.870 0.078 0.000 1.073 122 L CA 1.374 56.267 54.840 0.089 0.000 0.745 122 L CB -0.673 41.403 42.059 0.028 0.000 0.894 122 L HN 0.423 nan 8.230 nan 0.000 0.432 123 Q N -0.396 119.431 119.800 0.046 0.000 2.061 123 Q HA -0.247 4.093 4.340 -0.001 0.000 0.204 123 Q C 2.389 178.390 176.000 0.002 0.000 0.984 123 Q CA 1.812 57.622 55.803 0.012 0.000 0.846 123 Q CB -0.329 28.411 28.738 0.004 0.000 0.902 123 Q HN 0.582 nan 8.270 nan 0.000 0.421 124 A N -0.167 122.670 122.820 0.028 0.000 1.933 124 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 124 A C 1.529 178.971 177.584 -0.236 0.000 1.175 124 A CA 1.293 53.275 52.037 -0.091 0.000 0.628 124 A CB -0.348 18.617 19.000 -0.058 0.000 0.814 124 A HN 0.345 nan 8.150 nan 0.000 0.444 125 F N -1.525 118.408 119.950 -0.029 0.000 2.717 125 F HA 0.306 4.832 4.527 -0.001 0.000 0.297 125 F C 1.794 177.576 175.800 -0.029 0.000 1.113 125 F CA -0.168 57.816 58.000 -0.027 0.000 1.319 125 F CB 0.113 39.100 39.000 -0.022 0.000 1.097 125 F HN 0.061 nan 8.300 nan 0.000 0.595 126 L N 0.619 121.902 121.223 0.101 0.000 1.973 126 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 126 L C -0.357 176.507 176.870 -0.009 0.000 1.073 126 L CA 1.662 56.520 54.840 0.030 0.000 0.746 126 L CB -1.518 40.527 42.059 -0.024 0.000 0.891 126 L HN -0.003 nan 8.230 nan 0.000 0.433 127 P HA -0.229 nan 4.420 nan 0.000 0.216 127 P C 0.928 178.217 177.300 -0.018 0.000 1.157 127 P CA 1.792 64.869 63.100 -0.038 0.000 0.880 127 P CB 0.019 31.692 31.700 -0.046 0.000 0.791 128 D N -1.471 118.912 120.400 -0.029 0.000 2.116 128 D HA -0.182 4.457 4.640 -0.001 0.000 0.193 128 D C 1.796 178.112 176.300 0.027 0.000 0.998 128 D CA 1.378 55.371 54.000 -0.011 0.000 0.836 128 D CB -0.453 40.322 40.800 -0.042 0.000 0.951 128 D HN 0.044 nan 8.370 nan 0.000 0.449 129 M N -0.347 119.280 119.600 0.045 0.000 2.279 129 M HA -0.096 4.383 4.480 -0.001 0.000 0.264 129 M C 2.079 178.416 176.300 0.062 0.000 1.062 129 M CA 1.037 56.373 55.300 0.060 0.000 1.099 129 M CB 0.067 32.707 32.600 0.067 0.000 1.394 129 M HN -0.055 nan 8.290 nan 0.000 0.426 130 K N -0.147 120.281 120.400 0.047 0.000 2.031 130 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 130 K C 2.104 178.801 176.600 0.161 0.000 1.049 130 K CA 0.929 57.274 56.287 0.097 0.000 0.939 130 K CB -0.145 32.348 32.500 -0.012 0.000 0.717 130 K HN 0.270 nan 8.250 nan 0.000 0.438 131 R N 1.478 122.036 120.500 0.096 0.000 2.103 131 R HA -0.190 4.150 4.340 -0.001 0.000 0.234 131 R C 2.153 178.496 176.300 0.072 0.000 1.132 131 R CA 1.830 57.977 56.100 0.078 0.000 0.925 131 R CB -0.420 29.907 30.300 0.045 0.000 0.842 131 R HN 0.041 nan 8.270 nan 0.000 0.430 132 R N 0.241 120.778 120.500 0.061 0.000 2.303 132 R HA -0.108 4.231 4.340 -0.001 0.000 0.225 132 R C 0.830 177.168 176.300 0.064 0.000 1.114 132 R CA 1.124 57.258 56.100 0.056 0.000 1.007 132 R CB -0.602 29.730 30.300 0.054 0.000 0.861 132 R HN 0.717 nan 8.270 nan 0.000 0.471 133 G N 0.573 109.424 108.800 0.085 0.000 2.296 133 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.282 133 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.282 133 G C -0.184 174.764 174.900 0.079 0.000 1.014 133 G CA 0.874 46.026 45.100 0.087 0.000 0.812 133 G HN 0.610 nan 8.290 nan 0.000 0.508 134 S N -1.706 114.043 115.700 0.083 0.000 2.541 134 S HA 0.966 5.435 4.470 -0.001 0.000 0.271 134 S C -0.340 174.319 174.600 0.098 0.000 1.133 134 S CA 0.228 58.486 58.200 0.098 0.000 0.876 134 S CB 2.626 65.886 63.200 0.100 0.000 1.105 134 S HN 2.177 nan 8.310 nan 0.000 0.470 135 G N 1.493 110.366 108.800 0.123 0.000 2.341 135 G HA2 0.468 4.428 3.960 -0.001 0.000 0.300 135 G HA3 0.468 4.428 3.960 -0.001 0.000 0.300 135 G C -2.092 172.892 174.900 0.140 0.000 1.706 135 G CA -1.025 44.143 45.100 0.113 0.000 0.916 135 G HN 0.600 nan 8.290 nan 0.000 0.716 136 R N 0.728 121.303 120.500 0.125 0.000 2.360 136 R HA 0.630 4.969 4.340 -0.001 0.000 0.318 136 R C -0.456 175.890 176.300 0.077 0.000 0.950 136 R CA -0.869 55.306 56.100 0.125 0.000 0.837 136 R CB 1.516 31.880 30.300 0.106 0.000 1.165 136 R HN 0.420 nan 8.270 nan 0.000 0.458 137 V N 5.829 125.783 119.914 0.067 0.000 2.370 137 V HA 0.486 4.605 4.120 -0.001 0.000 0.283 137 V C -0.031 176.083 176.094 0.032 0.000 1.023 137 V CA -0.664 61.656 62.300 0.033 0.000 0.857 137 V CB 1.510 33.343 31.823 0.017 0.000 0.985 137 V HN 0.485 nan 8.190 nan 0.000 0.443 138 L N 5.698 126.942 121.223 0.035 0.000 2.365 138 L HA 0.768 5.108 4.340 -0.001 0.000 0.273 138 L C -0.794 176.109 176.870 0.055 0.000 1.000 138 L CA -0.816 54.047 54.840 0.038 0.000 0.819 138 L CB 2.188 44.306 42.059 0.097 0.000 1.284 138 L HN 0.303 nan 8.230 nan 0.000 0.418 139 V N 0.628 120.537 119.914 -0.009 0.000 2.483 139 V HA 0.270 4.389 4.120 -0.001 0.000 0.297 139 V C 0.243 176.325 176.094 -0.020 0.000 1.027 139 V CA -0.610 61.692 62.300 0.004 0.000 0.855 139 V CB 1.899 33.703 31.823 -0.032 0.000 0.995 139 V HN 0.831 nan 8.190 nan 0.000 0.424 140 T N 4.231 118.834 114.554 0.080 0.000 2.784 140 T HA 0.470 4.819 4.350 -0.001 0.000 0.291 140 T C 0.650 175.343 174.700 -0.012 0.000 0.942 140 T CA 0.584 62.730 62.100 0.076 0.000 1.161 140 T CB 0.108 69.143 68.868 0.279 0.000 0.885 140 T HN 0.941 nan 8.240 nan 0.000 0.534 141 G N 2.794 111.546 108.800 -0.080 0.000 2.702 141 G HA2 0.672 4.632 3.960 -0.001 0.000 0.254 141 G