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 1yp3_1_B DATA FIRST_RESID 11 DATA SEQUENCE TCLDPDASRS VLGIILGGGA GTRLYPLTKK RAKPAVPLGA NYRLIDIPVS DATA SEQUENCE NCLNSNISKI YVLTQFNSAS LNRHLSRAYA SNXXXXXNEG FVEVLAAQQS DATA SEQUENCE PENXXXXQGT ADAVRQYLWL FEEHTVLEYL ILAGDHLYRM DYEKFIQAHR DATA SEQUENCE ETDADITVAA LPMDEKRATA FGLMKIDEEG RIIEFAEKPQ GEQLQAMKVD DATA SEQUENCE TTILGLDDKR AKEMPFIASM GIYVISKDVM LNLLRDKFPG ANDFGSEVIP DATA SEQUENCE GATSLGMRVQ AYLYDGYWED IGTIEAFYNA NLGITKKPVP DFSFYDRSAP DATA SEQUENCE IYTQPRYLPP SKMLDADVTD SVIGEGCVIK NCKIHHSVVG LRSCISEGAI DATA SEQUENCE IEDSLLMGAD YYETDADRKL LAAKGSVPIG IGKNCHIKRA IIDKNARIGD DATA SEQUENCE NVKIINKDNV QEAARETDGY FIKSGIVTVI KDALIPSGII I 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.710 174.700 0.017 0.000 1.109 11 T CA 0.000 62.116 62.100 0.026 0.000 1.349 11 T CB 0.000 68.886 68.868 0.029 0.000 0.612 12 C N 6.196 125.505 119.300 0.015 0.000 3.097 12 C HA 0.526 4.987 4.460 0.001 0.000 0.422 12 C C -1.562 173.430 174.990 0.004 0.000 0.999 12 C CA -0.658 58.365 59.018 0.007 0.000 1.235 12 C CB -0.099 27.644 27.740 0.006 0.000 1.615 12 C HN 1.033 nan 8.230 nan 0.000 0.553 13 L N 4.236 125.458 121.223 -0.002 0.000 2.317 13 L HA 0.670 5.011 4.340 0.001 0.000 0.281 13 L C -0.730 176.133 176.870 -0.013 0.000 1.024 13 L CA 0.117 54.951 54.840 -0.010 0.000 0.810 13 L CB 1.785 43.833 42.059 -0.018 0.000 1.240 13 L HN 0.674 nan 8.230 nan 0.000 0.427 14 D N 3.609 124.001 120.400 -0.014 0.000 2.764 14 D HA 0.344 4.984 4.640 0.001 0.000 0.227 14 D C -2.179 174.112 176.300 -0.016 0.000 1.347 14 D CA -0.628 53.364 54.000 -0.014 0.000 0.953 14 D CB 1.827 42.622 40.800 -0.009 0.000 1.476 14 D HN 0.214 nan 8.370 nan 0.000 0.585 15 P HA 0.103 nan 4.420 nan 0.000 0.271 15 P C -0.293 176.991 177.300 -0.028 0.000 1.233 15 P CA -0.258 62.829 63.100 -0.022 0.000 0.795 15 P CB 0.570 32.255 31.700 -0.025 0.000 0.936 16 D N -0.525 119.858 120.400 -0.028 0.000 2.425 16 D HA 0.153 4.794 4.640 0.001 0.000 0.247 16 D C 1.335 177.607 176.300 -0.047 0.000 1.147 16 D CA 0.345 54.326 54.000 -0.032 0.000 0.879 16 D CB 1.200 41.983 40.800 -0.028 0.000 1.179 16 D HN 0.368 nan 8.370 nan 0.000 0.456 17 A N 3.406 126.197 122.820 -0.049 0.000 1.903 17 A HA -0.255 4.066 4.320 0.001 0.000 0.219 17 A C 2.246 179.778 177.584 -0.085 0.000 1.191 17 A CA 2.388 54.384 52.037 -0.068 0.000 0.638 17 A CB -0.921 18.047 19.000 -0.053 0.000 0.823 17 A HN 0.625 nan 8.150 nan 0.000 0.451 18 S N 0.083 115.737 115.700 -0.076 0.000 2.407 18 S HA -0.249 4.222 4.470 0.001 0.000 0.235 18 S C 1.963 176.504 174.600 -0.100 0.000 1.036 18 S CA 1.870 60.014 58.200 -0.094 0.000 1.013 18 S CB -0.347 62.808 63.200 -0.074 0.000 0.820 18 S HN 0.792 nan 8.310 nan 0.000 0.476 19 R N -0.064 120.392 120.500 -0.073 0.000 2.365 19 R HA 0.276 4.616 4.340 0.001 0.000 0.223 19 R C 1.558 177.822 176.300 -0.061 0.000 0.899 19 R CA 0.818 56.883 56.100 -0.057 0.000 1.059 19 R CB -0.142 30.138 30.300 -0.033 0.000 1.086 19 R HN 0.462 nan 8.270 nan 0.000 0.522 20 S N -0.550 115.101 115.700 -0.082 0.000 2.526 20 S HA 0.249 4.720 4.470 0.001 0.000 0.220 20 S C 0.430 174.943 174.600 -0.144 0.000 1.017 20 S CA -0.452 57.691 58.200 -0.094 0.000 0.930 20 S CB 0.703 63.857 63.200 -0.077 0.000 0.856 20 S HN 0.014 nan 8.310 nan 0.000 0.497 21 V N 2.317 122.136 119.914 -0.159 0.000 2.628 21 V HA 0.644 4.765 4.120 0.001 0.000 0.306 21 V C -1.040 174.918 176.094 -0.226 0.000 1.045 21 V CA -0.878 61.299 62.300 -0.205 0.000 0.905 21 V CB 1.772 33.481 31.823 -0.190 0.000 0.997 21 V HN 0.407 nan 8.190 nan 0.000 0.436 22 L N 3.700 124.780 121.223 -0.239 0.000 2.319 22 L HA 0.828 5.169 4.340 0.001 0.000 0.281 22 L C 0.429 177.186 176.870 -0.189 0.000 1.005 22 L CA 0.107 54.812 54.840 -0.227 0.000 0.828 22 L CB 1.141 43.121 42.059 -0.132 0.000 1.227 22 L HN 0.742 nan 8.230 nan 0.000 0.415 23 G N 6.221 114.881 108.800 -0.233 0.000 2.355 23 G HA2 0.514 4.474 3.960 0.001 0.000 0.276 23 G HA3 0.514 4.474 3.960 0.001 0.000 0.276 23 G C -0.523 174.296 174.900 -0.134 0.000 1.198 23 G CA -0.318 44.663 45.100 -0.199 0.000 0.876 23 G HN 0.618 nan 8.290 nan 0.000 0.478 24 I N 3.644 124.128 120.570 -0.144 0.000 2.466 24 I HA 0.243 4.414 4.170 0.001 0.000 0.279 24 I C -0.275 175.793 176.117 -0.081 0.000 1.033 24 I CA -0.484 60.748 61.300 -0.112 0.000 1.123 24 I CB 1.560 39.383 38.000 -0.297 0.000 1.237 24 I HN 0.260 nan 8.210 nan 0.000 0.460 25 I N 6.476 127.035 120.570 -0.017 0.000 2.325 25 I HA 0.159 4.330 4.170 0.001 0.000 0.291 25 I C -0.341 175.785 176.117 0.015 0.000 1.019 25 I CA -0.712 60.587 61.300 -0.002 0.000 1.302 25 I CB 1.095 39.107 38.000 0.020 0.000 1.401 25 I HN 0.327 nan 8.210 nan 0.000 0.485 26 L N 7.240 128.473 121.223 0.016 0.000 2.358 26 L HA 0.413 4.754 4.340 0.001 0.000 0.274 26 L C 0.694 177.581 176.870 0.029 0.000 1.136 26 L CA 0.373 55.234 54.840 0.034 0.000 0.970 26 L CB 0.121 42.211 42.059 0.053 0.000 1.314 26 L HN 0.688 nan 8.230 nan 0.000 0.427 27 G N -0.382 108.427 108.800 0.015 0.000 3.107 27 G HA2 0.603 4.563 3.960 0.001 0.000 0.232 27 G HA3 0.603 4.563 3.960 0.001 0.000 0.232 27 G C 0.652 175.533 174.900 -0.033 0.000 1.339 27 G CA -0.054 45.044 45.100 -0.004 0.000 1.033 27 G HN 0.691 nan 8.290 nan 0.000 0.567 28 G N -0.338 108.417 108.800 -0.075 0.000 4.011 28 G HA2 -0.055 3.906 3.960 0.001 0.000 0.348 28 G HA3 -0.055 3.906 3.960 0.001 0.000 0.348 28 G C 1.246 176.091 174.900 -0.091 0.000 1.310 28 G CA 1.041 46.053 45.100 -0.147 0.000 1.056 28 G HN 2.023 nan 8.290 nan 0.000 0.728 29 G N 1.307 110.081 108.800 -0.043 0.000 2.239 29 G HA2 0.577 4.538 3.960 0.001 0.000 0.278 29 G HA3 0.577 4.538 3.960 0.001 0.000 0.278 29 G C 0.156 175.063 174.900 0.012 0.000 1.071 29 G CA 1.745 46.847 45.100 0.004 0.000 1.198 29 G HN 2.020 nan 8.290 nan 0.000 0.410 30 A N 1.930 124.756 122.820 0.010 0.000 2.564 30 A HA 0.906 5.226 4.320 0.001 0.000 0.291 30 A C 0.227 177.821 177.584 0.016 0.000 1.102 30 A CA -0.168 51.876 52.037 0.011 0.000 0.660 30 A CB 0.552 19.548 19.000 -0.007 0.000 1.283 30 A HN 1.519 nan 8.150 nan 0.000 0.430 31 G N -0.519 108.287 108.800 0.011 0.000 2.444 31 G HA2 0.457 4.417 3.960 0.001 0.000 0.268 31 G HA3 0.457 4.417 3.960 0.001 0.000 0.268 31 G C 0.779 175.686 174.900 0.011 0.000 1.203 31 G CA 0.534 45.641 45.100 0.012 0.000 0.835 31 G HN 1.547 nan 8.290 nan 0.000 0.543 32 T N -0.825 113.738 114.554 0.015 0.000 3.496 32 T HA 0.017 4.367 4.350 0.001 0.000 0.253 32 T C 1.693 176.406 174.700 0.023 0.000 1.134 32 T CA -0.060 62.056 62.100 0.028 0.000 0.993 32 T CB -0.213 68.656 68.868 0.001 0.000 1.018 32 T HN 0.518 nan 8.240 nan 0.000 0.571 33 R N -0.051 120.455 120.500 0.009 0.000 2.341 33 R HA 0.204 4.545 4.340 0.001 0.000 0.213 33 R C 1.435 177.735 176.300 -0.001 0.000 1.082 33 R CA 0.665 56.771 56.100 0.010 0.000 1.017 33 R CB -0.258 30.045 30.300 0.004 0.000 0.860 33 R HN 0.450 nan 8.270 nan 0.000 0.473 34 L N -0.697 120.512 121.223 -0.023 0.000 2.693 34 L HA 0.162 4.503 4.340 0.001 0.000 0.235 34 L C 0.121 176.920 176.870 -0.118 0.000 1.127 34 L CA -0.581 54.203 54.840 -0.094 0.000 0.914 34 L CB 0.156 42.132 42.059 -0.138 0.000 1.193 34 L HN 0.125 nan 8.230 nan 0.000 0.502 35 Y N 3.399 123.573 120.300 -0.211 0.000 2.683 35 Y HA -0.008 4.542 4.550 0.001 0.000 0.340 35 Y C -1.202 174.425 175.900 -0.455 0.000 1.245 35 Y CA -0.905 57.003 58.100 -0.321 0.000 1.485 35 Y CB 0.756 39.002 38.460 -0.357 0.000 1.328 35 Y HN -0.051 nan 8.280 nan 0.000 0.603 36 P HA -0.049 nan 4.420 nan 0.000 0.249 36 P C 1.200 178.092 177.300 -0.681 0.000 1.229 36 P CA 0.791 63.067 63.100 -1.374 0.000 0.788 36 P CB 0.190 31.202 31.700 -1.147 0.000 1.072 37 L N 0.592 121.561 121.223 -0.422 0.000 2.197 37 L HA -0.128 4.212 4.340 0.001 0.000 0.215 37 L C 2.067 178.803 176.870 -0.222 0.000 1.095 37 L CA 2.234 56.893 54.840 -0.301 0.000 0.764 37 L CB -1.408 40.447 42.059 -0.341 0.000 0.897 37 L HN 0.182 nan 8.230 nan 0.000 0.436 38 T N -4.778 109.657 114.554 -0.198 0.000 3.186 38 T HA 0.059 4.409 4.350 0.001 0.000 0.257 38 T C 1.406 176.091 174.700 -0.025 0.000 1.029 38 T CA -0.323 61.736 62.100 -0.070 0.000 0.916 38 T CB 0.371 69.234 68.868 -0.009 0.000 1.041 38 T HN 0.177 nan 8.240 nan 0.000 0.562 39 K N 2.464 122.759 120.400 -0.176 0.000 2.007 39 K HA 0.021 4.341 4.320 0.001 0.000 0.206 39 K C 1.148 177.727 176.600 -0.034 0.000 1.047 39 K CA 0.869 57.076 56.287 -0.133 0.000 0.937 39 K CB 0.089 32.356 32.500 -0.388 0.000 0.718 39 K HN 0.481 nan 8.250 nan 0.000 0.438 40 K N 1.074 121.442 120.400 -0.053 0.000 3.082 40 K HA 0.198 4.518 4.320 0.001 0.000 0.203 40 K C -1.069 175.554 176.600 0.038 0.000 1.177 40 K CA -0.657 55.624 56.287 -0.009 0.000 1.041 40 K CB 0.501 32.983 32.500 -0.029 0.000 1.312 40 K HN 0.152 nan 8.250 nan 0.000 0.526 41 R N -1.654 118.917 120.500 0.118 0.000 3.231 41 R HA 0.347 4.687 4.340 0.001 0.000 0.279 41 R C -1.830 174.602 176.300 0.219 0.000 0.990 41 R CA -0.824 55.374 56.100 0.162 0.000 0.879 41 R CB 0.008 30.342 30.300 0.056 0.000 1.289 41 R HN 0.119 nan 8.270 nan 0.000 0.529 42 A N 1.979 124.883 122.820 0.141 0.000 2.440 42 A HA 0.200 4.521 4.320 0.001 0.000 0.251 42 A C 0.957 178.489 177.584 -0.087 0.000 1.089 42 A CA 0.063 52.019 52.037 -0.135 0.000 0.779 42 A CB 0.779 19.664 19.000 -0.191 0.000 1.022 42 A HN 0.896 nan 8.150 nan 0.000 0.492 43 K N 2.143 122.471 120.400 -0.120 0.000 2.059 43 K HA -0.160 4.161 4.320 0.001 0.000 0.212 43 K C -0.949 175.626 176.600 -0.042 0.000 1.050 43 K CA 2.275 58.522 56.287 -0.067 0.000 0.927 43 K CB -0.881 31.580 32.500 -0.065 0.000 0.714 43 K HN 0.552 nan 8.250 nan 0.000 0.447 44 P HA -0.173 nan 4.420 nan 0.000 0.217 44 P C 0.502 177.801 177.300 -0.002 0.000 1.148 44 P CA 1.740 64.837 63.100 -0.004 0.000 0.828 44 P CB -0.010 31.691 31.700 0.001 0.000 0.783 45 A N -1.141 121.665 122.820 -0.024 0.000 2.235 45 A HA 0.038 4.359 4.320 0.001 0.000 0.208 45 A C 0.781 178.340 177.584 -0.042 0.000 1.172 45 A CA 0.144 52.151 52.037 -0.049 0.000 0.786 45 A CB -0.990 17.994 19.000 -0.026 0.000 0.804 45 A HN 0.000 nan 8.150 nan 0.000 0.479 46 V N 2.032 121.939 119.914 -0.012 0.000 2.509 46 V HA 0.048 4.168 4.120 0.001 0.000 0.297 46 V C -2.188 173.949 176.094 0.071 0.000 1.014 46 V CA -0.911 61.391 62.300 0.004 0.000 1.127 46 V CB 0.100 31.916 31.823 -0.012 0.000 0.925 46 V HN 0.256 nan 8.190 nan 0.000 0.480 47 P HA 0.160 nan 4.420 nan 0.000 0.265 47 P C -0.726 176.711 177.300 0.229 0.000 1.187 47 P CA 0.099 63.255 63.100 0.094 0.000 0.766 47 P CB 0.489 32.217 31.700 0.047 0.000 0.820 48 L N 2.274 123.598 121.223 0.168 0.000 2.445 48 L HA 0.634 4.975 4.340 0.001 0.000 0.262 48 L C 0.868 177.758 176.870 0.033 0.000 0.974 48 L CA 0.223 55.144 54.840 0.135 0.000 0.822 48 L CB 1.368 43.545 42.059 0.197 0.000 1.339 48 L HN 0.595 nan 8.230 nan 0.000 0.409 49 G N 3.418 112.139 108.800 -0.131 0.000 2.200 49 G HA2 -0.008 3.952 3.960 0.001 0.000 0.267 49 G HA3 -0.008 3.952 3.960 0.001 0.000 0.267 49 G C 1.020 175.803 174.900 -0.195 0.000 0.993 49 G CA 1.426 46.317 45.100 -0.347 0.000 0.701 49 G HN 2.359 nan 8.290 nan 0.000 0.524 50 A N -2.290 120.463 122.820 -0.112 0.000 4.018 50 A HA -0.285 4.036 4.320 0.001 0.000 0.252 50 A C 1.278 178.743 177.584 -0.198 0.000 0.872 50 A CA 2.270 54.231 52.037 -0.127 0.000 1.417 50 A CB -1.666 17.258 19.000 -0.126 0.000 1.002 50 A HN 1.258 nan 8.150 nan 0.000 0.777 51 N N -2.752 115.739 118.700 -0.348 0.000 2.143 51 N HA 0.385 5.126 4.740 0.001 0.000 0.222 51 N C -0.030 175.047 175.510 -0.722 0.000 1.264 51 N CA 0.214 52.902 53.050 -0.603 0.000 0.897 51 N CB 0.680 38.635 38.487 -0.888 0.000 1.092 51 N HN 0.615 nan 8.380 nan 0.000 0.516 52 Y N 0.305 120.563 120.300 -0.069 0.000 2.876 52 Y HA 0.604 5.155 4.550 0.001 0.000 0.318 52 Y C -0.102 175.810 175.900 0.021 0.000 1.275 52 Y CA -0.961 57.163 58.100 0.040 0.000 1.144 52 Y CB 0.924 39.459 38.460 0.125 0.000 1.376 52 Y HN -0.386 nan 8.280 nan 0.000 0.589 53 R N -0.071 120.578 120.500 0.249 0.000 2.626 53 R HA 0.380 4.720 4.340 0.001 0.000 0.274 53 R C 0.265 176.664 176.300 0.165 0.000 1.031 53 R CA -0.696 55.461 56.100 0.094 0.000 0.898 53 R CB 1.932 32.123 30.300 -0.182 0.000 1.222 53 R HN 0.589 nan 8.270 nan 0.000 0.455 54 L N 1.426 122.735 121.223 0.142 0.000 2.054 54 L HA -0.325 4.016 4.340 0.001 0.000 0.220 54 L C 2.232 179.172 176.870 0.117 0.000 1.081 54 L CA 1.759 56.676 54.840 0.129 0.000 0.780 54 L CB -0.449 41.674 42.059 0.106 0.000 0.893 54 L HN 0.650 nan 8.230 nan 0.000 0.438 55 I N 0.330 120.970 120.570 0.116 0.000 2.335 55 I HA -0.314 3.857 4.170 0.001 0.000 0.251 55 I C 1.936 178.175 176.117 0.203 0.000 1.129 55 I CA 1.655 63.041 61.300 0.142 0.000 1.402 55 I CB -0.502 37.594 38.000 0.161 0.000 1.069 55 I HN 0.248 nan 8.210 nan 0.000 0.424 56 D N 0.337 120.912 120.400 0.291 0.000 2.311 56 D HA -0.154 4.487 4.640 0.001 0.000 0.212 56 D C 2.194 178.623 176.300 0.214 0.000 0.972 56 D CA 0.949 55.176 54.000 0.379 0.000 0.887 56 D CB 0.030 41.142 40.800 0.521 0.000 0.915 56 D HN 0.352 nan 8.370 nan 0.000 0.497 57 I N 1.750 122.384 120.570 0.106 0.000 2.130 57 I HA -0.133 4.037 4.170 0.001 0.000 0.234 57 I C -0.509 175.576 176.117 -0.053 0.000 1.067 57 I CA 1.028 62.310 61.300 -0.030 0.000 1.339 57 I CB -2.451 35.483 38.000 -0.111 0.000 1.073 57 I HN -0.026 nan 8.210 nan 0.000 0.405 58 P HA -0.097 nan 4.420 nan 0.000 0.216 58 P C 2.127 179.455 177.300 0.047 0.000 1.150 58 P CA 1.380 64.517 63.100 0.061 0.000 0.837 58 P CB 0.000 31.767 31.700 0.111 0.000 0.786 59 V N 0.837 120.751 119.914 0.000 0.000 2.261 59 V HA -0.220 3.900 4.120 0.001 0.000 0.246 59 V C 2.808 178.839 176.094 -0.105 0.000 1.047 59 V CA 2.550 64.776 62.300 -0.123 0.000 1.015 59 V CB -1.586 30.067 31.823 -0.284 0.000 0.642 59 V HN 0.171 nan 8.190 nan 0.000 0.446 60 S N 0.330 116.043 115.700 0.022 0.000 2.370 60 S HA -0.209 4.262 4.470 0.001 0.000 0.226 60 S C 1.878 176.515 174.600 0.061 0.000 1.033 60 S CA 1.523 59.828 58.200 0.175 0.000 1.011 60 S CB -0.501 62.796 63.200 0.161 0.000 0.852 60 S HN 0.601 nan 8.310 nan 0.000 0.457 61 N N 0.878 119.553 118.700 -0.042 0.000 2.120 61 N HA -0.055 4.686 4.740 0.001 0.000 0.188 61 N C 1.857 177.358 175.510 -0.015 0.000 1.024 61 N CA 0.968 53.930 53.050 -0.147 0.000 0.852 61 N CB -0.705 37.588 38.487 -0.324 0.000 1.003 61 N HN 0.363 nan 8.380 nan 0.000 0.424 62 C N 1.005 120.388 119.300 0.139 0.000 2.413 62 C HA -0.034 4.427 4.460 0.001 0.000 0.276 62 C C 2.861 177.866 174.990 0.024 0.000 1.236 62 C CA 0.358 59.462 59.018 0.144 0.000 1.735 62 C CB -1.188 26.560 27.740 0.014 0.000 2.031 62 C HN 0.404 nan 8.230 nan 0.000 0.474 63 L N 0.681 121.891 121.223 -0.021 0.000 2.046 63 L HA -0.161 4.180 4.340 0.001 0.000 0.208 63 L C 2.160 179.047 176.870 0.028 0.000 1.077 63 L CA 1.748 56.567 54.840 -0.035 0.000 0.747 63 L CB -0.860 41.152 42.059 -0.078 0.000 0.896 63 L HN 0.495 nan 8.230 nan 0.000 0.432 64 N N -0.796 117.949 118.700 0.075 0.000 2.453 64 N HA -0.107 4.634 4.740 0.001 0.000 0.183 