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 3gu5_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GVFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SRRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL ILELVAGGEL DATA SEQUENCE FDFLAEKESL TEEEATEFLK QILNGVYYLH SLQIAHFDLK PENIMLLDRN DATA SEQUENCE VPKPRIKIID FGLAHKIDFG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANVSA VNYEFEDEYF SNTSALAKDF DATA SEQUENCE IRRLLVKDPK KRMTIQDSLQ HPWIKPXXXX XXXXXXXXXP QFE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.258 174.700 -0.736 0.000 1.109 2 T CA 0.000 61.867 62.100 -0.388 0.000 1.349 2 T CB 0.000 68.694 68.868 -0.290 0.000 0.612 3 V N 4.283 123.854 119.914 -0.571 0.000 2.834 3 V HA 0.702 4.865 4.120 0.071 0.000 0.301 3 V C -0.239 175.442 176.094 -0.688 0.000 1.066 3 V CA -0.243 61.726 62.300 -0.552 0.000 1.052 3 V CB 0.687 32.359 31.823 -0.251 0.000 1.021 3 V HN 0.784 nan 8.190 nan 0.000 0.480 4 F N 0.894 120.802 119.950 -0.071 0.000 2.639 4 F HA 0.606 5.172 4.527 0.066 0.000 0.339 4 F C 0.625 176.348 175.800 -0.127 0.000 1.071 4 F CA -1.453 56.480 58.000 -0.113 0.000 0.994 4 F CB 0.810 39.748 39.000 -0.104 0.000 1.341 4 F HN 0.235 nan 8.300 nan 0.000 0.498 5 R N 0.958 121.446 120.500 -0.019 0.000 2.473 5 R HA 0.033 4.415 4.340 0.071 0.000 0.315 5 R C -0.032 176.291 176.300 0.038 0.000 0.972 5 R CA 0.252 56.260 56.100 -0.153 0.000 1.047 5 R CB -0.018 29.918 30.300 -0.607 0.000 0.932 5 R HN 0.703 nan 8.270 nan 0.000 0.411 6 Q N 1.447 121.298 119.800 0.085 0.000 2.220 6 Q HA 0.040 4.423 4.340 0.071 0.000 0.205 6 Q C -0.329 175.784 176.000 0.187 0.000 0.865 6 Q CA 0.033 55.921 55.803 0.141 0.000 0.960 6 Q CB 0.658 29.450 28.738 0.089 0.000 1.097 6 Q HN 0.563 nan 8.270 nan 0.000 0.493 7 E N 1.311 121.661 120.200 0.250 0.000 2.408 7 E HA 0.005 4.397 4.350 0.071 0.000 0.259 7 E C -0.136 176.663 176.600 0.331 0.000 1.110 7 E CA -0.291 56.298 56.400 0.314 0.000 0.929 7 E CB 0.467 30.430 29.700 0.439 0.000 0.971 7 E HN 0.046 nan 8.360 nan 0.000 0.438 8 N N 1.423 120.265 118.700 0.237 0.000 2.468 8 N HA -0.057 4.726 4.740 0.071 0.000 0.265 8 N C 0.785 176.368 175.510 0.122 0.000 1.199 8 N CA 0.090 53.230 53.050 0.151 0.000 0.928 8 N CB 1.195 39.739 38.487 0.096 0.000 1.059 8 N HN 0.229 nan 8.380 nan 0.000 0.467 9 V N 3.709 123.602 119.914 -0.035 0.000 2.282 9 V HA -0.278 3.885 4.120 0.071 0.000 0.249 9 V C 1.474 177.592 176.094 0.041 0.000 1.057 9 V CA 1.942 64.108 62.300 -0.223 0.000 1.032 9 V CB -0.541 31.126 31.823 -0.260 0.000 0.645 9 V HN 0.657 nan 8.190 nan 0.000 0.447 10 D N -0.291 120.147 120.400 0.062 0.000 2.311 10 D HA -0.144 4.539 4.640 0.071 0.000 0.212 10 D C 1.685 177.992 176.300 0.012 0.000 0.972 10 D CA 0.840 54.880 54.000 0.067 0.000 0.887 10 D CB -0.261 40.571 40.800 0.052 0.000 0.915 10 D HN 0.457 nan 8.370 nan 0.000 0.497 11 D N -1.366 119.014 120.400 -0.035 0.000 2.312 11 D HA -0.096 4.587 4.640 0.071 0.000 0.211 11 D C 0.911 176.918 176.300 -0.487 0.000 0.964 11 D CA 0.798 54.637 54.000 -0.268 0.000 0.877 11 D CB 0.090 40.662 40.800 -0.380 0.000 0.924 11 D HN 0.413 nan 8.370 nan 0.000 0.515 12 Y N -2.202 118.107 120.300 0.014 0.000 2.423 12 Y HA 0.232 4.825 4.550 0.071 0.000 0.257 12 Y C -0.164 175.567 175.900 -0.281 0.000 1.087 12 Y CA -0.251 57.800 58.100 -0.082 0.000 1.258 12 Y CB 0.670 39.125 38.460 -0.007 0.000 1.237 12 Y HN -0.189 nan 8.280 nan 0.000 0.517 13 Y N 0.145 120.496 120.300 0.085 0.000 2.512 13 Y HA 0.417 5.010 4.550 0.072 0.000 0.348 13 Y C -0.655 175.276 175.900 0.051 0.000 0.990 13 Y CA -1.648 56.495 58.100 0.073 0.000 1.033 13 Y CB 1.492 39.980 38.460 0.048 0.000 1.259 13 Y HN -0.194 nan 8.280 nan 0.000 0.461 14 D N 1.319 121.843 120.400 0.207 0.000 2.192 14 D HA 0.299 4.981 4.640 0.071 0.000 0.246 14 D C -0.429 175.970 176.300 0.165 0.000 1.042 14 D CA -0.244 53.843 54.000 0.144 0.000 0.847 14 D CB 1.970 42.823 40.800 0.088 0.000 1.186 14 D HN 0.589 nan 8.370 nan 0.000 0.461 15 T N -1.145 113.490 114.554 0.136 0.000 2.934 15 T HA 0.728 5.121 4.350 0.071 0.000 0.283 15 T C 0.536 175.288 174.700 0.087 0.000 1.005 15 T CA -0.647 61.531 62.100 0.130 0.000 1.041 15 T CB 2.153 71.101 68.868 0.133 0.000 1.042 15 T HN 0.372 nan 8.240 nan 0.000 0.505 16 G N 0.107 108.956 108.800 0.081 0.000 3.366 16 G HA2 0.422 4.424 3.960 0.071 0.000 0.179 16 G HA3 0.422 4.424 3.960 0.071 0.000 0.179 16 G C -0.570 174.358 174.900 0.046 0.000 1.143 16 G CA -0.704 44.429 45.100 0.056 0.000 0.810 16 G HN 0.967 nan 8.290 nan 0.000 0.697 17 E N 0.872 121.099 120.200 0.044 0.000 2.452 17 E HA 0.075 4.467 4.350 0.071 0.000 0.261 17 E C -0.211 176.415 176.600 0.044 0.000 0.987 17 E CA 0.053 56.476 56.400 0.038 0.000 0.926 17 E CB 0.521 30.244 29.700 0.037 0.000 0.934 17 E HN 0.328 nan 8.360 nan 0.000 0.452 18 E N 3.806 124.026 120.200 0.033 0.000 2.324 18 E HA 0.007 4.400 4.350 0.071 0.000 0.271 18 E C 0.479 177.107 176.600 0.046 0.000 1.028 18 E CA -0.115 56.308 56.400 0.037 0.000 0.890 18 E CB 0.621 30.332 29.700 0.020 0.000 1.004 18 E HN 0.623 nan 8.360 nan 0.000 0.431 19 L N 3.462 124.721 121.223 0.059 0.000 2.354 19 L HA 0.333 4.715 4.340 0.071 0.000 0.212 19 L C 1.046 177.949 176.870 0.055 0.000 1.091 19 L CA 0.541 55.417 54.840 0.060 0.000 0.828 19 L CB 0.233 42.334 42.059 0.069 0.000 0.973 19 L HN 0.718 nan 8.230 nan 0.000 0.461 20 G N -1.047 107.785 108.800 0.053 0.000 2.315 20 G HA2 0.390 4.393 3.960 0.071 0.000 0.294 20 G HA3 0.390 4.393 3.960 0.071 0.000 0.294 20 G C -1.563 173.362 174.900 0.041 0.000 1.300 20 G CA 0.068 45.193 45.100 0.042 0.000 0.843 20 G HN 0.033 nan 8.290 nan 0.000 0.527 21 S N -1.781 113.934 115.700 0.025 0.000 2.615 21 S HA 0.943 5.456 4.470 0.071 0.000 0.269 21 S C -0.059 174.542 174.600 0.003 0.000 1.161 21 S CA 0.160 58.373 58.200 0.023 0.000 0.817 21 S CB 1.554 64.761 63.200 0.012 0.000 1.131 21 S HN 2.337 nan 8.310 nan 0.000 0.467 22 G N -0.208 108.594 108.800 0.002 0.000 3.022 22 G HA2 0.562 4.565 3.960 0.071 0.000 0.284 22 G HA3 0.562 4.565 3.960 0.071 0.000 0.284 22 G C 0.466 175.317 174.900 -0.081 0.000 1.375 22 G CA -0.239 44.843 45.100 -0.030 0.000 0.902 22 G HN 0.934 nan 8.290 nan 0.000 0.538 23 V N -0.566 119.244 119.914 -0.174 0.000 2.282 23 V HA -0.096 4.067 4.120 0.071 0.000 0.249 23 V C 1.578 177.366 176.094 -0.510 0.000 1.057 23 V CA 1.789 63.836 62.300 -0.422 0.000 1.032 23 V CB -0.617 30.829 31.823 -0.628 0.000 0.645 23 V HN 0.476 nan 8.190 nan 0.000 0.447 24 F N -0.724 119.247 119.950 0.035 0.000 2.735 24 F HA 0.715 5.283 4.527 0.069 0.000 0.308 24 F C 0.428 176.260 175.800 0.053 0.000 1.112 24 F CA -0.185 57.839 58.000 0.041 0.000 1.235 24 F CB 0.074 39.098 39.000 0.041 0.000 1.027 24 F HN 0.065 nan 8.300 nan 0.000 0.528 25 A N 0.131 123.053 122.820 0.170 0.000 2.475 25 A HA 0.831 5.193 4.320 0.071 0.000 0.301 25 A C -1.584 176.070 177.584 0.117 0.000 1.059 25 A CA -0.812 51.317 52.037 0.153 0.000 0.710 25 A CB 1.952 21.030 19.000 0.131 0.000 1.288 25 A HN -0.041 nan 8.150 nan 0.000 0.408 26 V N 2.017 122.022 119.914 0.151 0.000 2.709 26 V HA 0.703 4.865 4.120 0.071 0.000 0.308 26 V C -1.334 174.880 176.094 0.201 0.000 1.062 26 V CA -0.430 61.940 62.300 0.117 0.000 0.901 26 V CB 2.054 33.898 31.823 0.035 0.000 1.003 26 V HN 0.883 nan 8.190 nan 0.000 0.425 27 V N 6.957 126.960 119.914 0.149 0.000 2.448 27 V HA 0.616 4.779 4.120 0.071 0.000 0.295 27 V C -0.247 175.937 176.094 0.151 0.000 1.025 27 V CA -0.792 61.610 62.300 0.171 0.000 0.859 27 V CB 1.745 33.637 31.823 0.114 0.000 0.988 27 V HN 0.853 nan 8.190 nan 0.000 0.431 28 K N 3.132 123.654 120.400 0.203 0.000 2.324 28 K HA 0.496 4.859 4.320 0.071 0.000 0.253 28 K C -0.609 176.078 176.600 0.145 0.000 0.932 28 K CA -0.987 55.396 56.287 0.159 0.000 0.799 28 K CB 2.964 35.573 32.500 0.181 0.000 1.154 28 K HN 0.532 nan 8.250 nan 0.000 0.425 29 K N 1.695 122.160 120.400 0.109 0.000 2.436 29 K HA 0.100 4.463 4.320 0.071 0.000 0.275 29 K C -0.232 176.446 176.600 0.130 0.000 0.999 29 K CA -0.085 56.265 56.287 0.104 0.000 0.980 29 K CB 0.296 32.841 32.500 0.075 0.000 0.919 29 K HN 0.821 nan 8.250 nan 0.000 0.484 30 C N 1.609 121.004 119.300 0.159 0.000 3.236 30 C HA 0.733 5.235 4.460 0.071 0.000 0.312 30 C C -1.174 173.976 174.990 0.265 0.000 1.374 30 C CA -1.270 57.878 59.018 0.216 0.000 1.455 30 C CB 1.569 29.445 27.740 0.228 0.000 1.834 30 C HN 1.026 nan 8.230 nan 0.000 0.460 31 R N 0.996 121.675 120.500 0.297 0.000 2.532 31 R HA 0.472 4.855 4.340 0.071 0.000 0.297 31 R C -0.763 175.674 176.300 0.229 0.000 0.984 31 R CA -0.039 56.203 56.100 0.237 0.000 0.884 31 R CB 1.551 31.920 30.300 0.115 0.000 1.182 31 R HN 0.984 nan 8.270 nan 0.000 0.442 32 E N 3.000 123.304 120.200 0.173 0.000 2.360 32 E HA 0.022 4.414 4.350 0.071 0.000 0.269 32 E C 0.194 176.733 176.600 -0.102 0.000 1.022 32 E CA 0.036 56.310 56.400 -0.210 0.000 0.887 32 E CB 1.047 30.686 29.700 -0.102 0.000 0.990 32 E HN 0.527 nan 8.360 nan 0.000 0.426 33 K N 1.343 121.653 120.400 -0.150 0.000 2.097 33 K HA -0.111 4.251 4.320 0.071 0.000 0.205 33 K C 1.958 178.543 176.600 -0.025 0.000 1.050 33 K CA 1.480 57.732 56.287 -0.057 0.000 0.938 33 K CB 0.056 32.520 32.500 -0.061 0.000 0.718 33 K HN 0.483 nan 8.250 nan 0.000 0.442 34 S N -0.084 115.606 115.700 -0.017 0.000 2.489 34 S HA -0.068 4.444 4.470 0.071 0.000 0.228 34 S C 1.778 176.393 174.600 0.025 0.000 0.995 34 S CA 1.245 59.456 58.200 0.019 0.000 0.934 34 S CB -0.120 63.109 63.200 0.048 0.000 0.771 34 S HN 0.390 nan 8.310 nan 0.000 0.522 35 T N -4.598 109.971 114.554 0.025 0.000 2.993 35 T HA 0.527 4.919 4.350 0.071 0.000 0.260 35 T C 1.586 176.300 174.700 0.022 0.000 0.939 35 T CA 0.667 62.789 62.100 0.037 0.000 0.886 35 T CB -0.039 68.871 68.868 