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 1kh2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKIVLAYSGG LDTSIILKWL KETYRAEVIA FTADIGQGEE VEEAREKALR DATA SEQUENCE TGASKAIALD LKEEFVRDFV FPMMRAGAVY EGYYLLGTSI ARPLIAKHLV DATA SEQUENCE RIAEEEGAEA IAHGATGKGN DQVRFELTAY ALKPDIKVIA PWREWSFQGR DATA SEQUENCE KEMIAYAEAH GIPVPXXXXX PYSMDANLLH ISYEGGVLED PWAEPPKGMF DATA SEQUENCE RMTQDPEEAP DAPEYVEVEF FEGDPVAVNG ERLSPAALLQ RLNEIGGRHG DATA SEQUENCE VGRVDIVENR FVGMKSRGVY ETPGGTILYH ARRAVESLTL DREVLHQRDM DATA SEQUENCE LSPKYAELVY YGFWYAPERE ALQAYFDHVA RSVTGVARLK LYKGNVYVVG DATA SEQUENCE RKAPKSLYRQ DLVSXXXXXG YDQKDAEGFI KIQALRLRVR ALVER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 K N 4.696 125.090 120.400 -0.011 0.000 2.371 2 K HA 0.799 5.120 4.320 0.002 0.000 0.251 2 K C -1.434 175.143 176.600 -0.038 0.000 0.934 2 K CA -0.711 55.565 56.287 -0.018 0.000 0.798 2 K CB 2.683 35.174 32.500 -0.015 0.000 1.204 2 K HN 0.585 nan 8.250 nan 0.000 0.427 3 I N 2.019 122.565 120.570 -0.041 0.000 2.498 3 I HA 0.281 4.452 4.170 0.002 0.000 0.290 3 I C -0.695 175.401 176.117 -0.035 0.000 1.032 3 I CA -1.321 59.942 61.300 -0.062 0.000 1.073 3 I CB 2.178 40.122 38.000 -0.093 0.000 1.251 3 I HN 0.190 nan 8.210 nan 0.000 0.426 4 V N 6.429 126.323 119.914 -0.033 0.000 2.350 4 V HA 0.310 4.431 4.120 0.002 0.000 0.276 4 V C -0.230 175.872 176.094 0.014 0.000 1.028 4 V CA -0.549 61.751 62.300 -0.001 0.000 0.860 4 V CB 1.533 33.349 31.823 -0.013 0.000 0.990 4 V HN 0.401 nan 8.190 nan 0.000 0.453 5 L N 5.328 126.583 121.223 0.053 0.000 2.309 5 L HA 0.792 5.133 4.340 0.002 0.000 0.282 5 L C 0.581 177.534 176.870 0.139 0.000 1.036 5 L CA -0.217 54.663 54.840 0.067 0.000 0.806 5 L CB 1.393 43.499 42.059 0.079 0.000 1.220 5 L HN 0.687 nan 8.230 nan 0.000 0.429 6 A N 5.008 127.872 122.820 0.073 0.000 2.544 6 A HA 0.209 4.531 4.320 0.002 0.000 0.301 6 A C -1.073 176.560 177.584 0.082 0.000 1.368 6 A CA -0.129 51.951 52.037 0.072 0.000 1.045 6 A CB -1.016 17.912 19.000 -0.120 0.000 1.129 6 A HN 0.650 nan 8.150 nan 0.000 0.540 7 Y N 3.220 123.501 120.300 -0.032 0.000 2.335 7 Y HA 0.354 4.905 4.550 0.002 0.000 0.339 7 Y C 1.272 177.122 175.900 -0.083 0.000 0.987 7 Y CA -0.268 57.811 58.100 -0.036 0.000 1.140 7 Y CB 1.507 39.960 38.460 -0.011 0.000 1.173 7 Y HN 0.626 nan 8.280 nan 0.000 0.486 8 S N 2.315 117.690 115.700 -0.541 0.000 2.503 8 S HA 0.294 4.765 4.470 0.002 0.000 0.215 8 S C 1.437 175.674 174.600 -0.605 0.000 1.003 8 S CA 0.387 58.319 58.200 -0.447 0.000 0.910 8 S CB 0.154 63.198 63.200 -0.260 0.000 0.790 8 S HN 1.491 nan 8.310 nan 0.000 0.514 9 G N 0.478 108.572 108.800 -1.176 0.000 2.213 9 G HA2 -0.074 3.887 3.960 0.002 0.000 0.226 9 G HA3 -0.074 3.887 3.960 0.002 0.000 0.226 9 G C 0.538 175.239 174.900 -0.333 0.000 0.992 9 G CA -0.098 44.541 45.100 -0.769 0.000 0.632 9 G HN 1.001 nan 8.290 nan 0.000 0.511 10 G N -0.512 108.120 108.800 -0.279 0.000 2.553 10 G HA2 0.532 4.493 3.960 0.002 0.000 0.278 10 G HA3 0.532 4.493 3.960 0.002 0.000 0.278 10 G C 1.204 176.090 174.900 -0.022 0.000 1.349 10 G CA 0.252 45.289 45.100 -0.105 0.000 1.037 10 G HN 0.886 nan 8.290 nan 0.000 0.508 11 L N -0.793 120.437 121.223 0.012 0.000 2.072 11 L HA 0.041 4.382 4.340 0.002 0.000 0.205 11 L C 2.209 179.119 176.870 0.068 0.000 1.079 11 L CA 2.134 56.997 54.840 0.039 0.000 0.752 11 L CB -0.593 41.475 42.059 0.016 0.000 0.906 11 L HN 0.466 nan 8.230 nan 0.000 0.436 12 D N -0.581 119.875 120.400 0.094 0.000 2.084 12 D HA -0.181 4.460 4.640 0.002 0.000 0.194 12 D C 2.172 178.583 176.300 0.185 0.000 0.990 12 D CA 2.233 56.333 54.000 0.166 0.000 0.826 12 D CB -0.640 40.351 40.800 0.319 0.000 0.971 12 D HN 0.516 nan 8.370 nan 0.000 0.453 13 T N -1.602 113.047 114.554 0.158 0.000 2.929 13 T HA -0.052 4.299 4.350 0.002 0.000 0.271 13 T C 2.086 177.010 174.700 0.373 0.000 1.085 13 T CA 1.161 63.388 62.100 0.211 0.000 1.125 13 T CB -0.205 68.698 68.868 0.059 0.000 0.874 13 T HN -0.093 nan 8.240 nan 0.000 0.494 14 S N 1.367 117.263 115.700 0.326 0.000 2.357 14 S HA 0.163 4.634 4.470 0.002 0.000 0.221 14 S C 1.963 176.694 174.600 0.220 0.000 1.031 14 S CA 0.739 59.144 58.200 0.341 0.000 0.982 14 S CB -0.390 62.955 63.200 0.242 0.000 0.853 14 S HN 0.470 nan 8.310 nan 0.000 0.458 15 I N 1.459 122.136 120.570 0.179 0.000 2.226 15 I HA -0.186 3.985 4.170 0.002 0.000 0.245 15 I C 1.966 178.260 176.117 0.295 0.000 1.100 15 I CA 1.200 62.616 61.300 0.193 0.000 1.374 15 I CB -0.372 37.630 38.000 0.003 0.000 1.057 15 I HN 0.246 nan 8.210 nan 0.000 0.413 16 I N 0.303 121.045 120.570 0.288 0.000 2.361 16 I HA -0.301 3.870 4.170 0.002 0.000 0.251 16 I C 2.517 178.833 176.117 0.332 0.000 1.133 16 I CA 1.262 62.769 61.300 0.345 0.000 1.413 16 I CB -0.182 37.945 38.000 0.212 0.000 1.073 16 I HN 0.277 nan 8.210 nan 0.000 0.424 17 L N 0.587 121.953 121.223 0.239 0.000 2.046 17 L HA -0.217 4.124 4.340 0.002 0.000 0.208 17 L C 2.642 179.598 176.870 0.145 0.000 1.077 17 L CA 1.538 56.461 54.840 0.138 0.000 0.747 17 L CB -0.259 41.806 42.059 0.010 0.000 0.896 17 L HN 0.112 nan 8.230 nan 0.000 0.432 18 K N -0.737 119.759 120.400 0.160 0.000 2.025 18 K HA -0.244 4.077 4.320 0.002 0.000 0.207 18 K C 1.759 178.475 176.600 0.193 0.000 1.049 18 K CA 1.819 58.159 56.287 0.089 0.000 0.933 18 K CB -0.831 31.614 32.500 -0.090 0.000 0.714 18 K HN 0.472 nan 8.250 nan 0.000 0.438 19 W N 2.093 123.499 121.300 0.176 0.000 2.321 19 W HA -0.181 4.480 4.660 0.002 0.000 0.306 19 W C 1.785 178.411 176.519 0.179 0.000 1.217 19 W CA 1.414 58.882 57.345 0.205 0.000 1.257 19 W CB -0.276 29.332 29.460 0.246 0.000 1.145 19 W HN -0.030 nan 8.180 nan 0.000 0.509 20 L N 0.359 121.823 121.223 0.401 0.000 2.093 20 L HA -0.216 4.125 4.340 0.002 0.000 0.208 20 L C 2.482 179.411 176.870 0.099 0.000 1.085 20 L CA 1.543 56.545 54.840 0.270 