64 N C 1.218 176.722 175.510 -0.010 0.000 1.041 64 N CA 0.729 53.805 53.050 0.043 0.000 0.900 64 N CB 0.073 38.555 38.487 -0.009 0.000 0.961 64 N HN 0.174 nan 8.380 nan 0.000 0.443 65 S N 0.569 116.263 115.700 -0.010 0.000 2.597 65 S HA 0.068 4.539 4.470 0.001 0.000 0.224 65 S C 0.618 175.225 174.600 0.013 0.000 0.955 65 S CA -0.340 57.863 58.200 0.004 0.000 0.933 65 S CB -0.028 63.207 63.200 0.058 0.000 0.788 65 S HN 0.374 nan 8.310 nan 0.000 0.488 66 N N 1.200 119.896 118.700 -0.008 0.000 2.878 66 N HA -0.172 4.569 4.740 0.001 0.000 0.247 66 N C -0.668 174.808 175.510 -0.057 0.000 1.021 66 N CA 0.529 53.561 53.050 -0.030 0.000 0.873 66 N CB -1.103 37.369 38.487 -0.024 0.000 1.128 66 N HN 0.290 nan 8.380 nan 0.000 0.571 67 I N 2.445 122.983 120.570 -0.054 0.000 2.322 67 I HA 0.059 4.230 4.170 0.001 0.000 0.292 67 I C 1.763 177.777 176.117 -0.172 0.000 1.060 67 I CA 0.282 61.516 61.300 -0.110 0.000 1.309 67 I CB 0.948 38.898 38.000 -0.084 0.000 1.415 67 I HN 0.232 nan 8.210 nan 0.000 0.492 68 S N 4.991 120.555 115.700 -0.228 0.000 2.512 68 S HA 0.180 4.651 4.470 0.001 0.000 0.216 68 S C 0.679 174.979 174.600 -0.500 0.000 1.006 68 S CA -0.265 57.764 58.200 -0.284 0.000 0.915 68 S CB 0.139 63.212 63.200 -0.213 0.000 0.824 68 S HN 0.553 nan 8.310 nan 0.000 0.497 69 K N 1.944 121.981 120.400 -0.606 0.000 2.296 69 K HA 0.479 4.800 4.320 0.001 0.000 0.257 69 K C -1.182 174.884 176.600 -0.891 0.000 1.088 69 K CA -0.052 55.564 56.287 -1.117 0.000 0.980 69 K CB 0.607 32.602 32.500 -0.841 0.000 1.430 69 K HN 0.387 nan 8.250 nan 0.000 0.441 70 I N 2.769 122.843 120.570 -0.826 0.000 2.406 70 I HA 0.280 4.451 4.170 0.001 0.000 0.290 70 I C -0.623 175.459 176.117 -0.059 0.000 0.999 70 I CA -0.950 60.140 61.300 -0.350 0.000 1.124 70 I CB 1.104 38.969 38.000 -0.225 0.000 1.289 70 I HN 0.416 nan 8.210 nan 0.000 0.441 71 Y N 5.056 125.400 120.300 0.074 0.000 2.328 71 Y HA 0.435 4.986 4.550 0.001 0.000 0.337 71 Y C -0.145 175.779 175.900 0.040 0.000 0.966 71 Y CA -1.130 57.050 58.100 0.134 0.000 1.136 71 Y CB 2.140 40.715 38.460 0.191 0.000 1.170 71 Y HN 0.195 nan 8.280 nan 0.000 0.470 72 V N 6.172 126.215 119.914 0.215 0.000 2.318 72 V HA 0.147 4.268 4.120 0.001 0.000 0.271 72 V C -0.227 175.889 176.094 0.037 0.000 1.030 72 V CA -0.609 61.752 62.300 0.102 0.000 0.844 72 V CB 0.614 32.497 31.823 0.099 0.000 1.015 72 V HN 0.496 nan 8.190 nan 0.000 0.460 73 L N 4.913 126.143 121.223 0.012 0.000 2.349 73 L HA 0.627 4.968 4.340 0.001 0.000 0.275 73 L C 0.422 177.269 176.870 -0.039 0.000 1.115 73 L CA 1.127 55.942 54.840 -0.040 0.000 0.820 73 L CB 1.503 43.564 42.059 0.003 0.000 1.135 73 L HN 0.773 nan 8.230 nan 0.000 0.445 74 T N 1.070 115.584 114.554 -0.067 0.000 2.853 74 T HA 0.216 4.566 4.350 0.001 0.000 0.311 74 T C 0.442 175.073 174.700 -0.115 0.000 1.307 74 T CA -0.477 61.557 62.100 -0.110 0.000 1.019 74 T CB 1.406 70.190 68.868 -0.141 0.000 1.264 74 T HN 0.557 nan 8.240 nan 0.000 0.497 75 Q N 0.557 120.227 119.800 -0.216 0.000 2.046 75 Q HA 0.119 4.460 4.340 0.001 0.000 0.200 75 Q C 0.320 176.315 176.000 -0.009 0.000 0.975 75 Q CA 1.565 57.296 55.803 -0.119 0.000 0.836 75 Q CB -0.055 28.607 28.738 -0.127 0.000 0.896 75 Q HN 0.668 nan 8.270 nan 0.000 0.428 76 F N -1.524 118.457 119.950 0.052 0.000 2.692 76 F HA 0.484 5.012 4.527 0.002 0.000 0.320 76 F C -0.736 175.095 175.800 0.051 0.000 1.123 76 F CA -2.023 56.009 58.000 0.053 0.000 0.961 76 F CB 0.239 39.266 39.000 0.044 0.000 1.383 76 F HN -0.267 nan 8.300 nan 0.000 0.483 77 N N 0.188 119.090 118.700 0.337 0.000 2.525 77 N HA 0.466 5.207 4.740 0.001 0.000 0.271 77 N C -1.070 174.608 175.510 0.280 0.000 1.194 77 N CA -0.508 52.674 53.050 0.221 0.000 0.964 77 N CB 1.436 40.023 38.487 0.166 0.000 1.126 77 N HN 0.750 nan 8.380 nan 0.000 0.452 78 S N -0.189 115.618 115.700 0.179 0.000 2.614 78 S HA 0.605 5.076 4.470 0.001 0.000 0.288 78 S C 0.381 175.054 174.600 0.123 0.000 1.137 78 S CA -0.689 57.613 58.200 0.171 0.000 0.992 78 S CB 0.924 64.214 63.200 0.149 0.000 1.026 78 S HN 0.616 nan 8.310 nan 0.000 0.486 79 A N 3.623 126.508 122.820 0.108 0.000 2.014 79 A HA 0.063 4.383 4.320 0.001 0.000 0.218 79 A C 2.283 179.923 177.584 0.093 0.000 1.163 79 A CA 1.859 53.950 52.037 0.090 0.000 0.652 79 A CB -0.897 18.148 19.000 0.074 0.000 0.808 79 A HN 0.836 nan 8.150 nan 0.000 0.449 80 S N -0.616 115.141 115.700 0.096 0.000 2.355 80 S HA -0.058 4.413 4.470 0.001 0.000 0.222 80 S C 1.940 176.611 174.600 0.118 0.000 1.031 80 S CA 1.142 59.400 58.200 0.096 0.000 0.993 80 S CB -0.425 62.823 63.200 0.080 0.000 0.859 80 S HN 0.517 nan 8.310 nan 0.000 0.453 81 L N 1.304 122.593 121.223 0.111 0.000 1.989 81 L HA -0.204 4.137 4.340 0.001 0.000 0.211 81 L C 2.217 179.193 176.870 0.176 0.000 1.071 81 L CA 1.986 56.904 54.840 0.130 0.000 0.749 81 L CB -0.891 41.224 42.059 0.094 0.000 0.890 81 L HN 0.359 nan 8.230 nan 0.000 0.431 82 N N -0.077 118.705 118.700 0.137 0.000 2.007 82 N HA -0.251 4.490 4.740 0.001 0.000 0.197 82 N C 1.846 177.426 175.510 0.116 0.000 1.050 82 N CA 1.438 54.564 53.050 0.126 0.000 0.856 82 N CB -0.373 38.175 38.487 0.103 0.000 1.050 82 N HN 0.150 nan 8.380 nan 0.000 0.423 83 R N -0.278 120.285 120.500 0.104 0.000 2.133 83 R HA -0.236 4.104 4.340 0.001 0.000 0.247 83 R C 2.036 178.374 176.300 0.065 0.000 1.151 83 R CA 1.856 58.003 56.100 0.078 0.000 0.971 83 R CB -0.411 29.936 30.300 0.080 0.000 0.866 83 R HN 0.484 nan 8.270 nan 0.000 0.447 84 H N 0.085 119.173 119.070 0.029 0.000 2.299 84 H HA -0.034 4.523 4.556 0.001 0.000 0.302 84 H C 2.047 177.367 175.328 -0.013 0.000 1.078 84 H CA 1.990 58.041 56.048 0.005 0.000 1.323 84 H CB -0.252 29.532 29.762 0.037 0.000 1.381 84 H HN 0.136 nan 8.280 nan 0.000 0.498 85 L N -0.828 120.431 121.223 0.060 0.000 2.109 85 L HA -0.114 4.226 4.340 0.001 0.000 0.207 85 L C 2.720 179.616 176.870 0.043 0.000 1.086 85 L CA 1.202 56.110 54.840 0.112 0.000 0.760 85 L CB -0.476 41.752 42.059 0.281 0.000 0.910 85 L HN 0.318 nan 8.230 nan 0.000 0.437 86 S N -0.267 115.454 115.700 0.035 0.000 2.357 86 S HA -0.109 4.361 4.470 0.001 0.000 0.221 86 S C 2.123 176.702 174.600 -0.035 0.000 1.031 86 S CA 0.951 59.170 58.200 0.032 0.000 0.982 86 S CB -0.023 63.207 63.200 0.050 0.000 0.853 86 S HN 0.281 nan 8.310 nan 0.000 0.458 87 R N 0.135 120.582 120.500 -0.089 0.000 2.189 87 R HA 0.127 4.467 4.340 0.001 0.000 0.218 87 R C 1.910 178.071 176.300 -0.232 0.000 1.074 87 R CA 0.960 56.987 56.100 -0.121 0.000 0.991 87 R CB -0.194 30.044 30.300 -0.102 0.000 0.883 87 R HN 0.468 nan 8.270 nan 0.000 0.457 88 A N -1.397 121.171 122.820 -0.420 0.000 2.229 88 A HA 0.110 4.431 4.320 0.001 0.000 0.211 88 A C 0.892 178.036 177.584 -0.732 0.000 1.193 88 A CA 0.180 51.809 52.037 -0.680 0.000 0.879 88 A CB 0.307 18.646 19.000 -1.101 0.000 0.911 88 A HN 0.292 nan 8.150 nan 0.000 0.492 89 Y N -1.731 118.514 120.300 -0.093 0.000 2.640 89 Y HA 0.406 4.957 4.550 0.001 0.000 0.274 89 Y C 1.544 177.416 175.900 -0.047 0.000 1.164 89 Y CA -0.257 57.793 58.100 -0.083 0.000 1.189 89 Y CB 0.185 38.607 38.460 -0.063 0.000 1.333 89 Y HN 0.123 nan 8.280 nan 0.000 0.494 90 A N 1.793 124.684 122.820 0.117 0.000 2.625 90 A HA 0.212 4.532 4.320 0.001 0.000 0.289 90 A C 1.039 178.660 177.584 0.061 0.000 1.411 90 A CA 1.490 53.583 52.037 0.093 0.000 1.035 90 A CB -1.015 18.029 19.000 0.074 0.000 0.992 90 A HN 0.617 nan 8.150 nan 0.000 0.580 91 S N 0.100 115.837 115.700 0.060 0.000 1.687 91 S HA 0.024 4.495 4.470 0.001 0.000 0.152 91 S C 0.014 174.628 174.600 0.022 0.000 0.619 91 S CA 0.298 58.520 58.200 0.036 0.000 1.520 91 S CB -0.671 62.540 63.200 0.018 0.000 0.855 91 S HN 1.067 nan 8.310 nan 0.000 0.296 99 E N -1.067 119.143 120.200 0.016 0.000 1.916 99 E HA 0.164 4.515 4.350 0.001 0.000 0.163 99 E C -0.097 176.524 176.600 0.034 0.000 0.816 99 E CA -0.061 56.363 56.400 0.040 0.000 1.258 99 E CB -0.632 29.086 29.700 0.029 0.000 2.604 99 E HN 0.527 nan 8.360 nan 0.000 0.627 100 G N 1.354 110.137 108.800 -0.028 0.000 2.547 100 G HA2 0.597 4.558 3.960 0.001 0.000 0.291 100 G HA3 0.597 4.558 3.960 0.001 0.000 0.291 100 G C -0.422 174.461 174.900 -0.028 0.000 1.211 100 G CA -0.072 44.938 45.100 -0.151 0.000 0.950 100 G HN 0.236 nan 8.290 nan 0.000 0.504 101 F N -3.035 116.865 119.950 -0.083 0.000 2.770 101 F HA 0.611 5.139 4.527 0.001 0.000 0.313 101 F C -1.383 174.360 175.800 -0.095 0.000 1.154 101 F CA -1.711 56.252 58.000 -0.062 0.000 0.923 101 F CB 1.415 40.385 39.000 -0.049 0.000 1.301 101 F HN 0.432 nan 8.300 nan 0.000 0.449 102 V N 1.619 121.736 119.914 0.338 0.000 2.516 102 V HA 0.394 4.514 4.120 0.001 0.000 0.271 102 V C -0.865 175.416 176.094 0.311 0.000 0.992 102 V CA -0.424 62.017 62.300 0.234 0.000 0.857 102 V CB 1.055 32.946 31.823 0.114 0.000 1.047 102 V HN 0.867 nan 8.190 nan 0.000 0.455 103 E N 2.652 123.097 120.200 0.408 0.000 2.179 103 E HA 0.642 4.993 4.350 0.001 0.000 0.275 103 E C -1.152 175.613 176.600 0.274 0.000 0.945 103 E CA -0.621 55.965 56.400 0.310 0.000 0.792 103 E CB 2.318 32.194 29.700 0.292 0.000 1.125 103 E HN 0.420 nan 8.360 nan 0.000 0.397 104 V N 5.886 125.893 119.914 0.155 0.000 2.385 104 V HA 0.216 4.336 4.120 0.001 0.000 0.269 104 V C -0.075 176.013 176.094 -0.010 0.000 1.043 104 V CA -0.336 62.013 62.300 0.081 0.000 0.906 104 V CB 0.659 32.528 31.823 0.078 0.000 0.995 104 V HN 0.578 nan 8.190 nan 0.000 0.467 105 L N 5.158 126.299 121.223 -0.136 0.000 2.287 105 L HA 0.727 5.068 4.340 0.001 0.000 0.287 105 L C 0.401 177.115 176.870 -0.261 0.000 1.022 105 L CA -0.324 54.285 54.840 -0.385 0.000 0.814 105 L CB 1.498 42.996 42.059 -0.936 0.000 1.217 105 L HN 0.690 nan 8.230 nan 0.000 0.420 106 A N 2.394 125.175 122.820 -0.065 0.000 2.292 106 A HA 0.697 5.018 4.320 0.001 0.000 0.319 106 A C 0.869 178.573 177.584 0.199 0.000 1.206 106 A CA 0.060 52.132 52.037 0.058 0.000 0.835 106 A CB 1.440 20.504 19.000 0.106 0.000 1.164 106 A HN 0.896 nan 8.150 nan 0.000 0.505 107 A N 2.331 125.250 122.820 0.165 0.000 1.858 107 A HA 0.012 4.333 4.320 0.001 0.000 0.216 107 A C 1.142 178.837 177.584 0.185 0.000 1.190 107 A CA 1.537 53.702 52.037 0.213 0.000 0.617 107 A CB -0.351 18.736 19.000 0.144 0.000 0.827 107 A HN 0.869 nan 8.150 nan 0.000 0.443 108 Q N -2.665 117.237 119.800 0.171 0.000 2.486 108 Q HA 0.526 4.867 4.340 0.001 0.000 0.274 108 Q C -0.407 175.685 176.000 0.153 0.000 1.076 108 Q CA -0.658 55.234 55.803 0.149 0.000 0.872 108 Q CB 0.875 29.701 28.738 0.146 0.000 1.383 108 Q HN 0.274 nan 8.270 nan 0.000 0.478 109 Q N -0.279 119.587 119.800 0.110 0.000 2.319 109 Q HA 0.184 4.525 4.340 0.001 0.000 0.202 109 Q C -0.722 175.323 176.000 0.075 0.000 0.896 109 Q CA -0.016 55.842 55.803 0.091 0.000 0.942 109 Q CB 0.888 29.660 28.738 0.058 0.000 1.083 109 Q HN 0.530 nan 8.270 nan 0.000 0.510 110 S N -2.394 113.352 115.700 0.077 0.000 2.565 110 S HA 0.483 4.953 4.470 0.001 0.000 0.269 110 S C -2.627 171.932 174.600 -0.068 0.000 1.153 110 S CA -1.317 56.883 58.200 -0.001 0.000 0.835 110 S CB 1.443 64.632 63.200 -0.019 0.000 1.122 110 S HN -0.241 nan 8.310 nan 0.000 0.462 111 P HA 0.254 nan 4.420 nan 0.000 0.249 111 P C 0.159 177.289 177.300 -0.284 0.000 1.229 111 P CA 0.752 63.426 63.100 -0.710 0.000 0.788 111 P CB -0.276 30.819 31.700 -1.009 0.000 1.072 112 E N 0.070 120.192 120.200 -0.130 0.000 2.167 112 E HA 0.568 4.919 4.350 0.001 0.000 0.284 112 E C 0.343 176.942 176.600 -0.003 0.000 1.016 112 E CA 0.346 56.712 56.400 -0.058 0.000 0.817 112 E CB -0.823 28.849 29.700 -0.047 0.000 1.080 112 E HN 0.398 nan 8.360 nan 0.000 0.397 119 G N 1.431 110.267 108.800 0.059 0.000 3.313 119 G HA2 -0.061 3.900 3.960 0.001 0.000 0.659 119 G HA3 -0.061 3.900 3.960 0.001 0.000 0.659 119 G C 0.306 175.258 174.900 0.086 0.000 1.286 119 G CA 0.527 45.661 45.100 0.057 0.000 1.077 119 G HN 0.576 nan 8.290 nan 0.000 0.551 120 T N 0.082 114.716 114.554 0.132 0.000 2.594 120 T HA -0.214 4.137 4.350 0.001 0.000 0.266 120 T C 2.686 177.547 174.700 0.269 0.000 1.070 120 T CA 3.118 65.365 62.100 0.245 0.000 1.166 120 T CB -0.576 68.524 68.868 0.386 0.000 0.862 120 T HN 2.094 nan 8.240 nan 0.000 0.436 121 A N 2.240 125.060 122.820 0.001 0.000 1.940 121 A HA -0.150 4.170 4.320 0.001 0.000 0.219 121 A C 2.261 179.818 177.584 -0.044 0.000 1.176 121 A CA 1.936 53.773 52.037 -0.333 0.000 0.631 121 A CB -0.894 17.698 19.000 -0.680 0.000 0.814 121 A HN 0.644 nan 8.150 nan 0.000 0.446 122 D N 0.204 120.605 120.400 0.001 0.000 2.092 122 D HA -0.123 4.518 4.640 0.001 0.000 0.193 122 D C 2.334 178.700 176.300 0.109 0.000 0.994 122 D CA 1.597 55.623 54.000 0.043 0.000 0.828 122 D CB -0.538 40.287 40.800 0.041 0.000 0.963 122 D HN 0.419 nan 8.370 nan 0.000 0.450 123 A N 1.009 123.915 122.820 0.143 0.000 1.884 123 A HA -0.212 4.109 4.320 0.001 0.000 0.219 123 A C 2.633 180.369 177.584 0.253 0.000 1.197 123 A CA 1.938 54.088 52.037 0.187 0.000 0.637 123 A CB -0.962 18.141 19.000 0.171 0.000 0.827 123 A HN 0.167 nan 8.150 nan 0.000 0.450 124 V N -0.265 119.824 119.914 0.291 0.000 2.270 124 V HA -0.239 3.882 4.120 0.001 0.000 0.245 124 V C 2.642 178.930 176.094 0.322 0.000 1.043 124 V CA 2.282 64.822 62.300 0.401 0.000 1.014 124 V CB -0.812 31.254 31.823 0.405 0.000 0.645 124 V HN 0.690 nan 8.190 nan 0.000 0.447 125 R N -0.194 120.424 120.500 0.196 0.000 2.117 125 R HA -0.254 4.087 4.340 0.001 0.000 0.243 125 R C 2.401 178.752 176.300 0.084 0.000 1.143 125 R CA 1.992 58.163 56.100 0.118 0.000 0.968 125 R CB -0.346 29.992 30.300 0.064 0.000 0.863 125 R HN 0.591 nan 8.270 nan 0.000 0.444 126 Q N -0.705 119.155 119.800 0.099 0.000 2.152 126 Q HA -0.204 4.136 4.340 0.001 0.000 0.206 126 Q C 0.229 176.153 176.000 -0.127 0.000 0.985 126 Q CA 1.575 57.394 55.803 0.026 0.000 0.863 126 Q CB 0.106 28.892 28.738 0.081 0.000 0.904 126 Q HN 0.498 nan 8.270 nan 0.000 0.422 127 Y N -0.608 119.517 120.300 -0.292 0.000 2.751 127 Y HA 0.072 4.622 4.550 0.001 0.000 0.289 127 Y C 0.878 175.988 175.900 -1.317 0.000 1.110 127 Y CA -0.392 57.120 58.100 -0.981 0.000 1.251 127 Y CB 0.499 38.199 38.460 -1.266 0.000 1.178 127 Y HN 0.132 nan 8.280 nan 0.000 0.540 128 L N 0.776 121.754 121.223 -0.408 0.000 2.141 128 L HA -0.149 4.191 4.340 0.001 0.000 0.209 128 L C 2.326 179.098 176.870 -0.163 0.000 1.094 128 L CA 1.653 56.412 54.840 -0.136 0.000 0.763 128 L CB -0.721 41.378 42.059 0.066 0.000 0.908 128 L HN 0.580 nan 8.230 nan 0.000 0.437 129 W N -1.473 119.765 121.300 -0.104 0.000 2.364 129 W HA -0.212 4.449 4.660 0.001 0.000 0.281 129 W C 1.758 178.254 176.519 -0.039 0.000 1.219 129 W CA 0.797 58.105 57.345 -0.062 0.000 1.220 129 W CB -0.994 28.404 29.460 -0.104 0.000 1.127 129 W HN 0.255 nan 8.180 nan 0.000 0.556 130 L N -0.062 120.515 121.223 -1.077 0.000 2.202 130 L HA 0.165 4.506 4.340 0.001 0.000 0.205 130 L C 2.611 179.406 176.870 -0.125 0.000 1.083 130 L CA 1.400 55.725 54.840 -0.858 0.000 0.790 130 L CB -0.962 40.195 42.059 -1.504 0.000 0.942 130 L HN -0.171 nan 8.230 nan 0.000 0.452 131 F N 0.864 120.764 