0.070 0.000 1.209 35 T HN 1.105 nan 8.240 nan 0.000 0.518 36 G N 1.879 110.690 108.800 0.018 0.000 2.189 36 G HA2 -0.227 3.775 3.960 0.071 0.000 0.267 36 G HA3 -0.227 3.775 3.960 0.071 0.000 0.267 36 G C -0.020 174.877 174.900 -0.004 0.000 0.975 36 G CA 0.460 45.565 45.100 0.009 0.000 0.644 36 G HN 0.677 nan 8.290 nan 0.000 0.537 37 L N 0.212 121.435 121.223 -0.000 0.000 2.395 37 L HA 0.458 4.840 4.340 0.071 0.000 0.269 37 L C 0.901 177.670 176.870 -0.168 0.000 1.133 37 L CA -0.416 54.357 54.840 -0.111 0.000 0.812 37 L CB 0.919 42.892 42.059 -0.144 0.000 1.125 37 L HN 0.232 nan 8.230 nan 0.000 0.452 38 Q N 1.619 121.216 119.800 -0.338 0.000 2.235 38 Q HA 0.540 4.923 4.340 0.071 0.000 0.256 38 Q C -1.603 174.040 176.000 -0.594 0.000 0.951 38 Q CA -0.485 55.171 55.803 -0.244 0.000 0.890 38 Q CB 2.107 30.778 28.738 -0.112 0.000 1.279 38 Q HN 0.357 nan 8.270 nan 0.000 0.444 39 Y N -0.747 119.587 120.300 0.056 0.000 2.677 39 Y HA 0.650 5.242 4.550 0.071 0.000 0.334 39 Y C -0.754 175.165 175.900 0.031 0.000 1.154 39 Y CA -1.239 56.880 58.100 0.031 0.000 1.070 39 Y CB 1.688 40.172 38.460 0.040 0.000 1.294 39 Y HN 0.621 nan 8.280 nan 0.000 0.475 40 A N 0.803 123.744 122.820 0.203 0.000 2.273 40 A HA 0.791 5.154 4.320 0.071 0.000 0.315 40 A C -0.916 176.709 177.584 0.068 0.000 1.256 40 A CA -0.484 51.626 52.037 0.122 0.000 0.851 40 A CB -0.096 18.964 19.000 0.100 0.000 1.172 40 A HN 0.796 nan 8.150 nan 0.000 0.508 41 A N 3.066 125.909 122.820 0.039 0.000 2.260 41 A HA 0.541 4.903 4.320 0.071 0.000 0.312 41 A C 0.182 177.737 177.584 -0.049 0.000 1.321 41 A CA -0.461 51.507 52.037 -0.116 0.000 0.928 41 A CB 0.092 18.966 19.000 -0.210 0.000 1.158 41 A HN 0.761 nan 8.150 nan 0.000 0.542 42 K N 3.479 123.810 120.400 -0.115 0.000 2.264 42 K HA 0.440 4.803 4.320 0.071 0.000 0.277 42 K C -1.612 174.930 176.600 -0.096 0.000 1.067 42 K CA -0.269 56.017 56.287 -0.003 0.000 0.900 42 K CB 0.215 32.723 32.500 0.013 0.000 1.124 42 K HN 0.493 nan 8.250 nan 0.000 0.469 43 F N 5.842 125.794 119.950 0.003 0.000 2.390 43 F HA 0.338 4.907 4.527 0.071 0.000 0.361 43 F C 0.249 176.068 175.800 0.031 0.000 1.124 43 F CA -0.565 57.440 58.000 0.008 0.000 1.149 43 F CB 0.634 39.641 39.000 0.012 0.000 1.160 43 F HN 0.267 nan 8.300 nan 0.000 0.501 44 I N 3.765 124.421 120.570 0.144 0.000 2.336 44 I HA 0.242 4.455 4.170 0.071 0.000 0.292 44 I C -0.011 176.180 176.117 0.123 0.000 0.991 44 I CA -1.218 60.159 61.300 0.129 0.000 1.227 44 I CB 1.435 39.478 38.000 0.072 0.000 1.366 44 I HN 0.325 nan 8.210 nan 0.000 0.466 45 K N 6.609 127.092 120.400 0.138 0.000 2.379 45 K HA 0.178 4.541 4.320 0.071 0.000 0.284 45 K C -0.398 176.203 176.600 0.002 0.000 1.044 45 K CA 0.079 56.419 56.287 0.088 0.000 0.974 45 K CB 0.450 33.022 32.500 0.120 0.000 0.962 45 K HN 0.364 nan 8.250 nan 0.000 0.474 46 K N 3.302 123.706 120.400 0.006 0.000 2.202 46 K HA 0.202 4.564 4.320 0.071 0.000 0.264 46 K C -0.025 176.532 176.600 -0.072 0.000 1.010 46 K CA -0.488 55.786 56.287 -0.021 0.000 0.940 46 K CB 0.694 33.204 32.500 0.016 0.000 0.983 46 K HN 0.484 nan 8.250 nan 0.000 0.475 47 R N 1.942 122.388 120.500 -0.090 0.000 2.537 47 R HA 0.046 4.428 4.340 0.071 0.000 0.280 47 R C 1.105 177.375 176.300 -0.051 0.000 1.058 47 R CA -0.082 55.960 56.100 -0.098 0.000 1.057 47 R CB 0.543 30.788 30.300 -0.092 0.000 0.973 47 R HN 0.478 nan 8.270 nan 0.000 0.438 48 R N 0.612 121.084 120.500 -0.046 0.000 2.200 48 R HA -0.016 4.366 4.340 0.071 0.000 0.208 48 R C 0.972 177.261 176.300 -0.019 0.000 1.033 48 R CA 1.068 57.154 56.100 -0.023 0.000 1.000 48 R CB 0.234 30.525 30.300 -0.015 0.000 0.906 48 R HN 0.775 nan 8.270 nan 0.000 0.462 49 T N -4.008 110.530 114.554 -0.026 0.000 2.716 49 T HA 0.329 4.722 4.350 0.071 0.000 0.286 49 T C 0.761 175.446 174.700 -0.025 0.000 1.052 49 T CA -0.845 61.242 62.100 -0.021 0.000 1.024 49 T CB 2.286 71.144 68.868 -0.017 0.000 1.349 49 T HN -0.235 nan 8.240 nan 0.000 0.525 50 K N 0.242 120.630 120.400 -0.020 0.000 2.076 50 K HA -0.002 4.360 4.320 0.071 0.000 0.204 50 K C 2.323 178.909 176.600 -0.022 0.000 1.051 50 K CA 1.473 57.748 56.287 -0.020 0.000 0.949 50 K CB -0.193 32.298 32.500 -0.016 0.000 0.726 50 K HN 0.706 nan 8.250 nan 0.000 0.443 51 S N 0.030 115.717 115.700 -0.021 0.000 2.558 51 S HA 0.029 4.541 4.470 0.071 0.000 0.217 51 S C 0.910 175.496 174.600 -0.023 0.000 0.975 51 S CA -0.357 57.831 58.200 -0.020 0.000 0.912 51 S CB 0.209 63.399 63.200 -0.017 0.000 0.776 51 S HN 0.037 nan 8.310 nan 0.000 0.526 52 S N 2.281 117.963 115.700 -0.030 0.000 2.566 52 S HA 0.150 4.663 4.470 0.071 0.000 0.280 52 S C 1.533 176.106 174.600 -0.044 0.000 1.343 52 S CA -0.445 57.734 58.200 -0.035 0.000 1.036 52 S CB 0.517 63.689 63.200 -0.047 0.000 0.866 52 S HN 0.635 nan 8.310 nan 0.000 0.526 53 R N 2.930 123.413 120.500 -0.028 0.000 2.282 53 R HA 0.253 4.636 4.340 0.071 0.000 0.195 53 R C 0.018 176.296 176.300 -0.036 0.000 0.909 53 R CA 0.111 56.207 56.100 -0.008 0.000 1.039 53 R CB -0.578 29.746 30.300 0.039 0.000 1.015 53 R HN 0.415 nan 8.270 nan 0.000 0.513 54 R N 1.177 121.636 120.500 -0.069 0.000 2.490 54 R HA 0.466 4.849 4.340 0.071 0.000 0.280 54 R C 0.161 176.135 176.300 -0.544 0.000 1.077 54 R CA 1.503 57.502 56.100 -0.167 0.000 1.065 54 R CB 0.613 30.910 30.300 -0.004 0.000 1.003 54 R HN 0.547 nan 8.270 nan 0.000 0.470 55 G N 0.197 108.225 108.800 -1.286 0.000 2.795 55 G HA2 -0.191 3.811 3.960 0.071 0.000 0.664 55 G HA3 -0.191 3.811 3.960 0.071 0.000 0.664 55 G C -1.177 173.209 174.900 -0.857 0.000 1.381 55 G CA -0.632 43.901 45.100 -0.945 0.000 0.853 55 G HN 0.504 nan 8.290 nan 0.000 0.545 56 V N 0.953 120.628 119.914 -0.397 0.000 2.483 56 V HA 0.664 4.827 4.120 0.071 0.000 0.295 56 V C 1.187 177.224 176.094 -0.095 0.000 1.035 56 V CA 0.101 62.296 62.300 -0.175 0.000 0.896 56 V CB 1.420 33.227 31.823 -0.028 0.000 0.986 56 V HN 1.768 nan 8.190 nan 0.000 0.447 57 S N 4.340 120.005 115.700 -0.057 0.000 2.568 57 S HA 0.122 4.634 4.470 0.071 0.000 0.282 57 S C 1.126 175.727 174.600 0.001 0.000 1.338 57 S CA -0.024 58.159 58.200 -0.028 0.000 1.045 57 S CB 0.625 63.819 63.200 -0.011 0.000 0.873 57 S HN 0.747 nan 8.310 nan 0.000 0.516 58 R N 1.204 121.708 120.500 0.008 0.000 2.105 58 R HA -0.157 4.225 4.340 0.071 0.000 0.239 58 R C 2.282 178.605 176.300 0.038 0.000 1.135 58 R CA 1.923 58.043 56.100 0.032 0.000 0.967 58 R CB -0.417 29.895 30.300 0.021 0.000 0.861 58 R HN 0.949 nan 8.270 nan 0.000 0.442 59 E N -0.032 120.182 120.200 0.023 0.000 2.058 59 E HA -0.220 4.172 4.350 0.071 0.000 0.194 59 E C 1.081 177.696 176.600 0.027 0.000 0.997 59 E CA 1.802 58.216 56.400 0.024 0.000 0.801 59 E CB 0.017 29.730 29.700 0.021 0.000 0.746 59 E HN 0.365 nan 8.360 nan 0.000 0.450 60 D N 0.111 120.529 120.400 0.029 0.000 2.144 60 D HA -0.108 4.574 4.640 0.071 0.000 0.200 60 D C 1.983 178.303 176.300 0.034 0.000 0.978 60 D CA 0.799 54.818 54.000 0.031 0.000 0.833 60 D CB -0.089 40.739 40.800 0.047 0.000 0.961 60 D HN 0.310 nan 8.370 nan 0.000 0.470 61 I N 0.885 121.483 120.570 0.047 0.000 2.202 61 I HA -0.199 4.013 4.170 0.071 0.000 0.242 61 I C 2.165 178.328 176.117 0.076 0.000 1.091 61 I CA 1.034 62.367 61.300 0.056 0.000 1.368 61 I CB -0.202 37.843 38.000 0.074 0.000 1.058 61 I HN -0.042 nan 8.210 nan 0.000 0.410 62 E N 0.467 120.733 120.200 0.111 0.000 2.153 62 E HA -0.244 4.148 4.350 0.071 0.000 0.194 62 E C 2.269 178.910 176.600 0.068 0.000 0.988 62 E CA 0.792 57.278 56.400 0.143 0.000 0.811 62 E CB -0.096 29.668 29.700 0.108 0.000 0.746 62 E HN 0.335 nan 8.360 nan 0.000 0.466 63 R N 1.219 121.731 120.500 0.020 0.000 2.073 63 R HA -0.195 4.188 4.340 0.071 0.000 0.234 63 R C 2.259 178.548 176.300 -0.019 0.000 1.134 63 R CA 1.720 57.804 56.100 -0.028 0.000 0.952 63 R CB -0.055 30.181 30.300 -0.105 0.000 0.850 63 R HN 0.139 nan 8.270 nan 0.000 0.433 64 E N -0.203 119.998 120.200 0.001 0.000 2.077 64 E HA -0.167 4.225 4.350 0.071 0.000 0.193 64 E C 1.841 178.438 176.600 -0.005 0.000 0.989 64 E CA 1.622 58.037 56.400 0.026 0.000 0.800 64 E CB 0.078 29.805 29.700 0.045 0.000 0.746 64 E HN 0.211 nan 8.360 nan 0.000 0.452 65 V N 0.643 120.547 119.914 -0.016 0.000 2.343 65 V HA -0.242 3.921 4.120 0.071 0.000 0.247 65 V C 2.402 178.482 176.094 -0.023 0.000 1.051 65 V CA 1.967 64.238 62.300 -0.048 0.000 1.036 65 V CB -0.444 31.344 31.823 -0.059 0.000 0.654 65 V HN 0.265 nan 8.190 nan 0.000 0.451 66 S N -0.271 115.434 115.700 0.007 0.000 2.383 66 S HA -0.050 4.462 4.470 0.071 0.000 0.227 66 S C 1.866 176.446 174.600 -0.033 0.000 1.026 66 S CA 1.406 59.606 58.200 -0.000 0.000 0.981 66 S CB -0.262 62.944 63.200 0.010 0.000 0.818 66 S HN 0.496 nan 8.310 nan 0.000 0.472 67 I N 1.199 121.742 120.570 -0.045 0.000 2.202 67 I HA -0.152 4.060 4.170 0.071 0.000 0.242 67 I C 2.086 178.103 176.117 -0.167 0.000 1.091 67 I CA 1.064 62.318 61.300 -0.077 0.000 1.368 67 I CB -0.375 37.608 38.000 -0.029 0.000 1.058 67 I HN 0.224 nan 8.210 nan 0.000 0.410 68 L N 0.622 121.724 121.223 -0.201 0.000 2.079 68 L HA -0.240 4.142 4.340 0.071 0.000 0.210 68 L C 2.511 179.292 176.870 -0.149 0.000 1.081 68 L CA 1.529 56.213 54.840 -0.261 0.000 0.752 68 L CB -0.522 41.425 42.059 -0.187 0.000 0.896 68 L HN 0.189 nan 8.230 nan 0.000 0.433 69 K N -0.146 120.199 120.400 -0.092 0.000 2.209 69 K HA -0.189 4.174 4.320 0.071 0.000 0.204 69 K C 1.826 178.403 176.600 -0.038 0.000 1.048 69 K CA 1.191 57.445 56.287 -0.056 0.000 0.940 69 K CB -0.067 32.412 32.500 -0.035 0.000 0.729 69 K HN 0.444 nan 8.250 nan 0.000 0.451 70 E N 0.394 120.567 120.200 -0.044 0.000 2.285 70 E HA -0.012 4.381 4.350 0.071 0.000 0.194 70 E C 0.303 176.927 176.600 0.040 0.000 0.997 70 E CA 0.271 56.663 56.400 -0.014 0.000 0.845 