0.000 0.755 20 L CB -0.741 41.460 42.059 0.236 0.000 0.904 20 L HN -0.056 nan 8.230 nan 0.000 0.435 21 K N -0.040 120.399 120.400 0.065 0.000 2.025 21 K HA -0.148 4.173 4.320 0.002 0.000 0.207 21 K C 1.992 178.572 176.600 -0.033 0.000 1.049 21 K CA 1.321 57.622 56.287 0.024 0.000 0.933 21 K CB -0.104 32.413 32.500 0.029 0.000 0.714 21 K HN 0.334 nan 8.250 nan 0.000 0.438 22 E N 0.192 120.352 120.200 -0.067 0.000 2.072 22 E HA -0.123 4.228 4.350 0.002 0.000 0.191 22 E C 2.012 178.457 176.600 -0.259 0.000 0.985 22 E CA 1.417 57.750 56.400 -0.112 0.000 0.801 22 E CB -0.033 29.634 29.700 -0.056 0.000 0.750 22 E HN 0.266 nan 8.360 nan 0.000 0.452 23 T N 0.032 114.297 114.554 -0.482 0.000 2.732 23 T HA -0.109 4.242 4.350 0.002 0.000 0.261 23 T C 1.294 175.633 174.700 -0.601 0.000 1.040 23 T CA 1.143 62.806 62.100 -0.729 0.000 1.145 23 T CB -0.233 67.755 68.868 -1.467 0.000 0.866 23 T HN 0.193 nan 8.240 nan 0.000 0.427 24 Y N 0.051 120.185 120.300 -0.276 0.000 2.478 24 Y HA 0.446 4.997 4.550 0.002 0.000 0.261 24 Y C 1.029 176.869 175.900 -0.100 0.000 1.127 24 Y CA -0.603 57.407 58.100 -0.148 0.000 1.288 24 Y CB 0.163 38.565 38.460 -0.096 0.000 1.084 24 Y HN -0.087 nan 8.280 nan 0.000 0.530 25 R N 0.296 120.800 120.500 0.007 0.000 3.322 25 R HA -0.173 4.168 4.340 0.002 0.000 0.253 25 R C -0.787 175.531 176.300 0.030 0.000 0.987 25 R CA 0.603 56.703 56.100 0.000 0.000 0.666 25 R CB -1.536 28.747 30.300 -0.027 0.000 1.072 25 R HN 0.348 nan 8.270 nan 0.000 0.447 26 A N -0.278 122.574 122.820 0.052 0.000 2.387 26 A HA 0.668 4.989 4.320 0.002 0.000 0.303 26 A C -0.475 177.121 177.584 0.020 0.000 1.145 26 A CA -0.807 51.252 52.037 0.037 0.000 0.801 26 A CB 0.932 19.959 19.000 0.046 0.000 1.342 26 A HN 0.334 nan 8.150 nan 0.000 0.440 27 E N -0.360 119.845 120.200 0.008 0.000 2.383 27 E HA 0.410 4.761 4.350 0.002 0.000 0.264 27 E C -1.122 175.476 176.600 -0.003 0.000 1.050 27 E CA -0.117 56.284 56.400 0.001 0.000 0.896 27 E CB 1.148 30.846 29.700 -0.003 0.000 0.982 27 E HN 0.282 nan 8.360 nan 0.000 0.424 28 V N 4.314 124.223 119.914 -0.007 0.000 2.380 28 V HA 0.199 4.320 4.120 0.002 0.000 0.286 28 V C -0.594 175.489 176.094 -0.018 0.000 1.015 28 V CA -0.691 61.602 62.300 -0.011 0.000 0.834 28 V CB 0.815 32.633 31.823 -0.008 0.000 1.009 28 V HN 0.487 nan 8.190 nan 0.000 0.428 29 I N 4.747 125.314 120.570 -0.005 0.000 2.322 29 I HA 0.509 4.680 4.170 0.002 0.000 0.292 29 I C 0.908 177.048 176.117 0.037 0.000 1.060 29 I CA 0.413 61.719 61.300 0.011 0.000 1.309 29 I CB 1.199 39.209 38.000 0.016 0.000 1.415 29 I HN 0.668 nan 8.210 nan 0.000 0.492 30 A N 6.728 129.560 122.820 0.020 0.000 2.354 30 A HA 0.648 4.970 4.320 0.002 0.000 0.269 30 A C -0.807 176.900 177.584 0.205 0.000 1.109 30 A CA -0.200 51.869 52.037 0.053 0.000 0.800 30 A CB 0.271 19.183 19.000 -0.147 0.000 1.045 30 A HN 0.535 nan 8.150 nan 0.000 0.489 31 F N 1.610 121.613 