119.950 -0.083 0.000 2.102 131 F HA -0.217 4.310 4.527 0.001 0.000 0.298 131 F C 2.213 178.242 175.800 0.381 0.000 1.105 131 F CA 0.904 59.042 58.000 0.231 0.000 1.239 131 F CB -0.420 38.555 39.000 -0.042 0.000 0.991 131 F HN 0.244 nan 8.300 nan 0.000 0.474 132 E N 0.467 120.916 120.200 0.414 0.000 2.533 132 E HA -0.195 4.155 4.350 0.001 0.000 0.203 132 E C 1.218 177.964 176.600 0.242 0.000 1.101 132 E CA 0.757 57.364 56.400 0.345 0.000 0.894 132 E CB -0.221 29.622 29.700 0.239 0.000 0.843 132 E HN 0.360 nan 8.360 nan 0.000 0.552 133 E N 0.445 120.769 120.200 0.205 0.000 2.307 133 E HA 0.036 4.387 4.350 0.001 0.000 0.195 133 E C -0.082 176.508 176.600 -0.016 0.000 0.975 133 E CA 0.217 56.645 56.400 0.045 0.000 0.878 133 E CB 0.276 29.939 29.700 -0.062 0.000 0.845 133 E HN 0.377 nan 8.360 nan 0.000 0.488 134 H N 0.622 119.814 119.070 0.202 0.000 2.722 134 H HA 0.111 4.668 4.556 0.001 0.000 0.328 134 H C -0.076 175.300 175.328 0.081 0.000 1.067 134 H CA 0.683 56.824 56.048 0.156 0.000 1.447 134 H CB 0.722 30.605 29.762 0.201 0.000 1.469 134 H HN 0.048 nan 8.280 nan 0.000 0.544 135 T N 1.142 115.781 114.554 0.142 0.000 2.775 135 T HA 0.417 4.768 4.350 0.001 0.000 0.287 135 T C 0.420 175.136 174.700 0.027 0.000 0.909 135 T CA -0.739 61.401 62.100 0.066 0.000 1.081 135 T CB -0.948 67.949 68.868 0.047 0.000 0.891 135 T HN 0.425 nan 8.240 nan 0.000 0.544 136 V N 1.233 121.124 119.914 -0.037 0.000 3.188 136 V HA 0.531 4.652 4.120 0.001 0.000 0.305 136 V C 0.555 176.545 176.094 -0.173 0.000 1.232 136 V CA -1.248 60.977 62.300 -0.125 0.000 1.043 136 V CB 1.491 33.185 31.823 -0.215 0.000 1.068 136 V HN 0.639 nan 8.190 nan 0.000 0.439 137 L N -0.329 120.789 121.223 -0.175 0.000 2.221 137 L HA 0.414 4.755 4.340 0.001 0.000 0.202 137 L C 0.685 177.428 176.870 -0.210 0.000 1.074 137 L CA 1.043 55.797 54.840 -0.143 0.000 0.795 137 L CB 0.139 42.147 42.059 -0.085 0.000 0.960 137 L HN 0.814 nan 8.230 nan 0.000 0.458 138 E N -2.053 117.969 120.200 -0.298 0.000 2.392 138 E HA 0.431 4.782 4.350 0.001 0.000 0.269 138 E C -1.660 174.659 176.600 -0.468 0.000 0.924 138 E CA -0.543 55.642 56.400 -0.358 0.000 0.784 138 E CB 1.500 30.980 29.700 -0.368 0.000 1.292 138 E HN -0.099 nan 8.360 nan 0.000 0.447 139 Y N 0.521 120.687 120.300 -0.224 0.000 2.364 139 Y HA 0.376 4.927 4.550 0.001 0.000 0.340 139 Y C -0.420 175.302 175.900 -0.298 0.000 0.975 139 Y CA -0.884 57.068 58.100 -0.246 0.000 1.089 139 Y CB 1.357 39.681 38.460 -0.226 0.000 1.192 139 Y HN 0.191 nan 8.280 nan 0.000 0.454 140 L N 5.794 126.923 121.223 -0.157 0.000 2.270 140 L HA 0.377 4.718 4.340 0.001 0.000 0.286 140 L C -1.111 175.625 176.870 -0.223 0.000 1.059 140 L CA -0.665 54.024 54.840 -0.252 0.000 0.839 140 L CB 0.174 42.034 42.059 -0.332 0.000 1.221 140 L HN 0.606 nan 8.230 nan 0.000 0.431 141 I N 6.598 127.057 120.570 -0.187 0.000 2.291 141 I HA 0.222 4.393 4.170 0.001 0.000 0.292 141 I C 0.080 176.083 176.117 -0.191 0.000 1.064 141 I CA -0.178 61.008 61.300 -0.190 0.000 1.269 141 I CB 0.816 38.694 38.000 -0.204 0.000 1.418 141 I HN 0.432 nan 8.210 nan 0.000 0.485 142 L N 6.199 127.325 121.223 -0.161 0.000 2.298 142 L HA 0.732 5.073 4.340 0.001 0.000 0.284 142 L C 0.230 177.081 176.870 -0.032 0.000 1.013 142 L CA -0.349 54.431 54.840 -0.100 0.000 0.824 142 L CB 1.536 43.556 42.059 -0.065 0.000 1.221 142 L HN 0.678 nan 8.230 nan 0.000 0.418 143 A N 2.465 125.275 122.820 -0.017 0.000 2.435 143 A HA 0.993 5.314 4.320 0.001 0.000 0.296 143 A C 0.079 177.727 177.584 0.106 0.000 1.147 143 A CA -0.059 52.002 52.037 0.039 0.000 0.775 143 A CB 1.680 20.705 19.000 0.042 0.000 1.340 143 A HN 0.906 nan 8.150 nan 0.000 0.427 144 G N -0.186 108.662 108.800 0.079 0.000 2.728 144 G HA2 0.081 4.042 3.960 0.001 0.000 0.294 144 G HA3 0.081 4.042 3.960 0.001 0.000 0.294 144 G C -1.258 173.566 174.900 -0.127 0.000 1.342 144 G CA -0.124 44.991 45.100 0.025 0.000 0.866 144 G HN 0.866 nan 8.290 nan 0.000 0.534 145 D N 1.022 121.136 120.400 -0.477 0.000 2.440 145 D HA 0.560 5.201 4.640 0.001 0.000 0.252 145 D C -0.365 175.420 176.300 -0.858 0.000 1.180 145 D CA -0.004 53.734 54.000 -0.436 0.000 0.894 145 D CB 0.949 41.610 40.800 -0.233 0.000 1.111 145 D HN 0.503 nan 8.370 nan 0.000 0.544 146 H N 0.062 118.987 119.070 -0.240 0.000 2.980 146 H HA 0.456 5.012 4.556 0.001 0.000 0.367 146 H C -0.489 174.695 175.328 -0.240 0.000 1.206 146 H CA -0.725 55.054 56.048 -0.448 0.000 1.126 146 H CB 2.118 31.211 29.762 -1.116 0.000 1.838 146 H HN 0.097 nan 8.280 nan 0.000 0.552 147 L N 3.629 124.698 121.223 -0.256 0.000 2.283 147 L HA 0.371 4.712 4.340 0.001 0.000 0.281 147 L C -1.419 175.230 176.870 -0.369 0.000 1.033 147 L CA -0.555 53.971 54.840 -0.524 0.000 0.848 147 L CB -0.178 41.452 42.059 -0.716 0.000 1.226 147 L HN 0.685 nan 8.230 nan 0.000 0.429 148 Y N 1.501 121.573 120.300 -0.380 0.000 2.581 148 Y HA 0.597 5.148 4.550 0.001 0.000 0.337 148 Y C -0.978 175.021 175.900 0.166 0.000 1.108 148 Y CA -1.411 56.705 58.100 0.028 0.000 1.033 148 Y CB 1.315 39.814 38.460 0.065 0.000 1.318 148 Y HN 0.362 nan 8.280 nan 0.000 0.459 149 R N 4.948 125.612 120.500 0.273 0.000 2.310 149 R HA 0.580 4.921 4.340 0.001 0.000 0.316 149 R C -1.609 174.723 176.300 0.053 0.000 1.004 149 R CA -0.572 55.546 56.100 0.029 0.000 0.900 149 R CB 0.977 31.312 30.300 0.058 0.000 1.152 149 R HN 1.035 nan 8.270 nan 0.000 0.513 150 M N 2.922 122.397 119.600 -0.209 0.000 2.602 150 M HA 0.300 4.780 4.480 0.001 0.000 0.312 150 M C -1.459 174.614 176.300 -0.379 0.000 1.181 150 M CA -0.669 54.537 55.300 -0.157 0.000 0.910 150 M CB 2.242 34.723 32.600 -0.198 0.000 1.723 150 M HN 0.544 nan 8.290 nan 0.000 0.459 151 D N 1.608 121.914 120.400 -0.157 0.000 2.493 151 D HA 0.231 4.871 4.640 0.001 0.000 0.235 151 D C -0.006 176.284 176.300 -0.017 0.000 1.117 151 D CA -0.115 53.801 54.000 -0.140 0.000 0.930 151 D CB 0.166 40.954 40.800 -0.019 0.000 1.010 151 D HN 0.564 nan 8.370 nan 0.000 0.514 152 Y N 1.288 121.637 120.300 0.081 0.000 2.425 152 Y HA -0.240 4.311 4.550 0.001 0.000 0.285 152 Y C 1.869 177.798 175.900 0.049 0.000 1.170 152 Y CA 0.493 58.659 58.100 0.109 0.000 1.304 152 Y CB -0.068 38.432 38.460 0.066 0.000 0.972 152 Y HN 0.487 nan 8.280 nan 0.000 0.558 153 E N 0.547 120.834 120.200 0.145 0.000 2.051 153 E HA -0.233 4.117 4.350 0.001 0.000 0.192 153 E C 2.058 178.691 176.600 0.054 0.000 0.991 153 E CA 1.309 57.749 56.400 0.067 0.000 0.799 153 E CB -0.112 29.613 29.700 0.041 0.000 0.748 153 E HN 0.239 nan 8.360 nan 0.000 0.449 154 K N 0.274 120.729 120.400 0.093 0.000 2.097 154 K HA -0.169 4.152 4.320 0.001 0.000 0.206 154 K C 1.795 178.388 176.600 -0.012 0.000 1.049 154 K CA 0.923 57.281 56.287 0.118 0.000 0.933 154 K CB -0.223 32.419 32.500 0.237 0.000 0.717 154 K HN 0.048 nan 8.250 nan 0.000 0.442 155 F N 0.965 120.674 119.950 -0.402 0.000 2.146 155 F HA -0.124 4.404 4.527 0.001 0.000 0.298 155 F C 1.539 177.091 175.800 -0.414 0.000 1.096 155 F CA 1.012 58.464 58.000 -0.913 0.000 1.275 155 F CB -0.235 38.432 39.000 -0.554 0.000 1.008 155 F HN -0.043 nan 8.300 nan 0.000 0.480 156 I N 0.289 120.714 120.570 -0.243 0.000 2.202 156 I HA -0.286 3.884 4.170 0.001 0.000 0.242 156 I C 2.451 178.508 176.117 -0.100 0.000 1.091 156 I CA 1.277 62.425 61.300 -0.255 0.000 1.368 156 I CB -1.574 36.327 38.000 -0.165 0.000 1.058 156 I HN 0.283 nan 8.210 nan 0.000 0.410 157 Q N 0.775 120.547 119.800 -0.047 0.000 2.077 157 Q HA -0.229 4.111 4.340 0.001 0.000 0.206 157 Q C 2.335 178.350 176.000 0.025 0.000 0.989 157 Q CA 2.423 58.228 55.803 0.003 0.000 0.853 157 Q CB -0.004 28.752 28.738 0.031 0.000 0.907 157 Q HN 0.514 nan 8.270 nan 0.000 0.418 158 A N -0.176 122.670 122.820 0.044 0.000 1.877 158 A HA -0.269 4.052 4.320 0.001 0.000 0.216 158 A C 1.758 179.379 177.584 0.063 0.000 1.186 158 A CA 1.938 54.043 52.037 0.112 0.000 0.620 158 A CB -1.083 18.078 19.000 0.269 0.000 0.822 158 A HN 0.671 nan 8.150 nan 0.000 0.443 159 H N -0.430 118.583 119.070 -0.095 0.000 2.353 159 H HA -0.118 4.439 4.556 0.001 0.000 0.298 159 H C 2.247 177.532 175.328 -0.071 0.000 1.103 159 H CA 2.319 58.297 56.048 -0.117 0.000 1.293 159 H CB -0.036 29.570 29.762 -0.260 0.000 1.372 159 H HN 0.466 nan 8.280 nan 0.000 0.501 160 R N 0.033 120.510 120.500 -0.038 0.000 2.080 160 R HA 0.009 4.350 4.340 0.001 0.000 0.222 160 R C 1.750 178.011 176.300 -0.064 0.000 1.107 160 R CA 1.175 57.236 56.100 -0.065 0.000 0.980 160 R CB 0.092 30.389 30.300 -0.005 0.000 0.879 160 R HN 0.473 nan 8.270 nan 0.000 0.439 161 E N 0.396 120.580 120.200 -0.027 0.000 2.461 161 E HA -0.069 4.282 4.350 0.001 0.000 0.196 161 E C 0.300 176.887 176.600 -0.021 0.000 1.129 161 E CA 0.961 57.353 56.400 -0.013 0.000 0.902 161 E CB 0.199 29.907 29.700 0.013 0.000 0.963 161 E HN 0.415 nan 8.360 nan 0.000 0.503 162 T N -3.878 110.643 114.554 -0.056 0.000 3.328 162 T HA 0.017 4.368 4.350 0.001 0.000 0.305 162 T C 0.232 174.876 174.700 -0.093 0.000 0.939 162 T CA -0.542 61.525 62.100 -0.055 0.000 0.950 162 T CB 0.259 69.107 68.868 -0.033 0.000 1.182 162 T HN -0.086 nan 8.240 nan 0.000 0.545 163 D N 1.754 122.082 120.400 -0.121 0.000 2.702 163 D HA -0.153 4.488 4.640 0.001 0.000 0.233 163 D C 0.516 176.716 176.300 -0.167 0.000 1.164 163 D CA 0.990 54.914 54.000 -0.127 0.000 0.638 163 D CB -1.100 39.661 40.800 -0.066 0.000 1.041 163 D HN 0.903 nan 8.370 nan 0.000 0.422 164 A N 0.029 122.668 122.820 -0.302 0.000 2.351 164 A HA 0.182 4.503 4.320 0.001 0.000 0.257 164 A C 1.216 178.625 177.584 -0.292 0.000 1.087 164 A CA -0.066 51.797 52.037 -0.290 0.000 0.798 164 A CB 0.664 19.464 19.000 -0.333 0.000 1.033 164 A HN 0.100 nan 8.150 nan 0.000 0.488 165 D N -0.034 120.335 120.400 -0.051 0.000 2.324 165 D HA 0.213 4.854 4.640 0.001 0.000 0.212 165 D C -0.063 176.366 176.300 0.215 0.000 0.984 165 D CA 1.162 55.204 54.000 0.071 0.000 0.885 165 D CB 0.374 41.215 40.800 0.067 0.000 0.996 165 D HN 0.493 nan 8.370 nan 0.000 0.505 166 I N 0.576 121.265 120.570 0.199 0.000 2.607 166 I HA 0.133 4.303 4.170 0.001 0.000 0.290 166 I C -0.990 175.277 176.117 0.249 0.000 1.129 166 I CA -0.299 61.132 61.300 0.218 0.000 1.042 166 I CB 2.671 40.738 38.000 0.112 0.000 1.242 166 I HN -0.369 nan 8.210 nan 0.000 0.421 167 T N 5.145 119.881 114.554 0.304 0.000 2.809 167 T HA 0.413 4.764 4.350 0.001 0.000 0.296 167 T C -0.283 174.683 174.700 0.443 0.000 1.015 167 T CA -0.432 61.868 62.100 0.333 0.000 0.954 167 T CB 1.638 70.687 68.868 0.302 0.000 0.950 167 T HN 0.157 nan 8.240 nan 0.000 0.450 168 V N 3.181 123.362 119.914 0.446 0.000 2.383 168 V HA 0.603 4.723 4.120 0.001 0.000 0.275 168 V C 0.681 176.969 176.094 0.322 0.000 1.036 168 V CA -1.018 61.567 62.300 0.475 0.000 0.889 168 V CB 1.035 33.091 31.823 0.388 0.000 0.985 168 V HN 1.056 nan 8.190 nan 0.000 0.459 169 A N 4.584 127.477 122.820 0.120 0.000 2.454 169 A HA 0.720 5.041 4.320 0.001 0.000 0.260 169 A C 0.406 177.861 177.584 -0.216 0.000 1.106 169 A CA 0.213 52.089 52.037 -0.269 0.000 0.780 169 A CB 0.224 18.829 19.000 -0.658 0.000 1.044 169 A HN 1.307 nan 8.150 nan 0.000 0.498 170 A N 2.918 125.620 122.820 -0.197 0.000 2.365 170 A HA 0.675 4.996 4.320 0.001 0.000 0.318 170 A C -0.737 176.665 177.584 -0.303 0.000 1.091 170 A CA -0.547 51.357 52.037 -0.221 0.000 0.763 170 A CB 1.046 19.968 19.000 -0.130 0.000 1.248 170 A HN 0.917 nan 8.150 nan 0.000 0.442 171 L N 3.811 124.807 121.223 -0.378 0.000 2.296 171 L HA 0.567 4.907 4.340 0.001 0.000 0.286 171 L C -2.396 174.283 176.870 -0.318 0.000 1.023 171 L CA -1.844 52.737 54.840 -0.431 0.000 0.812 171 L CB 1.796 43.442 42.059 -0.688 0.000 1.223 171 L HN 0.502 nan 8.230 nan 0.000 0.421 172 P HA 0.460 nan 4.420 nan 0.000 0.281 172 P C -1.372 175.829 177.300 -0.165 0.000 1.249 172 P CA -0.517 62.476 63.100 -0.178 0.000 0.810 172 P CB 1.656 33.258 31.700 -0.163 0.000 1.008 173 M N -0.354 119.197 119.600 -0.082 0.000 2.523 173 M HA 0.357 4.837 4.480 0.001 0.000 0.287 173 M C -1.325 175.019 176.300 0.073 0.000 1.160 173 M CA -0.964 54.303 55.300 -0.055 0.000 0.902 173 M CB 1.572 34.081 32.600 -0.151 0.000 1.752 173 M HN 0.089 nan 8.290 nan 0.000 0.504 174 D N 1.057 121.496 120.400 0.064 0.000 2.361 174 D HA 0.027 4.668 4.640 0.001 0.000 0.239 174 D C 0.845 177.242 176.300 0.162 0.000 1.200 174 D CA 0.145 54.227 54.000 0.136 0.000 0.915 174 D CB 0.515 41.357 40.800 0.071 0.000 1.170 174 D HN 0.887 nan 8.370 nan 0.000 0.444 175 E N -0.396 119.950 120.200 0.243 0.000 2.455 175 E HA -0.251 4.100 4.350 0.001 0.000 0.202 175 E C 1.301 177.859 176.600 -0.070 0.000 1.045 175 E CA 0.530 56.938 56.400 0.013 0.000 0.872 175 E CB 0.090 29.911 29.700 0.202 0.000 0.792 175 E HN 0.216 nan 8.360 nan 0.000 0.542 176 K N 2.232 122.632 120.400 0.000 0.000 1.984 176 K HA -0.140 4.181 4.320 0.001 0.000 0.219 176 K C 2.126 178.727 176.600 0.001 0.000 1.033 176 K CA 1.930 58.219 56.287 0.004 0.000 0.983 176 K CB -0.420 32.096 32.500 0.027 0.000 0.762 176 K HN 0.349 nan 8.250 nan 0.000 0.445 177 R N 0.540 121.062 120.500 0.037 0.000 2.377 177 R HA 0.060 4.401 4.340 0.001 0.000 0.207 177 R C 1.715 178.085 176.300 0.118 0.000 1.075 177 R CA 0.938 57.103 56.100 0.109 0.000 1.035 177 R CB -0.318 30.070 30.300 0.147 0.000 0.857 177 R HN 0.161 nan 8.270 nan 0.000 0.475 178 A N 1.674 124.470 122.820 -0.040 0.000 1.898 178 A HA -0.128 4.193 4.320 0.001 0.000 0.216 178 A C 2.095 179.620 177.584 -0.098 0.000 1.181 178 A CA 1.573 53.513 52.037 -0.162 0.000 0.620 178 A CB -0.786 17.875 19.000 -0.565 0.000 0.819 178 A HN 0.544 nan 8.150 nan 0.000 0.442 179 T N -2.281 112.207 114.554 -0.109 0.000 3.308 179 T HA 0.413 4.764 4.350 0.001 0.000 0.255 179 T C 1.194 175.902 174.700 0.013 0.000 1.162 179 T CA 0.795 62.856 62.100 -0.064 0.000 1.031 179 T CB 0.069 68.893 68.868 -0.073 0.000 0.973 179 T HN 0.476 nan 8.240 nan 0.000 0.544 180 A N -0.083 122.801 122.820 0.108 0.000 2.115 180 A HA 0.597 4.918 4.320 0.001 0.000 0.211 180 A C 0.354 177.884 177.584 -0.091 0.000 1.169 180 A CA -0.111 51.945 52.037 0.032 0.000 0.787 180 A CB 0.082 19.129 19.000 0.078 0.000 0.858 180 A HN 0.427 nan 8.150 nan 0.000 0.474 181 F N -1.116 118.825 119.950 -0.014 0.000 2.697 181 F HA 0.635 5.163 4.527 0.001 0.000 0.386 181 F C 0.998 176.805 175.800 0.013 0.000 1.154 181 F CA -1.221 56.786 58.000 0.011 0.000 1.108 181 F CB 0.165 39.171 39.000 0.010 0.000 1.429 181 F HN -0.011 nan 8.300 nan 0.000 0.509 182 G N 0.971 109.933 108.800 0.269 0.000 2.338 182 G HA2 0.587 4.548 3.960 0.001 0.000 0.298 182 G HA3 0.587 4.548 3.960 0.001 0.000 0.298 182 G C -1.211 173.791 174.900 0.170 0.000 1.140 182 G CA -0.457 44.755 45.100 0.187 0.000 0.860 182 G HN 0.424 nan 8.290 nan 0.000 0.470 183 L N 1.800 123.106 121.223 0.137 0.000 2.331 183 L HA 0.583 4.923 4.340 0.001 0.000 0.275 183 L C 0.320 177.236 176.870 0.077 0.000 1.022 183 L CA -0.694 54.209 54.840 0.105 0.000 0.812 183 L CB 1.993 44.114 42.059 0.104 0.000 1.257 183 L HN 0.331 nan 8.230 nan 0.000 0.435 184 M N 1.959 121.563 119.600 0.007 