70 E CB 0.155 29.835 29.700 -0.033 0.000 0.782 70 E HN 0.247 nan 8.360 nan 0.000 0.491 71 I N 1.533 122.115 120.570 0.019 0.000 2.395 71 I HA 0.088 4.301 4.170 0.071 0.000 0.289 71 I C -0.165 175.997 176.117 0.076 0.000 1.023 71 I CA -0.121 61.248 61.300 0.115 0.000 1.350 71 I CB 0.973 38.946 38.000 -0.046 0.000 1.409 71 I HN -0.110 nan 8.210 nan 0.000 0.507 72 Q N 6.427 126.276 119.800 0.081 0.000 2.444 72 Q HA 0.370 4.752 4.340 0.071 0.000 0.239 72 Q C -1.524 174.318 176.000 -0.263 0.000 0.853 72 Q CA -0.410 55.362 55.803 -0.051 0.000 0.856 72 Q CB 0.693 29.435 28.738 0.007 0.000 1.413 72 Q HN 0.680 nan 8.270 nan 0.000 0.437 73 H N 3.730 122.550 119.070 -0.416 0.000 3.112 73 H HA 0.279 4.878 4.556 0.072 0.000 0.347 73 H C -2.493 172.694 175.328 -0.235 0.000 1.188 73 H CA -1.629 54.114 56.048 -0.508 0.000 1.240 73 H CB 2.282 31.429 29.762 -1.026 0.000 1.920 73 H HN 0.350 nan 8.280 nan 0.000 0.535 74 P HA -0.058 nan 4.420 nan 0.000 0.219 74 P C 0.108 177.405 177.300 -0.006 0.000 1.146 74 P CA 1.445 64.416 63.100 -0.214 0.000 0.808 74 P CB 0.235 31.764 31.700 -0.284 0.000 0.779 75 N N -1.502 117.338 118.700 0.233 0.000 2.251 75 N HA 0.149 4.931 4.740 0.071 0.000 0.217 75 N C -0.745 174.880 175.510 0.191 0.000 1.124 75 N CA -0.133 53.048 53.050 0.219 0.000 0.843 75 N CB 0.481 39.113 38.487 0.241 0.000 1.024 75 N HN -0.056 nan 8.380 nan 0.000 0.501 76 V N 1.112 121.133 119.914 0.179 0.000 2.971 76 V HA 0.408 4.570 4.120 0.071 0.000 0.309 76 V C 0.004 176.177 176.094 0.131 0.000 1.130 76 V CA -1.381 61.037 62.300 0.197 0.000 0.964 76 V CB 2.080 34.046 31.823 0.238 0.000 1.029 76 V HN 0.069 nan 8.190 nan 0.000 0.427 77 I N 0.297 120.967 120.570 0.167 0.000 2.779 77 I HA 0.609 4.821 4.170 0.071 0.000 0.285 77 I C 0.429 176.574 176.117 0.046 0.000 1.134 77 I CA 0.212 61.578 61.300 0.110 0.000 1.398 77 I CB 1.141 39.228 38.000 0.145 0.000 1.404 77 I HN 0.774 nan 8.210 nan 0.000 0.587 78 T N 5.531 120.115 114.554 0.050 0.000 2.824 78 T HA 0.474 4.867 4.350 0.071 0.000 0.280 78 T C -0.605 174.131 174.700 0.059 0.000 0.995 78 T CA -0.813 61.307 62.100 0.034 0.000 1.009 78 T CB 1.341 70.233 68.868 0.040 0.000 0.955 78 T HN 0.606 nan 8.240 nan 0.000 0.452 79 L N 4.941 126.173 121.223 0.014 0.000 2.367 79 L HA 0.322 4.705 4.340 0.071 0.000 0.275 79 L C 1.250 178.147 176.870 0.044 0.000 1.129 79 L CA 0.274 55.117 54.840 0.006 0.000 0.839 79 L CB 0.327 42.351 42.059 -0.059 0.000 1.133 79 L HN 0.939 nan 8.230 nan 0.000 0.453 80 H N 3.946 122.966 119.070 -0.083 0.000 2.379 80 H HA 0.314 4.912 4.556 0.070 0.000 0.308 80 H C -0.301 174.940 175.328 -0.144 0.000 1.047 80 H CA 0.467 56.441 56.048 -0.123 0.000 1.371 80 H CB 0.848 30.422 29.762 -0.315 0.000 1.449 80 H HN 0.694 nan 8.280 nan 0.000 0.564 81 E N 0.191 120.252 120.200 -0.231 0.000 2.407 81 E HA 0.343 4.735 4.350 0.071 0.000 0.279 81 E C -1.623 174.834 176.600 -0.239 0.000 1.012 81 E CA -0.681 55.548 56.400 -0.286 0.000 0.800 81 E CB 3.401 32.963 29.700 -0.229 0.000 1.276 81 E HN -0.049 nan 8.360 nan 0.000 0.452 82 V N 1.936 121.659 119.914 -0.319 0.000 2.588 82 V HA 0.462 4.624 4.120 0.071 0.000 0.304 82 V C -1.302 174.569 176.094 -0.371 0.000 1.042 82 V CA -0.758 61.321 62.300 -0.368 0.000 0.877 82 V CB 0.941 32.370 31.823 -0.656 0.000 0.996 82 V HN 0.559 nan 8.190 nan 0.000 0.425 83 Y N 2.164 122.324 120.300 -0.233 0.000 2.621 83 Y HA 0.760 5.352 4.550 0.070 0.000 0.334 83 Y C 0.377 176.243 175.900 -0.056 0.000 1.074 83 Y CA -0.869 57.174 58.100 -0.096 0.000 1.149 83 Y CB 1.935 40.339 38.460 -0.094 0.000 1.302 83 Y HN 0.783 nan 8.280 nan 0.000 0.501 84 E N 0.245 120.576 120.200 0.218 0.000 2.412 84 E HA 0.578 4.971 4.350 0.071 0.000 0.279 84 E C -1.828 174.868 176.600 0.161 0.000 0.984 84 E CA -1.102 55.403 56.400 0.175 0.000 0.788 84 E CB 2.384 32.230 29.700 0.244 0.000 1.277 84 E HN 0.639 nan 8.360 nan 0.000 0.455 85 N N 0.180 118.959 118.700 0.131 0.000 3.387 85 N HA 0.293 5.075 4.740 0.071 0.000 0.322 85 N C 0.167 175.731 175.510 0.090 0.000 1.588 85 N CA -0.855 52.262 53.050 0.111 0.000 0.778 85 N CB 0.283 38.838 38.487 0.113 0.000 1.883 85 N HN 0.283 nan 8.380 nan 0.000 0.628 86 K N -0.583 119.861 120.400 0.073 0.000 2.152 86 K HA -0.066 4.296 4.320 0.071 0.000 0.206 86 K C 1.345 177.979 176.600 0.056 0.000 1.048 86 K CA 2.215 58.535 56.287 0.057 0.000 0.933 86 K CB -0.833 31.694 32.500 0.045 0.000 0.721 86 K HN 0.884 nan 8.250 nan 0.000 0.447 87 T N -2.463 112.132 114.554 0.069 0.000 3.023 87 T HA 0.098 4.490 4.350 0.071 0.000 0.249 87 T C 0.396 175.145 174.700 0.082 0.000 1.050 87 T CA -0.111 62.029 62.100 0.066 0.000 1.088 87 T CB 0.529 69.438 68.868 0.067 0.000 0.946 87 T HN -0.102 nan 8.240 nan 0.000 0.480 88 D N 0.526 120.990 120.400 0.106 0.000 2.661 88 D HA 0.508 5.190 4.640 0.071 0.000 0.228 88 D C -1.349 175.007 176.300 0.093 0.000 1.183 88 D CA -0.469 53.603 54.000 0.121 0.000 0.844 88 D CB 3.155 44.080 40.800 0.208 0.000 1.555 88 D HN 0.017 nan 8.370 nan 0.000 0.453 89 V N 1.670 121.617 119.914 0.054 0.000 2.472 89 V HA 0.440 4.602 4.120 0.071 0.000 0.290 89 V C -0.010 176.015 176.094 -0.115 0.000 1.037 89 V CA -0.582 61.707 62.300 -0.019 0.000 0.908 89 V CB 1.395 33.187 31.823 -0.051 0.000 0.985 89 V HN 0.354 nan 8.190 nan 0.000 0.454 90 I N 5.620 126.067 120.570 -0.205 0.000 2.382 90 I HA 0.378 4.590 4.170 0.071 0.000 0.285 90 I C -0.751 175.166 176.117 -0.333 0.000 1.007 90 I CA -0.232 60.830 61.300 -0.398 0.000 1.142 90 I CB 1.439 39.084 38.000 -0.591 0.000 1.289 90 I HN 0.321 nan 8.210 nan 0.000 0.453 91 L N 7.165 128.204 121.223 -0.307 0.000 2.260 91 L HA 0.369 4.752 4.340 0.071 0.000 0.289 91 L C -0.158 176.582 176.870 -0.216 0.000 1.057 91 L CA -0.150 54.545 54.840 -0.242 0.000 0.811 91 L CB 0.553 42.509 42.059 -0.173 0.000 1.184 91 L HN 0.374 nan 8.230 nan 0.000 0.429 92 I N 5.630 126.077 120.570 -0.205 0.000 2.294 92 I HA 0.209 4.422 4.170 0.071 0.000 0.295 92 I C 0.154 176.236 176.117 -0.059 0.000 1.098 92 I CA 0.007 61.187 61.300 -0.200 0.000 1.277 92 I CB -0.141 37.684 38.000 -0.293 0.000 1.434 92 I HN 0.430 nan 8.210 nan 0.000 0.498 93 L N 4.640 125.880 121.223 0.028 0.000 2.344 93 L HA 0.410 4.793 4.340 0.071 0.000 0.272 93 L C 0.868 177.880 176.870 0.236 0.000 1.035 93 L CA -0.878 54.026 54.840 0.107 0.000 0.807 93 L CB 1.257 43.365 42.059 0.082 0.000 1.237 93 L HN 0.519 nan 8.230 nan 0.000 0.442 94 E N 1.611 121.938 120.200 0.212 0.000 2.529 94 E HA -0.018 4.374 4.350 0.071 0.000 0.259 94 E C -0.833 175.835 176.600 0.114 0.000 0.966 94 E CA -0.519 55.991 56.400 0.182 0.000 0.937 94 E CB 0.809 30.576 29.700 0.113 0.000 0.923 94 E HN 0.308 nan 8.360 nan 0.000 0.468 95 L N 5.588 126.839 121.223 0.048 0.000 2.367 95 L HA 0.189 4.571 4.340 0.071 0.000 0.275 95 L C -1.125 175.755 176.870 0.017 0.000 1.129 95 L CA -0.139 54.717 54.840 0.025 0.000 0.839 95 L CB 1.278 43.318 42.059 -0.032 0.000 1.133 95 L HN 0.315 nan 8.230 nan 0.000 0.453 96 V N 6.369 126.306 119.914 0.037 0.000 2.326 96 V HA 0.509 4.672 4.120 0.071 0.000 0.281 96 V C 0.821 176.934 176.094 0.032 0.000 1.015 96 V CA 0.109 62.428 62.300 0.033 0.000 0.823 96 V CB 0.662 32.513 31.823 0.047 0.000 1.009 96 V HN 0.967 nan 8.190 nan 0.000 0.436 97 A N 3.284 126.117 122.820 0.021 0.000 2.308 97 A HA 0.391 4.753 4.320 0.071 0.000 0.217 97 A C 1.828 179.433 177.584 0.035 0.000 1.216 97 A CA 0.754 52.806 52.037 0.025 0.000 0.864 97 A CB 0.144 19.150 19.000 0.010 0.000 0.902 97 A HN 0.902 nan 8.150 nan 0.000 0.499 98 G N -0.646 108.176 108.800 0.037 0.000 3.284 98 G HA2 0.471 4.473 3.960 0.071 0.000 0.236 98 G HA3 0.471 4.473 3.960 0.071 0.000 0.236 98 G C 0.816 175.760 174.900 0.073 0.000 1.158 98 G CA 0.521 45.652 45.100 0.052 0.000 0.774 98 G HN 1.478 nan 8.290 nan 0.000 0.545 99 G N -0.101 108.741 108.800 0.069 0.000 2.756 99 G HA2 -0.158 3.844 3.960 0.071 0.000 0.678 99 G HA3 -0.158 3.844 3.960 0.071 0.000 0.678 99 G C -0.402 174.549 174.900 0.084 0.000 1.349 99 G CA -0.728 44.424 45.100 0.086 0.000 0.847 99 G HN 0.412 nan 8.290 nan 0.000 0.548 100 E N -0.453 119.811 120.200 0.105 0.000 2.383 100 E HA 0.299 4.691 4.350 0.071 0.000 0.264 100 E C 1.545 178.205 176.600 0.101 0.000 1.050 100 E CA -0.375 56.088 56.400 0.104 0.000 0.896 100 E CB 1.176 30.972 29.700 0.160 0.000 0.982 100 E HN 0.564 nan 8.360 nan 0.000 0.424 101 L N 3.718 124.955 121.223 0.023 0.000 2.081 101 L HA -0.207 4.175 4.340 0.071 0.000 0.212 101 L C 1.786 178.692 176.870 0.061 0.000 1.080 101 L CA 1.669 56.473 54.840 -0.060 0.000 0.754 101 L CB -0.547 41.385 42.059 -0.211 0.000 0.893 101 L HN 0.712 nan 8.230 nan 0.000 0.433 102 F N 0.583 120.517 119.950 -0.027 0.000 2.087 102 F HA -0.311 4.259 4.527 0.072 0.000 0.299 102 F C 2.166 177.988 175.800 0.036 0.000 1.100 102 F CA 2.349 60.353 58.000 0.005 0.000 1.226 102 F CB -0.400 38.601 39.000 0.002 0.000 0.983 102 F HN 0.260 nan 8.300 nan 0.000 0.479 103 D N -0.596 119.859 120.400 0.092 0.000 2.162 103 D HA -0.160 4.522 4.640 0.071 0.000 0.203 103 D C 2.141 178.434 176.300 -0.012 0.000 0.967 103 D CA 1.069 55.068 54.000 -0.003 0.000 0.840 103 D CB -0.691 40.184 40.800 0.124 0.000 0.972 103 D HN 0.374 nan 8.370 nan 0.000 0.482 104 F N 1.723 121.628 119.950 -0.075 0.000 2.095 104 F HA -0.164 4.405 4.527 0.071 0.000 0.298 104 F C 2.182 177.922 175.800 -0.099 0.000 1.104 104 F CA 1.220 59.184 58.000 -0.059 0.000 1.232 104 F CB -0.194 38.787 39.000 -0.032 0.000 0.987 104 F HN -0.146 nan 8.300 nan 0.000 0.475 105 L N -0.244 120.986 121.223 0.010 0.000 2.083 105 L HA -0.199 4.184 4.340 0.071 0.000 0.209 105 L C 2.756 179.496 176.870 -0.217 0.000 1.083 105 L CA 1.029 55.808 54.840 -0.102 0.000 0.752 105 L CB -1.168 40.842 42.059 -0.082 0.000 0.899 105 L