HA3 0.672 4.632 3.960 -0.001 0.000 0.254 141 G C -0.540 174.327 174.900 -0.056 0.000 1.380 141 G CA -0.354 44.687 45.100 -0.098 0.000 1.042 141 G HN 1.082 nan 8.290 nan 0.000 0.557 142 S N -3.046 112.612 115.700 -0.070 0.000 2.611 142 S HA 0.288 4.757 4.470 -0.001 0.000 0.268 142 S C 0.643 175.223 174.600 -0.034 0.000 1.156 142 S CA -0.031 58.168 58.200 -0.003 0.000 0.817 142 S CB 1.215 64.469 63.200 0.090 0.000 1.122 142 S HN 0.547 nan 8.310 nan 0.000 0.466 143 V N 2.459 122.362 119.914 -0.019 0.000 2.453 143 V HA 0.082 4.202 4.120 -0.001 0.000 0.247 143 V C 2.684 178.758 176.094 -0.034 0.000 1.048 143 V CA 2.434 64.693 62.300 -0.069 0.000 1.049 143 V CB -1.159 30.492 31.823 -0.286 0.000 0.672 143 V HN 1.035 nan 8.190 nan 0.000 0.457 144 G N -0.050 108.793 108.800 0.071 0.000 2.537 144 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.220 144 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.220 144 G C 1.337 176.312 174.900 0.125 0.000 1.111 144 G CA 0.930 46.147 45.100 0.195 0.000 0.748 144 G HN 0.622 nan 8.290 nan 0.000 0.564 145 G N -0.506 108.239 108.800 -0.091 0.000 3.088 145 G HA2 0.298 4.257 3.960 -0.001 0.000 0.217 145 G HA3 0.298 4.257 3.960 -0.001 0.000 0.217 145 G C 1.320 175.725 174.900 -0.825 0.000 1.159 145 G CA -0.135 44.781 45.100 -0.306 0.000 0.760 145 G HN 0.410 nan 8.290 nan 0.000 0.550 146 L N -0.404 120.495 121.223 -0.541 0.000 2.642 146 L HA 0.490 4.830 4.340 -0.001 0.000 0.233 146 L C 0.612 177.243 176.870 -0.399 0.000 1.077 146 L CA 0.270 54.816 54.840 -0.491 0.000 0.879 146 L CB 0.217 42.185 42.059 -0.152 0.000 1.151 146 L HN 0.295 nan 8.230 nan 0.000 0.495 147 M N -1.926 117.598 119.600 -0.128 0.000 2.426 147 M HA 0.522 5.001 4.480 -0.001 0.000 0.289 147 M C -0.505 176.008 176.300 0.356 0.000 1.168 147 M CA -0.601 54.730 55.300 0.052 0.000 0.933 147 M CB 1.304 33.829 32.600 -0.125 0.000 1.750 147 M HN -0.118 nan 8.290 nan 0.000 0.494 148 G N 3.146 112.146 108.800 0.333 0.000 2.378 148 G HA2 0.559 4.519 3.960 -0.001 0.000 0.255 148 G HA3 0.559 4.519 3.960 -0.001 0.000 0.255 148 G C -0.918 174.170 174.900 0.314 0.000 1.270 148 G CA -0.571 44.684 45.100 0.257 0.000 0.876 148 G HN 0.691 nan 8.290 nan 0.000 0.521 149 L N 4.670 126.025 121.223 0.220 0.000 2.356 149 L HA 0.368 4.707 4.340 -0.001 0.000 0.277 149 L C -2.000 174.912 176.870 0.070 0.000 0.996 149 L CA -2.188 52.770 54.840 0.196 0.000 0.822 149 L CB 2.624 44.819 42.059 0.228 0.000 1.256 149 L HN 0.357 nan 8.230 nan 0.000 0.413 150 P HA 0.117 nan 4.420 nan 0.000 0.269 150 P C 0.053 177.188 177.300 -0.276 0.000 1.209 150 P CA 0.036 63.038 63.100 -0.164 0.000 0.776 150 P CB 0.420 32.097 31.700 -0.039 0.000 0.876 151 F N -0.499 119.335 119.950 -0.193 0.000 2.825 151 F HA -0.245 4.282 4.527 -0.001 0.000 0.358 151 F C 0.737 176.426 175.800 -0.186 0.000 0.639 151 F CA 1.340 59.184 58.000 -0.259 0.000 1.153 151 F CB -2.685 36.085 39.000 -0.383 0.000 1.610 151 F HN 0.379 nan 8.300 nan 0.000 0.305 152 N N 0.089 118.803 118.700 0.024 0.000 2.338 152 N HA 0.100 4.840 4.740 -0.001 0.000 0.251 152 N C 0.844 176.431 175.510 0.129 0.000 1.199 152 N CA 0.200 53.319 53.050 0.114 0.000 0.879 152 N CB 0.136 38.733 38.487 0.184 0.000 1.159 152 N HN 0.227 nan 8.380 nan 0.000 0.514 153 D N 0.237 120.658 120.400 0.036 0.000 2.268 153 D HA -0.232 4.407 4.640 -0.001 0.000 0.189 153 D C 1.594 177.898 176.300 0.008 0.000 1.010 153 D CA 1.505 55.500 54.000 -0.009 0.000 0.862 153 D CB -0.140 40.637 40.800 -0.038 0.000 0.943 153 D HN 0.127 nan 8.370 nan 0.000 0.451 154 V N 0.180 120.122 119.914 0.047 0.000 2.446 154 V HA -0.197 3.923 4.120 -0.001 0.000 0.244 154 V C 2.198 178.342 176.094 0.083 0.000 1.039 154 V CA 0.964 63.289 62.300 0.043 0.000 1.045 154 V CB -0.805 31.046 31.823 0.046 0.000 0.681 154 V HN 0.095 nan 8.190 nan 0.000 0.459 155 Y N 1.006 121.320 120.300 0.024 0.000 2.069 155 Y HA -0.380 4.170 4.550 -0.000 0.000 0.278 155 Y C 2.568 178.509 175.900 0.069 0.000 1.175 155 Y CA 2.140 60.267 58.100 0.046 0.000 1.134 155 Y CB -0.793 37.700 38.460 0.056 0.000 0.965 155 Y HN 0.254 nan 8.280 nan 0.000 0.498 156 C N -0.019 119.327 119.300 0.077 0.000 2.435 156 C HA -0.019 4.441 4.460 -0.001 0.000 0.279 156 C C 3.039 178.046 174.990 0.028 0.000 1.321 156 C CA 0.816 59.877 59.018 0.073 0.000 1.752 156 C CB -1.820 25.992 27.740 0.120 0.000 1.959 156 C HN 0.741 nan 8.230 nan 0.000 0.500 157 A N 1.327 124.115 122.820 -0.053 0.000 1.877 157 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 157 A C 2.345 179.921 177.584 -0.013 0.000 1.186 157 A CA 2.398 54.388 52.037 -0.080 0.000 0.620 157 A CB -0.962 17.995 19.000 -0.073 0.000 0.822 157 A HN 0.669 nan 8.150 nan 0.000 0.443 158 S N -0.438 115.236 115.700 -0.043 0.000 2.383 158 S HA -0.166 4.304 4.470 -0.001 0.000 0.227 158 S C 1.909 176.456 174.600 -0.089 0.000 1.026 158 S CA 1.443 59.607 58.200 -0.060 0.000 0.981 158 S CB -0.261 62.898 63.200 -0.068 0.000 0.818 158 S HN 0.410 nan 8.310 nan 0.000 0.472 159 K N 0.748 121.046 120.400 -0.169 0.000 2.057 159 K HA 0.084 4.404 4.320 -0.001 0.000 0.206 159 K C 1.720 178.302 176.600 -0.030 0.000 1.050 159 K CA 1.013 57.204 56.287 -0.160 0.000 0.935 159 K CB -0.956 31.359 32.500 -0.307 0.000 0.715 159 K HN 0.484 nan 8.250 nan 0.000 0.439 160 F N 1.591 121.463 119.950 -0.130 0.000 2.126 160 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 