0.000 2.644 184 M HA 0.496 4.977 4.480 0.001 0.000 0.316 184 M C -0.674 175.559 176.300 -0.110 0.000 1.200 184 M CA -0.597 54.617 55.300 -0.143 0.000 0.944 184 M CB 2.357 34.857 32.600 -0.165 0.000 1.691 184 M HN 0.366 nan 8.290 nan 0.000 0.471 185 K N 2.706 122.994 120.400 -0.187 0.000 2.345 185 K HA 0.724 5.044 4.320 0.001 0.000 0.255 185 K C -1.538 174.982 176.600 -0.133 0.000 0.934 185 K CA -0.583 55.633 56.287 -0.118 0.000 0.801 185 K CB 1.636 34.083 32.500 -0.088 0.000 1.137 185 K HN 0.777 nan 8.250 nan 0.000 0.424 186 I N 0.230 120.743 120.570 -0.094 0.000 2.797 186 I HA 0.539 4.710 4.170 0.001 0.000 0.307 186 I C -0.409 175.672 176.117 -0.059 0.000 1.033 186 I CA -0.948 60.306 61.300 -0.077 0.000 1.071 186 I CB 1.761 39.721 38.000 -0.066 0.000 1.255 186 I HN 0.611 nan 8.210 nan 0.000 0.445 187 D N 2.251 122.624 120.400 -0.045 0.000 2.567 187 D HA 0.157 4.798 4.640 0.001 0.000 0.275 187 D C 0.796 177.076 176.300 -0.032 0.000 1.195 187 D CA -0.281 53.699 54.000 -0.035 0.000 1.087 187 D CB 0.292 41.077 40.800 -0.024 0.000 1.165 187 D HN 0.757 nan 8.370 nan 0.000 0.609 188 E N -0.123 120.061 120.200 -0.026 0.000 2.114 188 E HA -0.279 4.072 4.350 0.001 0.000 0.199 188 E C 1.451 178.038 176.600 -0.022 0.000 1.008 188 E CA 1.791 58.176 56.400 -0.025 0.000 0.810 188 E CB -0.424 29.264 29.700 -0.019 0.000 0.739 188 E HN 0.617 nan 8.360 nan 0.000 0.456 189 E N -0.458 119.732 120.200 -0.016 0.000 2.442 189 E HA 0.110 4.460 4.350 0.001 0.000 0.195 189 E C 0.882 177.478 176.600 -0.006 0.000 1.030 189 E CA 0.283 56.677 56.400 -0.010 0.000 0.869 189 E CB 0.459 30.157 29.700 -0.005 0.000 0.857 189 E HN 0.461 nan 8.360 nan 0.000 0.505 190 G N 2.193 110.985 108.800 -0.015 0.000 2.144 190 G HA2 -0.292 3.669 3.960 0.001 0.000 0.218 190 G HA3 -0.292 3.669 3.960 0.001 0.000 0.218 190 G C 0.145 175.043 174.900 -0.003 0.000 0.988 190 G CA -0.160 44.932 45.100 -0.013 0.000 0.659 190 G HN 0.157 nan 8.290 nan 0.000 0.522 191 R N 0.844 121.340 120.500 -0.007 0.000 2.316 191 R HA 0.394 4.734 4.340 0.001 0.000 0.314 191 R C 1.009 177.292 176.300 -0.028 0.000 1.069 191 R CA -0.738 55.361 56.100 -0.002 0.000 0.959 191 R CB 0.102 30.403 30.300 0.001 0.000 0.987 191 R HN 0.160 nan 8.270 nan 0.000 0.446 192 I N 7.761 128.310 120.570 -0.036 0.000 2.742 192 I HA -0.115 4.055 4.170 0.001 0.000 0.287 192 I C 1.413 177.450 176.117 -0.133 0.000 1.186 192 I CA 0.780 62.005 61.300 -0.126 0.000 1.417 192 I CB 0.019 37.927 38.000 -0.154 0.000 1.377 192 I HN 0.744 nan 8.210 nan 0.000 0.556 193 I N 2.074 122.543 120.570 -0.168 0.000 4.139 193 I HA 0.440 4.611 4.170 0.001 0.000 0.335 193 I C 0.441 176.491 176.117 -0.111 0.000 1.327 193 I CA 0.022 61.264 61.300 -0.096 0.000 1.112 193 I CB 0.617 38.589 38.000 -0.047 0.000 1.058 193 I HN 0.631 nan 8.210 nan 0.000 0.396 194 E N 0.606 120.624 120.200 -0.304 0.000 2.396 194 E HA 0.521 4.872 4.350 0.001 0.000 0.280 194 E C -1.831 174.510 176.600 -0.432 0.000 1.065 194 E CA -0.649 55.642 56.400 -0.180 0.000 0.831 194 E CB 1.929 31.616 29.700 -0.022 0.000 1.272 194 E HN 0.046 nan 8.360 nan 0.000 0.443 195 F N 0.584 120.560 119.950 0.042 0.000 2.654 195 F HA 0.951 5.478 4.527 0.001 0.000 0.334 195 F C -0.107 175.721 175.800 0.048 0.000 1.078 195 F CA -0.454 57.575 58.000 0.048 0.000 0.986 195 F CB 2.227 41.254 39.000 0.044 0.000 1.362 195 F HN 0.531 nan 8.300 nan 0.000 0.498 196 A N 0.281 123.256 122.820 0.259 0.000 2.583 196 A HA 0.597 4.918 4.320 0.001 0.000 0.298 196 A C -1.887 175.773 177.584 0.127 0.000 1.055 196 A CA -0.885 51.245 52.037 0.155 0.000 0.714 196 A CB 1.253 20.320 19.000 0.112 0.000 1.277 196 A HN 0.559 nan 8.150 nan 0.000 0.406 197 E N 2.215 122.469 120.200 0.091 0.000 2.063 197 E HA 0.334 4.685 4.350 0.001 0.000 0.265 197 E C -0.905 175.720 176.600 0.042 0.000 0.919 197 E CA -0.606 55.837 56.400 0.070 0.000 0.756 197 E CB 0.904 30.637 29.700 0.055 0.000 1.120 197 E HN 0.632 nan 8.360 nan 0.000 0.414 198 K N 1.997 122.417 120.400 0.034 0.000 4.007 198 K HA -0.131 4.190 4.320 0.001 0.000 0.279 198 K C -1.942 174.657 176.600 -0.001 0.000 0.919 198 K CA 0.168 56.458 56.287 0.005 0.000 0.800 198 K CB -0.885 31.615 32.500 -0.001 0.000 1.572 198 K HN 0.384 nan 8.250 nan 0.000 0.443 199 P HA -0.180 nan 4.420 nan 0.000 0.301 199 P C 0.863 178.161 177.300 -0.004 0.000 1.560 199 P CA 0.539 63.642 63.100 0.006 0.000 0.784 199 P CB 0.504 32.214 31.700 0.017 0.000 1.715 200 Q N 0.491 120.285 119.800 -0.009 0.000 2.525 200 Q HA -0.299 4.042 4.340 0.001 0.000 0.429 200 Q C 1.265 177.258 176.000 -0.011 0.000 1.198 200 Q CA 3.067 58.865 55.803 -0.008 0.000 0.960 200 Q CB -1.823 26.916 28.738 0.002 0.000 1.570 200 Q HN 0.407 nan 8.270 nan 0.000 1.009 201 G N -1.204 107.597 108.800 0.002 0.000 3.408 201 G HA2 0.019 3.979 3.960 0.001 0.000 0.214 201 G HA3 0.019 3.979 3.960 0.001 0.000 0.214 201 G C 0.920 175.834 174.900 0.023 0.000 1.557 201 G CA 0.787 45.893 45.100 0.009 0.000 0.801 201 G HN 0.518 nan 8.290 nan 0.000 0.883 202 E N 0.575 120.788 120.200 0.022 0.000 2.130 202 E HA -0.185 4.166 4.350 0.001 0.000 0.196 202 E C 1.395 178.014 176.600 0.033 0.000 0.998 202 E CA 1.286 57.702 56.400 0.026 0.000 0.806 202 E CB -0.235 29.478 29.700 0.021 0.000 0.738 202 E HN 0.516 nan 8.360 nan 0.000 0.459 203 Q N 0.054 119.875 119.800 0.034 0.000 2.186 203 Q HA 0.196 4.536 4.340 0.001 0.000 0.241 203 Q C 1.154 177.188 176.000 0.058 0.000 0.849 203 Q CA -0.271 55.558 55.803 0.044 0.000 1.053 203 Q CB 0.749 29.511 28.738 0.040 0.000 1.146 203 Q HN 0.230 nan 8.270 nan 0.000 0.475 204 L N 0.146 121.404 121.223 0.059 0.000 2.130 204 L HA -0.031 4.310 4.340 0.001 0.000 0.200 204 L C 2.046 179.035 176.870 0.198 0.000 1.075 204 L CA 1.637 56.520 54.840 0.072 0.000 0.768 204 L CB -0.011 42.046 42.059 -0.003 0.000 0.933 204 L HN 0.064 nan 8.230 nan 0.000 0.451 205 Q N 0.467 120.376 119.800 0.182 0.000 2.268 205 Q HA -0.210 4.131 4.340 0.001 0.000 0.210 205 Q C 2.209 178.290 176.000 0.135 0.000 0.988 205 Q CA 1.602 57.523 55.803 0.197 0.000 0.883 205 Q CB -0.779 28.025 28.738 0.109 0.000 0.911 205 Q HN 0.698 nan 8.270 nan 0.000 0.430 206 A N 0.395 123.281 122.820 0.109 0.000 2.019 206 A HA -0.131 4.190 4.320 0.001 0.000 0.219 206 A C 1.912 179.543 177.584 0.078 0.000 1.164 206 A CA 1.155 53.234 52.037 0.070 0.000 0.644 206 A CB -0.226 18.810 19.000 0.060 0.000 0.805 206 A HN 0.207 nan 8.150 nan 0.000 0.449 207 M N -0.372 119.328 119.600 0.168 0.000 2.595 207 M HA 0.094 4.575 4.480 0.001 0.000 0.248 207 M C 0.830 177.183 176.300 0.088 0.000 1.119 207 M CA 0.461 55.879 55.300 0.197 0.000 1.079 207 M CB -1.070 31.720 32.600 0.317 0.000 1.472 207 M HN 0.345 nan 8.290 nan 0.000 0.501 208 K N 2.474 122.824 120.400 -0.084 0.000 2.383 208 K HA 0.290 4.611 4.320 0.001 0.000 0.286 208 K C -0.569 175.847 176.600 -0.307 0.000 1.051 208 K CA -0.153 55.800 56.287 -0.557 0.000 0.974 208 K CB 0.580 32.787 32.500 -0.489 0.000 0.968 208 K HN 0.070 nan 8.250 nan 0.000 0.475 209 V N 1.189 120.909 119.914 -0.323 0.000 3.074 209 V HA 0.436 4.557 4.120 0.001 0.000 0.314 209 V C -0.782 175.190 176.094 -0.205 0.000 1.117 209 V CA -1.008 61.175 62.300 -0.195 0.000 1.014 209 V CB 1.817 33.555 31.823 -0.142 0.000 1.057 209 V HN 0.884 nan 8.190 nan 0.000 0.438 210 D N 1.374 121.687 120.400 -0.145 0.000 2.347 210 D HA 0.094 4.735 4.640 0.001 0.000 0.235 210 D C 0.966 177.195 176.300 -0.118 0.000 1.149 210 D CA 0.383 54.304 54.000 -0.132 0.000 0.850 210 D CB 1.786 42.525 40.800 -0.101 0.000 1.061 210 D HN 0.900 nan 8.370 nan 0.000 0.487 211 T N -0.155 114.321 114.554 -0.129 0.000 3.155 211 T HA -0.168 4.183 4.350 0.001 0.000 0.264 211 T C 1.772 176.410 174.700 -0.104 0.000 1.160 211 T CA 1.151 63.180 62.100 -0.118 0.000 1.075 211 T CB -0.637 68.155 68.868 -0.127 0.000 0.921 211 T HN 0.536 nan 8.240 nan 0.000 0.533 212 T N 0.717 115.216 114.554 -0.092 0.000 2.881 212 T HA 0.031 4.382 4.350 0.001 0.000 0.270 212 T C 1.861 176.518 174.700 -0.073 0.000 1.068 212 T CA 0.551 62.603 62.100 -0.079 0.000 1.131 212 T CB -0.819 68.008 68.868 -0.067 0.000 0.871 212 T HN 0.506 nan 8.240 nan 0.000 0.479 213 I N 0.088 120.616 120.570 -0.071 0.000 2.657 213 I HA -0.073 4.097 4.170 0.001 0.000 0.261 213 I C 1.375 177.456 176.117 -0.061 0.000 1.212 213 I CA 0.872 62.137 61.300 -0.059 0.000 1.453 213 I CB -0.211 37.756 38.000 -0.056 0.000 1.092 213 I HN 0.255 nan 8.210 nan 0.000 0.452 214 L N -0.593 120.580 121.223 -0.083 0.000 2.693 214 L HA 0.298 4.639 4.340 0.001 0.000 0.235 214 L C 1.414 178.205 176.870 -0.132 0.000 1.127 214 L CA 0.663 55.440 54.840 -0.105 0.000 0.914 214 L CB 0.312 42.295 42.059 -0.128 0.000 1.193 214 L HN 0.290 nan 8.230 nan 0.000 0.502 215 G N -1.323 107.412 108.800 -0.108 0.000 2.260 215 G HA2 -0.166 3.794 3.960 0.001 0.000 0.179 215 G HA3 -0.166 3.794 3.960 0.001 0.000 0.179 215 G C 0.236 175.071 174.900 -0.108 0.000 1.002 215 G CA -0.463 44.572 45.100 -0.109 0.000 0.677 215 G HN 0.105 nan 8.290 nan 0.000 0.486 216 L N 2.238 123.395 121.223 -0.111 0.000 2.417 216 L HA 0.432 4.773 4.340 0.001 0.000 0.268 216 L C 0.297 177.118 176.870 -0.082 0.000 1.158 216 L CA -0.645 54.133 54.840 -0.103 0.000 0.819 216 L CB 0.671 42.664 42.059 -0.109 0.000 1.112 216 L HN 0.394 nan 8.230 nan 0.000 0.458 217 D N -0.028 120.328 120.400 -0.073 0.000 2.302 217 D HA 0.027 4.668 4.640 0.001 0.000 0.248 217 D C 0.561 176.827 176.300 -0.058 0.000 1.094 217 D CA -0.625 53.339 54.000 -0.059 0.000 0.897 217 D CB 0.832 41.601 40.800 -0.052 0.000 1.200 217 D HN 0.572 nan 8.370 nan 0.000 0.429 218 D N 1.272 121.641 120.400 -0.052 0.000 2.263 218 D HA -0.406 4.235 4.640 0.001 0.000 0.193 218 D C 1.462 177.734 176.300 -0.048 0.000 1.013 218 D CA 1.999 55.969 54.000 -0.050 0.000 0.892 218 D CB -0.156 40.618 40.800 -0.042 0.000 0.909 218 D HN 0.397 nan 8.370 nan 0.000 0.449 219 K N 1.029 121.403 120.400 -0.044 0.000 1.965 219 K HA -0.098 4.222 4.320 0.001 0.000 0.218 219 K C 2.099 178.672 176.600 -0.044 0.000 1.048 219 K CA 1.596 57.860 56.287 -0.040 0.000 0.960 219 K CB -0.301 32.178 32.500 -0.036 0.000 0.732 219 K HN 0.116 nan 8.250 nan 0.000 0.444 220 R N -0.118 120.352 120.500 -0.050 0.000 2.237 220 R HA 0.005 4.346 4.340 0.001 0.000 0.219 220 R C 2.170 178.432 176.300 -0.064 0.000 1.080 220 R CA 0.850 56.917 56.100 -0.054 0.000 0.995 220 R CB -0.311 29.952 30.300 -0.062 0.000 0.875 220 R HN 0.371 nan 8.270 nan 0.000 0.462 221 A N 1.252 124.030 122.820 -0.071 0.000 2.014 221 A HA -0.144 4.176 4.320 0.001 0.000 0.218 221 A C 2.002 179.534 177.584 -0.086 0.000 1.163 221 A CA 1.035 53.022 52.037 -0.085 0.000 0.652 221 A CB -0.168 18.781 19.000 -0.086 0.000 0.808 221 A HN 0.160 nan 8.150 nan 0.000 0.449 222 K N -0.173 120.185 120.400 -0.069 0.000 2.366 222 K HA -0.054 4.266 4.320 0.001 0.000 0.198 222 K C 1.512 178.082 176.600 -0.050 0.000 1.044 222 K CA 1.079 57.328 56.287 -0.064 0.000 0.973 222 K CB -0.005 32.466 32.500 -0.049 0.000 0.767 222 K HN 0.652 nan 8.250 nan 0.000 0.475 223 E N -0.151 120.023 120.200 -0.042 0.000 2.102 223 E HA 0.001 4.352 4.350 0.001 0.000 0.190 223 E C 0.302 176.895 176.600 -0.012 0.000 0.971 223 E CA 0.599 56.986 56.400 -0.022 0.000 0.821 223 E CB 0.230 29.917 29.700 -0.023 0.000 0.777 223 E HN 0.225 nan 8.360 nan 0.000 0.460 224 M N 2.254 121.833 119.600 -0.036 0.000 2.561 224 M HA 0.211 4.692 4.480 0.001 0.000 0.266 224 M C -2.209 174.046 176.300 -0.076 0.000 1.080 224 M CA -1.388 53.897 55.300 -0.025 0.000 0.993 224 M CB 1.415 33.985 32.600 -0.049 0.000 1.303 224 M HN -0.141 nan 8.290 nan 0.000 0.462 225 P HA 0.124 nan 4.420 nan 0.000 0.255 225 P C -0.649 176.313 177.300 -0.563 0.000 1.301 225 P CA 0.422 63.316 63.100 -0.344 0.000 0.817 225 P CB -0.055 31.387 31.700 -0.429 0.000 1.259 226 F N 1.396 121.300 119.950 -0.076 0.000 2.546 226 F HA 0.479 5.007 4.527 0.001 0.000 0.320 226 F C 0.734 176.466 175.800 -0.114 0.000 1.076 226 F CA -1.398 56.553 58.000 -0.080 0.000 0.928 226 F CB 1.815 40.777 39.000 -0.064 0.000 1.189 226 F HN -0.256 nan 8.300 nan 0.000 0.465 227 I N 0.836 121.461 120.570 0.093 0.000 2.436 227 I HA 0.929 5.099 4.170 0.001 0.000 0.289 227 I C -1.032 175.066 176.117 -0.031 0.000 1.010 227 I CA -0.881 60.402 61.300 -0.028 0.000 1.098 227 I CB 1.751 39.713 38.000 -0.064 0.000 1.266 227 I HN 0.579 nan 8.210 nan 0.000 0.434 228 A N 4.054 126.804 122.820 -0.117 0.000 2.342 228 A HA 0.640 4.961 4.320 0.001 0.000 0.323 228 A C -0.008 177.502 177.584 -0.122 0.000 1.125 228 A CA -0.621 51.356 52.037 -0.100 0.000 0.785 228 A CB 1.587 20.468 19.000 -0.199 0.000 1.221 228 A HN 0.838 nan 8.150 nan 0.000 0.463 229 S N 1.704 117.402 115.700 -0.004 0.000 2.558 229 S HA 0.118 4.589 4.470 0.001 0.000 0.291 229 S C 0.893 175.421 174.600 -0.119 0.000 1.306 229 S CA 0.221 58.424 58.200 0.004 0.000 1.056 229 S CB -0.101 63.195 63.200 0.160 0.000 0.836 229 S HN 0.615 nan 8.310 nan 0.000 0.504 230 M N 3.873 123.309 119.600 -0.273 0.000 2.371 230 M HA 0.221 4.701 4.480 0.001 0.000 0.246 230 M C 1.405 177.535 176.300 -0.284 0.000 1.103 230 M CA 0.592 55.590 55.300 -0.503 0.000 1.010 230 M CB 0.059 32.137 32.600 -0.871 0.000 1.457 230 M HN 1.043 nan 8.290 nan 0.000 0.486 231 G N 3.015 111.662 108.800 -0.255 0.000 2.176 231 G HA2 -0.240 3.721 3.960 0.001 0.000 0.252 231 G HA3 -0.240 3.721 3.960 0.001 0.000 0.252 231 G C -0.026 174.502 174.900 -0.620 0.000 1.024 231 G CA 0.528 45.448 45.100 -0.300 0.000 0.755 231 G HN 0.650 nan 8.290 nan 0.000 0.507 232 I N -3.038 117.012 120.570 -0.867 0.000 2.571 232 I HA 0.833 5.003 4.170 0.001 0.000 0.289 232 I C -0.513 175.247 176.117 -0.595 0.000 1.115 232 I CA -1.705 59.197 61.300 -0.664 0.000 1.045 232 I CB 1.425 39.262 38.000 -0.272 0.000 1.238 232 I HN 0.003 nan 8.210 nan 0.000 0.424 233 Y N 4.149 124.463 120.300 0.023 0.000 2.698 233 Y HA 0.839 5.390 4.550 0.001 0.000 0.332 233 Y C -0.579 175.217 175.900 -0.173 0.000 1.119 233 Y CA -1.500 56.632 58.100 0.053 0.000 1.109 233 Y CB 1.542 39.978 38.460 -0.041 0.000 1.308 233 Y HN 0.326 nan 8.280 nan 0.000 0.499 234 V N 2.596 122.425 119.914 -0.142 0.000 2.577 234 V HA 0.525 4.646 4.120 0.001 0.000 0.303 234 V C -0.746 175.112 176.094 -0.393 0.000 1.042 234 V CA -0.735 61.261 62.300 -0.507 0.000 0.872 234 V CB 1.552 32.757 31.823 -1.031 0.000 0.998 234 V HN 0.563 nan 8.190 nan 0.000 0.423 235 I N 2.202 122.614 120.570 -0.264 0.000 2.582 235 I HA 0.424 4.594 4.170 0.001 0.000 0.292 235 I C 0.250 176.368 176.117 0.001 0.000 1.066 235 I CA -0.552 60.721 61.300 -0.045 0.000 1.053 235 I CB 2.440 40.474 38.000 0.055 0.000 1.241 235 I HN 0.463 nan 8.210 nan 0.000 0.421 236 S N 4.062 119.841 115.700 0.132 0.000 2.549 236 S HA 0.008 4.479 4.470 0.001 0.000 0.286 236 S C 1.240 175.909 174.600 0.117 0.000 1.314 236 S CA -0.311 57.961 58.200 0.120 0.000 1.062 236 S CB 0.873 64.165 63.200 0.154 0.000 0.865 236 S HN 0.698 nan 8.310 nan 0.000 0.498 237 K N 2.507 122.901 120.400 -0.011 0.000 2.107 237 K HA -0.269 4.052 4.320 0.001 0.000 0.211 237 K C 0.837 177.579 