HN 0.256 nan 8.230 nan 0.000 0.433 106 A N 0.047 122.691 122.820 -0.293 0.000 1.898 106 A HA -0.196 4.166 4.320 0.071 0.000 0.216 106 A C 2.162 179.616 177.584 -0.216 0.000 1.181 106 A CA 1.626 53.489 52.037 -0.291 0.000 0.620 106 A CB -0.304 18.469 19.000 -0.377 0.000 0.819 106 A HN 0.448 nan 8.150 nan 0.000 0.442 107 E N -0.459 119.605 120.200 -0.227 0.000 2.170 107 E HA 0.029 4.421 4.350 0.071 0.000 0.191 107 E C 0.690 177.136 176.600 -0.256 0.000 0.981 107 E CA 0.193 56.468 56.400 -0.208 0.000 0.830 107 E CB 0.109 29.698 29.700 -0.184 0.000 0.775 107 E HN 0.362 nan 8.360 nan 0.000 0.470 108 K N 1.514 121.691 120.400 -0.371 0.000 2.202 108 K HA 0.084 4.447 4.320 0.071 0.000 0.264 108 K C -0.154 176.323 176.600 -0.206 0.000 1.010 108 K CA -0.169 55.900 56.287 -0.364 0.000 0.940 108 K CB 0.783 32.953 32.500 -0.550 0.000 0.983 108 K HN -0.061 nan 8.250 nan 0.000 0.475 109 E N 0.440 120.549 120.200 -0.151 0.000 2.428 109 E HA -0.050 4.342 4.350 0.071 0.000 0.257 109 E C -0.138 176.413 176.600 -0.082 0.000 1.197 109 E CA -0.033 56.308 56.400 -0.097 0.000 0.974 109 E CB 0.273 29.931 29.700 -0.069 0.000 0.976 109 E HN 0.537 nan 8.360 nan 0.000 0.463 110 S N 0.409 116.071 115.700 -0.064 0.000 2.558 110 S HA 0.012 4.524 4.470 0.071 0.000 0.287 110 S C 0.174 174.766 174.600 -0.014 0.000 1.321 110 S CA -0.541 57.627 58.200 -0.053 0.000 1.048 110 S CB 0.065 63.227 63.200 -0.063 0.000 0.844 110 S HN 0.359 nan 8.310 nan 0.000 0.512 111 L N 2.742 123.976 121.223 0.018 0.000 2.395 111 L HA 0.321 4.704 4.340 0.071 0.000 0.269 111 L C 1.398 178.298 176.870 0.050 0.000 1.133 111 L CA -0.760 54.125 54.840 0.075 0.000 0.812 111 L CB 0.654 42.804 42.059 0.151 0.000 1.125 111 L HN 0.969 nan 8.230 nan 0.000 0.452 112 T N -2.139 112.448 114.554 0.054 0.000 2.788 112 T HA 0.049 4.442 4.350 0.071 0.000 0.287 112 T C 0.897 175.639 174.700 0.069 0.000 1.007 112 T CA -0.515 61.611 62.100 0.043 0.000 1.005 112 T CB 1.226 70.109 68.868 0.026 0.000 1.012 112 T HN 0.709 nan 8.240 nan 0.000 0.530 113 E N 0.074 120.324 120.200 0.083 0.000 2.110 113 E HA -0.159 4.234 4.350 0.071 0.000 0.193 113 E C 2.083 178.713 176.600 0.049 0.000 0.988 113 E CA 1.132 57.621 56.400 0.147 0.000 0.804 113 E CB 0.065 29.893 29.700 0.213 0.000 0.745 113 E HN 0.705 nan 8.360 nan 0.000 0.458 114 E N 0.479 120.676 120.200 -0.005 0.000 2.047 114 E HA -0.209 4.183 4.350 0.071 0.000 0.191 114 E C 1.985 178.533 176.600 -0.088 0.000 0.987 114 E CA 0.978 57.332 56.400 -0.078 0.000 0.799 114 E CB -0.194 29.466 29.700 -0.066 0.000 0.752 114 E HN 0.407 nan 8.360 nan 0.000 0.449 115 E N 1.071 121.253 120.200 -0.031 0.000 2.085 115 E HA -0.167 4.226 4.350 0.071 0.000 0.194 115 E C 2.115 178.748 176.600 0.055 0.000 0.994 115 E CA 1.081 57.467 56.400 -0.023 0.000 0.801 115 E CB -0.144 29.604 29.700 0.080 0.000 0.743 115 E HN 0.228 nan 8.360 nan 0.000 0.453 116 A N 1.124 124.018 122.820 0.122 0.000 1.877 116 A HA -0.211 4.151 4.320 0.071 0.000 0.216 116 A C 2.475 180.090 177.584 0.051 0.000 1.186 116 A CA 2.295 54.446 52.037 0.190 0.000 0.620 116 A CB -1.166 17.966 19.000 0.221 0.000 0.822 116 A HN 0.415 nan 8.150 nan 0.000 0.443 117 T N -2.493 111.965 114.554 -0.160 0.000 2.915 117 T HA -0.090 4.302 4.350 0.071 0.000 0.269 117 T C 1.575 176.122 174.700 -0.255 0.000 1.071 117 T CA 1.315 63.176 62.100 -0.398 0.000 1.132 117 T CB -0.225 68.245 68.868 -0.664 0.000 0.878 117 T HN 0.399 nan 8.240 nan 0.000 0.479 118 E N 0.677 120.751 120.200 -0.211 0.000 2.072 118 E HA 0.029 4.421 4.350 0.071 0.000 0.191 118 E C 1.780 178.250 176.600 -0.216 0.000 0.985 118 E CA 0.869 57.123 56.400 -0.245 0.000 0.801 118 E CB -0.405 29.101 29.700 -0.322 0.000 0.750 118 E HN 0.650 nan 8.360 nan 0.000 0.452 119 F N 0.720 120.613 119.950 -0.096 0.000 2.113 119 F HA -0.116 4.454 4.527 0.071 0.000 0.297 119 F C 2.490 178.252 175.800 -0.064 0.000 1.103 119 F CA 0.537 58.490 58.000 -0.078 0.000 1.248 119 F CB -0.234 38.734 39.000 -0.053 0.000 0.999 119 F HN -0.041 nan 8.300 nan 0.000 0.475 120 L N 0.083 121.385 121.223 0.132 0.000 2.012 120 L HA -0.281 4.101 4.340 0.071 0.000 0.210 120 L C 2.349 179.222 176.870 0.005 0.000 1.073 120 L CA 1.599 56.473 54.840 0.057 0.000 0.748 120 L CB -0.544 41.504 42.059 -0.018 0.000 0.891 120 L HN 0.101 nan 8.230 nan 0.000 0.431 121 K N -0.534 119.823 120.400 -0.071 0.000 2.103 121 K HA -0.238 4.124 4.320 0.071 0.000 0.207 121 K C 2.137 178.731 176.600 -0.009 0.000 1.048 121 K CA 1.513 57.758 56.287 -0.070 0.000 0.930 121 K CB -0.097 32.331 32.500 -0.120 0.000 0.716 121 K HN 0.424 nan 8.250 nan 0.000 0.444 122 Q N 0.309 120.114 119.800 0.007 0.000 2.079 122 Q HA -0.095 4.287 4.340 0.071 0.000 0.200 122 Q C 2.159 178.198 176.000 0.066 0.000 0.974 122 Q CA 1.154 56.984 55.803 0.044 0.000 0.840 122 Q CB -0.093 28.670 28.738 0.042 0.000 0.898 122 Q HN 0.330 nan 8.270 nan 0.000 0.430 123 I N 0.801 121.408 120.570 0.063 0.000 2.163 123 I HA -0.311 3.901 4.170 0.071 0.000 0.243 123 I C 2.183 178.323 176.117 0.038 0.000 1.085 123 I CA 1.198 62.525 61.300 0.044 0.000 1.347 123 I CB -0.314 37.714 38.000 0.046 0.000 1.044 123 I HN 0.195 nan 8.210 nan 0.000 0.408 124 L N 0.416 121.673 121.223 0.056 0.000 2.042 124 L HA -0.229 4.154 4.340 0.071 0.000 0.210 124 L C 2.310 179.223 176.870 0.072 0.000 1.076 124 L CA 1.229 56.108 54.840 0.065 0.000 0.749 124 L CB -0.855 41.255 42.059 0.084 0.000 0.893 124 L HN 0.339 nan 8.230 nan 0.000 0.432 125 N N 0.503 119.250 118.700 0.078 0.000 2.120 125 N HA -0.126 4.656 4.740 0.071 0.000 0.188 125 N C 1.885 177.430 175.510 0.057 0.000 1.024 125 N CA 1.559 54.688 53.050 0.133 0.000 0.852 125 N CB -0.632 37.964 38.487 0.182 0.000 1.003 125 N HN 0.358 nan 8.380 nan 0.000 0.424 126 G N 0.717 109.526 108.800 0.014 0.000 2.421 126 G HA2 -0.162 3.840 3.960 0.071 0.000 0.216 126 G HA3 -0.162 3.840 3.960 0.071 0.000 0.216 126 G C 1.667 176.541 174.900 -0.044 0.000 1.171 126 G CA 0.729 45.771 45.100 -0.097 0.000 0.775 126 G HN 0.207 nan 8.290 nan 0.000 0.543 127 V N -0.175 119.711 119.914 -0.047 0.000 2.515 127 V HA -0.143 4.020 4.120 0.071 0.000 0.250 127 V C 2.249 178.234 176.094 -0.182 0.000 1.058 127 V CA 1.477 63.670 62.300 -0.179 0.000 1.064 127 V CB -0.650 31.011 31.823 -0.270 0.000 0.675 127 V HN 0.466 nan 8.190 nan 0.000 0.461 128 Y N 0.280 120.498 120.300 -0.137 0.000 2.128 128 Y HA -0.335 4.258 4.550 0.073 0.000 0.284 128 Y C 2.459 178.351 175.900 -0.013 0.000 1.154 128 Y CA 1.955 60.026 58.100 -0.048 0.000 1.149 128 Y CB -0.633 37.834 38.460 0.012 0.000 0.976 128 Y HN 0.373 nan 8.280 nan 0.000 0.505 129 Y N 0.146 120.337 120.300 -0.182 0.000 2.097 129 Y HA -0.297 4.296 4.550 0.073 0.000 0.282 129 Y C 2.164 177.968 175.900 -0.161 0.000 1.152 129 Y CA 2.234 60.181 58.100 -0.256 0.000 1.136 129 Y CB -0.685 37.484 38.460 -0.486 0.000 0.975 129 Y HN 0.159 nan 8.280 nan 0.000 0.498 130 L N -0.955 120.215 121.223 -0.089 0.000 2.017 130 L HA -0.273 4.109 4.340 0.071 0.000 0.208 130 L C 2.464 179.327 176.870 -0.011 0.000 1.073 130 L CA 1.601 56.416 54.840 -0.042 0.000 0.745 130 L CB -0.834 41.327 42.059 0.169 0.000 0.894 130 L HN 0.280 nan 8.230 nan 0.000 0.432 131 H N -0.719 118.268 119.070 -0.139 0.000 2.421 131 H HA -0.087 4.514 4.556 0.074 0.000 0.298 131 H C 2.578 177.779 175.328 -0.212 0.000 1.087 131 H CA 1.073 57.039 56.048 -0.136 0.000 1.330 131 H CB -0.320 29.401 29.762 -0.069 0.000 1.388 131 H HN 0.190 nan 8.280 nan 0.000 0.526 132 S N -0.038 115.528 115.700 -0.222 0.000 2.419 132 S HA -0.052 4.460 4.470 0.071 0.000 0.233 132 S C 1.895 176.343 174.600 -0.254 0.000 1.016 132 S CA 0.647 58.661 58.200 -0.311 0.000 0.974 132 S CB -0.090 62.820 63.200 -0.483 0.000 0.786 132 S HN 0.329 nan 8.310 nan 0.000 0.492 133 L N 1.182 122.235 121.223 -0.285 0.000 2.612 133 L HA 0.153 4.536 4.340 0.071 0.000 0.230 133 L C 0.281 177.065 176.870 -0.144 0.000 1.140 133 L CA 0.062 54.760 54.840 -0.237 0.000 0.896 133 L CB -0.205 41.662 42.059 -0.320 0.000 1.065 133 L HN 0.171 nan 8.230 nan 0.000 0.447 134 Q N 0.020 119.745 119.800 -0.124 0.000 2.481 134 Q HA -0.191 4.191 4.340 0.071 0.000 0.272 134 Q C -0.248 175.704 176.000 -0.082 0.000 1.157 134 Q CA 1.070 56.809 55.803 -0.105 0.000 0.935 134 Q CB -2.020 26.663 28.738 -0.093 0.000 1.338 134 Q HN 0.494 nan 8.270 nan 0.000 0.494 135 I N 0.538 121.076 120.570 -0.053 0.000 2.304 135 I HA 0.441 4.653 4.170 0.071 0.000 0.291 135 I C 0.665 176.775 176.117 -0.012 0.000 1.018 135 I CA -0.416 60.881 61.300 -0.005 0.000 1.260 135 I CB 1.520 39.554 38.000 0.057 0.000 1.390 135 I HN 0.136 nan 8.210 nan 0.000 0.475 136 A N 5.471 128.177 122.820 -0.190 0.000 2.301 136 A HA 0.225 4.588 4.320 0.071 0.000 0.298 136 A C 0.824 178.185 177.584 -0.371 0.000 1.185 136 A CA -0.332 51.420 52.037 -0.475 0.000 0.830 136 A CB 0.245 18.490 19.000 -1.258 0.000 1.112 136 A HN 0.875 nan 8.150 nan 0.000 0.508 137 H N 2.321 121.247 119.070 -0.241 0.000 2.372 137 H HA -0.082 4.519 4.556 0.075 0.000 0.301 137 H C 0.064 175.388 175.328 -0.006 0.000 1.065 137 H CA 2.012 57.989 56.048 -0.117 0.000 1.364 137 H CB -0.029 29.656 29.762 -0.128 0.000 1.406 137 H HN 0.797 nan 8.280 nan 0.000 0.521 138 F N -0.160 119.908 119.950 0.195 0.000 2.871 138 F HA -0.222 4.339 4.527 0.056 0.000 0.326 138 F C 0.337 176.207 175.800 0.116 0.000 0.675 138 F CA 1.325 59.389 58.000 0.106 0.000 1.188 138 F CB -1.714 37.312 39.000 0.044 0.000 1.567 138 F HN 0.324 nan 8.300 nan 0.000 0.325 139 D N 0.467 121.135 120.400 0.446 0.000 2.914 139 D HA 0.302 4.984 4.640 0.071 0.000 0.349 139 D C -0.196 176.230 176.300 0.210 0.000 1.540 139 D CA -0.001 54.164 54.000 0.274 0.000 0.778 139 D CB 0.017 40.896 40.800 0.132 0.000 1.213 139 D HN 0.105 nan 8.370 nan 0.000 