160 F C 2.475 178.230 175.800 -0.075 0.000 1.096 160 F CA 1.226 59.174 58.000 -0.088 0.000 1.255 160 F CB -0.879 38.077 39.000 -0.073 0.000 0.997 160 F HN 0.032 nan 8.300 nan 0.000 0.479 161 A N 0.334 123.219 122.820 0.108 0.000 1.896 161 A HA -0.244 4.076 4.320 -0.001 0.000 0.220 161 A C 2.281 179.866 177.584 0.003 0.000 1.206 161 A CA 2.131 54.191 52.037 0.038 0.000 0.647 161 A CB -1.256 17.751 19.000 0.011 0.000 0.828 161 A HN 0.417 nan 8.150 nan 0.000 0.455 162 L N -0.888 120.321 121.223 -0.024 0.000 2.093 162 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 162 L C 2.679 179.511 176.870 -0.063 0.000 1.085 162 L CA 1.090 55.903 54.840 -0.046 0.000 0.755 162 L CB -0.590 41.431 42.059 -0.063 0.000 0.904 162 L HN 0.398 nan 8.230 nan 0.000 0.435 163 E N 0.370 120.518 120.200 -0.087 0.000 2.049 163 E HA -0.207 4.143 4.350 -0.001 0.000 0.198 163 E C 2.155 178.717 176.600 -0.063 0.000 1.007 163 E CA 1.649 57.985 56.400 -0.106 0.000 0.809 163 E CB -0.437 29.160 29.700 -0.173 0.000 0.749 163 E HN 0.547 nan 8.360 nan 0.000 0.450 164 G N 1.406 110.186 108.800 -0.032 0.000 2.394 164 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.214 164 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.214 164 G C 1.661 176.550 174.900 -0.018 0.000 1.176 164 G CA 0.667 45.758 45.100 -0.014 0.000 0.786 164 G HN 0.222 nan 8.290 nan 0.000 0.533 165 L N 0.503 121.715 121.223 -0.019 0.000 2.079 165 L HA -0.068 4.271 4.340 -0.001 0.000 0.210 165 L C 2.583 179.436 176.870 -0.028 0.000 1.081 165 L CA 1.786 56.614 54.840 -0.021 0.000 0.752 165 L CB -0.631 41.416 42.059 -0.020 0.000 0.896 165 L HN 0.245 nan 8.230 nan 0.000 0.433 166 C N -0.847 118.432 119.300 -0.036 0.000 2.492 166 C HA -0.025 4.434 4.460 -0.001 0.000 0.279 166 C C 2.622 177.591 174.990 -0.036 0.000 1.335 166 C CA 0.582 59.577 59.018 -0.039 0.000 1.734 166 C CB -0.485 27.225 27.740 -0.049 0.000 2.027 166 C HN 0.673 nan 8.230 nan 0.000 0.496 167 E N 1.193 121.370 120.200 -0.038 0.000 2.058 167 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 167 E C 2.108 178.695 176.600 -0.022 0.000 0.997 167 E CA 1.723 58.104 56.400 -0.031 0.000 0.801 167 E CB 0.032 29.712 29.700 -0.033 0.000 0.746 167 E HN 0.549 nan 8.360 nan 0.000 0.450 168 S N 0.533 116.220 115.700 -0.021 0.000 2.343 168 S HA -0.146 4.324 4.470 -0.001 0.000 0.219 168 S C 1.978 176.565 174.600 -0.022 0.000 1.033 168 S CA 1.070 59.260 58.200 -0.017 0.000 1.014 168 S CB -0.425 62.765 63.200 -0.016 0.000 0.915 168 S HN 0.238 nan 8.310 nan 0.000 0.435 169 L N 1.414 122.618 121.223 -0.032 0.000 1.978 169 L HA -0.276 4.063 4.340 -0.001 0.000 0.218 169 L C 2.827 179.672 176.870 -0.042 0.000 1.075 169 L CA 1.560 56.371 54.840 -0.048 0.000 0.767 169 L CB -0.793 41.234 42.059 -0.053 0.000 0.890 169 L HN 0.369 nan 8.230 nan 0.000 0.434 170 A N -0.664 122.140 122.820 -0.026 0.000 1.948 170 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 170 A C 2.260 179.849 177.584 0.008 0.000 1.177 170 A CA 2.097 54.128 52.037 -0.009 0.000 0.636 170 A CB -0.915 18.084 19.000 -0.003 0.000 0.815 170 A HN 0.282 nan 8.150 nan 0.000 0.449 171 V N -0.714 119.204 119.914 0.007 0.000 2.515 171 V HA -0.191 3.928 4.120 -0.001 0.000 0.250 171 V C 2.403 178.523 176.094 0.043 0.000 1.058 171 V CA 1.808 64.121 62.300 0.022 0.000 1.064 171 V CB -0.620 31.210 31.823 0.013 0.000 0.675 171 V HN 0.587 nan 8.190 nan 0.000 0.461 172 L N -0.549 120.689 121.223 0.026 0.000 2.131 172 L HA 0.062 4.402 4.340 -0.001 0.000 0.206 172 L C 1.989 178.927 176.870 0.113 0.000 1.087 172 L CA 1.712 56.583 54.840 0.052 0.000 0.767 172 L CB -0.331 41.714 42.059 -0.023 0.000 0.917 172 L HN 0.189 nan 8.230 nan 0.000 0.441 173 L N -1.163 120.075 121.223 0.025 0.000 2.552 173 L HA -0.086 4.253 4.340 -0.001 0.000 0.227 173 L C 2.204 179.185 176.870 0.185 0.000 1.146 173 L CA -0.139 54.735 54.840 0.057 0.000 0.858 173 L CB -0.468 41.545 42.059 -0.076 0.000 0.969 173 L HN 0.310 nan 8.230 nan 0.000 0.451 174 L N 2.055 123.359 121.223 0.134 0.000 1.980 174 L HA -0.188 4.152 4.340 -0.001 0.000 0.232 174 L C -0.544 176.374 176.870 0.081 0.000 1.092 174 L CA 2.452 57.344 54.840 0.087 0.000 0.808 174 L CB -1.408 40.693 42.059 0.071 0.000 0.908 174 L HN 0.174 nan 8.230 nan 0.000 0.442 175 P HA -0.002 nan 4.420 nan 0.000 0.253 175 P C 0.847 178.070 177.300 -0.128 0.000 1.459 175 P CA 0.479 63.562 63.100 -0.029 0.000 0.908 175 P CB -0.313 31.339 31.700 -0.080 0.000 1.470 176 F N 0.494 120.405 119.950 -0.064 0.000 2.789 176 F HA 0.260 4.788 4.527 0.001 0.000 0.300 176 F C 2.078 177.827 175.800 -0.086 0.000 1.132 176 F CA 1.128 59.090 58.000 -0.064 0.000 1.404 176 F CB -0.548 38.414 39.000 -0.064 0.000 1.114 176 F HN 0.123 nan 8.300 nan 0.000 0.584 177 G N 0.429 109.229 108.800 0.001 0.000 2.196 177 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.268 177 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.268 177 G C 0.165 174.893 174.900 -0.286 0.000 0.975 177 G CA 0.427 45.470 45.100 -0.095 0.000 0.648 177 G HN 0.174 nan 8.290 nan 0.000 0.538 178 V N 1.254 121.041 119.914 -0.211 0.000 2.383 178 V HA 0.501 4.620 4.120 -0.001 0.000 0.275 178 V C 0.186 176.087 176.094 -0.322 0.000 1.036 178 V CA -0.729 61.461 62.300 -0.184 0.000 0.889 178 V CB 1.098 32.890 31.823 -0.052 0.000 0.985 178 V HN 0.397 nan 8.190 nan 0.000 0.459 179 