176.600 0.237 0.000 1.049 237 K CA 2.269 58.573 56.287 0.030 0.000 0.927 237 K CB -0.133 32.264 32.500 -0.172 0.000 0.714 237 K HN 0.551 nan 8.250 nan 0.000 0.452 238 D N -0.417 120.066 120.400 0.138 0.000 2.149 238 D HA -0.081 4.560 4.640 0.001 0.000 0.201 238 D C 1.846 178.232 176.300 0.143 0.000 0.972 238 D CA 0.821 54.902 54.000 0.135 0.000 0.835 238 D CB 0.142 40.995 40.800 0.090 0.000 0.966 238 D HN 0.019 nan 8.370 nan 0.000 0.476 239 V N 0.731 120.731 119.914 0.142 0.000 2.223 239 V HA -0.289 3.832 4.120 0.001 0.000 0.244 239 V C 2.427 178.612 176.094 0.151 0.000 1.045 239 V CA 1.770 64.151 62.300 0.135 0.000 1.000 239 V CB -0.525 31.377 31.823 0.131 0.000 0.635 239 V HN 0.260 nan 8.190 nan 0.000 0.445 240 M N -0.748 118.962 119.600 0.184 0.000 2.089 240 M HA -0.256 4.225 4.480 0.001 0.000 0.257 240 M C 2.079 178.465 176.300 0.143 0.000 1.071 240 M CA 2.123 57.523 55.300 0.166 0.000 1.096 240 M CB -0.207 32.486 32.600 0.155 0.000 1.330 240 M HN 0.260 nan 8.290 nan 0.000 0.403 241 L N 0.688 122.014 121.223 0.172 0.000 2.012 241 L HA -0.241 4.100 4.340 0.001 0.000 0.210 241 L C 2.238 179.180 176.870 0.120 0.000 1.073 241 L CA 2.160 57.089 54.840 0.149 0.000 0.748 241 L CB -1.501 40.664 42.059 0.177 0.000 0.891 241 L HN 0.471 nan 8.230 nan 0.000 0.431 242 N N -0.660 118.111 118.700 0.118 0.000 2.142 242 N HA -0.160 4.581 4.740 0.001 0.000 0.186 242 N C 1.852 177.430 175.510 0.113 0.000 1.023 242 N CA 1.196 54.306 53.050 0.100 0.000 0.852 242 N CB -0.129 38.414 38.487 0.094 0.000 0.998 242 N HN 0.280 nan 8.380 nan 0.000 0.424 243 L N -0.097 121.207 121.223 0.135 0.000 1.976 243 L HA -0.140 4.201 4.340 0.001 0.000 0.209 243 L C 2.256 179.216 176.870 0.149 0.000 1.071 243 L CA 1.045 55.990 54.840 0.175 0.000 0.746 243 L CB -0.498 41.641 42.059 0.134 0.000 0.890 243 L HN 0.243 nan 8.230 nan 0.000 0.432 244 L N -1.033 120.246 121.223 0.093 0.000 2.027 244 L HA -0.153 4.188 4.340 0.001 0.000 0.206 244 L C 2.803 179.711 176.870 0.063 0.000 1.074 244 L CA 0.893 55.767 54.840 0.056 0.000 0.745 244 L CB -0.511 41.580 42.059 0.053 0.000 0.898 244 L HN 0.218 nan 8.230 nan 0.000 0.433 245 R N -0.304 120.239 120.500 0.071 0.000 2.153 245 R HA -0.084 4.257 4.340 0.001 0.000 0.218 245 R C 0.829 177.154 176.300 0.041 0.000 1.072 245 R CA 1.297 57.432 56.100 0.059 0.000 0.990 245 R CB -0.012 30.330 30.300 0.070 0.000 0.889 245 R HN 0.438 nan 8.270 nan 0.000 0.452 246 D N -1.286 119.140 120.400 0.043 0.000 3.081 246 D HA 0.025 4.666 4.640 0.001 0.000 0.243 246 D C 1.609 177.886 176.300 -0.037 0.000 1.388 246 D CA -0.120 53.885 54.000 0.008 0.000 1.245 246 D CB 0.079 40.886 40.800 0.012 0.000 1.319 246 D HN -0.121 nan 8.370 nan 0.000 0.377 247 K N 0.810 121.197 120.400 -0.022 0.000 2.020 247 K HA -0.046 4.275 4.320 0.001 0.000 0.212 247 K C 0.584 176.901 176.600 -0.472 0.000 1.050 247 K CA 1.003 57.173 56.287 -0.195 0.000 0.929 247 K CB -0.502 32.005 32.500 0.012 0.000 0.714 247 K HN 0.187 nan 8.250 nan 0.000 0.443 248 F N 1.206 121.136 119.950 -0.034 0.000 2.550 248 F HA 0.240 4.768 4.527 0.001 0.000 0.348 248 F C -1.677 174.087 175.800 -0.059 0.000 1.219 248 F CA -2.151 55.817 58.000 -0.053 0.000 1.203 248 F CB 1.402 40.355 39.000 -0.079 0.000 1.436 248 F HN -0.037 nan 8.300 nan 0.000 0.541 249 P HA 0.028 nan 4.420 nan 0.000 0.231 249 P C 1.273 178.585 177.300 0.021 0.000 1.168 249 P CA 0.827 63.944 63.100 0.029 0.000 0.779 249 P CB 0.534 32.237 31.700 0.005 0.000 0.844 250 G N -0.480 108.336 108.800 0.027 0.000 3.126 250 G HA2 0.380 4.341 3.960 0.001 0.000 0.224 250 G HA3 0.380 4.341 3.960 0.001 0.000 0.224 250 G C 0.657 175.564 174.900 0.011 0.000 1.142 250 G CA 0.174 45.283 45.100 0.015 0.000 0.759 250 G HN 0.428 nan 8.290 nan 0.000 0.550 251 A N 0.310 123.138 122.820 0.013 0.000 2.366 251 A HA 0.503 4.824 4.320 0.001 0.000 0.249 251 A C 1.065 178.600 177.584 -0.082 0.000 1.084 251 A CA -0.264 51.750 52.037 -0.039 0.000 0.794 251 A CB 0.593 19.541 19.000 -0.086 0.000 1.034 251 A HN 0.208 nan 8.150 nan 0.000 0.491 252 N N -0.377 118.270 118.700 -0.088 0.000 2.607 252 N HA 0.056 4.796 4.740 0.001 0.000 0.207 252 N C -0.203 175.252 175.510 -0.092 0.000 1.040 252 N CA 0.523 53.532 53.050 -0.069 0.000 0.947 252 N CB -0.182 38.289 38.487 -0.026 0.000 1.293 252 N HN 0.834 nan 8.380 nan 0.000 0.446 253 D N -1.171 119.177 120.400 -0.087 0.000 2.385 253 D HA 0.315 4.956 4.640 0.001 0.000 0.254 253 D C 0.331 176.546 176.300 -0.141 0.000 1.053 253 D CA -0.510 53.472 54.000 -0.030 0.000 0.992 253 D CB 1.301 42.123 40.800 0.036 0.000 1.145 253 D HN -0.188 nan 8.370 nan 0.000 0.523 254 F N 0.336 120.286 119.950 0.000 0.000 2.202 254 F HA 0.254 4.782 4.527 0.001 0.000 0.279 254 F C 2.077 177.826 175.800 -0.086 0.000 1.077 254 F CA 0.695 58.649 58.000 -0.076 0.000 1.193 254 F CB -0.382 38.596 39.000 -0.038 0.000 1.090 254 F HN 0.476 nan 8.300 nan 0.000 0.516 255 G N -0.314 108.667 108.800 0.302 0.000 2.924 255 G HA2 0.341 4.301 3.960 0.001 0.000 0.273 255 G HA3 0.341 4.301 3.960 0.001 0.000 0.273 255 G C 0.203 175.143 174.900 0.065 0.000 0.734 255 G CA 0.749 45.975 45.100 0.210 0.000 2.065 255 G HN 0.450 nan 8.290 nan 0.000 0.580 256 S N -0.833 114.820 115.700 -0.079 0.000 1.409 256 S HA -0.034 4.437 4.470 0.001 0.000 0.128 256 S C 0.773 175.247 174.600 -0.211 0.000 0.536 256 S CA 0.348 58.474 58.200 -0.123 0.000 1.628 256 S CB -0.189 62.987 63.200 -0.041 0.000 0.870 256 S HN 0.399 nan 8.310 nan 0.000 0.292 257 E N 1.070 121.131 120.200 -0.233 0.000 2.870 257 E HA 0.325 4.676 4.350 0.001 0.000 0.185 257 E C 1.682 177.977 176.600 -0.507 0.000 1.084 257 E CA 0.677 56.892 56.400 -0.308 0.000 1.246 257 E CB 0.133 29.700 29.700 -0.221 0.000 1.382 257 E HN 0.152 nan 8.360 nan 0.000 0.492 258 V N 2.865 122.479 119.914 -0.499 0.000 2.219 258 V HA -0.289 3.832 4.120 0.001 0.000 0.248 258 V C 2.379 178.192 176.094 -0.469 0.000 1.053 258 V CA 1.534 63.483 62.300 -0.585 0.000 1.009 258 V CB -0.566 30.963 31.823 -0.490 0.000 0.636 258 V HN 0.301 nan 8.190 nan 0.000 0.445 259 I N 0.187 120.586 120.570 -0.285 0.000 2.118 259 I HA -0.170 4.001 4.170 0.001 0.000 0.241 259 I C 0.254 176.237 176.117 -0.223 0.000 1.070 259 I CA 2.153 63.347 61.300 -0.177 0.000 1.327 259 I CB -2.843 35.114 38.000 -0.073 0.000 1.034 259 I HN 0.342 nan 8.210 nan 0.000 0.405 260 P HA -0.083 nan 4.420 nan 0.000 0.217 260 P C 1.738 178.839 177.300 -0.332 0.000 1.150 260 P CA 1.684 64.286 63.100 -0.829 0.000 0.832 260 P CB -0.203 30.891 31.700 -1.010 0.000 0.787 261 G N 0.030 108.548 108.800 -0.471 0.000 2.408 261 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 261 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 261 G C 1.597 176.418 174.900 -0.131 0.000 1.150 261 G CA 0.778 45.594 45.100 -0.473 0.000 0.776 261 G HN 0.299 nan 8.290 nan 0.000 0.542 262 A N 0.118 122.819 122.820 -0.199 0.000 2.067 262 A HA 0.073 4.394 4.320 0.001 0.000 0.219 262 A C 2.454 180.097 177.584 0.098 0.000 1.158 262 A CA 2.186 54.245 52.037 0.037 0.000 0.661 262 A CB -0.572 18.433 19.000 0.008 0.000 0.801 262 A HN 0.281 nan 8.150 nan 0.000 0.452 263 T N 0.069 114.685 114.554 0.104 0.000 2.770 263 T HA -0.082 4.269 4.350 0.001 0.000 0.263 263 T C 2.213 177.001 174.700 0.147 0.000 1.039 263 T CA 1.636 63.838 62.100 0.170 0.000 1.142 263 T CB -0.254 68.814 68.868 0.333 0.000 0.868 263 T HN 0.541 nan 8.240 nan 0.000 0.435 264 S N 1.646 117.434 115.700 0.145 0.000 2.419 264 S HA -0.010 4.461 4.470 0.001 0.000 0.233 264 S C 1.554 176.232 174.600 0.131 0.000 1.016 264 S CA 0.713 58.996 58.200 0.138 0.000 0.974 264 S CB -0.306 62.985 63.200 0.152 0.000 0.786 264 S HN 0.194 nan 8.310 nan 0.000 0.492 265 L N 0.897 122.213 121.223 0.155 0.000 2.599 265 L HA 0.283 4.624 4.340 0.001 0.000 0.230 265 L C 1.671 178.598 176.870 0.094 0.000 1.141 265 L CA 0.583 55.500 54.840 0.127 0.000 0.877 265 L CB -1.262 40.896 42.059 0.166 0.000 1.009 265 L HN 0.432 nan 8.230 nan 0.000 0.447 266 G N -0.873 107.983 108.800 0.092 0.000 2.160 266 G HA2 -0.335 3.625 3.960 0.001 0.000 0.251 266 G HA3 -0.335 3.625 3.960 0.001 0.000 0.251 266 G C 0.523 175.462 174.900 0.066 0.000 1.008 266 G CA 0.313 45.456 45.100 0.072 0.000 0.724 266 G HN 0.288 nan 8.290 nan 0.000 0.514 267 M N -0.558 119.089 119.600 0.078 0.000 2.202 267 M HA 0.321 4.802 4.480 0.001 0.000 0.316 267 M C 1.202 177.537 176.300 0.059 0.000 1.138 267 M CA -0.557 54.784 55.300 0.068 0.000 1.151 267 M CB 0.447 33.096 32.600 0.081 0.000 1.422 267 M HN -0.009 nan 8.290 nan 0.000 0.471 268 R N 2.245 122.771 120.500 0.042 0.000 2.609 268 R HA 0.203 4.543 4.340 0.001 0.000 0.271 268 R C -1.749 174.578 176.300 0.044 0.000 1.403 268 R CA -0.047 56.070 56.100 0.028 0.000 1.138 268 R CB -1.119 29.179 30.300 -0.004 0.000 1.142 268 R HN 0.409 nan 8.270 nan 0.000 0.559 269 V N 4.756 124.709 119.914 0.065 0.000 2.348 269 V HA 0.154 4.274 4.120 0.001 0.000 0.270 269 V C 0.381 176.524 176.094 0.081 0.000 1.037 269 V CA -0.559 61.797 62.300 0.093 0.000 0.872 269 V CB 1.323 33.220 31.823 0.123 0.000 1.002 269 V HN 0.501 nan 8.190 nan 0.000 0.464 270 Q N 3.746 123.608 119.800 0.104 0.000 2.226 270 Q HA 0.776 5.116 4.340 0.001 0.000 0.256 270 Q C -0.349 175.752 176.000 0.168 0.000 0.962 270 Q CA -0.195 55.673 55.803 0.109 0.000 0.887 270 Q CB 1.923 30.719 28.738 0.097 0.000 1.282 270 Q HN 0.868 nan 8.270 nan 0.000 0.449 271 A N 2.650 125.555 122.820 0.142 0.000 2.320 271 A HA 0.665 4.985 4.320 0.001 0.000 0.334 271 A C -1.848 175.876 177.584 0.234 0.000 1.147 271 A CA -0.412 51.719 52.037 0.157 0.000 0.820 271 A CB 0.757 19.788 19.000 0.051 0.000 1.218 271 A HN 0.723 nan 8.150 nan 0.000 0.482 272 Y N 1.157 121.508 120.300 0.085 0.000 2.386 272 Y HA 0.548 5.099 4.550 0.001 0.000 0.334 272 Y C -1.216 174.641 175.900 -0.072 0.000 1.002 272 Y CA -0.759 57.379 58.100 0.062 0.000 1.068 272 Y CB 1.633 40.218 38.460 0.208 0.000 1.203 272 Y HN 0.741 nan 8.280 nan 0.000 0.443 273 L N 7.725 128.615 121.223 -0.556 0.000 2.264 273 L HA 0.410 4.750 4.340 0.001 0.000 0.289 273 L C -1.459 175.128 176.870 -0.472 0.000 1.044 273 L CA -0.768 53.818 54.840 -0.424 0.000 0.807 273 L CB 0.528 42.396 42.059 -0.318 0.000 1.192 273 L HN 0.824 nan 8.230 nan 0.000 0.425 274 Y N 4.517 124.576 120.300 -0.401 0.000 2.404 274 Y HA 0.236 4.787 4.550 0.001 0.000 0.344 274 Y C -0.362 175.393 175.900 -0.240 0.000 0.970 274 Y CA -0.469 57.455 58.100 -0.292 0.000 1.180 274 Y CB 0.986 39.280 38.460 -0.277 0.000 1.138 274 Y HN 0.648 nan 8.280 nan 0.000 0.510 275 D N 4.872 124.859 120.400 -0.689 0.000 2.772 275 D HA 0.391 5.032 4.640 0.001 0.000 0.273 275 D C -0.137 175.739 176.300 -0.707 0.000 1.233 275 D CA 0.027 53.683 54.000 -0.574 0.000 0.984 275 D CB -0.128 40.472 40.800 -0.334 0.000 1.000 275 D HN 0.757 nan 8.370 nan 0.000 0.514 276 G N 0.229 108.326 108.800 -1.172 0.000 3.022 276 G HA2 0.292 4.253 3.960 0.001 0.000 0.284 276 G HA3 0.292 4.253 3.960 0.001 0.000 0.284 276 G C -1.515 173.345 174.900 -0.067 0.000 1.375 276 G CA -0.905 43.806 45.100 -0.648 0.000 0.902 276 G HN 0.181 nan 8.290 nan 0.000 0.538 277 Y N 0.637 121.039 120.300 0.170 0.000 2.511 277 Y HA 0.450 5.001 4.550 0.001 0.000 0.332 277 Y C -0.484 175.726 175.900 0.517 0.000 1.177 277 Y CA -0.500 57.771 58.100 0.285 0.000 1.422 277 Y CB 0.703 39.328 38.460 0.275 0.000 1.271 277 Y HN 0.463 nan 8.280 nan 0.000 0.550 278 W N 9.317 130.299 121.300 -0.530 0.000 2.822 278 W HA 0.316 4.977 4.660 0.001 0.000 0.317 278 W C -2.025 174.212 176.519 -0.472 0.000 1.033 278 W CA -0.646 56.495 57.345 -0.339 0.000 1.252 278 W CB 0.991 30.366 29.460 -0.141 0.000 1.186 278 W HN 0.690 nan 8.180 nan 0.000 0.383 279 E N 4.176 123.989 120.200 -0.645 0.000 2.145 279 E HA 0.082 4.433 4.350 0.001 0.000 0.270 279 E C -0.463 175.894 176.600 -0.404 0.000 0.906 279 E CA -0.340 55.805 56.400 -0.425 0.000 0.761 279 E CB 1.534 31.092 29.700 -0.237 0.000 1.116 279 E HN 0.365 nan 8.360 nan 0.000 0.408 280 D N 4.225 124.475 120.400 -0.250 0.000 2.341 280 D HA 0.098 4.739 4.640 0.001 0.000 0.245 280 D C 0.233 176.440 176.300 -0.155 0.000 1.106 280 D CA -0.096 53.806 54.000 -0.164 0.000 0.905 280 D CB 0.773 41.601 40.800 0.046 0.000 1.202 280 D HN 0.591 nan 8.370 nan 0.000 0.426 281 I N 0.422 120.867 120.570 -0.208 0.000 2.944 281 I HA 0.376 4.547 4.170 0.001 0.000 0.330 281 I C 0.703 176.827 176.117 0.011 0.000 1.482 281 I CA -0.818 60.452 61.300 -0.049 0.000 0.880 281 I CB 0.724 38.699 38.000 -0.042 0.000 1.728 281 I HN 0.325 nan 8.210 nan 0.000 0.561 282 G N 1.437 110.201 108.800 -0.058 0.000 2.985 282 G HA2 0.205 4.166 3.960 0.001 0.000 0.209 282 G HA3 0.205 4.166 3.960 0.001 0.000 0.209 282 G C 0.533 175.436 174.900 0.004 0.000 1.165 282 G CA 0.866 45.941 45.100 -0.041 0.000 0.776 282 G HN 0.549 nan 8.290 nan 0.000 0.541 283 T N -2.873 111.708 114.554 0.046 0.000 2.906 283 T HA 0.481 4.832 4.350 0.001 0.000 0.295 283 T C 1.192 175.953 174.700 0.102 0.000 1.061 283 T CA -0.803 61.330 62.100 0.054 0.000 1.000 283 T CB 1.787 70.685 68.868 0.050 0.000 1.103 283 T HN -0.223 nan 8.240 nan 0.000 0.486 284 I N 1.006 121.619 120.570 0.071 0.000 2.145 284 I HA -0.173 3.998 4.170 0.001 0.000 0.244 284 I C 2.464 178.699 176.117 0.196 0.000 1.075 284 I CA 1.843 63.198 61.300 0.092 0.000 1.332 284 I CB -0.980 37.058 38.000 0.063 0.000 1.033 284 I HN 0.939 nan 8.210 nan 0.000 0.410 285 E N 0.485 120.780 120.200 0.158 0.000 2.047 285 E HA -0.179 4.172 4.350 0.001 0.000 0.191 285 E C 2.313 179.059 176.600 0.243 0.000 0.987 285 E CA 1.261 57.780 56.400 0.198 0.000 0.799 285 E CB 0.067 29.844 29.700 0.129 0.000 0.752 285 E HN 0.432 nan 8.360 nan 0.000 0.449 286 A N 0.860 123.785 122.820 0.176 0.000 1.883 286 A HA -0.223 4.098 4.320 0.001 0.000 0.217 286 A C 2.039 179.717 177.584 0.157 0.000 1.186 286 A CA 1.568 53.686 52.037 0.136 0.000 0.624 286 A CB -1.024 18.027 19.000 0.086 0.000 0.822 286 A HN 0.508 nan 8.150 nan 0.000 0.444 287 F N -1.093 118.888 119.950 0.051 0.000 2.102 287 F HA -0.203 4.325 4.527 0.001 0.000 0.298 287 F C 2.192 178.036 175.800 0.073 0.000 1.105 287 F CA 2.168 60.193 58.000 0.041 0.000 1.239 287 F CB -0.462 38.560 39.000 0.037 0.000 0.991 287 F HN 0.386 nan 8.300 nan 0.000 0.474 288 Y N 1.821 122.327 120.300 0.344 0.000 2.053 288 Y HA -0.345 4.206 4.550 0.001 0.000 0.277 288 Y C 2.367 178.304 175.900 0.061 0.000 1.159 288 Y CA 2.420 60.645 58.100 0.208 0.000 1.125 288 Y CB -1.086 37.466 38.460 0.152 0.000 0.969 288 Y HN 0.091 nan 8.280 nan 0.000 0.492 289 N N 0.470 119.170 118.700 0.000 0.000 2.166 289 N HA -0.171 4.570 4.740 0.001 0.000 0.186 289 N C 1.992 177.432 175.510 -0.117 0.000 1.019 289 N CA 1.313 54.298 53.050 -0.108 0.000 0.856 289 N CB -0.646 37.890 38.487 0.082 0.000 0.993 289 N HN 0.549 nan 8.380 nan 0.000 0.426 290 A N 1.554 124.318 122.820 -0.094 0.000 1.883 290 A HA -0.168 4.152 4.320 0.001 0.000 0.217 290 A C 2.116 179.607 177.584 -0.154 0.000 1.186 290 A CA 1.719 53.691 52.037 -0.109 0.000 0.624 290 A CB -0.752 18.144 19.000 -0.174 