0.451 140 L N 1.955 123.236 121.223 0.096 0.000 2.418 140 L HA 0.322 4.704 4.340 0.071 0.000 0.274 140 L C 0.447 177.169 176.870 -0.246 0.000 1.135 140 L CA 0.408 55.136 54.840 -0.187 0.000 0.870 140 L CB 0.294 42.260 42.059 -0.155 0.000 1.154 140 L HN 0.087 nan 8.230 nan 0.000 0.462 141 K N 2.152 122.316 120.400 -0.393 0.000 2.685 141 K HA 0.334 4.696 4.320 0.071 0.000 0.290 141 K C -2.870 173.476 176.600 -0.423 0.000 1.018 141 K CA -1.425 54.399 56.287 -0.772 0.000 0.860 141 K CB 1.071 32.756 32.500 -1.359 0.000 1.498 141 K HN -0.117 nan 8.250 nan 0.000 0.390 142 P HA -0.265 nan 4.420 nan 0.000 0.217 142 P C 0.786 178.073 177.300 -0.021 0.000 1.148 142 P CA 1.725 64.785 63.100 -0.066 0.000 0.828 142 P CB 0.069 31.848 31.700 0.131 0.000 0.783 143 E N -1.156 118.985 120.200 -0.099 0.000 2.418 143 E HA -0.112 4.280 4.350 0.071 0.000 0.197 143 E C 0.807 177.364 176.600 -0.072 0.000 1.026 143 E CA 0.747 57.093 56.400 -0.090 0.000 0.862 143 E CB -0.672 28.886 29.700 -0.236 0.000 0.799 143 E HN 0.147 nan 8.360 nan 0.000 0.518 144 N N 0.495 119.131 118.700 -0.106 0.000 2.238 144 N HA 0.275 5.057 4.740 0.071 0.000 0.222 144 N C -0.884 174.575 175.510 -0.085 0.000 1.133 144 N CA 0.114 53.117 53.050 -0.078 0.000 0.854 144 N CB 0.739 39.181 38.487 -0.075 0.000 1.041 144 N HN 0.217 nan 8.380 nan 0.000 0.510 145 I N 0.958 121.485 120.570 -0.072 0.000 2.447 145 I HA 0.336 4.549 4.170 0.071 0.000 0.287 145 I C -0.467 175.635 176.117 -0.025 0.000 1.023 145 I CA -0.472 60.794 61.300 -0.055 0.000 1.083 145 I CB 1.639 39.588 38.000 -0.086 0.000 1.245 145 I HN -0.302 nan 8.210 nan 0.000 0.434 146 M N 6.037 125.640 119.600 0.005 0.000 2.508 146 M HA 0.536 5.058 4.480 0.071 0.000 0.327 146 M C -0.822 175.488 176.300 0.017 0.000 1.160 146 M CA -0.889 54.423 55.300 0.020 0.000 0.980 146 M CB 1.978 34.602 32.600 0.040 0.000 1.693 146 M HN 0.259 nan 8.290 nan 0.000 0.452 147 L N 1.765 122.995 121.223 0.012 0.000 2.325 147 L HA 0.300 4.683 4.340 0.071 0.000 0.279 147 L C 1.146 178.023 176.870 0.011 0.000 1.054 147 L CA -0.079 54.764 54.840 0.005 0.000 0.804 147 L CB 0.796 42.834 42.059 -0.034 0.000 1.200 147 L HN 0.611 nan 8.230 nan 0.000 0.436 148 L N 0.949 122.174 121.223 0.003 0.000 2.093 148 L HA 0.027 4.409 4.340 0.071 0.000 0.208 148 L C 0.315 177.185 176.870 0.001 0.000 1.085 148 L CA 1.442 56.281 54.840 -0.000 0.000 0.755 148 L CB -0.215 41.838 42.059 -0.011 0.000 0.904 148 L HN 0.641 nan 8.230 nan 0.000 0.435 149 D N -1.678 118.720 120.400 -0.002 0.000 2.764 149 D HA 0.115 4.797 4.640 0.071 0.000 0.227 149 D C 0.512 176.825 176.300 0.021 0.000 1.347 149 D CA -0.413 53.593 54.000 0.010 0.000 0.953 149 D CB 1.210 42.010 40.800 -0.001 0.000 1.476 149 D HN 0.103 nan 8.370 nan 0.000 0.585 150 R N 2.471 123.012 120.500 0.067 0.000 2.299 150 R HA 0.131 4.513 4.340 0.071 0.000 0.197 150 R C -0.252 176.166 176.300 0.196 0.000 0.971 150 R CA 0.187 56.376 56.100 0.148 0.000 1.030 150 R CB 0.036 30.485 30.300 0.248 0.000 0.932 150 R HN 0.073 nan 8.270 nan 0.000 0.477 151 N N 1.617 120.382 118.700 0.108 0.000 2.279 151 N HA 0.065 4.848 4.740 0.071 0.000 0.226 151 N C -0.002 175.543 175.510 0.059 0.000 1.126 151 N CA 0.149 53.253 53.050 0.090 0.000 0.846 151 N CB 1.325 39.847 38.487 0.057 0.000 1.050 151 N HN 0.178 nan 8.380 nan 0.000 0.502 152 V N -2.504 117.438 119.914 0.046 0.000 2.881 152 V HA 0.538 4.700 4.120 0.071 0.000 0.316 152 V C -1.672 174.430 176.094 0.012 0.000 1.070 152 V CA -1.725 60.581 62.300 0.010 0.000 0.976 152 V CB 1.635 33.444 31.823 -0.023 0.000 1.038 152 V HN -0.259 nan 8.190 nan 0.000 0.446 153 P HA -0.011 nan 4.420 nan 0.000 0.216 153 P C 0.039 177.298 177.300 -0.069 0.000 1.150 153 P CA 1.433 64.523 63.100 -0.015 0.000 0.837 153 P CB 0.049 31.730 31.700 -0.033 0.000 0.786 154 K N -0.986 119.333 120.400 -0.135 0.000 2.753 154 K HA 0.317 4.679 4.320 0.071 0.000 0.185 154 K C -2.716 173.701 176.600 -0.304 0.000 1.071 154 K CA -1.766 54.361 56.287 -0.266 0.000 0.999 154 K CB 1.150 33.516 32.500 -0.224 0.000 1.244 154 K HN 0.008 nan 8.250 nan 0.000 0.594 155 P HA 0.034 nan 4.420 nan 0.000 0.266 155 P C -0.509 176.664 177.300 -0.211 0.000 1.195 155 P CA -0.260 62.695 63.100 -0.242 0.000 0.768 155 P CB 0.602 32.145 31.700 -0.260 0.000 0.838 156 R N 2.471 122.908 120.500 -0.106 0.000 2.459 156 R HA 0.571 4.954 4.340 0.071 0.000 0.281 156 R C 0.240 176.538 176.300 -0.003 0.000 1.050 156 R CA -0.887 55.176 56.100 -0.062 0.000 1.055 156 R CB -0.354 29.915 30.300 -0.053 0.000 1.045 156 R HN 0.505 nan 8.270 nan 0.000 0.495 157 I N -2.528 118.061 120.570 0.031 0.000 2.892 157 I HA 0.622 4.834 4.170 0.071 0.000 0.306 157 I C -0.668 175.481 176.117 0.054 0.000 1.078 157 I CA -0.690 60.645 61.300 0.058 0.000 1.032 157 I CB 2.251 40.315 38.000 0.107 0.000 1.229 157 I HN 0.262 nan 8.210 nan 0.000 0.435 158 K N 4.171 124.604 120.400 0.056 0.000 2.443 158 K HA 0.618 4.980 4.320 0.071 0.000 0.252 158 K C -1.254 175.392 176.600 0.076 0.000 0.933 158 K CA -0.625 55.709 56.287 0.078 0.000 0.792 158 K CB 2.364 34.914 32.500 0.083 0.000 1.185 158 K HN 0.591 nan 8.250 nan 0.000 0.425 159 I N 5.215 125.841 120.570 0.095 0.000 2.556 159 I HA 0.131 4.343 4.170 0.071 0.000 0.284 159 I C 0.521 176.746 176.117 0.180 0.000 1.114 159 I CA -0.101 61.233 61.300 0.056 0.000 1.418 159 I CB 0.190 38.200 38.000 0.017 0.000 1.394 159 I HN 0.528 nan 8.210 nan 0.000 0.552 160 I N 1.983 122.614 120.570 0.103 0.000 3.436 160 I HA 0.629 4.841 4.170 0.071 0.000 0.296 160 I C -0.447 175.716 176.117 0.076 0.000 1.143 160 I CA -0.828 60.581 61.300 0.183 0.000 1.009 160 I CB 1.434 39.509 38.000 0.126 0.000 1.301 160 I HN 0.503 nan 8.210 nan 0.000 0.503 161 D N 0.732 121.209 120.400 0.127 0.000 3.729 161 D HA -0.218 4.464 4.640 0.071 0.000 0.242 161 D C -0.806 175.349 176.300 -0.242 0.000 1.091 161 D CA 0.636 54.651 54.000 0.025 0.000 1.096 161 D CB -0.827 39.982 40.800 0.015 0.000 0.901 161 D HN 0.563 nan 8.370 nan 0.000 0.416 162 F N 0.541 120.471 119.950 -0.033 0.000 2.713 162 F HA 0.366 4.932 4.527 0.064 0.000 0.294 162 F C 2.234 177.979 175.800 -0.091 0.000 1.152 162 F CA 0.202 58.126 58.000 -0.127 0.000 1.385 162 F CB 0.584 39.553 39.000 -0.051 0.000 0.981 162 F HN 0.370 nan 8.300 nan 0.000 0.514 163 G N -0.181 108.626 108.800 0.011 0.000 2.471 163 G HA2 -0.127 3.875 3.960 0.071 0.000 0.219 163 G HA3 -0.127 3.875 3.960 0.071 0.000 0.219 163 G C 1.388 176.327 174.900 0.064 0.000 1.125 163 G CA 0.595 45.725 45.100 0.049 0.000 0.775 163 G HN 0.419 nan 8.290 nan 0.000 0.548 164 L N 0.062 121.309 121.223 0.040 0.000 2.766 164 L HA 0.394 4.776 4.340 0.071 0.000 0.242 164 L C 1.451 178.526 176.870 0.341 0.000 1.136 164 L CA -0.436 54.513 54.840 0.182 0.000 0.933 164 L CB 0.339 42.500 42.059 0.171 0.000 1.241 164 L HN 0.168 nan 8.230 nan 0.000 0.522 165 A N 0.039 122.933 122.820 0.123 0.000 2.498 165 A HA 0.246 4.609 4.320 0.071 0.000 0.239 165 A C -0.432 177.267 177.584 0.192 0.000 1.068 165 A CA 0.576 52.704 52.037 0.153 0.000 0.766 165 A CB -0.058 19.039 19.000 0.163 0.000 1.003 165 A HN 0.315 nan 8.150 nan 0.000 0.497 166 H N 1.324 120.469 119.070 0.125 0.000 2.851 166 H HA 0.240 4.812 4.556 0.027 0.000 0.372 166 H C -0.618 174.745 175.328 0.059 0.000 1.158 166 H CA -1.025 55.112 56.048 0.149 0.000 1.159 166 H CB 1.629 31.573 29.762 0.305 0.000 1.757 166 H HN 0.574 nan 8.280 nan 0.000 0.546 167 K N 2.540 123.028 120.400 0.147 0.000 2.368 167 K HA 0.162 4.524 4.320 0.071 0.000 0.282 167 K C -0.115 176.564 176.600 0.132 0.000 1.035 167 K CA -0.337 56.003 56.287 0.088 0.000 0.973 167 K CB 0.659 33.192 32.500 0.054 0.000 0.957 167 K HN 0.402 nan 8.250 nan 0.000 0.474 168 I N 4.304 124.913 120.570 0.064 0.000 2.412 168 I HA 0.091 4.304 4.170 0.071 0.000 0.279 168 I C 0.399 176.532 176.117 0.027 0.000 1.063 168 I CA -0.227 61.123 61.300 0.083 0.000 1.193 168 I CB 0.699 38.714 38.000 0.025 0.000 1.370 168 I HN 0.418 nan 8.210 nan 0.000 0.479 169 D N 3.624 124.045 120.400 0.036 0.000 2.360 169 D HA 0.086 4.768 4.640 0.071 0.000 0.210 169 D C 0.920 176.981 176.300 -0.397 0.000 1.047 169 D CA 0.793 54.680 54.000 -0.188 0.000 0.854 169 D CB 0.492 41.132 40.800 -0.267 0.000 0.936 169 D HN 0.349 nan 8.370 nan 0.000 0.514 170 F N -0.271 119.690 119.950 0.019 0.000 2.735 170 F HA 0.334 4.910 4.527 0.082 0.000 0.304 170 F C 1.815 177.620 175.800 0.010 0.000 1.119 170 F CA -0.251 57.758 58.000 0.015 0.000 1.280 170 F CB 0.959 39.973 39.000 0.023 0.000 0.994 170 F HN -0.024 nan 8.300 nan 0.000 0.520 171 G N 1.334 110.203 108.800 0.114 0.000 2.320 171 G HA2 -0.357 3.646 3.960 0.071 0.000 0.242 171 G HA3 -0.357 3.646 3.960 0.071 0.000 0.242 171 G C 0.086 175.036 174.900 0.083 0.000 1.033 171 G CA 0.440 45.582 45.100 0.070 0.000 0.620 171 G HN 0.634 nan 8.290 nan 0.000 0.517 172 N N -0.978 117.801 118.700 0.132 0.000 2.591 172 N HA 0.619 5.401 4.740 0.071 0.000 0.263 172 N C -1.428 174.180 175.510 0.163 0.000 1.308 172 N CA -0.889 52.236 53.050 0.125 0.000 0.837 172 N CB 1.618 40.149 38.487 0.072 0.000 1.548 172 N HN 0.059 nan 8.380 nan 0.000 0.493 173 E N -0.016 120.286 120.200 0.169 0.000 2.277 173 E HA 0.450 4.842 4.350 0.071 0.000 0.266 173 E C -1.582 175.129 176.600 0.185 0.000 0.901 173 E CA -0.531 55.967 56.400 0.162 0.000 0.782 173 E CB 1.952 31.742 29.700 0.150 0.000 1.228 173 E HN 0.615 nan 8.360 nan 0.000 0.424 174 F N 3.289 123.215 119.950 -0.040 0.000 2.769 174 F HA 0.258 4.819 4.527 0.057 0.000 0.358 174 F C -0.079 175.693 175.800 -0.047 0.000 1.285 174 F CA -0.607 57.361 58.000 -0.054 0.000 1.199 174 F CB 0.193 39.169 39.000 -0.039 0.000 1.558 174 F HN 0.340 nan 8.300 nan 0.000 0.583 175 K N 1.751 121.979 120.400 -0.288 0.000 3.054 175 K HA 