H N 4.572 123.679 119.070 0.061 0.000 2.519 179 H HA 0.636 5.191 4.556 -0.002 0.000 0.316 179 H C -0.439 174.912 175.328 0.037 0.000 1.065 179 H CA -0.325 55.755 56.048 0.053 0.000 1.264 179 H CB 1.438 31.236 29.762 0.061 0.000 1.413 179 H HN 0.551 nan 8.280 nan 0.000 0.465 180 L N 2.564 123.856 121.223 0.115 0.000 2.341 180 L HA 0.575 4.915 4.340 -0.001 0.000 0.278 180 L C -0.759 176.150 176.870 0.065 0.000 1.005 180 L CA -0.205 54.673 54.840 0.063 0.000 0.818 180 L CB 1.154 43.222 42.059 0.015 0.000 1.259 180 L HN 0.569 nan 8.230 nan 0.000 0.418 181 S N 4.382 120.109 115.700 0.046 0.000 2.541 181 S HA 0.619 5.089 4.470 -0.001 0.000 0.280 181 S C -0.822 173.754 174.600 -0.040 0.000 1.112 181 S CA -0.554 57.670 58.200 0.039 0.000 0.925 181 S CB 1.853 65.149 63.200 0.160 0.000 1.067 181 S HN 0.450 nan 8.310 nan 0.000 0.479 182 L N 2.941 124.112 121.223 -0.087 0.000 2.357 182 L HA 0.543 4.883 4.340 -0.001 0.000 0.273 182 L C -0.621 176.115 176.870 -0.223 0.000 1.080 182 L CA -0.525 54.221 54.840 -0.157 0.000 0.803 182 L CB 0.622 42.574 42.059 -0.178 0.000 1.174 182 L HN 0.461 nan 8.230 nan 0.000 0.443 183 I N 2.729 123.108 120.570 -0.318 0.000 2.382 183 I HA 0.255 4.425 4.170 -0.001 0.000 0.285 183 I C -0.415 175.514 176.117 -0.312 0.000 1.007 183 I CA -0.523 60.522 61.300 -0.426 0.000 1.142 183 I CB 1.413 38.855 38.000 -0.929 0.000 1.289 183 I HN 0.555 nan 8.210 nan 0.000 0.453 184 E N 5.603 125.610 120.200 -0.321 0.000 2.081 184 E HA 0.308 4.657 4.350 -0.001 0.000 0.281 184 E C -0.671 175.893 176.600 -0.061 0.000 0.986 184 E CA -0.296 55.967 56.400 -0.228 0.000 0.796 184 E CB 1.777 31.238 29.700 -0.399 0.000 1.085 184 E HN 0.493 nan 8.360 nan 0.000 0.398 185 C N 1.983 121.282 119.300 -0.002 0.000 2.364 185 C HA 0.774 5.234 4.460 -0.001 0.000 0.356 185 C C 1.339 176.381 174.990 0.087 0.000 1.201 185 C CA -0.820 58.239 59.018 0.067 0.000 2.227 185 C CB 0.878 28.665 27.740 0.078 0.000 2.387 185 C HN 0.824 nan 8.230 nan 0.000 0.546 186 G N 1.353 110.236 108.800 0.139 0.000 2.630 186 G HA2 0.658 4.617 3.960 -0.001 0.000 0.223 186 G HA3 0.658 4.617 3.960 -0.001 0.000 0.223 186 G C -2.442 172.528 174.900 0.117 0.000 1.434 186 G CA -0.533 44.632 45.100 0.109 0.000 1.057 186 G HN 0.683 nan 8.290 nan 0.000 0.570 187 P HA 0.376 nan 4.420 nan 0.000 0.272 187 P C -1.053 176.258 177.300 0.019 0.000 1.240 187 P CA -0.144 63.056 63.100 0.166 0.000 0.791 187 P CB 1.560 33.396 31.700 0.227 0.000 0.978 188 V N 1.588 121.549 119.914 0.078 0.000 2.653 188 V HA 0.144 4.264 4.120 -0.001 0.000 0.298 188 V C 0.322 176.476 176.094 0.101 0.000 1.097 188 V CA -0.725 61.562 62.300 -0.021 0.000 0.908 188 V CB 1.112 32.969 31.823 0.057 0.000 1.024 188 V HN 0.629 nan 8.190 nan 0.000 0.435 200 P HA -0.264 nan 4.420 nan 0.000 0.222 200 P C 1.536 179.020 177.300 0.306 0.000 1.157 200 P CA 1.812 65.126 63.100 0.357 0.000 0.905 200 P CB 0.056 31.949 31.700 0.322 0.000 0.792 201 E N 0.167 120.453 120.200 0.143 0.000 2.058 201 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 201 E C 1.926 178.547 176.600 0.035 0.000 0.997 201 E CA 1.614 58.039 56.400 0.041 0.000 0.801 201 E CB -0.257 29.459 29.700 0.027 0.000 0.746 201 E HN 0.365 nan 8.360 nan 0.000 0.450 202 E N -0.287 119.957 120.200 0.074 0.000 2.072 202 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 202 E C 2.258 178.912 176.600 0.089 0.000 0.982 202 E CA 1.081 57.519 56.400 0.064 0.000 0.803 202 E CB 0.124 29.860 29.700 0.060 0.000 0.755 202 E HN 0.094 nan 8.360 nan 0.000 0.453 203 V N 1.747 121.761 119.914 0.166 0.000 2.332 203 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 203 V C 2.337 178.554 176.094 0.205 0.000 1.055 203 V CA 1.447 63.876 62.300 0.214 0.000 1.038 203 V CB -0.463 31.562 31.823 0.337 0.000 0.651 203 V HN 0.359 nan 8.190 nan 0.000 0.450 204 L N -0.133 121.155 121.223 0.108 0.000 2.043 204 L HA -0.270 4.070 4.340 -0.001 0.000 0.212 204 L C 2.404 179.216 176.870 -0.097 0.000 1.075 204 L CA 2.238 56.949 54.840 -0.216 0.000 0.752 204 L CB -0.636 41.084 42.059 -0.565 0.000 0.891 204 L HN 0.400 nan 8.230 nan 0.000 0.432 205 D N -0.164 120.209 120.400 -0.044 0.000 2.126 205 D HA -0.244 4.396 4.640 -0.001 0.000 0.190 205 D C 2.054 178.357 176.300 0.004 0.000 1.001 205 D CA 1.484 55.473 54.000 -0.017 0.000 0.841 205 D CB -0.144 40.657 40.800 0.000 0.000 0.949 205 D HN 0.180 nan 8.370 nan 0.000 0.446 206 R N -0.840 119.676 120.500 0.026 0.000 2.325 206 R HA 0.160 4.499 4.340 -0.001 0.000 0.214 206 R C 0.171 176.497 176.300 0.044 0.000 0.961 206 R CA 0.299 56.418 56.100 0.031 0.000 1.086 206 R CB 0.295 30.614 30.300 0.030 0.000 1.037 206 R HN 0.057 nan 8.270 nan 0.000 0.493 207 T N -1.049 113.538 114.554 0.054 0.000 2.718 207 T HA 0.029 4.379 4.350 -0.001 0.000 0.306 207 T C -1.552 173.196 174.700 0.081 0.000 1.485 207 T CA -1.070 61.079 62.100 0.082 0.000 0.997 207 T CB 1.063 70.009 68.868 0.131 0.000 1.504 207 T HN 0.228 nan 8.240 nan 0.000 0.497 208 D N 1.114 121.582 120.400 0.114 0.000 2.372 208 D HA 0.069 4.708 4.640 -0.001 0.000 0.243 208 D C 1.203 177.586 176.300 0.137 0.000 1.297 208 D CA -0.442 53.637 54.000 0.131 0.000 0.958 208 D CB 0.778 41.693 40.800 0.191 0.000 1.114 208 D HN 0.406 nan 8.370 nan 0.000 0.496 209 I N -0.293 120.320 120.570 0.071 0.000 2.716 209 I HA -0.174 3.995 4.170 -0.001 0.000 0.259 209 I C 2.195 178.292 