0.000 0.822 290 A HN 0.288 nan 8.150 nan 0.000 0.444 291 N N -0.208 118.325 118.700 -0.278 0.000 2.188 291 N HA -0.044 4.697 4.740 0.001 0.000 0.184 291 N C 1.252 176.634 175.510 -0.212 0.000 1.018 291 N CA 0.917 53.816 53.050 -0.252 0.000 0.858 291 N CB -0.138 38.167 38.487 -0.302 0.000 0.989 291 N HN 0.286 nan 8.380 nan 0.000 0.426 292 L N 0.158 121.194 121.223 -0.310 0.000 2.610 292 L HA 0.125 4.465 4.340 0.001 0.000 0.232 292 L C 2.023 178.822 176.870 -0.120 0.000 1.149 292 L CA 0.718 55.366 54.840 -0.319 0.000 0.872 292 L CB -1.567 40.165 42.059 -0.545 0.000 0.992 292 L HN 0.218 nan 8.230 nan 0.000 0.447 293 G N 1.196 109.954 108.800 -0.069 0.000 2.432 293 G HA2 -0.228 3.733 3.960 0.001 0.000 0.219 293 G HA3 -0.228 3.733 3.960 0.001 0.000 0.219 293 G C 1.467 176.389 174.900 0.036 0.000 1.135 293 G CA 0.582 45.690 45.100 0.013 0.000 0.767 293 G HN 0.573 nan 8.290 nan 0.000 0.550 294 I N 0.130 120.725 120.570 0.043 0.000 3.334 294 I HA 0.116 4.286 4.170 0.001 0.000 0.282 294 I C 1.731 177.866 176.117 0.029 0.000 1.313 294 I CA 1.318 62.653 61.300 0.058 0.000 1.396 294 I CB -0.322 37.736 38.000 0.097 0.000 1.054 294 I HN 0.099 nan 8.210 nan 0.000 0.495 295 T N -1.879 112.694 114.554 0.032 0.000 3.186 295 T HA 0.208 4.559 4.350 0.001 0.000 0.257 295 T C 0.520 175.254 174.700 0.057 0.000 1.029 295 T CA -0.528 61.603 62.100 0.051 0.000 0.916 295 T CB -0.167 68.757 68.868 0.094 0.000 1.041 295 T HN 0.368 nan 8.240 nan 0.000 0.562 296 K N 1.780 122.203 120.400 0.038 0.000 2.270 296 K HA 0.266 4.587 4.320 0.001 0.000 0.276 296 K C -0.348 176.250 176.600 -0.004 0.000 1.023 296 K CA -0.500 55.798 56.287 0.019 0.000 0.955 296 K CB 0.450 32.962 32.500 0.021 0.000 0.975 296 K HN -0.059 nan 8.250 nan 0.000 0.471 297 K N 4.057 124.448 120.400 -0.015 0.000 2.182 297 K HA 0.242 4.563 4.320 0.001 0.000 0.262 297 K C -1.733 174.860 176.600 -0.013 0.000 0.957 297 K CA -1.845 54.431 56.287 -0.018 0.000 0.842 297 K CB 1.734 34.217 32.500 -0.028 0.000 1.099 297 K HN 0.577 nan 8.250 nan 0.000 0.438 298 P HA 0.087 nan 4.420 nan 0.000 0.252 298 P C -0.196 177.094 177.300 -0.016 0.000 1.218 298 P CA 0.135 63.227 63.100 -0.014 0.000 0.807 298 P CB 0.683 32.376 31.700 -0.012 0.000 1.072 299 V N 3.062 122.964 119.914 -0.019 0.000 2.483 299 V HA 0.351 4.472 4.120 0.001 0.000 0.297 299 V C -2.618 173.454 176.094 -0.037 0.000 1.027 299 V CA -2.242 60.041 62.300 -0.029 0.000 0.855 299 V CB 2.112 33.913 31.823 -0.036 0.000 0.995 299 V HN -0.037 nan 8.190 nan 0.000 0.424 300 P HA 0.216 nan 4.420 nan 0.000 0.276 300 P C -0.063 177.161 177.300 -0.125 0.000 1.243 300 P CA -0.074 62.994 63.100 -0.053 0.000 0.768 300 P CB 1.284 32.970 31.700 -0.023 0.000 0.856 301 D N 1.730 122.031 120.400 -0.166 0.000 2.190 301 D HA -0.150 4.491 4.640 0.001 0.000 0.200 301 D C 0.392 176.372 176.300 -0.533 0.000 0.992 301 D CA 1.597 55.412 54.000 -0.310 0.000 0.854 301 D CB -0.197 40.424 40.800 -0.297 0.000 0.936 301 D HN 0.390 nan 8.370 nan 0.000 0.462 302 F N 0.135 119.663 119.950 -0.704 0.000 2.495 302 F HA 0.391 4.918 4.527 0.001 0.000 0.327 302 F C -0.435 175.191 175.800 -0.290 0.000 1.103 302 F CA -0.923 56.724 58.000 -0.589 0.000 0.949 302 F CB 1.955 40.579 39.000 -0.626 0.000 1.142 302 F HN -0.388 nan 8.300 nan 0.000 0.457 303 S N 5.107 120.205 115.700 -1.004 0.000 2.502 303 S HA 0.407 4.877 4.470 0.001 0.000 0.304 303 S C 0.456 174.544 174.600 -0.854 0.000 1.097 303 S CA -0.495 57.363 58.200 -0.570 0.000 1.045 303 S CB 0.597 63.595 63.200 -0.336 0.000 1.019 303 S HN 0.626 nan 8.310 nan 0.000 0.481 304 F N 2.830 122.535 119.950 -0.408 0.000 2.146 304 F HA 0.131 4.659 4.527 0.001 0.000 0.298 304 F C 0.935 176.571 175.800 -0.273 0.000 1.096 304 F CA 0.833 58.620 58.000 -0.353 0.000 1.275 304 F CB -0.171 38.600 39.000 -0.381 0.000 1.008 304 F HN 0.682 nan 8.300 nan 0.000 0.480 305 Y N 1.148 121.409 120.300 -0.065 0.000 2.299 305 Y HA 0.379 4.930 4.550 0.001 0.000 0.326 305 Y C -0.559 175.236 175.900 -0.174 0.000 1.164 305 Y CA -1.054 56.995 58.100 -0.085 0.000 1.234 305 Y CB 0.553 39.004 38.460 -0.015 0.000 1.219 305 Y HN -0.076 nan 8.280 nan 0.000 0.497 306 D N 3.867 123.613 120.400 -1.090 0.000 2.947 306 D HA 0.206 4.847 4.640 0.001 0.000 0.224 306 D C 0.368 176.060 176.300 -1.014 0.000 1.230 306 D CA -0.634 52.856 54.000 -0.851 0.000 0.871 306 D CB 1.725 42.218 40.800 -0.511 0.000 1.671 306 D HN 0.663 nan 8.370 nan 0.000 0.507 307 R N 1.575 121.678 120.500 -0.662 0.000 2.105 307 R HA -0.124 4.217 4.340 0.001 0.000 0.239 307 R C 1.577 177.735 176.300 -0.236 0.000 1.135 307 R CA 2.596 58.480 56.100 -0.359 0.000 0.967 307 R CB 0.132 30.348 30.300 -0.139 0.000 0.861 307 R HN 0.434 nan 8.270 nan 0.000 0.442 308 S N -1.478 114.084 115.700 -0.229 0.000 2.517 308 S HA 0.249 4.720 4.470 0.001 0.000 0.228 308 S C 0.938 175.442 174.600 -0.159 0.000 1.060 308 S CA 0.025 58.137 58.200 -0.146 0.000 0.937 308 S CB 0.404 63.538 63.200 -0.110 0.000 0.840 308 S HN 0.218 nan 8.310 nan 0.000 0.546 309 A N 3.859 126.546 122.820 -0.221 0.000 3.158 309 A HA 0.612 4.933 4.320 0.001 0.000 0.319 309 A C -2.644 174.731 177.584 -0.348 0.000 1.204 309 A CA -1.721 50.179 52.037 -0.228 0.000 0.992 309 A CB 0.142 19.029 19.000 -0.189 0.000 1.110 309 A HN 0.500 nan 8.150 nan 0.000 0.519 310 P HA 0.309 nan 4.420 nan 0.000 0.276 310 P C -0.414 176.523 177.300 -0.605 0.000 1.244 310 P CA -0.225 62.579 63.100 -0.494 0.000 0.801 310 P CB 1.253 32.699 31.700 -0.423 0.000 1.006 311 I N 2.062 122.416 120.570 -0.359 0.000 2.342 311 I HA 0.216 4.387 4.170 0.001 0.000 0.291 311 I C 0.541 176.641 176.117 -0.028 0.000 1.010 311 I CA -0.512 60.657 61.300 -0.218 0.000 1.308 311 I CB -0.499 37.422 38.000 -0.132 0.000 1.400 311 I HN 0.339 nan 8.210 nan 0.000 0.488 312 Y N 4.231 124.720 120.300 0.315 0.000 2.432 312 Y HA 0.629 5.180 4.550 0.001 0.000 0.322 312 Y C 0.952 177.068 175.900 0.360 0.000 1.246 312 Y CA -0.494 57.808 58.100 0.337 0.000 1.268 312 Y CB 1.134 39.791 38.460 0.330 0.000 1.276 312 Y HN 0.552 nan 8.280 nan 0.000 0.499 313 T N -0.764 113.977 114.554 0.311 0.000 2.671 313 T HA 0.161 4.512 4.350 0.001 0.000 0.300 313 T C -1.619 172.979 174.700 -0.169 0.000 1.238 313 T CA -0.908 61.259 62.100 0.112 0.000 1.020 313 T CB 1.387 70.340 68.868 0.142 0.000 1.503 313 T HN 0.662 nan 8.240 nan 0.000 0.497 314 Q N 1.600 121.261 119.800 -0.232 0.000 2.289 314 Q HA 0.269 4.610 4.340 0.001 0.000 0.273 314 Q C -2.343 173.516 176.000 -0.235 0.000 1.029 314 Q CA -1.222 54.404 55.803 -0.294 0.000 0.896 314 Q CB 0.607 29.230 28.738 -0.191 0.000 1.182 314 Q HN 0.208 nan 8.270 nan 0.000 0.385 315 P HA 0.072 nan 4.420 nan 0.000 0.276 315 P C -0.748 176.215 177.300 -0.562 0.000 1.243 315 P CA 0.143 62.981 63.100 -0.436 0.000 0.768 315 P CB 0.859 32.288 31.700 -0.452 0.000 0.856 316 R N 2.183 122.360 120.500 -0.540 0.000 2.369 316 R HA 0.174 4.514 4.340 0.001 0.000 0.210 316 R C 0.045 176.210 176.300 -0.225 0.000 0.881 316 R CA -0.139 55.761 56.100 -0.332 0.000 1.031 316 R CB 0.020 30.241 30.300 -0.132 0.000 1.184 316 R HN 0.497 nan 8.270 nan 0.000 0.581 317 Y N 1.091 121.395 120.300 0.007 0.000 3.689 317 Y HA -0.236 4.315 4.550 0.001 0.000 0.221 317 Y C -0.035 175.875 175.900 0.017 0.000 1.247 317 Y CA -0.441 57.663 58.100 0.008 0.000 1.671 317 Y CB -2.186 36.277 38.460 0.005 0.000 1.521 317 Y HN 0.067 nan 8.280 nan 0.000 0.632 318 L N 2.358 123.646 121.223 0.109 0.000 2.453 318 L HA 0.325 4.666 4.340 0.001 0.000 0.261 318 L C -1.005 175.914 176.870 0.083 0.000 1.179 318 L CA -1.916 52.992 54.840 0.113 0.000 0.813 318 L CB 0.170 42.298 42.059 0.115 0.000 1.110 318 L HN -0.058 nan 8.230 nan 0.000 0.466 319 P HA 0.246 nan 4.420 nan 0.000 0.286 319 P C -2.701 174.620 177.300 0.035 0.000 1.293 319 P CA -1.203 61.916 63.100 0.032 0.000 0.770 319 P CB -0.412 31.285 31.700 -0.005 0.000 1.206 320 P HA 0.118 nan 4.420 nan 0.000 0.282 320 P C -0.260 177.052 177.300 0.021 0.000 1.249 320 P CA -0.161 62.948 63.100 0.014 0.000 0.806 320 P CB 0.487 32.191 31.700 0.006 0.000 0.984 321 S N 1.993 117.704 115.700 0.017 0.000 2.558 321 S HA 0.034 4.504 4.470 0.001 0.000 0.291 321 S C 0.431 175.043 174.600 0.019 0.000 1.306 321 S CA 0.116 58.330 58.200 0.022 0.000 1.056 321 S CB -0.085 63.119 63.200 0.007 0.000 0.836 321 S HN 0.311 nan 8.310 nan 0.000 0.504 322 K N 1.929 122.344 120.400 0.026 0.000 2.123 322 K HA 0.548 4.869 4.320 0.001 0.000 0.259 322 K C -0.665 175.945 176.600 0.017 0.000 0.960 322 K CA -0.295 56.003 56.287 0.019 0.000 0.872 322 K CB 1.302 33.816 32.500 0.023 0.000 1.079 322 K HN 0.478 nan 8.250 nan 0.000 0.440 323 M N 3.909 123.516 119.600 0.012 0.000 2.098 323 M HA 0.085 4.566 4.480 0.001 0.000 0.265 323 M C 0.014 176.320 176.300 0.011 0.000 0.940 323 M CA -0.378 54.929 55.300 0.012 0.000 1.007 323 M CB 1.462 34.067 32.600 0.009 0.000 1.823 323 M HN 0.581 nan 8.290 nan 0.000 0.453 324 L N 2.454 123.684 121.223 0.013 0.000 1.994 324 L HA 0.065 4.405 4.340 0.001 0.000 0.208 324 L C 0.519 177.396 176.870 0.011 0.000 1.071 324 L CA 2.319 57.166 54.840 0.011 0.000 0.745 324 L CB 0.165 42.232 42.059 0.012 0.000 0.892 324 L HN 0.745 nan 8.230 nan 0.000 0.431 325 D N -0.653 119.754 120.400 0.012 0.000 3.449 325 D HA 0.305 4.946 4.640 0.001 0.000 0.262 325 D C -0.962 175.347 176.300 0.015 0.000 1.343 325 D CA 0.354 54.361 54.000 0.012 0.000 0.787 325 D CB 0.038 40.844 40.800 0.011 0.000 1.412 325 D HN 0.338 nan 8.370 nan 0.000 0.652 326 A N 0.908 123.738 122.820 0.016 0.000 2.303 326 A HA 0.651 4.972 4.320 0.001 0.000 0.317 326 A C -0.410 177.188 177.584 0.023 0.000 1.149 326 A CA -0.509 51.541 52.037 0.021 0.000 0.822 326 A CB 0.878 19.890 19.000 0.019 0.000 1.131 326 A HN 0.214 nan 8.150 nan 0.000 0.493 327 D N 2.267 122.685 120.400 0.031 0.000 2.432 327 D HA 0.366 5.007 4.640 0.001 0.000 0.265 327 D C -0.097 176.235 176.300 0.052 0.000 1.160 327 D CA -0.012 54.011 54.000 0.037 0.000 0.911 327 D CB 1.295 42.117 40.800 0.037 0.000 1.052 327 D HN 0.422 nan 8.370 nan 0.000 0.508 328 V N 0.039 119.979 119.914 0.043 0.000 2.743 328 V HA 0.911 5.032 4.120 0.001 0.000 0.301 328 V C 0.159 176.285 176.094 0.053 0.000 1.057 328 V CA -0.397 61.932 62.300 0.047 0.000 1.006 328 V CB 1.658 33.495 31.823 0.023 0.000 1.024 328 V HN 0.491 nan 8.190 nan 0.000 0.473 329 T N -0.897 113.690 114.554 0.054 0.000 3.172 329 T HA 0.461 4.811 4.350 0.001 0.000 0.320 329 T C -0.408 174.254 174.700 -0.063 0.000 1.085 329 T CA 0.223 62.348 62.100 0.041 0.000 1.052 329 T CB 0.931 69.894 68.868 0.158 0.000 1.107 329 T HN 1.462 nan 8.240 nan 0.000 0.458 330 D N 1.151 121.518 120.400 -0.055 0.000 2.689 330 D HA -0.156 4.485 4.640 0.001 0.000 0.237 330 D C -0.343 175.935 176.300 -0.037 0.000 1.148 330 D CA 1.495 55.453 54.000 -0.070 0.000 0.656 330 D CB -1.127 39.581 40.800 -0.154 0.000 1.050 330 D HN 0.737 nan 8.370 nan 0.000 0.426 331 S N -1.442 114.241 115.700 -0.028 0.000 2.627 331 S HA 0.781 5.251 4.470 0.001 0.000 0.283 331 S C -0.549 174.036 174.600 -0.025 0.000 1.127 331 S CA -0.342 57.842 58.200 -0.027 0.000 0.863 331 S CB 2.379 65.561 63.200 -0.031 0.000 1.121 331 S HN 0.702 nan 8.310 nan 0.000 0.479 332 V N -0.312 119.581 119.914 -0.035 0.000 2.628 332 V HA 0.776 4.897 4.120 0.001 0.000 0.306 332 V C -1.112 174.956 176.094 -0.043 0.000 1.045 332 V CA -0.674 61.604 62.300 -0.036 0.000 0.905 332 V CB 1.179 32.980 31.823 -0.038 0.000 0.997 332 V HN 0.822 nan 8.190 nan 0.000 0.436 333 I N 3.954 124.500 120.570 -0.041 0.000 2.406 333 I HA 0.683 4.854 4.170 0.001 0.000 0.290 333 I C 1.031 177.115 176.117 -0.056 0.000 0.999 333 I CA -0.377 60.897 61.300 -0.044 0.000 1.124 333 I CB 1.811 39.793 38.000 -0.030 0.000 1.289 333 I HN 0.937 nan 8.210 nan 0.000 0.441 334 G N 4.274 113.032 108.800 -0.069 0.000 2.621 334 G HA2 0.313 4.274 3.960 0.001 0.000 0.271 334 G HA3 0.313 4.274 3.960 0.001 0.000 0.271 334 G C -0.344 174.514 174.900 -0.071 0.000 1.236 334 G CA -0.515 44.530 45.100 -0.091 0.000 0.958 334 G HN 0.725 nan 8.290 nan 0.000 0.512 335 E N -0.960 119.191 120.200 -0.082 0.000 2.366 335 E HA 0.418 4.769 4.350 0.001 0.000 0.266 335 E C 0.659 177.257 176.600 -0.004 0.000 1.051 335 E CA -0.159 56.214 56.400 -0.045 0.000 0.884 335 E CB 0.711 30.375 29.700 -0.059 0.000 1.006 335 E HN 1.174 nan 8.360 nan 0.000 0.417 336 G N 1.814 110.642 108.800 0.047 0.000 2.333 336 G HA2 -0.277 3.683 3.960 0.001 0.000 0.296 336 G HA3 -0.277 3.683 3.960 0.001 0.000 0.296 336 G C -0.123 174.868 174.900 0.153 0.000 1.059 336 G CA -0.011 45.178 45.100 0.148 0.000 1.050 336 G HN 0.570 nan 8.290 nan 0.000 0.508 337 C N -0.690 118.655 119.300 0.076 0.000 2.358 337 C HA 0.742 5.202 4.460 0.001 0.000 0.354 337 C C 0.756 175.795 174.990 0.082 0.000 1.183 337 C CA -0.669 58.378 59.018 0.049 0.000 2.150 337 C CB 1.804 29.545 27.740 0.002 0.000 2.361 337 C HN 0.550 nan 8.230 nan 0.000 0.535 338 V N 3.607 123.566 119.914 0.074 0.000 2.357 338 V HA 0.418 4.538 4.120 0.001 0.000 0.281 338 V C -0.434 175.683 176.094 0.037 0.000 1.015 338 V CA 0.010 62.354 62.300 0.073 0.000 0.827 338 V CB 0.736 32.627 31.823 0.113 0.000 1.018 338 V HN 0.689 nan 8.190 nan 0.000 0.432 339 I N 5.569 126.155 120.570 0.027 0.000 2.389 339 I HA 0.488 4.659 4.170 0.001 0.000 0.288 339 I C 0.092 176.219 176.117 0.018 0.000 0.999 339 I CA -0.704 60.606 61.300 0.017 0.000 1.129 339 I CB 1.786 39.793 38.000 0.012 0.000 1.288 339 I HN 0.408 nan 8.210 nan 0.000 0.444 340 K N 4.532 124.942 120.400 0.017 0.000 2.179 340 K HA 0.259 4.579 4.320 0.001 0.000 0.238 340 K C -0.101 176.508 176.600 0.016 0.000 1.033 340 K CA -0.673 55.624 56.287 0.016 0.000 0.926 340 K CB 0.316 32.826 32.500 0.016 0.000 1.151 340 K HN 0.594 nan 8.250 nan 0.000 0.492 341 N N 0.942 119.652 118.700 0.015 0.000 2.414 341 N HA -0.027 4.713 4.740 0.001 0.000 0.268 341 N C 0.236 175.757 175.510 0.019 0.000 1.286 341 N CA -0.040 53.020 53.050 0.016 0.000 0.896 341 N CB -0.541 37.954 38.487 0.013 0.000 1.093 341 N HN 0.622 nan 8.380 nan 0.000 0.480 342 C N 0.144 119.457 119.300 0.023 0.000 3.272 342 C HA 0.656 5.117 4.460 0.001 0.000 0.363 342 C C -1.125 173.887 174.990 0.037 0.000 1.514 342 C CA -1.225 57.811 59.018 0.029 0.000 1.185 342 C CB 0.940 28.698 27.740 0.029 0.000 1.716 342 C HN 0.838 nan 8.230 nan 0.000 0.440 343 K N 0.995 121.425 120.400 0.049 0.000 2.535 343 K HA 0.754 5.074 4.320 0.001 0.000 0.253 343 K C -1.604 175.044 176.600 0.081 0.000 0.953 343 K CA -0.437 55.888 56.287 0.064 0.000 0.863 343 K CB 0.780 33.320 32.500 0.066 0.000 1.111 343 K HN 0.714 nan 8.250 nan 0.000 0.431 344 I N 3.776 124.395 120.570 0.081 0.000 2.362 344 I HA 0.272 4.443 4.170 0.001 0.000 0.289 344 I C -0.629 175.568 176.117 0.134 0.000 0.994 344 I CA -0.950 60.400 61.300 0.083 0.000 1.158 344 I CB 1.358 39.383 38.000 0.041 0.000 1.315 344 I HN 0.641 nan 8.210 nan 0.000 0.451 345 H N 4.986 124.085 119.070 0.049 0.000 2.600 345 H HA 0.270 4.826 4.556 0.001 0.000 0.357 345 H C 0.186 175.588 175.328 0.124 0.000 1.106 345 H CA -0.433 