0.264 4.626 4.320 0.071 0.000 0.203 175 K C -0.286 176.160 176.600 -0.256 0.000 1.126 175 K CA -0.696 55.413 56.287 -0.295 0.000 1.023 175 K CB -0.360 32.064 32.500 -0.126 0.000 0.722 175 K HN 0.224 nan 8.250 nan 0.000 0.441 176 N N 1.810 120.334 118.700 -0.293 0.000 1.403 176 N HA -0.190 4.592 4.740 0.071 0.000 0.406 176 N C -0.940 174.490 175.510 -0.132 0.000 1.163 176 N CA 1.016 53.970 53.050 -0.160 0.000 0.746 176 N CB 0.086 38.593 38.487 0.033 0.000 0.945 176 N HN 0.425 nan 8.380 nan 0.000 0.558 177 I N 2.282 122.694 120.570 -0.263 0.000 2.530 177 I HA 0.529 4.741 4.170 0.071 0.000 0.297 177 I C -0.844 175.147 176.117 -0.210 0.000 1.011 177 I CA -0.677 60.463 61.300 -0.267 0.000 1.107 177 I CB 1.331 38.950 38.000 -0.634 0.000 1.285 177 I HN 0.328 nan 8.210 nan 0.000 0.436 178 F N 3.792 123.623 119.950 -0.199 0.000 2.787 178 F HA 0.593 5.159 4.527 0.065 0.000 0.340 178 F C 0.190 175.926 175.800 -0.107 0.000 1.232 178 F CA -0.610 57.270 58.000 -0.200 0.000 1.051 178 F CB 1.384 40.263 39.000 -0.202 0.000 1.330 178 F HN 0.464 nan 8.300 nan 0.000 0.522 179 G N 1.993 110.889 108.800 0.160 0.000 3.022 179 G HA2 0.355 4.358 3.960 0.071 0.000 0.157 179 G HA3 0.355 4.358 3.960 0.071 0.000 0.157 179 G C -0.629 174.413 174.900 0.237 0.000 1.468 179 G CA -0.365 44.837 45.100 0.170 0.000 1.058 179 G HN 0.431 nan 8.290 nan 0.000 0.581 180 T N 2.360 117.038 114.554 0.206 0.000 2.780 180 T HA 0.348 4.741 4.350 0.071 0.000 0.294 180 T C -1.550 173.285 174.700 0.226 0.000 0.949 180 T CA -0.809 61.423 62.100 0.220 0.000 1.074 180 T CB 1.991 71.026 68.868 0.279 0.000 0.910 180 T HN 0.065 nan 8.240 nan 0.000 0.501 181 P HA -0.170 nan 4.420 nan 0.000 0.218 181 P C 1.322 178.644 177.300 0.035 0.000 1.154 181 P CA 1.213 64.378 63.100 0.108 0.000 0.872 181 P CB 0.217 31.949 31.700 0.054 0.000 0.790 182 E N -2.214 117.976 120.200 -0.016 0.000 2.209 182 E HA -0.168 4.225 4.350 0.071 0.000 0.196 182 E C 1.151 177.523 176.600 -0.380 0.000 0.993 182 E CA 1.031 57.281 56.400 -0.250 0.000 0.819 182 E CB -0.395 28.991 29.700 -0.524 0.000 0.745 182 E HN 0.374 nan 8.360 nan 0.000 0.477 183 F N -0.521 119.514 119.950 0.142 0.000 2.706 183 F HA 0.100 4.668 4.527 0.069 0.000 0.308 183 F C 0.665 176.572 175.800 0.179 0.000 1.095 183 F CA -0.577 57.531 58.000 0.180 0.000 1.244 183 F CB 0.639 39.718 39.000 0.132 0.000 1.063 183 F HN -0.191 nan 8.300 nan 0.000 0.582 184 V N -0.248 119.755 119.914 0.148 0.000 2.732 184 V HA 0.757 4.919 4.120 0.071 0.000 0.297 184 V C 0.419 176.255 176.094 -0.430 0.000 1.060 184 V CA -1.444 60.789 62.300 -0.112 0.000 1.038 184 V CB 0.596 32.221 31.823 -0.330 0.000 1.003 184 V HN 0.091 nan 8.190 nan 0.000 0.481 185 A N 4.415 126.837 122.820 -0.664 0.000 2.332 185 A HA 0.609 4.971 4.320 0.071 0.000 0.258 185 A C -1.101 175.831 177.584 -1.086 0.000 1.087 185 A CA -1.248 49.972 52.037 -1.363 0.000 0.802 185 A CB -0.054 18.488 19.000 -0.763 0.000 1.042 185 A HN 0.781 nan 8.150 nan 0.000 0.489 186 P HA -0.221 nan 4.420 nan 0.000 0.216 186 P C 1.269 178.267 177.300 -0.503 0.000 1.150 186 P CA 1.740 64.400 63.100 -0.732 0.000 0.843 186 P CB 0.069 31.396 31.700 -0.622 0.000 0.787 187 E N -0.068 119.861 120.200 -0.453 0.000 2.204 187 E HA -0.144 4.248 4.350 0.071 0.000 0.194 187 E C 1.959 178.326 176.600 -0.387 0.000 0.989 187 E CA 1.113 57.324 56.400 -0.315 0.000 0.824 187 E CB -1.156 28.415 29.700 -0.216 0.000 0.756 187 E HN 0.297 nan 8.360 nan 0.000 0.477 188 I N 1.179 121.413 120.570 -0.560 0.000 2.233 188 I HA -0.205 4.007 4.170 0.071 0.000 0.243 188 I C 2.553 178.045 176.117 -1.041 0.000 1.093 188 I CA 0.693 61.501 61.300 -0.819 0.000 1.380 188 I CB -0.167 37.274 38.000 -0.932 0.000 1.067 188 I HN -0.058 nan 8.210 nan 0.000 0.413 189 V N 1.182 120.616 119.914 -0.800 0.000 2.392 189 V HA -0.288 3.875 4.120 0.071 0.000 0.249 189 V C 1.408 177.340 176.094 -0.271 0.000 1.059 189 V CA 2.168 64.179 62.300 -0.483 0.000 1.051 189 V CB -0.932 30.701 31.823 -0.317 0.000 0.658 189 V HN 0.477 nan 8.190 nan 0.000 0.455 190 N N -1.560 117.002 118.700 -0.229 0.000 2.322 190 N HA 0.128 4.911 4.740 0.071 0.000 0.194 190 N C -0.285 175.324 175.510 0.165 0.000 1.126 190 N CA -0.097 52.957 53.050 0.006 0.000 0.845 190 N CB 0.031 38.490 38.487 -0.046 0.000 0.976 190 N HN 0.506 nan 8.380 nan 0.000 0.475 191 Y N -0.328 119.957 120.300 -0.025 0.000 3.389 191 Y HA -0.291 4.296 4.550 0.061 0.000 0.213 191 Y C -0.139 175.857 175.900 0.160 0.000 1.272 191 Y CA 0.259 58.388 58.100 0.048 0.000 1.444 191 Y CB -2.441 36.073 38.460 0.091 0.000 1.445 191 Y HN 0.234 nan 8.280 nan 0.000 0.583 192 E N 0.222 120.501 120.200 0.133 0.000 2.254 192 E HA 0.405 4.797 4.350 0.071 0.000 0.261 192 E C -2.303 174.368 176.600 0.118 0.000 1.051 192 E CA -2.327 54.132 56.400 0.098 0.000 0.902 192 E CB 0.723 30.407 29.700 -0.027 0.000 1.168 192 E HN -0.116 nan 8.360 nan 0.000 0.423 193 P HA -0.002 nan 4.420 nan 0.000 0.266 193 P C -0.965 176.352 177.300 0.028 0.000 1.195 193 P CA 0.599 63.731 63.100 0.053 0.000 0.768 193 P CB 0.410 32.043 31.700 -0.111 0.000 0.838 194 L N 1.910 123.166 121.223 0.055 0.000 2.354 194 L HA 0.840 5.222 4.340 0.071 0.000 0.269 194 L C 0.860 177.849 176.870 0.199 0.000 1.005 194 L CA -0.404 54.471 54.840 0.059 0.000 0.819 194 L CB 2.243 44.227 42.059 -0.125 0.000 1.311 194 L HN 0.502 nan 8.230 nan 0.000 0.423 195 G N 0.596 109.527 108.800 0.218 0.000 2.947 195 G HA2 0.420 4.423 3.960 0.071 0.000 0.293 195 G HA3 0.420 4.423 3.960 0.071 0.000 0.293 195 G C 0.343 175.266 174.900 0.039 0.000 1.243 195 G CA -0.698 44.488 45.100 0.143 0.000 0.802 195 G HN 0.467 nan 8.290 nan 0.000 0.560 196 L N 0.071 121.208 121.223 -0.144 0.000 2.265 196 L HA -0.014 4.369 4.340 0.071 0.000 0.215 196 L C 2.582 179.391 176.870 -0.102 0.000 1.117 196 L CA 1.127 55.742 54.840 -0.375 0.000 0.782 196 L CB -0.349 41.297 42.059 -0.689 0.000 0.914 196 L HN 0.489 nan 8.230 nan 0.000 0.441 197 E N 0.841 121.047 120.200 0.011 0.000 2.153 197 E HA -0.191 4.201 4.350 0.071 0.000 0.194 197 E C 2.330 179.023 176.600 0.155 0.000 0.988 197 E CA 1.227 57.684 56.400 0.094 0.000 0.811 197 E CB -0.330 29.414 29.700 0.074 0.000 0.746 197 E HN 0.471 nan 8.360 nan 0.000 0.466 198 A N 1.371 124.291 122.820 0.165 0.000 1.940 198 A HA -0.244 4.119 4.320 0.071 0.000 0.219 198 A C 1.634 179.377 177.584 0.265 0.000 1.176 198 A CA 1.807 53.964 52.037 0.200 0.000 0.631 198 A CB -0.487 18.684 19.000 0.285 0.000 0.814 198 A HN 0.101 nan 8.150 nan 0.000 0.446 199 D N -0.521 120.030 120.400 0.251 0.000 2.149 199 D HA -0.144 4.538 4.640 0.071 0.000 0.198 199 D C 1.921 178.364 176.300 0.237 0.000 0.990 199 D CA 1.200 55.350 54.000 0.250 0.000 0.839 199 D CB -0.250 40.731 40.800 0.302 0.000 0.948 199 D HN 0.287 nan 8.370 nan 0.000 0.460 200 M N -0.702 119.048 119.600 0.250 0.000 2.175 200 M HA -0.112 4.410 4.480 0.071 0.000 0.264 200 M C 2.120 178.530 176.300 0.184 0.000 1.063 200 M CA 0.692 56.104 55.300 0.186 0.000 1.119 200 M CB -1.243 31.454 32.600 0.162 0.000 1.377 200 M HN 0.312 nan 8.290 nan 0.000 0.415 201 W N 1.537 122.866 121.300 0.048 0.000 2.335 201 W HA -0.181 4.524 4.660 0.075 0.000 0.311 201 W C 2.027 178.589 176.519 0.071 0.000 1.213 201 W CA 1.946 59.309 57.345 0.029 0.000 1.274 201 W CB -0.595 28.863 29.460 -0.003 0.000 1.148 201 W HN 0.223 nan 8.180 nan 0.000 0.498 202 S N 1.319 117.271 115.700 0.419 0.000 2.383 202 S HA -0.224 4.288 4.470 0.071 0.000 0.229 202 S C 1.843 176.571 174.600 0.213 0.000 1.030 202 S CA 1.817 60.227 58.200 0.350 0.000 1.002 202 S CB -0.598 62.788 63.200 0.309 0.000 0.829 202 S HN 0.286 nan 8.310 nan 0.000 0.467 203 I N 1.510 122.171 120.570 0.152 0.000 2.226 203 I HA -0.157 4.055 4.170 0.071 0.000 0.245 203 I C 2.699 178.896 176.117 0.134 0.000 1.100 203 I CA 1.130 62.514 61.300 0.140 0.000 1.374 203 I CB -0.863 37.217 38.000 0.134 0.000 1.057 203 I HN 0.378 nan 8.210 nan 0.000 0.413 204 G N 0.477 109.281 108.800 0.007 0.000 2.440 204 G HA2 -0.199 3.804 3.960 0.071 0.000 0.218 204 G HA3 -0.199 3.804 3.960 0.071 0.000 0.218 204 G C 1.695 176.561 174.900 -0.055 0.000 1.154 204 G CA 1.009 46.054 45.100 -0.091 0.000 0.767 204 G HN 0.255 nan 8.290 nan 0.000 0.552 205 V N 1.088 120.954 119.914 -0.081 0.000 2.307 205 V HA -0.128 4.034 4.120 0.071 0.000 0.245 205 V C 2.787 179.005 176.094 0.207 0.000 1.045 205 V CA 1.518 63.817 62.300 -0.001 0.000 1.024 205 V CB -0.418 31.450 31.823 0.075 0.000 0.651 205 V HN 0.387 nan 8.190 nan 0.000 0.449 206 I N 0.189 120.929 120.570 0.284 0.000 2.208 206 I HA -0.277 3.935 4.170 0.071 0.000 0.245 206 I C 2.546 178.819 176.117 0.259 0.000 1.097 206 I CA 1.997 63.467 61.300 0.283 0.000 1.363 206 I CB -0.669 37.448 38.000 0.195 0.000 1.051 206 I HN 0.332 nan 8.210 nan 0.000 0.413 207 T N -0.284 114.437 114.554 0.278 0.000 2.746 207 T HA -0.253 4.139 4.350 0.071 0.000 0.267 207 T C 1.773 176.676 174.700 0.339 0.000 1.039 207 T CA 1.490 63.790 62.100 0.333 0.000 1.142 207 T CB -0.493 68.646 68.868 0.451 0.000 0.866 207 T HN 0.323 nan 8.240 nan 0.000 0.444 208 Y N 1.688 122.105 120.300 0.195 0.000 2.128 208 Y HA -0.158 4.434 4.550 0.071 0.000 0.284 208 Y C 2.059 178.086 175.900 0.212 0.000 1.154 208 Y CA 1.028 59.284 58.100 0.259 0.000 1.149 208 Y CB -0.526 37.982 38.460 0.080 0.000 0.976 208 Y HN 0.180 nan 8.280 nan 0.000 0.505 209 I N -0.525 120.283 120.570 0.396 0.000 2.226 209 I HA -0.351 3.862 4.170 0.071 0.000 0.245 209 I C 2.362 178.549 176.117 0.117 0.000 1.100 209 I CA 1.351 62.793 61.300 0.237 0.000 1.374 209 I CB -0.515 37.630 38.000 0.241 0.000 1.057 209 I HN 0.251 nan 8.210 nan 0.000 0.413 210 L N 0.119 121.431 121.223 0.147 0.000 2.042 210 L HA -0.233 4.149 4.340 0.071 0.000 0.210 210 L C 2.453 