176.117 -0.035 0.000 1.172 209 I CA 0.753 62.023 61.300 -0.049 0.000 1.478 209 I CB -0.274 37.600 38.000 -0.210 0.000 1.104 209 I HN 0.343 nan 8.210 nan 0.000 0.439 210 H N -0.464 118.714 119.070 0.181 0.000 2.395 210 H HA -0.046 4.509 4.556 -0.001 0.000 0.299 210 H C 1.993 177.496 175.328 0.291 0.000 1.070 210 H CA 1.765 57.935 56.048 0.204 0.000 1.356 210 H CB -0.706 29.123 29.762 0.112 0.000 1.401 210 H HN 0.307 nan 8.280 nan 0.000 0.524 211 T N 1.791 116.572 114.554 0.378 0.000 2.588 211 T HA -0.188 4.161 4.350 -0.001 0.000 0.261 211 T C 1.844 176.811 174.700 0.444 0.000 1.069 211 T CA 1.329 63.670 62.100 0.401 0.000 1.172 211 T CB -0.852 68.218 68.868 0.336 0.000 0.863 211 T HN 0.174 nan 8.240 nan 0.000 0.408 212 F N 1.715 121.809 119.950 0.239 0.000 2.106 212 F HA -0.321 4.205 4.527 -0.001 0.000 0.299 212 F C 2.398 178.352 175.800 0.257 0.000 1.082 212 F CA 2.416 60.556 58.000 0.232 0.000 1.244 212 F CB -0.490 38.604 39.000 0.157 0.000 0.997 212 F HN 0.463 nan 8.300 nan 0.000 0.486 213 H N -0.511 118.747 119.070 0.313 0.000 2.423 213 H HA -0.014 4.541 4.556 -0.001 0.000 0.297 213 H C 2.224 177.689 175.328 0.228 0.000 1.075 213 H CA 1.408 57.581 56.048 0.210 0.000 1.342 213 H CB -0.096 29.754 29.762 0.146 0.000 1.395 213 H HN 0.017 nan 8.280 nan 0.000 0.530 214 R N -0.378 120.231 120.500 0.182 0.000 2.115 214 R HA -0.095 4.244 4.340 -0.001 0.000 0.226 214 R C 1.962 178.508 176.300 0.410 0.000 1.100 214 R CA 0.884 57.138 56.100 0.257 0.000 0.980 214 R CB -0.836 29.648 30.300 0.306 0.000 0.875 214 R HN 0.378 nan 8.270 nan 0.000 0.445 215 F N 0.896 120.747 119.950 -0.166 0.000 2.113 215 F HA -0.224 4.303 4.527 -0.001 0.000 0.297 215 F C 2.238 177.855 175.800 -0.304 0.000 1.103 215 F CA 0.867 58.432 58.000 -0.725 0.000 1.248 215 F CB -0.893 37.539 39.000 -0.947 0.000 0.999 215 F HN -0.017 nan 8.300 nan 0.000 0.475 216 Y N 1.266 121.273 120.300 -0.488 0.000 2.097 216 Y HA -0.291 4.258 4.550 -0.001 0.000 0.282 216 Y C 2.631 178.368 175.900 -0.271 0.000 1.152 216 Y CA 2.487 60.308 58.100 -0.465 0.000 1.136 216 Y CB -0.838 37.403 38.460 -0.365 0.000 0.975 216 Y HN 0.198 nan 8.280 nan 0.000 0.498 217 Q N -1.244 118.554 119.800 -0.003 0.000 2.112 217 Q HA -0.309 4.030 4.340 -0.001 0.000 0.206 217 Q C 2.132 178.097 176.000 -0.058 0.000 0.987 217 Q CA 2.224 58.032 55.803 0.008 0.000 0.858 217 Q CB -0.640 28.200 28.738 0.169 0.000 0.905 217 Q HN 0.755 nan 8.270 nan 0.000 0.420 218 Y N 0.792 121.075 120.300 -0.027 0.000 2.181 218 Y HA -0.189 4.361 4.550 -0.001 0.000 0.288 218 Y C 1.729 177.536 175.900 -0.155 0.000 1.146 218 Y CA 1.303 59.385 58.100 -0.030 0.000 1.164 218 Y CB -0.137 38.483 38.460 0.267 0.000 0.982 218 Y HN 0.006 nan 8.280 nan 0.000 0.515 219 L N -0.371 120.555 121.223 -0.495 0.000 2.131 219 L HA -0.070 4.269 4.340 -0.001 0.000 0.206 219 L C 2.794 179.331 176.870 -0.555 0.000 1.087 219 L CA 0.878 55.355 54.840 -0.605 0.000 0.767 219 L CB -0.866 40.803 42.059 -0.650 0.000 0.917 219 L HN 0.330 nan 8.230 nan 0.000 0.441 220 A N -0.446 122.022 122.820 -0.587 0.000 1.902 220 A HA -0.298 4.022 4.320 -0.001 0.000 0.217 220 A C 2.104 179.506 177.584 -0.303 0.000 1.181 220 A CA 1.923 53.686 52.037 -0.457 0.000 0.623 220 A CB -0.792 17.915 19.000 -0.489 0.000 0.818 220 A HN 0.479 nan 8.150 nan 0.000 0.443 221 H N 0.882 119.725 119.070 -0.379 0.000 2.321 221 H HA -0.115 4.441 4.556 -0.001 0.000 0.300 221 H C 2.427 177.565 175.328 -0.317 0.000 1.087 221 H CA 2.421 58.282 56.048 -0.312 0.000 1.319 221 H CB -0.096 29.470 29.762 -0.327 0.000 1.379 221 H HN 0.537 nan 8.280 nan 0.000 0.501 222 S N -0.301 115.095 115.700 -0.507 0.000 2.470 222 S HA -0.040 4.430 4.470 -0.001 0.000 0.225 222 S C 2.015 176.447 174.600 -0.280 0.000 1.006 222 S CA 0.302 58.228 58.200 -0.456 0.000 0.934 222 S CB -0.037 62.808 63.200 -0.592 0.000 0.778 222 S HN 0.325 nan 8.310 nan 0.000 0.517 223 K N 0.598 120.828 120.400 -0.283 0.000 2.077 223 K HA -0.180 4.140 4.320 -0.001 0.000 0.213 223 K C 2.432 178.977 176.600 -0.092 0.000 1.051 223 K CA 1.827 58.018 56.287 -0.161 0.000 0.929 223 K CB -0.231 32.158 32.500 -0.185 0.000 0.715 223 K HN 0.366 nan 8.250 nan 0.000 0.451 224 Q N 0.140 119.827 119.800 -0.189 0.000 2.079 224 Q HA -0.089 4.251 4.340 -0.001 0.000 0.200 224 Q C 2.198 178.111 176.000 -0.145 0.000 0.974 224 Q CA 0.998 56.700 55.803 -0.168 0.000 0.840 224 Q CB -0.233 28.374 28.738 -0.217 0.000 0.898 224 Q HN 0.137 nan 8.270 nan 0.000 0.430 225 V N 0.496 120.287 119.914 -0.205 0.000 2.453 225 V HA -0.197 3.922 4.120 -0.001 0.000 0.247 225 V C 2.007 178.099 176.094 -0.004 0.000 1.048 225 V CA 1.348 63.577 62.300 -0.118 0.000 1.049 225 V CB -0.671 31.083 31.823 -0.116 0.000 0.672 225 V HN 0.186 nan 8.190 nan 0.000 0.457 226 F N 1.199 121.089 119.950 -0.099 0.000 2.026 226 F HA -0.198 4.328 4.527 -0.001 0.000 0.296 226 F C 2.657 178.457 175.800 0.000 0.000 1.133 226 F CA 2.073 60.048 58.000 -0.043 0.000 1.188 226 F CB -0.406 38.566 39.000 -0.047 0.000 0.968 226 F HN -0.106 nan 8.300 nan 0.000 0.476 227 R N 0.028 120.596 120.500 0.114 0.000 2.178 227 R HA -0.280 4.060 4.340 -0.001 0.000 0.257 227 R C 2.122 178.393 176.300 -0.048 0.000 1.163 227 R CA 2.233 58.353 56.100 0.034 0.000 0.981 227 R CB -0.542 29.779 30.300 0.034 0.000 0.878 227 R HN 0.655 nan 8.270 nan 0.000 0.454 228 E N -1.892 118.261 120.200 -0.079 0.000 2.476 228 E HA 0.066 4.415 4.350 -0.001 0.000 0.199 228 E C 0.834 177.358 176.600 -0.126 0.000 1.021 228 E CA 0.618 56.964 56.400 -0.089 0.000 0.907 228 E CB 0.742 30.393 29.700 -0.081 0.000 0.974 228 E HN 0.298 nan 8.360 nan 0.000 0.489 229 A N 0.748 123.465 122.820 -0.172 0.000 2.425 229 A HA 0.572 4.891 4.320 -0.001 0.000 0.201 229 A C 0.964 178.378 177.584 -0.283 0.000 1.431 229 A CA 0.227 52.158 52.037 -0.177 0.000 1.066 229 A CB 0.336 19.277 19.000 -0.098 0.000 1.318 229 A HN 0.261 nan 8.150 nan 0.000 0.534 230 A N 0.974 123.466 122.820 -0.546 0.000 2.584 230 A HA 0.350 4.669 4.320 -0.001 0.000 0.239 230 A C 0.294 177.433 177.584 -0.742 0.000 1.043 230 A CA 0.498 52.007 52.037 -0.880 0.000 0.756 230 A CB -0.204 17.696 19.000 -1.833 0.000 0.963 230 A HN 0.620 nan 8.150 nan 0.000 0.511 231 Q N 1.470 120.983 119.800 -0.479 0.000 2.212 231 Q HA 0.204 4.543 4.340 -0.001 0.000 0.238 231 Q C -0.224 175.584 176.000 -0.321 0.000 0.955 231 Q CA -0.603 55.004 55.803 -0.327 0.000 0.906 231 Q CB 0.884 29.536 28.738 -0.144 0.000 1.215 231 Q HN 0.868 nan 8.270 nan 0.000 0.478 232 N N 2.205 120.802 118.700 -0.172 0.000 2.492 232 N HA -0.005 4.734 4.740 -0.001 0.000 0.262 232 N C -1.771 173.677 175.510 -0.104 0.000 1.202 232 N CA -1.061 51.938 53.050 -0.085 0.000 0.926 232 N CB 0.623 39.094 38.487 -0.027 0.000 1.078 232 N HN 0.396 nan 8.380 nan 0.000 0.454 233 P HA -0.079 nan 4.420 nan 0.000 0.230 233 P C 0.268 177.514 177.300 -0.091 0.000 1.158 233 P CA 1.120 64.107 63.100 -0.189 0.000 0.769 233 P CB 0.342 31.761 31.700 -0.469 0.000 0.807 234 E N 0.460 120.631 120.200 -0.048 0.000 2.046 234 E HA -0.178 4.171 4.350 -0.001 0.000 0.190 234 E C 2.163 178.771 176.600 0.014 0.000 0.982 234 E CA 1.016 57.430 56.400 0.022 0.000 0.800 234 E CB -0.428 29.302 29.700 0.050 0.000 0.756 234 E HN 0.308 nan 8.360 nan 0.000 0.449 235 E N 0.340 120.540 120.200 0.000 0.000 2.058 235 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 235 E C 1.963 178.580 176.600 0.028 0.000 0.997 235 E CA 1.416 57.820 56.400 0.007 0.000 0.801 235 E CB 0.074 29.767 29.700 -0.011 0.000 0.746 235 E HN 0.034 nan 8.360 nan 0.000 0.450 236 V N 1.128 121.060 119.914 0.030 0.000 2.220 236 V HA -0.326 3.794 4.120 -0.001 0.000 0.246 236 V C 2.448 178.647 176.094 0.176 0.000 1.049 236 V CA 1.961 64.315 62.300 0.090 0.000 1.003 236 V CB -1.088 30.790 31.823 0.092 0.000 0.634 236 V HN 0.528 nan 8.190 nan 0.000 0.444 237 A N -0.274 122.615 122.820 0.116 0.000 1.954 237 A HA -0.378 3.942 4.320 -0.001 0.000 0.222 237 A C 2.140 179.778 177.584 0.090 0.000 1.199 237 A CA 2.662 54.730 52.037 0.052 0.000 0.657 237 A CB -0.692 18.293 19.000 -0.026 0.000 0.823 237 A HN 0.595 nan 8.150 nan 0.000 0.463 238 E N -0.484 119.755 120.200 0.066 0.000 2.268 238 E HA -0.052 4.297 4.350 -0.001 0.000 0.195 238 E C 1.726 178.353 176.600 0.046 0.000 0.995 238 E CA 1.055 57.480 56.400 0.043 0.000 0.836 238 E CB -0.285 29.432 29.700 0.028 0.000 0.763 238 E HN 0.363 nan 8.360 nan 0.000 0.491 239 V N 0.262 120.217 119.914 0.069 0.000 2.626 239 V HA -0.175 3.944 4.120 -0.001 0.000 0.252 239 V C 1.679 177.717 176.094 -0.094 0.000 1.067 239 V CA 1.272 63.562 62.300 -0.017 0.000 1.081 239 V CB -0.672 31.134 31.823 -0.027 0.000 0.686 239 V HN 0.214 nan 8.190 nan 0.000 0.468 240 F N -0.052 119.801 119.950 -0.161 0.000 2.234 240 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 240 F C 1.917 177.588 175.800 -0.214 0.000 1.087 240 F CA 1.197 59.078 58.000 -0.198 0.000 1.340 240 F CB -0.551 38.356 39.000 -0.156 0.000 1.031 240 F HN 0.113 nan 8.300 nan 0.000 0.500 241 L N -0.981 120.253 121.223 0.019 0.000 2.240 241 L HA -0.069 4.270 4.340 -0.001 0.000 0.211 241 L C 2.236 179.074 176.870 -0.054 0.000 1.106 241 L CA 1.212 56.035 54.840 -0.028 0.000 0.793 241 L CB -1.401 40.652 42.059 -0.010 0.000 0.927 241 L HN 0.018 nan 8.230 nan 0.000 0.446 242 T N -0.041 114.456 114.554 -0.093 0.000 2.665 242 T HA -0.266 4.084 4.350 -0.001 0.000 0.268 242 T C 2.057 176.596 174.700 -0.268 0.000 1.035 242 T CA 1.647 63.665 62.100 -0.137 0.000 1.151 242 T CB -0.359 68.436 68.868 -0.121 0.000 0.862 242 T HN 0.438 nan 8.240 nan 0.000 0.438 243 A N 1.763 124.267 122.820 -0.527 0.000 1.873 243 A HA 0.012 4.331 4.320 -0.001 0.000 0.215 243 A C 2.258 179.700 177.584 -0.237 0.000 1.186 243 A CA 1.672 53.300 52.037 -0.680 0.000 0.616 243 A CB -0.711 17.723 19.000 -0.945 0.000 0.823 243 A HN 0.573 nan 8.150 nan 0.000 0.442 244 L N -2.050 119.094 121.223 -0.132 0.000 2.376 244 L HA 0.090 4.430 4.340 -0.001 0.000 0.219 244 L C 1.771 178.650 176.870 0.015 0.000 1.133 244 L CA 1.610 56.434 54.840 -0.027 0.000 0.816 244 L CB -0.375 41.688 42.059 0.006 0.000 0.933 244 L HN 0.234 nan 8.230 nan 0.000 0.449 245 R N 0.768 121.269 120.500 0.002 0.000 2.290 245 R HA 0.440 4.780 4.340 -0.001 0.000 0.197 245 R C 0.936 177.233 176.300 -0.005 0.000 0.913 245 R CA 0.395 56.508 56.100 0.021 0.000 1.040 245 R CB -0.027 30.295 30.300 0.036 0.000 0.992 245 R HN 0.376 nan 8.270 nan 0.000 0.500 246 A N 3.318 126.124 122.820 -0.024 0.000 2.548 246 A HA 0.112 4.431 4.320 -0.001 0.000 0.247 246 A C -1.344 176.218 177.584 -0.037 0.000 1.067 246 A CA -1.043 50.993 52.037 -0.002 0.000 0.757 246 A CB 0.114 19.151 19.000 0.061 0.000 0.996 246 A HN 0.034 nan 8.150 nan 0.000 0.504 247 P HA -0.082 nan 4.420 nan 