55.662 56.048 0.079 0.000 1.193 345 H CB 0.924 30.735 29.762 0.081 0.000 1.594 345 H HN 0.653 nan 8.280 nan 0.000 0.526 346 H N 2.857 121.580 119.070 -0.579 0.000 2.445 346 H HA -0.172 4.385 4.556 0.001 0.000 0.322 346 H C -0.977 174.267 175.328 -0.139 0.000 1.053 346 H CA 0.896 56.724 56.048 -0.366 0.000 1.109 346 H CB -0.728 28.817 29.762 -0.361 0.000 1.546 346 H HN 0.520 nan 8.280 nan 0.000 0.397 347 S N -0.353 115.275 115.700 -0.120 0.000 2.697 347 S HA 0.571 5.041 4.470 0.001 0.000 0.289 347 S C -0.402 174.134 174.600 -0.108 0.000 1.149 347 S CA -0.505 57.611 58.200 -0.140 0.000 0.850 347 S CB 2.879 66.041 63.200 -0.063 0.000 1.151 347 S HN 0.173 nan 8.310 nan 0.000 0.491 348 V N 2.221 122.073 119.914 -0.103 0.000 2.326 348 V HA 0.365 4.486 4.120 0.001 0.000 0.281 348 V C -0.686 175.370 176.094 -0.063 0.000 1.015 348 V CA -0.641 61.608 62.300 -0.086 0.000 0.823 348 V CB 1.170 32.932 31.823 -0.102 0.000 1.009 348 V HN 0.655 nan 8.190 nan 0.000 0.436 349 V N 4.887 124.766 119.914 -0.057 0.000 2.389 349 V HA 0.463 4.584 4.120 0.001 0.000 0.264 349 V C 1.277 177.330 176.094 -0.068 0.000 1.049 349 V CA -0.038 62.230 62.300 -0.053 0.000 0.932 349 V CB 0.863 32.660 31.823 -0.043 0.000 1.011 349 V HN 0.901 nan 8.190 nan 0.000 0.475 350 G N 4.433 113.190 108.800 -0.071 0.000 2.716 350 G HA2 0.346 4.307 3.960 0.001 0.000 0.251 350 G HA3 0.346 4.307 3.960 0.001 0.000 0.251 350 G C 0.088 174.925 174.900 -0.106 0.000 1.224 350 G CA -0.749 44.298 45.100 -0.088 0.000 0.891 350 G HN 0.992 nan 8.290 nan 0.000 0.561 351 L N -2.034 119.115 121.223 -0.123 0.000 2.453 351 L HA 0.478 4.819 4.340 0.001 0.000 0.272 351 L C 1.103 177.864 176.870 -0.182 0.000 1.182 351 L CA -0.552 54.210 54.840 -0.131 0.000 0.858 351 L CB 0.457 42.440 42.059 -0.128 0.000 1.120 351 L HN 0.858 nan 8.230 nan 0.000 0.474 352 R N 0.162 120.539 120.500 -0.205 0.000 3.922 352 R HA -0.152 4.188 4.340 0.001 0.000 0.447 352 R C 0.217 176.319 176.300 -0.330 0.000 1.035 352 R CA 0.875 56.718 56.100 -0.429 0.000 1.289 352 R CB -2.103 27.794 30.300 -0.673 0.000 1.906 352 R HN 0.840 nan 8.270 nan 0.000 0.540 353 S N 0.903 116.490 115.700 -0.189 0.000 2.575 353 S HA 0.076 4.547 4.470 0.001 0.000 0.295 353 S C 0.526 175.073 174.600 -0.088 0.000 1.267 353 S CA 0.100 58.220 58.200 -0.134 0.000 1.074 353 S CB 0.416 63.562 63.200 -0.090 0.000 0.829 353 S HN 0.270 nan 8.310 nan 0.000 0.497 354 C N 5.208 124.460 119.300 -0.080 0.000 2.303 354 C HA 0.608 5.069 4.460 0.001 0.000 0.326 354 C C 0.291 175.268 174.990 -0.022 0.000 1.285 354 C CA -0.850 58.150 59.018 -0.031 0.000 1.675 354 C CB -0.697 27.030 27.740 -0.021 0.000 2.289 354 C HN 0.745 nan 8.230 nan 0.000 0.512 355 I N 3.033 123.600 120.570 -0.006 0.000 2.439 355 I HA 0.260 4.431 4.170 0.001 0.000 0.285 355 I C 0.338 176.460 176.117 0.008 0.000 1.021 355 I CA 0.340 61.639 61.300 -0.001 0.000 1.091 355 I CB 1.611 39.612 38.000 0.001 0.000 1.242 355 I HN 0.676 nan 8.210 nan 0.000 0.439 356 S N 3.803 119.508 115.700 0.009 0.000 2.641 356 S HA 0.244 4.714 4.470 0.001 0.000 0.261 356 S C -0.097 174.512 174.600 0.015 0.000 1.257 356 S CA -0.797 57.410 58.200 0.012 0.000 0.983 356 S CB 0.421 63.627 63.200 0.011 0.000 0.990 356 S HN 0.471 nan 8.310 nan 0.000 0.572 357 E N 0.755 120.964 120.200 0.014 0.000 2.442 357 E HA 0.372 4.723 4.350 0.001 0.000 0.262 357 E C 1.169 177.778 176.600 0.016 0.000 1.004 357 E CA 1.127 57.535 56.400 0.014 0.000 0.928 357 E CB -0.233 29.474 29.700 0.012 0.000 0.937 357 E HN 0.893 nan 8.360 nan 0.000 0.446 358 G N 1.541 110.351 108.800 0.017 0.000 2.233 358 G HA2 -0.254 3.707 3.960 0.001 0.000 0.270 358 G HA3 -0.254 3.707 3.960 0.001 0.000 0.270 358 G C 0.356 175.273 174.900 0.029 0.000 1.011 358 G CA 0.269 45.381 45.100 0.019 0.000 0.762 358 G HN 0.740 nan 8.290 nan 0.000 0.511 359 A N -0.672 122.168 122.820 0.034 0.000 2.322 359 A HA 0.797 5.118 4.320 0.001 0.000 0.269 359 A C 0.295 177.922 177.584 0.071 0.000 1.094 359 A CA -0.247 51.819 52.037 0.049 0.000 0.807 359 A CB 0.737 19.758 19.000 0.034 0.000 1.047 359 A HN 0.729 nan 8.150 nan 0.000 0.487 360 I N 2.528 123.167 120.570 0.116 0.000 2.466 360 I HA 0.315 4.485 4.170 0.001 0.000 0.289 360 I C -1.058 175.114 176.117 0.091 0.000 1.026 360 I CA -0.461 60.931 61.300 0.155 0.000 1.078 360 I CB 1.671 39.865 38.000 0.324 0.000 1.249 360 I HN 0.393 nan 8.210 nan 0.000 0.429 361 I N 5.642 126.248 120.570 0.061 0.000 2.418 361 I HA 0.461 4.631 4.170 0.001 0.000 0.287 361 I C -0.425 175.722 176.117 0.049 0.000 1.008 361 I CA -0.542 60.767 61.300 0.015 0.000 1.104 361 I CB 1.558 39.568 38.000 0.017 0.000 1.264 361 I HN 0.591 nan 8.210 nan 0.000 0.438 362 E N 4.918 125.124 120.200 0.011 0.000 2.256 362 E HA 0.262 4.612 4.350 0.001 0.000 0.268 362 E C -1.116 175.537 176.600 0.089 0.000 0.877 362 E CA -0.716 55.745 56.400 0.103 0.000 0.757 362 E CB 1.820 31.578 29.700 0.097 0.000 1.183 362 E HN 0.472 nan 8.360 nan 0.000 0.418 363 D N 1.633 122.098 120.400 0.109 0.000 2.704 363 D HA -0.156 4.484 4.640 0.001 0.000 0.232 363 D C -0.841 175.505 176.300 0.076 0.000 1.183 363 D CA 1.126 55.139 54.000 0.022 0.000 0.647 363 D CB -0.887 40.028 40.800 0.193 0.000 1.013 363 D HN 0.190 nan 8.370 nan 0.000 0.415 364 S N -0.219 115.485 115.700 0.008 0.000 2.599 364 S HA 0.647 5.118 4.470 0.001 0.000 0.287 364 S C -0.466 174.142 174.600 0.013 0.000 1.105 364 S CA -0.882 57.360 58.200 0.070 0.000 0.899 364 S CB 2.650 65.870 63.200 0.035 0.000 1.100 364 S HN 0.234 nan 8.310 nan 0.000 0.482 365 L N 2.899 124.166 121.223 0.074 0.000 2.337 365 L HA 0.519 4.860 4.340 0.001 0.000 0.269 365 L C -1.458 175.436 176.870 0.039 0.000 1.018 365 L CA -0.290 54.575 54.840 0.043 0.000 0.876 365 L CB 0.008 42.135 42.059 0.112 0.000 1.236 365 L HN 0.568 nan 8.230 nan 0.000 0.436 366 L N 5.805 127.028 121.223 -0.000 0.000 2.282 366 L HA 0.270 4.611 4.340 0.001 0.000 0.287 366 L C 1.315 178.169 176.870 -0.027 0.000 1.075 366 L CA -0.114 54.717 54.840 -0.015 0.000 0.839 366 L CB 0.847 42.888 42.059 -0.030 0.000 1.219 366 L HN 0.735 nan 8.230 nan 0.000 0.434 367 M N 1.889 121.478 119.600 -0.018 0.000 2.539 367 M HA -0.011 4.470 4.480 0.001 0.000 0.261 367 M C 1.362 177.619 176.300 -0.072 0.000 1.069 367 M CA 0.958 56.240 55.300 -0.029 0.000 1.081 367 M CB -0.362 32.230 32.600 -0.013 0.000 1.412 367 M HN 0.965 nan 8.290 nan 0.000 0.482 368 G N 0.466 109.212 108.800 -0.091 0.000 2.553 368 G HA2 -0.076 3.884 3.960 0.001 0.000 0.242 368 G HA3 -0.076 3.884 3.960 0.001 0.000 0.242 368 G C -0.737 174.056 174.900 -0.179 0.000 1.277 368 G CA -0.418 44.600 45.100 -0.137 0.000 0.910 368 G HN 0.746 nan 8.290 nan 0.000 0.576 369 A N -1.616 121.054 122.820 -0.251 0.000 2.479 369 A HA 0.766 5.086 4.320 0.001 0.000 0.296 369 A C 0.385 177.787 177.584 -0.303 0.000 1.121 369 A CA 0.648 52.487 52.037 -0.329 0.000 0.743 369 A CB 1.404 20.118 19.000 -0.477 0.000 1.323 369 A HN 0.590 nan 8.150 nan 0.000 0.415 370 D N -0.823 119.405 120.400 -0.287 0.000 2.348 370 D HA 0.200 4.840 4.640 0.001 0.000 0.211 370 D C -0.224 176.096 176.300 0.033 0.000 0.998 370 D CA 1.725 55.677 54.000 -0.081 0.000 0.873 370 D CB 0.029 40.870 40.800 0.068 0.000 0.925 370 D HN 0.550 nan 8.370 nan 0.000 0.524 371 Y N -2.674 117.581 120.300 -0.074 0.000 2.725 371 Y HA 0.527 5.077 4.550 0.001 0.000 0.333 371 Y C -1.555 174.317 175.900 -0.046 0.000 1.242 371 Y CA -1.714 56.391 58.100 0.009 0.000 1.059 371 Y CB 0.316 38.810 38.460 0.056 0.000 1.306 371 Y HN -0.322 nan 8.280 nan 0.000 0.454 372 Y N 0.432 120.854 120.300 0.203 0.000 2.496 372 Y HA 0.559 5.109 4.550 0.001 0.000 0.331 372 Y C -0.272 175.770 175.900 0.237 0.000 1.140 372 Y CA -1.098 57.067 58.100 0.109 0.000 1.166 372 Y CB 1.818 40.320 38.460 0.070 0.000 1.249 372 Y HN 0.521 nan 8.280 nan 0.000 0.479 373 E N 0.612 121.000 120.200 0.312 0.000 2.179 373 E HA 0.304 4.654 4.350 0.001 0.000 0.275 373 E C -0.408 176.290 176.600 0.164 0.000 0.945 373 E CA -0.752 55.791 56.400 0.237 0.000 0.792 373 E CB 1.567 31.372 29.700 0.176 0.000 1.125 373 E HN 0.688 nan 8.360 nan 0.000 0.397 374 T N -0.523 114.102 114.554 0.118 0.000 2.732 374 T HA 0.057 4.408 4.350 0.001 0.000 0.287 374 T C 0.748 175.482 174.700 0.057 0.000 0.993 374 T CA -0.466 61.677 62.100 0.071 0.000 0.966 374 T CB 0.728 69.625 68.868 0.047 0.000 1.047 374 T HN 0.258 nan 8.240 nan 0.000 0.527 375 D N 0.400 120.823 120.400 0.038 0.000 2.144 375 D HA -0.023 4.618 4.640 0.001 0.000 0.200 375 D C 2.373 178.690 176.300 0.029 0.000 0.978 375 D CA 1.489 55.508 54.000 0.031 0.000 0.833 375 D CB -0.592 40.220 40.800 0.021 0.000 0.961 375 D HN 0.730 nan 8.370 nan 0.000 0.470 376 A N 1.369 124.204 122.820 0.026 0.000 1.940 376 A HA -0.198 4.122 4.320 0.001 0.000 0.219 376 A C 1.865 179.465 177.584 0.028 0.000 1.176 376 A CA 1.560 53.610 52.037 0.022 0.000 0.631 376 A CB -0.270 18.741 19.000 0.018 0.000 0.814 376 A HN 0.078 nan 8.150 nan 0.000 0.446 377 D N -0.503 119.920 120.400 0.038 0.000 2.077 377 D HA -0.123 4.518 4.640 0.001 0.000 0.196 377 D C 2.040 178.366 176.300 0.045 0.000 0.986 377 D CA 1.135 55.163 54.000 0.046 0.000 0.829 377 D CB -0.380 40.461 40.800 0.069 0.000 0.983 377 D HN 0.363 nan 8.370 nan 0.000 0.453 378 R N 0.693 121.221 120.500 0.048 0.000 2.316 378 R HA -0.106 4.235 4.340 0.001 0.000 0.232 378 R C 2.131 178.449 176.300 0.030 0.000 1.137 378 R CA 0.802 56.926 56.100 0.041 0.000 1.012 378 R CB 0.105 30.429 30.300 0.040 0.000 0.859 378 R HN 0.137 nan 8.270 nan 0.000 0.474 379 K N -0.171 120.246 120.400 0.028 0.000 2.021 379 K HA -0.048 4.272 4.320 0.001 0.000 0.205 379 K C 1.774 178.386 176.600 0.020 0.000 1.047 379 K CA 0.685 56.985 56.287 0.021 0.000 0.943 379 K CB 0.132 32.644 32.500 0.018 0.000 0.725 379 K HN -0.003 nan 8.250 nan 0.000 0.439 380 L N 1.430 122.666 121.223 0.021 0.000 1.994 380 L HA -0.162 4.178 4.340 0.001 0.000 0.208 380 L C 2.331 179.213 176.870 0.021 0.000 1.071 380 L CA 1.533 56.385 54.840 0.019 0.000 0.745 380 L CB -1.378 40.692 42.059 0.019 0.000 0.892 380 L HN 0.258 nan 8.230 nan 0.000 0.431 381 L N -0.342 120.896 121.223 0.026 0.000 2.064 381 L HA -0.299 4.041 4.340 0.001 0.000 0.216 381 L C 2.724 179.607 176.870 0.021 0.000 1.077 381 L CA 1.496 56.351 54.840 0.026 0.000 0.766 381 L CB -0.697 41.382 42.059 0.033 0.000 0.890 381 L HN 0.306 nan 8.230 nan 0.000 0.435 382 A N -0.267 122.565 122.820 0.020 0.000 1.855 382 A HA -0.150 4.170 4.320 0.001 0.000 0.215 382 A C 2.511 180.103 177.584 0.014 0.000 1.191 382 A CA 1.690 53.737 52.037 0.017 0.000 0.613 382 A CB -0.820 18.190 19.000 0.016 0.000 0.829 382 A HN 0.408 nan 8.150 nan 0.000 0.442 383 A N -0.581 122.247 122.820 0.014 0.000 2.019 383 A HA -0.163 4.158 4.320 0.001 0.000 0.219 383 A C 2.079 179.670 177.584 0.012 0.000 1.164 383 A CA 1.987 54.031 52.037 0.012 0.000 0.644 383 A CB -0.387 18.620 19.000 0.011 0.000 0.805 383 A HN 0.548 nan 8.150 nan 0.000 0.449 384 K N -1.459 118.949 120.400 0.014 0.000 2.418 384 K HA 0.159 4.480 4.320 0.001 0.000 0.195 384 K C 1.076 177.684 176.600 0.014 0.000 1.035 384 K CA 0.798 57.093 56.287 0.014 0.000 1.003 384 K CB -0.208 32.301 32.500 0.015 0.000 0.793 384 K HN 0.661 nan 8.250 nan 0.000 0.494 385 G N 0.724 109.532 108.800 0.014 0.000 2.159 385 G HA2 -0.276 3.684 3.960 0.001 0.000 0.256 385 G HA3 -0.276 3.684 3.960 0.001 0.000 0.256 385 G C 0.083 174.992 174.900 0.015 0.000 0.977 385 G CA 0.578 45.686 45.100 0.013 0.000 0.652 385 G HN 0.412 nan 8.290 nan 0.000 0.531 386 S N -1.385 114.326 115.700 0.017 0.000 2.681 386 S HA 0.722 5.193 4.470 0.001 0.000 0.270 386 S C 0.618 175.229 174.600 0.019 0.000 1.209 386 S CA 0.162 58.373 58.200 0.019 0.000 0.988 386 S CB 1.312 64.526 63.200 0.022 0.000 1.006 386 S HN 0.964 nan 8.310 nan 0.000 0.558 387 V N 3.834 123.759 119.914 0.018 0.000 2.547 387 V HA 0.529 4.650 4.120 0.001 0.000 0.299 387 V C -2.034 174.071 176.094 0.019 0.000 1.040 387 V CA -1.820 60.489 62.300 0.016 0.000 0.913 387 V CB 1.225 33.054 31.823 0.010 0.000 0.992 387 V HN 0.801 nan 8.190 nan 0.000 0.449 388 P HA 0.356 nan 4.420 nan 0.000 0.276 388 P C -0.298 177.004 177.300 0.004 0.000 1.252 388 P CA -0.479 62.633 63.100 0.021 0.000 0.802 388 P CB 1.152 32.866 31.700 0.024 0.000 1.035 389 I N 0.402 120.969 120.570 -0.006 0.000 2.710 389 I HA 0.328 4.498 4.170 0.001 0.000 0.286 389 I C 1.339 177.424 176.117 -0.054 0.000 1.181 389 I CA 1.335 62.604 61.300 -0.050 0.000 1.430 389 I CB -0.546 37.386 38.000 -0.114 0.000 1.367 389 I HN 0.733 nan 8.210 nan 0.000 0.577 390 G N 6.527 115.291 108.800 -0.061 0.000 2.343 390 G HA2 -0.029 3.932 3.960 0.001 0.000 0.562 390 G HA3 -0.029 3.932 3.960 0.001 0.000 0.562 390 G C -1.086 173.793 174.900 -0.034 0.000 1.269 390 G CA -1.048 44.020 45.100 -0.052 0.000 1.011 390 G HN 0.318 nan 8.290 nan 0.000 0.498 391 I N 2.619 123.173 120.570 -0.025 0.000 2.297 391 I HA 0.427 4.597 4.170 0.001 0.000 0.291 391 I C 1.681 177.794 176.117 -0.005 0.000 1.033 391 I CA 0.331 61.622 61.300 -0.015 0.000 1.253 391 I CB -0.012 37.981 38.000 -0.012 0.000 1.396 391 I HN 0.941 nan 8.210 nan 0.000 0.476 392 G N 6.903 115.701 108.800 -0.003 0.000 2.794 392 G HA2 0.023 3.984 3.960 0.001 0.000 0.249 392 G HA3 0.023 3.984 3.960 0.001 0.000 0.249 392 G C 0.297 175.202 174.900 0.008 0.000 1.236 392 G CA -0.546 44.556 45.100 0.003 0.000 0.880 392 G HN 0.593 nan 8.290 nan 0.000 0.586 393 K N 0.631 121.037 120.400 0.009 0.000 2.380 393 K HA -0.029 4.292 4.320 0.001 0.000 0.267 393 K C 0.460 177.069 176.600 0.014 0.000 0.990 393 K CA -0.079 56.215 56.287 0.012 0.000 0.946 393 K CB 0.209 32.715 32.500 0.010 0.000 0.937 393 K HN 0.556 nan 8.250 nan 0.000 0.491 394 N N -0.076 118.634 118.700 0.017 0.000 2.696 394 N HA -0.214 4.526 4.740 0.001 0.000 0.254 394 N C -0.459 175.070 175.510 0.032 0.000 0.988 394 N CA 0.613 53.675 53.050 0.020 0.000 0.775 394 N CB -1.409 37.083 38.487 0.007 0.000 0.933 394 N HN 0.416 nan 8.380 nan 0.000 0.539 395 C N -0.425 118.900 119.300 0.043 0.000 2.362 395 C HA 0.376 4.837 4.460 0.001 0.000 0.363 395 C C 0.979 176.043 174.990 0.123 0.000 1.220 395 C CA -0.394 58.658 59.018 0.057 0.000 2.379 395 C CB 1.018 28.775 27.740 0.029 0.000 2.351 395 C HN 0.477 nan 8.230 nan 0.000 0.582 396 H N 0.751 119.814 119.070 -0.011 0.000 2.823 396 H HA 0.673 5.230 4.556 0.001 0.000 0.332 396 H C -1.359 173.964 175.328 -0.008 0.000 0.980 396 H CA -0.461 55.584 56.048 -0.005 0.000 1.286 396 H CB 0.348 30.106 29.762 -0.006 0.000 1.541 396 H HN 0.432 nan 8.280 nan 0.000 0.521 397 I N 4.556 124.983 120.570 -0.239 0.000 2.389 397 I HA 0.363 4.533 4.170 0.001 0.000 0.288 397 I C -0.361 175.587 176.117 -0.282 0.000 0.999 397 I CA -0.331 60.848 61.300 -0.202 0.000 1.129 397 I CB 1.563 39.509 38.000 -0.089 0.000 1.288 397 I HN 0.445 nan 8.210 nan 0.000 0.444 398 K N 4.210 124.472 120.400 -0.230 0.000 2.375 398 K HA 0.512 4.833 4.320 0.001 0.000 0.249 398 K C -0.080 176.486 176.600 -0.057 0.000 0.942 398 K CA -1.080 55.116 56.287 -0.152 0.000 0.806 398 K CB 