179.370 176.870 0.078 0.000 1.076 210 L CA 1.445 56.355 54.840 0.117 0.000 0.749 210 L CB -0.393 41.768 42.059 0.170 0.000 0.893 210 L HN 0.288 nan 8.230 nan 0.000 0.432 211 L N -1.269 119.993 121.223 0.065 0.000 2.270 211 L HA -0.078 4.304 4.340 0.071 0.000 0.210 211 L C 2.427 179.135 176.870 -0.269 0.000 1.104 211 L CA 1.208 56.032 54.840 -0.027 0.000 0.804 211 L CB -0.169 41.923 42.059 0.056 0.000 0.937 211 L HN 0.361 nan 8.230 nan 0.000 0.450 212 S N -2.194 113.285 115.700 -0.370 0.000 2.554 212 S HA 0.222 4.735 4.470 0.071 0.000 0.227 212 S C 1.538 175.886 174.600 -0.421 0.000 1.050 212 S CA 0.458 58.297 58.200 -0.600 0.000 0.927 212 S CB 1.005 63.616 63.200 -0.982 0.000 0.859 212 S HN 0.368 nan 8.310 nan 0.000 0.494 213 G N 1.259 109.915 108.800 -0.240 0.000 2.162 213 G HA2 -0.038 3.964 3.960 0.071 0.000 0.260 213 G HA3 -0.038 3.964 3.960 0.071 0.000 0.260 213 G C 0.210 174.984 174.900 -0.210 0.000 0.976 213 G CA 0.222 45.206 45.100 -0.194 0.000 0.655 213 G HN 1.421 nan 8.290 nan 0.000 0.533 214 A N -0.833 121.863 122.820 -0.206 0.000 2.384 214 A HA 0.899 5.261 4.320 0.071 0.000 0.312 214 A C 0.133 177.827 177.584 0.183 0.000 1.113 214 A CA 0.531 52.511 52.037 -0.095 0.000 0.779 214 A CB 1.777 20.603 19.000 -0.290 0.000 1.307 214 A HN 1.352 nan 8.150 nan 0.000 0.436 215 S N 0.897 116.654 115.700 0.094 0.000 2.451 215 S HA 0.558 5.071 4.470 0.071 0.000 0.301 215 S C -1.491 172.950 174.600 -0.265 0.000 1.116 215 S CA -1.688 56.489 58.200 -0.039 0.000 1.093 215 S CB 1.011 64.169 63.200 -0.070 0.000 1.017 215 S HN 0.515 nan 8.310 nan 0.000 0.482 216 P HA 0.007 nan 4.420 nan 0.000 0.219 216 P C 0.395 177.133 177.300 -0.936 0.000 1.150 216 P CA 1.227 63.532 63.100 -1.325 0.000 0.814 216 P CB 0.020 30.476 31.700 -2.073 0.000 0.787 217 F N -1.869 117.937 119.950 -0.241 0.000 2.706 217 F HA 0.267 4.838 4.527 0.073 0.000 0.313 217 F C 1.008 176.765 175.800 -0.072 0.000 1.096 217 F CA -0.765 57.172 58.000 -0.106 0.000 1.219 217 F CB -0.407 38.555 39.000 -0.064 0.000 1.051 217 F HN -0.222 nan 8.300 nan 0.000 0.568 218 L N 1.461 122.704 121.223 0.032 0.000 2.477 218 L HA 0.513 4.895 4.340 0.071 0.000 0.272 218 L C 0.563 177.461 176.870 0.046 0.000 1.157 218 L CA 0.189 55.046 54.840 0.029 0.000 0.889 218 L CB -0.094 41.962 42.059 -0.004 0.000 1.158 218 L HN 0.151 nan 8.230 nan 0.000 0.473 219 G N 2.874 111.704 108.800 0.051 0.000 2.753 219 G HA2 0.249 4.252 3.960 0.071 0.000 0.285 219 G HA3 0.249 4.252 3.960 0.071 0.000 0.285 219 G C -0.038 174.887 174.900 0.041 0.000 1.344 219 G CA -0.283 44.846 45.100 0.048 0.000 1.050 219 G HN 0.600 nan 8.290 nan 0.000 0.532 220 D N -0.710 119.713 120.400 0.038 0.000 2.347 220 D HA 0.127 4.809 4.640 0.071 0.000 0.213 220 D C 1.331 177.650 176.300 0.031 0.000 0.985 220 D CA 1.013 55.034 54.000 0.035 0.000 0.879 220 D CB 0.382 41.202 40.800 0.033 0.000 0.919 220 D HN 0.471 nan 8.370 nan 0.000 0.526 221 T N -3.653 110.918 114.554 0.029 0.000 2.883 221 T HA 0.379 4.771 4.350 0.071 0.000 0.296 221 T C 0.850 175.562 174.700 0.019 0.000 1.117 221 T CA -0.837 61.278 62.100 0.025 0.000 1.006 221 T CB 2.455 71.338 68.868 0.025 0.000 1.191 221 T HN -0.318 nan 8.240 nan 0.000 0.508 222 K N 0.391 120.797 120.400 0.010 0.000 2.097 222 K HA -0.147 4.216 4.320 0.071 0.000 0.206 222 K C 2.600 179.191 176.600 -0.015 0.000 1.049 222 K CA 1.646 57.927 56.287 -0.009 0.000 0.933 222 K CB -0.091 32.386 32.500 -0.039 0.000 0.717 222 K HN 0.722 nan 8.250 nan 0.000 0.442 223 Q N 1.341 121.138 119.800 -0.005 0.000 2.124 223 Q HA -0.203 4.179 4.340 0.071 0.000 0.202 223 Q C 1.504 177.512 176.000 0.013 0.000 0.977 223 Q CA 1.561 57.364 55.803 0.001 0.000 0.850 223 Q CB -0.295 28.455 28.738 0.020 0.000 0.901 223 Q HN 0.417 nan 8.270 nan 0.000 0.429 224 E N 0.905 121.118 120.200 0.022 0.000 2.077 224 E HA -0.148 4.244 4.350 0.071 0.000 0.193 224 E C 2.208 178.832 176.600 0.040 0.000 0.989 224 E CA 2.081 58.500 56.400 0.032 0.000 0.800 224 E CB -0.045 29.676 29.700 0.036 0.000 0.746 224 E HN 0.745 nan 8.360 nan 0.000 0.452 225 T N -0.065 114.510 114.554 0.036 0.000 2.746 225 T HA -0.144 4.249 4.350 0.071 0.000 0.267 225 T C 2.057 176.768 174.700 0.019 0.000 1.039 225 T CA 0.885 63.013 62.100 0.048 0.000 1.142 225 T CB -0.506 68.382 68.868 0.034 0.000 0.866 225 T HN 0.055 nan 8.240 nan 0.000 0.444 226 L N 1.139 122.360 121.223 -0.003 0.000 2.083 226 L HA 0.049 4.431 4.340 0.071 0.000 0.209 226 L C 3.372 180.217 176.870 -0.042 0.000 1.083 226 L CA 1.191 56.013 54.840 -0.030 0.000 0.752 226 L CB -0.828 41.230 42.059 -0.002 0.000 0.899 226 L HN 0.391 nan 8.230 nan 0.000 0.433 227 A N 0.438 123.255 122.820 -0.005 0.000 1.902 227 A HA -0.237 4.125 4.320 0.071 0.000 0.217 227 A C 2.021 179.613 177.584 0.014 0.000 1.181 227 A CA 2.159 54.199 52.037 0.004 0.000 0.623 227 A CB -0.829 18.184 19.000 0.022 0.000 0.818 227 A HN 0.531 nan 8.150 nan 0.000 0.443 228 N N -0.313 118.417 118.700 0.051 0.000 2.120 228 N HA -0.116 4.666 4.740 0.071 0.000 0.188 228 N C 1.604 177.156 175.510 0.070 0.000 1.024 228 N CA 1.313 54.448 53.050 0.142 0.000 0.852 228 N CB -0.236 38.402 38.487 0.251 0.000 1.003 228 N HN 0.258 nan 8.380 nan 0.000 0.424 229 V N 0.446 120.258 119.914 -0.170 0.000 2.255 229 V HA -0.251 3.911 4.120 0.071 0.000 0.247 229 V C 2.412 178.289 176.094 -0.362 0.000 1.051 229 V CA 1.763 63.723 62.300 -0.567 0.000 1.018 229 V CB -0.669 30.845 31.823 -0.515 0.000 0.641 229 V HN 0.332 nan 8.190 nan 0.000 0.445 230 S N -0.285 115.275 115.700 -0.234 0.000 2.399 230 S HA -0.140 4.372 4.470 0.071 0.000 0.231 230 S C 1.841 176.393 174.600 -0.080 0.000 1.022 230 S CA 1.463 59.553 58.200 -0.182 0.000 0.983 230 S CB -0.283 62.844 63.200 -0.120 0.000 0.803 230 S HN 0.627 nan 8.310 nan 0.000 0.480 231 A N 0.081 122.894 122.820 -0.011 0.000 2.251 231 A HA 0.439 4.801 4.320 0.071 0.000 0.209 231 A C 1.019 178.682 177.584 0.131 0.000 1.187 231 A CA 0.515 52.582 52.037 0.051 0.000 0.823 231 A CB -0.338 18.697 19.000 0.059 0.000 0.846 231 A HN 0.919 nan 8.150 nan 0.000 0.486 232 V N -0.291 119.744 119.914 0.201 0.000 5.616 232 V HA -0.261 3.902 4.120 0.071 0.000 0.301 232 V C 0.315 176.708 176.094 0.498 0.000 0.564 232 V CA 1.291 63.872 62.300 0.469 0.000 0.653 232 V CB -2.657 29.412 31.823 0.410 0.000 0.372 232 V HN 0.841 nan 8.190 nan 0.000 1.029 233 N N 1.741 120.730 118.700 0.483 0.000 2.807 233 N HA 0.499 5.281 4.740 0.071 0.000 0.259 233 N C -0.538 175.133 175.510 0.268 0.000 1.149 233 N CA -0.493 52.730 53.050 0.288 0.000 1.042 233 N CB 0.249 38.860 38.487 0.207 0.000 1.367 233 N HN 0.773 nan 8.380 nan 0.000 0.516 234 Y N 0.356 120.593 120.300 -0.105 0.000 2.588 234 Y HA 0.585 5.177 4.550 0.071 0.000 0.343 234 Y C -1.307 174.385 175.900 -0.347 0.000 1.065 234 Y CA -1.242 56.591 58.100 -0.445 0.000 1.038 234 Y CB 0.967 38.784 38.460 -1.072 0.000 1.297 234 Y HN 0.319 nan 8.280 nan 0.000 0.467 235 E N 1.364 121.269 120.200 -0.492 0.000 2.433 235 E HA 0.441 4.833 4.350 0.071 0.000 0.278 235 E C -2.086 174.339 176.600 -0.291 0.000 0.976 235 E CA -1.007 55.070 56.400 -0.539 0.000 0.793 235 E CB 1.935 31.471 29.700 -0.272 0.000 1.311 235 E HN 0.469 nan 8.360 nan 0.000 0.460 236 F N 1.800 121.669 119.950 -0.135 0.000 2.377 236 F HA 0.216 4.785 4.527 0.071 0.000 0.360 236 F C 0.413 176.208 175.800 -0.007 0.000 1.147 236 F CA -0.569 57.259 58.000 -0.287 0.000 1.170 236 F CB 0.606 39.241 39.000 -0.608 0.000 1.339 236 F HN 0.182 nan 8.300 nan 0.000 0.552 237 E N 2.784 123.204 120.200 0.368 0.000 2.417 237 E HA -0.066 4.327 4.350 0.071 0.000 0.261 237 E C 0.719 177.433 176.600 0.189 0.000 1.000 237 E CA 0.226 56.723 56.400 0.160 0.000 0.919 237 E CB 0.551 30.176 29.700 -0.125 0.000 0.955 237 E HN 0.541 nan 8.360 nan 0.000 0.455 238 D N 2.628 123.068 120.400 0.067 0.000 2.182 238 D HA -0.197 4.485 4.640 0.071 0.000 0.201 238 D C 1.487 177.804 176.300 0.028 0.000 0.986 238 D CA 1.051 55.091 54.000 0.067 0.000 0.847 238 D CB 0.170 40.981 40.800 0.018 0.000 0.942 238 D HN 0.618 nan 8.370 nan 0.000 0.467 239 E N -0.801 119.342 120.200 -0.095 0.000 2.153 239 E HA -0.195 4.198 4.350 0.071 0.000 0.194 239 E C 1.215 177.829 176.600 0.023 0.000 0.988 239 E CA 0.884 57.216 56.400 -0.113 0.000 0.811 239 E CB 0.107 29.648 29.700 -0.267 0.000 0.746 239 E HN 0.312 nan 8.360 nan 0.000 0.466 240 Y N -1.999 118.308 120.300 0.013 0.000 2.503 240 Y HA 0.129 4.722 4.550 0.071 0.000 0.277 240 Y C 1.043 176.710 175.900 -0.389 0.000 1.102 240 Y CA 0.174 58.165 58.100 -0.180 0.000 1.261 240 Y CB 0.199 38.536 38.460 -0.205 0.000 1.096 240 Y HN 0.038 nan 8.280 nan 0.000 0.546 241 F N -1.079 118.935 119.950 0.107 0.000 2.746 241 F HA 0.119 4.688 4.527 0.070 0.000 0.320 241 F C 2.136 177.920 175.800 -0.027 0.000 1.097 241 F CA 0.214 58.221 58.000 0.012 0.000 1.195 241 F CB -0.002 38.997 39.000 -0.002 0.000 1.056 241 F HN -0.099 nan 8.300 nan 0.000 0.562 242 S N -0.136 115.634 115.700 0.117 0.000 2.400 242 S HA -0.164 4.349 4.470 0.071 0.000 0.232 242 S C 1.311 175.931 174.600 0.033 0.000 1.025 242 S CA 1.401 59.637 58.200 0.059 0.000 0.993 242 S CB -0.296 62.925 63.200 0.035 0.000 0.808 242 S HN 0.324 nan 8.310 nan 0.000 0.478 243 N N 1.353 120.068 118.700 0.025 0.000 2.238 243 N HA 0.191 4.973 4.740 0.071 0.000 0.222 243 N C -0.738 174.783 175.510 0.018 0.000 1.133 243 N CA 0.150 53.209 53.050 0.014 0.000 0.854 243 N CB 0.792 39.284 38.487 0.007 0.000 1.041 243 N HN 0.377 nan 8.380 nan 0.000 0.510 244 T N 0.642 115.215 114.554 0.031 0.000 2.882 244 T HA 0.213 4.605 4.350 0.071 0.000 0.287 244 T C 0.742 175.432 174.700 -0.017 0.000 0.992 244 T CA -0.534 61.586 62.100 0.033 0.000 1.076 244 T CB 1.468 70.407 68.868 0.119 0.000 0.961 244 T HN 0.167 nan 8.240 