0.000 0.218 247 P C 0.170 177.416 177.300 -0.091 0.000 1.148 247 P CA 1.361 64.433 63.100 -0.046 0.000 0.822 247 P CB 0.267 31.959 31.700 -0.014 0.000 0.784 248 K N 0.408 120.770 120.400 -0.062 0.000 2.701 248 K HA 0.304 4.624 4.320 -0.001 0.000 0.212 248 K C -2.626 173.963 176.600 -0.017 0.000 1.035 248 K CA -1.582 54.667 56.287 -0.065 0.000 1.048 248 K CB 1.715 34.213 32.500 -0.003 0.000 1.234 248 K HN 0.092 nan 8.250 nan 0.000 0.540 249 P HA 0.111 nan 4.420 nan 0.000 0.279 249 P C 0.190 177.545 177.300 0.092 0.000 1.239 249 P CA -0.154 63.021 63.100 0.125 0.000 0.789 249 P CB 0.741 32.521 31.700 0.134 0.000 0.933 250 T N -0.471 114.071 114.554 -0.020 0.000 2.788 250 T HA 0.124 4.473 4.350 -0.001 0.000 0.280 250 T C 1.060 175.694 174.700 -0.111 0.000 0.984 250 T CA -0.627 61.383 62.100 -0.150 0.000 0.972 250 T CB 0.348 69.019 68.868 -0.328 0.000 1.039 250 T HN 0.254 nan 8.240 nan 0.000 0.530 251 L N -0.751 120.405 121.223 -0.112 0.000 2.313 251 L HA 0.407 4.747 4.340 -0.001 0.000 0.214 251 L C 1.084 177.867 176.870 -0.145 0.000 1.119 251 L CA 1.101 55.898 54.840 -0.071 0.000 0.809 251 L CB -0.346 41.678 42.059 -0.058 0.000 0.933 251 L HN 0.672 nan 8.230 nan 0.000 0.449 252 R N -0.911 119.417 120.500 -0.287 0.000 2.621 252 R HA 0.415 4.754 4.340 -0.001 0.000 0.284 252 R C -1.830 174.087 176.300 -0.638 0.000 0.998 252 R CA -0.650 55.217 56.100 -0.387 0.000 0.895 252 R CB 1.354 31.448 30.300 -0.344 0.000 1.195 252 R HN 0.017 nan 8.270 nan 0.000 0.450 253 Y N 2.874 122.908 120.300 -0.443 0.000 2.409 253 Y HA 0.459 5.008 4.550 -0.000 0.000 0.343 253 Y C -0.649 174.880 175.900 -0.617 0.000 0.973 253 Y CA -0.615 57.266 58.100 -0.365 0.000 1.064 253 Y CB 1.535 39.850 38.460 -0.242 0.000 1.207 253 Y HN 0.387 nan 8.280 nan 0.000 0.452 254 F N 0.506 120.489 119.950 0.056 0.000 2.436 254 F HA 0.259 4.785 4.527 -0.002 0.000 0.340 254 F C 1.366 177.196 175.800 0.049 0.000 1.113 254 F CA -0.748 57.273 58.000 0.035 0.000 1.022 254 F CB 1.982 40.997 39.000 0.024 0.000 1.128 254 F HN 0.597 nan 8.300 nan 0.000 0.466 255 T N -2.198 112.460 114.554 0.172 0.000 3.023 255 T HA 0.024 4.374 4.350 -0.001 0.000 0.266 255 T C 0.652 175.435 174.700 0.138 0.000 1.093 255 T CA 1.000 63.172 62.100 0.122 0.000 1.129 255 T CB -0.086 68.828 68.868 0.075 0.000 0.899 255 T HN 0.581 nan 8.240 nan 0.000 0.491 256 T N -0.551 114.122 114.554 0.199 0.000 2.894 256 T HA 0.342 4.692 4.350 -0.001 0.000 0.309 256 T C -0.272 174.500 174.700 0.120 0.000 1.208 256 T CA -0.664 61.515 62.100 0.132 0.000 1.016 256 T CB 2.145 71.081 68.868 0.113 0.000 1.192 256 T HN 0.057 nan 8.240 nan 0.000 0.491 257 E N 1.256 121.464 120.200 0.013 0.000 2.474 257 E HA 0.091 4.440 4.350 -0.001 0.000 0.194 257 E C 1.944 178.475 176.600 -0.114 0.000 1.041 257 E CA -0.181 56.181 56.400 -0.063 0.000 0.874 257 E CB 0.190 29.846 29.700 -0.073 0.000 0.914 257 E HN 0.489 nan 8.360 nan 0.000 0.498 258 R N -0.181 120.212 120.500 -0.179 0.000 2.103 258 R HA -0.162 4.177 4.340 -0.001 0.000 0.242 258 R C 1.261 177.270 176.300 -0.485 0.000 1.142 258 R CA 1.428 57.280 56.100 -0.414 0.000 0.960 258 R CB -0.079 29.821 30.300 -0.667 0.000 0.858 258 R HN 0.111 nan 8.270 nan 0.000 0.439 259 F N -0.468 119.475 119.950 -0.010 0.000 2.765 259 F HA 0.051 4.577 4.527 -0.001 0.000 0.302 259 F C 1.542 177.318 175.800 -0.039 0.000 1.111 259 F CA -0.207 57.798 58.000 0.008 0.000 1.359 259 F CB 0.056 39.089 39.000 0.054 0.000 1.097 259 F HN -0.043 nan 8.300 nan 0.000 0.577 260 L N 1.178 122.399 121.223 -0.004 0.000 2.079 260 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 260 L C -0.116 176.724 176.870 -0.049 0.000 1.081 260 L CA 1.957 56.732 54.840 -0.107 0.000 0.752 260 L CB -1.943 39.978 42.059 -0.231 0.000 0.896 260 L HN -0.011 nan 8.230 nan 0.000 0.433 261 P HA -0.176 nan 4.420 nan 0.000 0.215 261 P C 2.015 179.345 177.300 0.050 0.000 1.157 261 P CA 1.067 64.165 63.100 -0.003 0.000 0.863 261 P CB 0.054 31.744 31.700 -0.016 0.000 0.787 262 L N -0.351 120.935 121.223 0.104 0.000 2.017 262 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 262 L C 2.599 179.591 176.870 0.204 0.000 1.073 262 L CA 1.482 56.440 54.840 0.197 0.000 0.745 262 L CB -1.828 40.405 42.059 0.290 0.000 0.894 262 L HN -0.093 nan 8.230 nan 0.000 0.432 263 L N -1.082 120.220 121.223 0.132 0.000 2.079 263 L HA -0.288 4.051 4.340 -0.001 0.000 0.210 263 L C 2.761 179.644 176.870 0.022 0.000 1.081 263 L CA 1.312 56.179 54.840 0.046 0.000 0.752 263 L CB -0.172 41.881 42.059 -0.010 0.000 0.896 263 L HN 0.310 nan 8.230 nan 0.000 0.433 264 R N -0.661 119.851 120.500 0.021 0.000 2.062 264 R HA -0.217 4.123 4.340 -0.001 0.000 0.231 264 R C 2.336 178.659 176.300 0.038 0.000 1.136 264 R CA 1.837 57.941 56.100 0.008 0.000 0.948 264 R CB -0.361 29.933 30.300 -0.010 0.000 0.845 264 R HN 0.342 nan 8.270 nan 0.000 0.430 265 M N 0.528 120.171 119.600 0.071 0.000 2.103 265 M HA -0.333 4.146 4.480 -0.001 0.000 0.255 265 M C 2.232 178.608 176.300 0.127 0.000 1.074 265 M CA 1.880 57.242 55.300 0.102 0.000 1.090 265 M CB -0.190 32.491 32.600 0.135 0.000 1.325 265 M HN 0.034 nan 8.290 nan 0.000 0.403 266 R N 0.183 120.771 120.500 0.146 0.000 2.083 266 R HA -0.151 4.188 4.340 -0.001 0.000 0.237 266 R C 2.075 178.390 176.300 0.025 0.000 1.137 266 R CA 2.150 58.290 56.100 0.066 0.000 0.951 266 R CB -0.540 29.689 30.300 -0.118 