1.827 34.227 32.500 -0.167 0.000 1.227 398 K HN 0.459 nan 8.250 nan 0.000 0.430 399 R N 1.262 121.769 120.500 0.011 0.000 2.747 399 R HA -0.260 4.081 4.340 0.001 0.000 0.236 399 R C -1.576 174.669 176.300 -0.093 0.000 0.819 399 R CA 0.844 56.945 56.100 0.002 0.000 0.575 399 R CB -1.233 29.032 30.300 -0.059 0.000 1.219 399 R HN 0.574 nan 8.270 nan 0.000 0.518 400 A N 2.287 125.119 122.820 0.019 0.000 2.569 400 A HA 0.766 5.086 4.320 0.001 0.000 0.290 400 A C -0.748 176.899 177.584 0.105 0.000 1.136 400 A CA -0.799 51.239 52.037 0.003 0.000 0.710 400 A CB 1.437 20.424 19.000 -0.022 0.000 1.303 400 A HN 0.313 nan 8.150 nan 0.000 0.413 401 I N 1.177 121.793 120.570 0.076 0.000 2.411 401 I HA 0.344 4.515 4.170 0.001 0.000 0.284 401 I C -1.094 175.045 176.117 0.037 0.000 1.012 401 I CA -0.048 61.311 61.300 0.098 0.000 1.119 401 I CB 1.391 39.453 38.000 0.103 0.000 1.261 401 I HN 0.437 nan 8.210 nan 0.000 0.448 402 I N 5.563 126.147 120.570 0.023 0.000 2.361 402 I HA 0.165 4.336 4.170 0.001 0.000 0.282 402 I C 0.473 176.578 176.117 -0.019 0.000 1.075 402 I CA -0.398 60.898 61.300 -0.006 0.000 1.205 402 I CB 0.485 38.474 38.000 -0.017 0.000 1.406 402 I HN 0.527 nan 8.210 nan 0.000 0.481 403 D N 5.607 125.989 120.400 -0.030 0.000 2.243 403 D HA -0.025 4.615 4.640 0.001 0.000 0.237 403 D C 0.408 176.674 176.300 -0.057 0.000 1.364 403 D CA 0.297 54.269 54.000 -0.047 0.000 0.927 403 D CB 0.803 41.562 40.800 -0.069 0.000 1.216 403 D HN 0.146 nan 8.370 nan 0.000 0.517 404 K N 1.699 122.061 120.400 -0.064 0.000 2.436 404 K HA -0.006 4.314 4.320 0.001 0.000 0.275 404 K C 0.331 176.875 176.600 -0.093 0.000 0.999 404 K CA 0.048 56.285 56.287 -0.084 0.000 0.980 404 K CB -0.104 32.352 32.500 -0.073 0.000 0.919 404 K HN 0.393 nan 8.250 nan 0.000 0.484 405 N N -1.391 117.222 118.700 -0.145 0.000 2.708 405 N HA -0.213 4.528 4.740 0.001 0.000 0.251 405 N C -0.316 175.138 175.510 -0.092 0.000 1.123 405 N CA 1.189 54.143 53.050 -0.160 0.000 0.739 405 N CB -1.673 36.739 38.487 -0.125 0.000 1.113 405 N HN 0.748 nan 8.380 nan 0.000 0.561 406 A N 0.560 123.334 122.820 -0.077 0.000 2.498 406 A HA 0.352 4.673 4.320 0.001 0.000 0.239 406 A C 0.778 178.336 177.584 -0.044 0.000 1.068 406 A CA 0.205 52.213 52.037 -0.048 0.000 0.766 406 A CB 0.319 19.294 19.000 -0.042 0.000 1.003 406 A HN 0.296 nan 8.150 nan 0.000 0.497 407 R N 2.182 122.668 120.500 -0.023 0.000 2.505 407 R HA 0.254 4.595 4.340 0.001 0.000 0.284 407 R C -1.025 175.268 176.300 -0.012 0.000 1.324 407 R CA -0.492 55.599 56.100 -0.015 0.000 1.432 407 R CB 0.546 30.846 30.300 -0.000 0.000 1.107 407 R HN 0.553 nan 8.270 nan 0.000 0.587 408 I N 2.108 122.667 120.570 -0.018 0.000 2.363 408 I HA 0.149 4.319 4.170 0.001 0.000 0.292 408 I C 1.429 177.540 176.117 -0.010 0.000 1.075 408 I CA -0.321 60.969 61.300 -0.018 0.000 1.333 408 I CB 0.117 38.102 38.000 -0.025 0.000 1.415 408 I HN 0.487 nan 8.210 nan 0.000 0.502 409 G N 5.527 114.323 108.800 -0.007 0.000 2.716 409 G HA2 0.075 4.036 3.960 0.001 0.000 0.251 409 G HA3 0.075 4.036 3.960 0.001 0.000 0.251 409 G C -0.092 174.808 174.900 -0.001 0.000 1.224 409 G CA -0.411 44.688 45.100 -0.001 0.000 0.891 409 G HN 0.564 nan 8.290 nan 0.000 0.561 410 D N -0.006 120.396 120.400 0.003 0.000 2.382 410 D HA 0.084 4.725 4.640 0.001 0.000 0.240 410 D C 1.015 177.318 176.300 0.004 0.000 1.146 410 D CA 0.130 54.132 54.000 0.004 0.000 0.897 410 D CB 0.464 41.267 40.800 0.005 0.000 1.197 410 D HN 0.405 nan 8.370 nan 0.000 0.432 411 N N -1.116 117.588 118.700 0.007 0.000 2.815 411 N HA -0.184 4.557 4.740 0.001 0.000 0.247 411 N C -0.480 175.034 175.510 0.008 0.000 1.030 411 N CA 0.364 53.418 53.050 0.007 0.000 0.881 411 N CB -1.250 37.239 38.487 0.003 0.000 1.134 411 N HN 0.174 nan 8.380 nan 0.000 0.582 412 V N 0.959 120.876 119.914 0.004 0.000 2.599 412 V HA 0.012 4.133 4.120 0.001 0.000 0.300 412 V C 0.776 176.877 176.094 0.012 0.000 1.034 412 V CA 0.540 62.837 62.300 -0.005 0.000 1.115 412 V CB 0.932 32.742 31.823 -0.022 0.000 0.934 412 V HN 0.060 nan 8.190 nan 0.000 0.485 413 K N 5.193 125.598 120.400 0.008 0.000 2.425 413 K HA 0.545 4.866 4.320 0.001 0.000 0.259 413 K C -0.586 176.010 176.600 -0.007 0.000 0.978 413 K CA -0.085 56.230 56.287 0.045 0.000 0.883 413 K CB 1.211 33.747 32.500 0.060 0.000 1.110 413 K HN 0.532 nan 8.250 nan 0.000 0.436 414 I N 6.580 127.131 120.570 -0.032 0.000 2.317 414 I HA 0.178 4.349 4.170 0.001 0.000 0.286 414 I C 0.610 176.688 176.117 -0.064 0.000 1.119 414 I CA -0.004 61.245 61.300 -0.085 0.000 1.228 414 I CB 0.067 37.999 38.000 -0.114 0.000 1.476 414 I HN 0.627 nan 8.210 nan 0.000 0.514 415 I N 0.444 121.003 120.570 -0.018 0.000 4.227 415 I HA 0.265 4.436 4.170 0.001 0.000 0.334 415 I C 0.704 176.824 176.117 0.005 0.000 1.341 415 I CA -0.332 60.974 61.300 0.011 0.000 1.123 415 I CB -0.047 38.007 38.000 0.091 0.000 1.097 415 I HN 0.402 nan 8.210 nan 0.000 0.399 416 N N 4.088 122.784 118.700 -0.007 0.000 2.684 416 N HA -0.238 4.502 4.740 0.001 0.000 0.284 416 N C 0.966 176.483 175.510 0.011 0.000 1.067 416 N CA 1.200 54.252 53.050 0.003 0.000 0.791 416 N CB -0.101 38.386 38.487 0.000 0.000 0.934 416 N HN 0.755 nan 8.380 nan 0.000 0.566 417 K N -0.089 120.321 120.400 0.016 0.000 2.116 417 K HA -0.035 4.285 4.320 0.001 0.000 0.203 417 K C 0.652 177.260 176.600 0.014 0.000 1.052 417 K CA 1.145 57.443 56.287 0.018 0.000 0.952 417 K CB 0.098 32.610 32.500 0.020 0.000 0.729 417 K HN 0.191 nan 8.250 nan 0.000 0.446 418 D N 1.727 122.135 120.400 0.013 0.000 2.392 418 D HA -0.158 4.482 4.640 0.001 0.000 0.228 418 D C -0.226 176.079 176.300 0.008 0.000 1.003 418 D CA 0.570 54.576 54.000 0.010 0.000 0.917 418 D CB -0.498 40.308 40.800 0.010 0.000 0.890 418 D HN 0.491 nan 8.370 nan 0.000 0.532 419 N N 0.295 119.000 118.700 0.009 0.000 2.708 419 N HA -0.193 4.547 4.740 0.001 0.000 0.255 419 N C -0.237 175.273 175.510 0.001 0.000 1.046 419 N CA -0.502 52.551 53.050 0.005 0.000 0.715 419 N CB -0.794 37.697 38.487 0.007 0.000 0.895 419 N HN -0.125 nan 8.380 nan 0.000 0.545 420 V N 0.849 120.764 119.914 0.001 0.000 3.681 420 V HA -0.013 4.107 4.120 0.001 0.000 0.298 420 V C 1.407 177.492 176.094 -0.015 0.000 1.097 420 V CA 0.483 62.778 62.300 -0.008 0.000 1.125 420 V CB 1.369 33.190 31.823 -0.004 0.000 1.140 420 V HN 0.534 nan 8.190 nan 0.000 0.476 421 Q N -0.651 119.132 119.800 -0.028 0.000 1.985 421 Q HA 0.271 4.612 4.340 0.001 0.000 0.221 421 Q C -0.336 175.635 176.000 -0.048 0.000 0.728 421 Q CA 0.008 55.795 55.803 -0.028 0.000 0.882 421 Q CB 1.638 30.365 28.738 -0.018 0.000 1.203 421 Q HN 0.825 nan 8.270 nan 0.000 0.441 422 E N 0.211 120.361 120.200 -0.082 0.000 2.321 422 E HA 0.727 5.078 4.350 0.001 0.000 0.278 422 E C -1.928 174.541 176.600 -0.217 0.000 0.902 422 E CA -0.415 55.897 56.400 -0.147 0.000 0.758 422 E CB 2.074 31.708 29.700 -0.110 0.000 1.213 422 E HN 0.134 nan 8.360 nan 0.000 0.426 423 A N 2.306 124.883 122.820 -0.405 0.000 2.547 423 A HA 0.665 4.986 4.320 0.001 0.000 0.300 423 A C -1.248 175.834 177.584 -0.837 0.000 1.061 423 A CA -0.045 51.719 52.037 -0.454 0.000 0.808 423 A CB 0.951 19.754 19.000 -0.328 0.000 1.304 423 A HN 0.753 nan 8.150 nan 0.000 0.393 424 A N 2.646 125.096 122.820 -0.618 0.000 3.213 424 A HA 0.463 4.784 4.320 0.001 0.000 0.308 424 A C 0.385 177.829 177.584 -0.232 0.000 1.177 424 A CA -0.480 51.247 52.037 -0.517 0.000 1.010 424 A CB -0.214 18.689 19.000 -0.161 0.000 1.092 424 A HN 0.547 nan 8.150 nan 0.000 0.583 425 R N 0.778 121.030 120.500 -0.414 0.000 4.624 425 R HA 0.066 4.406 4.340 0.001 0.000 0.214 425 R C 0.281 176.468 176.300 -0.188 0.000 2.026 425 R CA 0.047 55.898 56.100 -0.415 0.000 1.676 425 R CB -0.588 29.127 30.300 -0.975 0.000 1.291 425 R HN 0.625 nan 8.270 nan 0.000 0.739 426 E N 0.347 120.563 120.200 0.026 0.000 2.048 426 E HA -0.204 4.146 4.350 0.001 0.000 0.202 426 E C 1.784 178.421 176.600 0.061 0.000 1.021 426 E CA 2.697 59.160 56.400 0.105 0.000 0.825 426 E CB -0.212 29.581 29.700 0.155 0.000 0.756 426 E HN 0.504 nan 8.360 nan 0.000 0.454 427 T N -1.169 113.408 114.554 0.038 0.000 2.848 427 T HA -0.215 4.136 4.350 0.001 0.000 0.269 427 T C 0.820 175.555 174.700 0.058 0.000 1.081 427 T CA 1.808 63.931 62.100 0.039 0.000 1.125 427 T CB -0.394 68.489 68.868 0.024 0.000 0.848 427 T HN 0.064 nan 8.240 nan 0.000 0.503 428 D N 0.751 121.196 120.400 0.074 0.000 2.368 428 D HA 0.422 5.062 4.640 0.001 0.000 0.218 428 D C 1.400 177.848 176.300 0.246 0.000 1.112 428 D CA 0.509 54.608 54.000 0.165 0.000 0.834 428 D CB -0.114 40.835 40.800 0.250 0.000 0.953 428 D HN 0.518 nan 8.370 nan 0.000 0.505 429 G N 0.524 109.427 108.800 0.172 0.000 2.143 429 G HA2 -0.297 3.663 3.960 0.001 0.000 0.248 429 G HA3 -0.297 3.663 3.960 0.001 0.000 0.248 429 G C -0.008 175.055 174.900 0.272 0.000 0.991 429 G CA 0.828 46.029 45.100 0.168 0.000 0.689 429 G HN 0.555 nan 8.290 nan 0.000 0.522 430 Y N -3.086 117.259 120.300 0.075 0.000 2.728 430 Y HA 0.838 5.388 4.550 0.001 0.000 0.330 430 Y C -1.162 174.874 175.900 0.227 0.000 1.234 430 Y CA -2.508 55.654 58.100 0.104 0.000 1.070 430 Y CB 1.192 39.686 38.460 0.056 0.000 1.300 430 Y HN 0.429 nan 8.280 nan 0.000 0.467 431 F N 1.531 121.562 119.950 0.135 0.000 2.650 431 F HA 0.670 5.197 4.527 0.001 0.000 0.310 431 F C -1.803 174.058 175.800 0.102 0.000 1.112 431 F CA -1.100 56.908 58.000 0.013 0.000 0.986 431 F CB 1.810 40.835 39.000 0.041 0.000 1.285 431 F HN 0.519 nan 8.300 nan 0.000 0.440 432 I N 4.558 125.081 120.570 -0.078 0.000 2.406 432 I HA 0.478 4.648 4.170 0.001 0.000 0.290 432 I C -1.121 174.983 176.117 -0.022 0.000 0.999 432 I CA -0.882 60.429 61.300 0.018 0.000 1.124 432 I CB 2.102 40.101 38.000 -0.001 0.000 1.289 432 I HN 0.400 nan 8.210 nan 0.000 0.441 433 K N 3.402 123.846 120.400 0.072 0.000 2.501 433 K HA 0.449 4.770 4.320 0.001 0.000 0.252 433 K C 0.031 176.650 176.600 0.032 0.000 0.934 433 K CA -0.390 55.947 56.287 0.083 0.000 0.797 433 K CB 1.724 34.346 32.500 0.203 0.000 1.270 433 K HN 0.470 nan 8.250 nan 0.000 0.431 434 S N 2.281 117.993 115.700 0.020 0.000 3.350 434 S HA -0.209 4.261 4.470 0.001 0.000 0.341 434 S C 0.924 175.510 174.600 -0.022 0.000 1.176 434 S CA 1.701 59.905 58.200 0.006 0.000 0.972 434 S CB -1.748 61.464 63.200 0.021 0.000 0.953 434 S HN 1.507 nan 8.310 nan 0.000 0.565 435 G N -0.605 108.178 108.800 -0.028 0.000 2.157 435 G HA2 -0.252 3.709 3.960 0.001 0.000 0.248 435 G HA3 -0.252 3.709 3.960 0.001 0.000 0.248 435 G C -0.106 174.742 174.900 -0.086 0.000 0.979 435 G CA 0.131 45.205 45.100 -0.043 0.000 0.650 435 G HN 0.626 nan 8.290 nan 0.000 0.529 436 I N 1.861 122.369 120.570 -0.104 0.000 2.315 436 I HA 0.374 4.544 4.170 0.001 0.000 0.291 436 I C 0.904 176.995 176.117 -0.044 0.000 1.006 436 I CA -1.000 60.196 61.300 -0.173 0.000 1.265 436 I CB 1.149 38.997 38.000 -0.253 0.000 1.387 436 I HN -0.110 nan 8.210 nan 0.000 0.475 437 V N 6.352 126.245 119.914 -0.036 0.000 2.583 437 V HA 0.274 4.395 4.120 0.001 0.000 0.287 437 V C 0.585 176.712 176.094 0.055 0.000 1.051 437 V CA -0.042 62.285 62.300 0.046 0.000 1.010 437 V CB 1.103 32.920 31.823 -0.010 0.000 0.988 437 V HN 0.789 nan 8.190 nan 0.000 0.478 438 T N 4.051 118.685 114.554 0.134 0.000 2.963 438 T HA 0.308 4.658 4.350 0.001 0.000 0.328 438 T C -0.324 174.442 174.700 0.110 0.000 1.048 438 T CA -0.337 61.819 62.100 0.092 0.000 1.033 438 T CB 1.171 70.081 68.868 0.069 0.000 1.010 438 T HN 0.360 nan 8.240 nan 0.000 0.469 439 V N 5.650 125.598 119.914 0.056 0.000 2.446 439 V HA 0.178 4.299 4.120 0.001 0.000 0.276 439 V C 1.044 177.149 176.094 0.017 0.000 1.030 439 V CA -0.391 61.940 62.300 0.052 0.000 1.033 439 V CB -0.348 31.478 31.823 0.005 0.000 0.993 439 V HN 0.762 nan 8.190 nan 0.000 0.477 440 I N 4.065 124.650 120.570 0.025 0.000 3.045 440 I HA 0.048 4.219 4.170 0.001 0.000 0.288 440 I C 0.993 177.083 176.117 -0.044 0.000 1.238 440 I CA 0.075 61.349 61.300 -0.044 0.000 1.396 440 I CB 0.222 38.194 38.000 -0.047 0.000 1.355 440 I HN 0.614 nan 8.210 nan 0.000 0.601 441 K N 4.586 124.944 120.400 -0.070 0.000 2.451 441 K HA -0.062 4.258 4.320 0.001 0.000 0.280 441 K C -0.035 176.548 176.600 -0.029 0.000 1.020 441 K CA 0.120 56.376 56.287 -0.052 0.000 1.008 441 K CB 0.331 32.795 32.500 -0.059 0.000 0.917 441 K HN 0.676 nan 8.250 nan 0.000 0.478 442 D N 0.280 120.669 120.400 -0.020 0.000 3.028 442 D HA -0.184 4.457 4.640 0.001 0.000 0.207 442 D C -0.375 175.929 176.300 0.007 0.000 1.100 442 D CA 1.324 55.325 54.000 0.001 0.000 0.995 442 D CB -1.143 39.666 40.800 0.016 0.000 1.108 442 D HN 0.707 nan 8.370 nan 0.000 0.421 443 A N 0.413 123.234 122.820 0.003 0.000 2.425 443 A HA 0.510 4.831 4.320 0.001 0.000 0.242 443 A C 0.364 177.958 177.584 0.016 0.000 1.077 443 A CA -0.028 52.020 52.037 0.018 0.000 0.781 443 A CB 0.627 19.645 19.000 0.031 0.000 1.020 443 A HN 0.311 nan 8.150 nan 0.000 0.494 444 L N 3.639 124.877 121.223 0.025 0.000 2.345 444 L HA 0.412 4.753 4.340 0.001 0.000 0.274 444 L C -1.230 175.653 176.870 0.022 0.000 0.999 444 L CA -0.759 54.092 54.840 0.019 0.000 0.849 444 L CB 0.649 42.721 42.059 0.022 0.000 1.220 444 L HN 0.529 nan 8.230 nan 0.000 0.422 445 I N 6.219 126.794 120.570 0.009 0.000 2.297 445 I HA 0.334 4.505 4.170 0.001 0.000 0.291 445 I C -2.073 174.044 176.117 -0.000 0.000 1.033 445 I CA -2.407 58.894 61.300 0.002 0.000 1.253 445 I CB 0.702 38.685 38.000 -0.029 0.000 1.396 445 I HN 0.336 nan 8.210 nan 0.000 0.476 446 P HA 0.019 nan 4.420 nan 0.000 0.265 446 P C 0.059 177.360 177.300 0.001 0.000 1.187 446 P CA 0.316 63.420 63.100 0.008 0.000 0.766 446 P CB 0.448 32.156 31.700 0.014 0.000 0.820 447 S N 1.944 117.645 115.700 0.003 0.000 2.550 447 S HA 0.216 4.686 4.470 0.001 0.000 0.285 447 S C 1.756 176.356 174.600 0.000 0.000 1.326 447 S CA 0.994 59.195 58.200 0.001 0.000 1.037 447 S CB -0.584 62.619 63.200 0.004 0.000 0.838 447 S HN 0.941 nan 8.310 nan 0.000 0.519 448 G N 1.307 110.106 108.800 -0.001 0.000 2.257 448 G HA2 -0.299 3.662 3.960 0.001 0.000 0.267 448 G HA3 -0.299 3.662 3.960 0.001 0.000 0.267 448 G C 0.224 175.121 174.900 -0.005 0.000 0.984 448 G CA 0.299 45.398 45.100 -0.002 0.000 0.626 448 G HN 0.681 nan 8.290 nan 0.000 0.540 449 I N 1.489 122.053 120.570 -0.010 0.000 2.710 449 I HA 0.214 4.385 4.170 0.001 0.000 0.286 449 I C 0.949 177.047 176.117 -0.032 0.000 1.181 449 I CA 0.394 61.684 61.300 -0.018 0.000 1.430 449 I CB 0.422 38.407 38.000 -0.025 0.000 1.367 449 I HN 0.082 nan 8.210 nan 0.000 0.577 450 I N 6.967 127.519 120.570 -0.030 0.000 2.603 450 I HA 0.556 4.726 4.170 0.001 0.000 0.300 450 I C -0.058 176.023 176.117 -0.061 0.000 1.017 450 I CA -0.539 60.741 61.300 -0.034 0.000 1.098 450 I CB 1.859 39.853 38.000 -0.010 0.000 1.279 450 I HN 0.455 nan 8.210 nan 0.000 0.437 451 I N 0.000 120.521 120.570 -0.081 0.000 2.984 451 I HA 0.000 4.171 4.170 0.001 0.000 0.288 451 I CA 0.000 61.232 61.300 -0.113 0.000 1.566 451 I CB 0.000 37.802 38.000 -0.330 0.000 1.214 451 I HN 0.000 nan 8.210 nan 0.000 0.494