nan 0.000 0.490 245 S N 1.763 117.446 115.700 -0.029 0.000 2.585 245 S HA 0.376 4.888 4.470 0.071 0.000 0.273 245 S C 1.642 176.146 174.600 -0.161 0.000 1.339 245 S CA -0.353 57.813 58.200 -0.057 0.000 1.028 245 S CB 0.737 63.944 63.200 0.012 0.000 0.906 245 S HN 0.796 nan 8.310 nan 0.000 0.528 246 A N 2.138 124.880 122.820 -0.130 0.000 2.015 246 A HA 0.060 4.423 4.320 0.071 0.000 0.219 246 A C 2.082 179.556 177.584 -0.183 0.000 1.163 246 A CA 0.908 52.844 52.037 -0.169 0.000 0.646 246 A CB -0.825 18.114 19.000 -0.101 0.000 0.806 246 A HN 0.875 nan 8.150 nan 0.000 0.448 247 L N -0.984 120.156 121.223 -0.137 0.000 2.093 247 L HA -0.178 4.204 4.340 0.071 0.000 0.208 247 L C 3.043 179.679 176.870 -0.390 0.000 1.085 247 L CA 1.017 55.802 54.840 -0.092 0.000 0.755 247 L CB -0.426 41.679 42.059 0.076 0.000 0.904 247 L HN 0.476 nan 8.230 nan 0.000 0.435 248 A N 0.115 122.429 122.820 -0.844 0.000 1.902 248 A HA -0.235 4.127 4.320 0.071 0.000 0.217 248 A C 2.241 179.377 177.584 -0.747 0.000 1.181 248 A CA 1.662 52.800 52.037 -1.499 0.000 0.623 248 A CB -0.301 17.987 19.000 -1.186 0.000 0.818 248 A HN 0.319 nan 8.150 nan 0.000 0.443 249 K N -0.350 119.700 120.400 -0.584 0.000 2.097 249 K HA -0.161 4.202 4.320 0.071 0.000 0.206 249 K C 1.867 178.316 176.600 -0.250 0.000 1.049 249 K CA 1.276 57.158 56.287 -0.675 0.000 0.933 249 K CB -0.194 31.649 32.500 -1.094 0.000 0.717 249 K HN 0.599 nan 8.250 nan 0.000 0.442 250 D N 0.632 120.941 120.400 -0.152 0.000 2.097 250 D HA -0.199 4.483 4.640 0.071 0.000 0.195 250 D C 1.802 178.156 176.300 0.091 0.000 0.989 250 D CA 1.031 55.057 54.000 0.042 0.000 0.827 250 D CB -0.033 40.844 40.800 0.128 0.000 0.966 250 D HN 0.119 nan 8.370 nan 0.000 0.456 251 F N 1.374 121.192 119.950 -0.219 0.000 2.065 251 F HA -0.201 4.369 4.527 0.071 0.000 0.298 251 F C 2.388 178.085 175.800 -0.171 0.000 1.112 251 F CA 1.550 59.281 58.000 -0.449 0.000 1.212 251 F CB -0.318 38.352 39.000 -0.550 0.000 0.975 251 F HN -0.073 nan 8.300 nan 0.000 0.476 252 I N -0.099 120.491 120.570 0.034 0.000 2.226 252 I HA -0.287 3.926 4.170 0.071 0.000 0.245 252 I C 2.617 178.739 176.117 0.008 0.000 1.100 252 I CA 1.331 62.658 61.300 0.044 0.000 1.374 252 I CB -0.545 37.617 38.000 0.271 0.000 1.057 252 I HN 0.079 nan 8.210 nan 0.000 0.413 253 R N 0.798 121.388 120.500 0.149 0.000 2.120 253 R HA -0.111 4.272 4.340 0.071 0.000 0.234 253 R C 2.145 178.481 176.300 0.059 0.000 1.123 253 R CA 1.197 57.405 56.100 0.180 0.000 0.975 253 R CB -0.026 30.408 30.300 0.223 0.000 0.866 253 R HN 0.335 nan 8.270 nan 0.000 0.446 254 R N -0.376 120.115 120.500 -0.016 0.000 2.297 254 R HA 0.060 4.442 4.340 0.071 0.000 0.197 254 R C 1.644 177.891 176.300 -0.087 0.000 0.943 254 R CA 0.346 56.430 56.100 -0.028 0.000 1.038 254 R CB 0.279 30.574 30.300 -0.009 0.000 0.957 254 R HN 0.237 nan 8.270 nan 0.000 0.484 255 L N -0.114 121.005 121.223 -0.173 0.000 2.388 255 L HA 0.127 4.509 4.340 0.071 0.000 0.209 255 L C 0.864 177.634 176.870 -0.166 0.000 1.061 255 L CA 0.253 54.990 54.840 -0.173 0.000 0.834 255 L CB 0.226 42.118 42.059 -0.279 0.000 1.029 255 L HN 0.070 nan 8.230 nan 0.000 0.473 256 L N 1.872 122.913 121.223 -0.303 0.000 2.480 256 L HA 0.205 4.587 4.340 0.071 0.000 0.243 256 L C -0.860 176.004 176.870 -0.011 0.000 1.315 256 L CA -0.262 54.226 54.840 -0.585 0.000 1.231 256 L CB -0.080 41.446 42.059 -0.889 0.000 1.444 256 L HN -0.064 nan 8.230 nan 0.000 0.409 257 V N 0.967 121.032 119.914 0.253 0.000 2.487 257 V HA 0.141 4.304 4.120 0.071 0.000 0.298 257 V C 1.011 177.335 176.094 0.384 0.000 1.028 257 V CA -0.742 61.731 62.300 0.288 0.000 0.860 257 V CB 2.259 34.180 31.823 0.163 0.000 0.991 257 V HN 0.462 nan 8.190 nan 0.000 0.427 258 K N 2.539 123.101 120.400 0.270 0.000 2.026 258 K HA -0.123 4.240 4.320 0.071 0.000 0.208 258 K C 0.882 177.503 176.600 0.034 0.000 1.048 258 K CA 1.396 57.748 56.287 0.109 0.000 0.929 258 K CB 0.085 32.620 32.500 0.058 0.000 0.713 258 K HN 0.764 nan 8.250 nan 0.000 0.439 259 D N 0.685 121.119 120.400 0.056 0.000 2.346 259 D HA 0.027 4.709 4.640 0.071 0.000 0.260 259 D C -1.826 174.501 176.300 0.045 0.000 1.252 259 D CA -2.285 51.733 54.000 0.030 0.000 0.895 259 D CB 1.458 42.278 40.800 0.033 0.000 1.097 259 D HN 0.049 nan 8.370 nan 0.000 0.489 260 P HA -0.134 nan 4.420 nan 0.000 0.220 260 P C 0.862 178.189 177.300 0.046 0.000 1.148 260 P CA 1.087 64.211 63.100 0.040 0.000 0.803 260 P CB 0.283 31.991 31.700 0.013 0.000 0.782 261 K N 0.094 120.514 120.400 0.033 0.000 2.209 261 K HA -0.085 4.277 4.320 0.071 0.000 0.204 261 K C 1.811 178.437 176.600 0.043 0.000 1.048 261 K CA 1.139 57.446 56.287 0.033 0.000 0.940 261 K CB -0.164 32.350 32.500 0.023 0.000 0.729 261 K HN 0.208 nan 8.250 nan 0.000 0.451 262 K N 0.306 120.736 120.400 0.050 0.000 2.367 262 K HA 0.062 4.424 4.320 0.071 0.000 0.194 262 K C 0.618 177.257 176.600 0.065 0.000 1.027 262 K CA -0.184 56.136 56.287 0.055 0.000 1.075 262 K CB 0.442 32.975 32.500 0.056 0.000 0.845 262 K HN -0.009 nan 8.250 nan 0.000 0.529 263 R N 1.299 121.844 120.500 0.075 0.000 2.539 263 R HA 0.168 4.550 4.340 0.071 0.000 0.275 263 R C -0.049 176.287 176.300 0.060 0.000 1.077 263 R CA -0.165 55.982 56.100 0.079 0.000 1.097 263 R CB 0.515 30.885 30.300 0.116 0.000 1.018 263 R HN -0.005 nan 8.270 nan 0.000 0.483 264 M N 2.643 122.262 119.600 0.032 0.000 2.250 264 M HA -0.022 4.500 4.480 0.071 0.000 0.337 264 M C 0.749 177.087 176.300 0.063 0.000 1.161 264 M CA 0.645 55.965 55.300 0.034 0.000 1.088 264 M CB 0.635 33.221 32.600 -0.023 0.000 1.639 264 M HN 0.746 nan 8.290 nan 0.000 0.447 265 T N -0.667 113.941 114.554 0.089 0.000 2.824 265 T HA 0.235 4.627 4.350 0.071 0.000 0.277 265 T C 0.956 175.747 174.700 0.153 0.000 0.975 265 T CA -0.913 61.264 62.100 0.127 0.000 0.966 265 T CB 0.976 69.920 68.868 0.126 0.000 1.054 265 T HN 0.591 nan 8.240 nan 0.000 0.533 266 I N 0.824 121.525 120.570 0.218 0.000 2.286 266 I HA -0.117 4.096 4.170 0.071 0.000 0.248 266 I C 2.683 178.924 176.117 0.207 0.000 1.115 266 I CA 1.520 62.949 61.300 0.216 0.000 1.392 266 I CB -0.770 37.375 38.000 0.241 0.000 1.065 266 I HN 0.725 nan 8.210 nan 0.000 0.418 267 Q N -0.075 119.863 119.800 0.230 0.000 2.084 267 Q HA -0.222 4.160 4.340 0.071 0.000 0.202 267 Q C 1.857 177.928 176.000 0.119 0.000 0.978 267 Q CA 1.783 57.686 55.803 0.166 0.000 0.844 267 Q CB -0.262 28.594 28.738 0.197 0.000 0.898 267 Q HN 0.528 nan 8.270 nan 0.000 0.426 268 D N 0.120 120.598 120.400 0.130 0.000 2.123 268 D HA -0.119 4.563 4.640 0.071 0.000 0.196 268 D C 2.002 178.412 176.300 0.183 0.000 0.992 268 D CA 1.237 55.316 54.000 0.133 0.000 0.833 268 D CB -0.168 40.701 40.800 0.114 0.000 0.954 268 D HN 0.072 nan 8.370 nan 0.000 0.455 269 S N 0.334 116.141 115.700 0.178 0.000 2.382 269 S HA -0.063 4.449 4.470 0.071 0.000 0.228 269 S C 2.176 176.980 174.600 0.341 0.000 1.027 269 S CA 0.455 58.828 58.200 0.288 0.000 0.991 269 S CB -0.144 63.199 63.200 0.238 0.000 0.823 269 S HN 0.247 nan 8.310 nan 0.000 0.469 270 L N 1.016 122.343 121.223 0.174 0.000 2.291 270 L HA -0.022 4.360 4.340 0.071 0.000 0.214 270 L C 2.223 179.147 176.870 0.089 0.000 1.120 270 L CA 0.734 55.621 54.840 0.079 0.000 0.799 270 L CB -0.227 41.789 42.059 -0.072 0.000 0.925 270 L HN 0.225 nan 8.230 nan 0.000 0.446 271 Q N -1.573 118.303 119.800 0.126 0.000 2.392 271 Q HA 0.051 4.433 4.340 0.071 0.000 0.203 271 Q C 0.575 176.675 176.000 0.166 0.000 0.917 271 Q CA 0.178 56.047 55.803 0.109 0.000 0.939 271 Q CB -0.115 28.671 28.738 0.080 0.000 1.063 271 Q HN 0.420 nan 8.270 nan 0.000 0.516 272 H N 2.333 121.506 119.070 0.173 0.000 2.928 272 H HA 0.004 4.602 4.556 0.071 0.000 0.338 272 H C -1.673 173.777 175.328 0.204 0.000 1.047 272 H CA -1.194 54.994 56.048 0.232 0.000 1.435 272 H CB 1.395 31.416 29.762 0.432 0.000 1.428 272 H HN -0.164 nan 8.280 nan 0.000 0.590 273 P HA -0.148 nan 4.420 nan 0.000 0.221 273 P C 1.235 178.688 177.300 0.255 0.000 1.145 273 P CA 0.988 64.112 63.100 0.040 0.000 0.795 273 P CB -0.132 31.524 31.700 -0.072 0.000 0.775 274 W N -0.219 121.282 121.300 0.335 0.000 2.425 274 W HA -0.070 4.632 4.660 0.069 0.000 0.277 274 W C 1.541 178.076 176.519 0.026 0.000 1.231 274 W CA 1.170 58.622 57.345 0.178 0.000 1.248 274 W CB -0.248 29.296 29.460 0.141 0.000 1.117 274 W HN -0.162 nan 8.180 nan 0.000 0.568 275 I N -0.354 120.288 120.570 0.121 0.000 2.947 275 I HA 0.012 4.225 4.170 0.071 0.000 0.263 275 I C 0.950 177.032 176.117 -0.059 0.000 1.130 275 I CA 0.259 61.490 61.300 -0.115 0.000 1.448 275 I CB -1.395 36.584 38.000 -0.036 0.000 1.222 275 I HN -0.324 nan 8.210 nan 0.000 0.453 276 K N 3.379 123.799 120.400 0.032 0.000 2.472 276 K HA 0.070 4.432 4.320 0.071 0.000 0.280 276 K C -2.011 174.576 176.600 -0.021 0.000 1.028 276 K CA -0.971 55.321 56.287 0.009 0.000 1.045 276 K CB 0.422 32.942 32.500 0.033 0.000 0.902 276 K HN -0.044 nan 8.250 nan 0.000 0.478 292 Q N 0.087 119.674 119.800 -0.355 0.000 2.425 292 Q HA 0.108 4.490 4.340 0.071 0.000 0.204 292 Q C -0.293 175.288 176.000 -0.698 0.000 0.933 292 Q CA 0.665 56.062 55.803 -0.676 0.000 0.939 292 Q CB -0.073 27.695 28.738 -1.617 0.000 1.044 292 Q HN 0.290 nan 8.270 nan 0.000 0.513 293 F N 1.933 121.784 119.950 -0.165 0.000 2.443 293 F HA 0.391 4.958 4.527 0.066 0.000 0.335 293 F C 0.840 176.603 175.800 -0.062 0.000 1.104 293 F CA -1.051 56.886 58.000 -0.107 0.000 1.013 293 F CB 1.265 40.206 39.000 -0.098 0.000 1.136 293 F HN -0.166 nan 8.300 nan 0.000 0.470 294 E N 0.000 120.289 120.200 0.148 0.000 2.725 294 E HA 0.000 4.392 4.350 0.071 0.000 0.291 294 E CA 0.000 56.448 56.400 0.080 0.000 0.976 294 E CB 0.000 29.734 29.700 0.057 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440