0.000 0.851 266 R HN 0.522 nan 8.270 nan 0.000 0.434 267 L N 0.233 121.463 121.223 0.011 0.000 2.376 267 L HA -0.105 4.235 4.340 -0.001 0.000 0.219 267 L C 0.837 177.715 176.870 0.014 0.000 1.133 267 L CA 0.748 55.590 54.840 0.002 0.000 0.816 267 L CB -0.068 41.984 42.059 -0.011 0.000 0.933 267 L HN 0.081 nan 8.230 nan 0.000 0.449 268 D N -1.666 118.750 120.400 0.027 0.000 2.398 268 D HA 0.023 4.662 4.640 -0.001 0.000 0.210 268 D C 0.138 176.458 176.300 0.033 0.000 1.094 268 D CA 0.396 54.411 54.000 0.025 0.000 0.839 268 D CB 0.326 41.141 40.800 0.025 0.000 0.963 268 D HN 0.076 nan 8.370 nan 0.000 0.506 269 D N 0.358 120.785 120.400 0.045 0.000 2.412 269 D HA 0.193 4.832 4.640 -0.001 0.000 0.276 269 D C -1.962 174.368 176.300 0.049 0.000 1.196 269 D CA -2.033 51.997 54.000 0.051 0.000 0.905 269 D CB 1.569 42.410 40.800 0.069 0.000 1.081 269 D HN -0.184 nan 8.370 nan 0.000 0.502 270 P HA -0.070 nan 4.420 nan 0.000 0.226 270 P C 1.268 178.589 177.300 0.034 0.000 1.153 270 P CA 0.543 63.661 63.100 0.030 0.000 0.777 270 P CB 0.092 31.805 31.700 0.021 0.000 0.794 271 S N -1.229 114.493 115.700 0.036 0.000 2.500 271 S HA 0.045 4.515 4.470 -0.001 0.000 0.239 271 S C 1.888 176.520 174.600 0.053 0.000 0.989 271 S CA 1.054 59.276 58.200 0.037 0.000 0.951 271 S CB -1.527 61.692 63.200 0.032 0.000 0.759 271 S HN 0.319 nan 8.310 nan 0.000 0.523 272 G N 0.836 109.681 108.800 0.074 0.000 2.253 272 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.251 272 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.251 272 G C 1.182 176.174 174.900 0.152 0.000 0.998 272 G CA 0.924 46.091 45.100 0.112 0.000 0.621 272 G HN 1.339 nan 8.290 nan 0.000 0.524 273 S N 0.185 115.946 115.700 0.101 0.000 2.446 273 S HA 0.049 4.519 4.470 -0.001 0.000 0.225 273 S C 1.705 176.354 174.600 0.081 0.000 1.016 273 S CA 1.386 59.637 58.200 0.085 0.000 0.943 273 S CB -0.454 62.774 63.200 0.048 0.000 0.786 273 S HN 0.648 nan 8.310 nan 0.000 0.508 274 N N 0.084 118.837 118.700 0.087 0.000 2.094 274 N HA -0.179 4.560 4.740 -0.001 0.000 0.191 274 N C 1.589 177.159 175.510 0.101 0.000 1.023 274 N CA 1.722 54.821 53.050 0.083 0.000 0.857 274 N CB -0.349 38.190 38.487 0.087 0.000 1.013 274 N HN 0.618 nan 8.380 nan 0.000 0.426 275 Y N 1.425 121.757 120.300 0.054 0.000 2.263 275 Y HA -0.076 4.474 4.550 -0.000 0.000 0.292 275 Y C 1.987 177.934 175.900 0.080 0.000 1.130 275 Y CA 0.763 58.904 58.100 0.069 0.000 1.179 275 Y CB -0.257 38.248 38.460 0.075 0.000 0.998 275 Y HN -0.188 nan 8.280 nan 0.000 0.532 276 V N -0.421 119.522 119.914 0.048 0.000 2.594 276 V HA -0.281 3.838 4.120 -0.001 0.000 0.253 276 V C 2.211 178.270 176.094 -0.058 0.000 1.069 276 V CA 2.280 64.566 62.300 -0.023 0.000 1.082 276 V CB -0.970 30.896 31.823 0.071 0.000 0.680 276 V HN 0.468 nan 8.190 nan 0.000 0.469 277 T N -0.278 114.255 114.554 -0.035 0.000 2.781 277 T HA 0.040 4.390 4.350 -0.001 0.000 0.252 277 T C 2.093 176.792 174.700 -0.002 0.000 1.039 277 T CA 1.264 63.370 62.100 0.009 0.000 1.147 277 T CB -0.292 68.586 68.868 0.016 0.000 0.865 277 T HN 0.528 nan 8.240 nan 0.000 0.423 278 A N 1.928 124.714 122.820 -0.056 0.000 1.859 278 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 278 A C 2.246 179.748 177.584 -0.138 0.000 1.242 278 A CA 2.613 54.602 52.037 -0.080 0.000 0.661 278 A CB -1.077 17.877 19.000 -0.077 0.000 0.842 278 A HN 0.438 nan 8.150 nan 0.000 0.455 279 M N -1.296 118.104 119.600 -0.333 0.000 2.144 279 M HA -0.184 4.296 4.480 -0.001 0.000 0.260 279 M C 1.845 178.075 176.300 -0.117 0.000 1.067 279 M CA 2.519 57.646 55.300 -0.288 0.000 1.095 279 M CB -0.832 31.439 32.600 -0.549 0.000 1.365 279 M HN 0.703 nan 8.290 nan 0.000 0.406 280 H N -0.095 118.925 119.070 -0.083 0.000 2.253 280 H HA -0.202 4.353 4.556 -0.001 0.000 0.296 280 H C 1.918 177.278 175.328 0.053 0.000 1.074 280 H CA 2.992 59.094 56.048 0.090 0.000 1.263 280 H CB -0.153 29.683 29.762 0.124 0.000 1.363 280 H HN 0.424 nan 8.280 nan 0.000 0.489 281 R N 0.693 121.221 120.500 0.046 0.000 2.105 281 R HA -0.156 4.183 4.340 -0.001 0.000 0.239 281 R C 2.143 178.348 176.300 -0.158 0.000 1.135 281 R CA 1.890 57.975 56.100 -0.025 0.000 0.967 281 R CB -0.789 29.532 30.300 0.036 0.000 0.861 281 R HN 0.510 nan 8.270 nan 0.000 0.442 282 E N 0.597 120.691 120.200 -0.176 0.000 2.267 282 E HA -0.112 4.237 4.350 -0.001 0.000 0.197 282 E C 1.051 177.277 176.600 -0.624 0.000 0.998 282 E CA 1.580 57.834 56.400 -0.244 0.000 0.830 282 E CB 0.233 29.871 29.700 -0.104 0.000 0.751 282 E HN 0.312 nan 8.360 nan 0.000 0.491 283 V N -1.028 118.467 119.914 -0.699 0.000 3.473 283 V HA 0.138 4.257 4.120 -0.001 0.000 0.253 283 V C 0.203 175.649 176.094 -1.080 0.000 1.340 283 V CA 0.237 61.910 62.300 -1.045 0.000 1.103 283 V CB 0.071 31.352 31.823 -0.904 0.000 0.881 283 V HN 0.164 nan 8.190 nan 0.000 0.451 284 F N 1.398 121.137 119.950 -0.353 0.000 2.791 284 F HA 0.706 5.232 4.527 -0.001 0.000 0.308 284 F C 1.364 177.049 175.800 -0.191 0.000 1.138 284 F CA -0.419 57.419 58.000 -0.270 0.000 1.294 284 F CB -0.038 38.716 39.000 -0.409 0.000 0.975 284 F HN 0.174 nan 8.300 nan 0.000 0.512 285 G N 0.000 108.719 108.800 -0.136 0.000 5.446 285 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 285 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 285 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925