119.950 0.088 0.000 2.562 31 F HA 0.573 5.101 4.527 0.002 0.000 0.319 31 F C -0.521 175.331 175.800 0.087 0.000 1.154 31 F CA -0.257 57.785 58.000 0.071 0.000 0.931 31 F CB 1.956 40.984 39.000 0.047 0.000 1.198 31 F HN 0.434 nan 8.300 nan 0.000 0.444 32 T N 5.653 119.869 114.554 -0.562 0.000 2.792 32 T HA 0.800 5.151 4.350 0.002 0.000 0.280 32 T C -0.659 173.524 174.700 -0.860 0.000 0.990 32 T CA -0.519 61.237 62.100 -0.574 0.000 0.960 32 T CB 1.333 70.080 68.868 -0.202 0.000 0.939 32 T HN 0.792 nan 8.240 nan 0.000 0.439 33 A N 2.367 124.704 122.820 -0.806 0.000 2.318 33 A HA 0.624 4.945 4.320 0.002 0.000 0.324 33 A C -0.448 176.934 177.584 -0.338 0.000 1.170 33 A CA -0.734 50.949 52.037 -0.590 0.000 0.810 33 A CB 0.737 19.420 19.000 -0.528 0.000 1.198 33 A HN 0.705 nan 8.150 nan 0.000 0.484 34 D N 2.709 122.967 120.400 -0.237 0.000 2.380 34 D HA 0.319 4.960 4.640 0.002 0.000 0.230 34 D C 0.434 176.629 176.300 -0.176 0.000 1.154 34 D CA -0.214 53.684 54.000 -0.170 0.000 0.859 34 D CB 0.288 41.025 40.800 -0.105 0.000 1.045 34 D HN 0.467 nan 8.370 nan 0.000 0.495 35 I N 0.658 121.094 120.570 -0.223 0.000 3.707 35 I HA 0.497 4.668 4.170 0.002 0.000 0.330 35 I C 0.870 176.886 176.117 -0.168 0.000 1.572 35 I CA -0.656 60.468 61.300 -0.294 0.000 1.104 35 I CB 0.328 37.945 38.000 -0.639 0.000 1.240 35 I HN 0.441 nan 8.210 nan 0.000 0.475 36 G N 2.280 111.031 108.800 -0.082 0.000 2.140 36 G HA2 -0.246 3.715 3.960 0.002 0.000 0.211 36 G HA3 -0.246 3.715 3.960 0.002 0.000 0.211 36 G C 0.288 175.176 174.900 -0.020 0.000 1.013 36 G CA 0.292 45.383 45.100 -0.015 0.000 0.705 36 G HN 0.556 nan 8.290 nan 0.000 0.508 37 Q N -0.040 119.725 119.800 -0.059 0.000 2.482 37 Q HA 0.437 4.778 4.340 0.002 0.000 0.209 37 Q C 1.787 177.769 176.000 -0.030 0.000 0.961 37 Q CA 0.950 56.723 55.803 -0.050 0.000 0.945 37 Q CB 0.197 28.885 28.738 -0.083 0.000 1.012 37 Q HN 1.777 nan 8.270 nan 0.000 0.515 38 G N 0.686 109.473 108.800 -0.022 0.000 2.333 38 G HA2 -0.259 3.702 3.960 0.002 0.000 0.296 38 G HA3 -0.259 3.702 3.960 0.002 0.000 0.296 38 G C -0.573 174.315 174.900 -0.021 0.000 1.059 38 G CA 0.284 45.378 45.100 -0.010 0.000 1.050 38 G HN 0.242 nan 8.290 nan 0.000 0.508 39 E N -0.998 119.181 120.200 -0.035 0.000 2.356 39 E HA 0.561 4.912 4.350 0.002 0.000 0.275 39 E C -0.594 175.982 176.600 -0.040 0.000 0.904 39 E CA -0.934 55.441 56.400 -0.042 0.000 0.757 39 E CB 1.178 30.840 29.700 -0.065 0.000 1.232 39 E HN 0.132 nan 8.360 nan 0.000 0.442 40 E N 2.601 122.783 120.200 -0.031 0.000 1.996 40 E HA 0.111 4.462 4.350 0.002 0.000 0.280 40 E C 0.549 177.130 176.600 -0.032 0.000 1.092 40 E CA -0.191 56.194 56.400 -0.025 0.000 0.862 40 E CB 0.616 30.308 29.700 -0.013 0.000 1.066 40 E HN 0.414 nan 8.360 nan 0.000 0.396 41 V N 2.242 122.130 119.914 -0.044 0.000 2.913 41 V HA -0.088 4.033 4.120 0.002 0.000 0.260 41 V C 1.379 177.461 176.094 -0.019 0.000 1.098 41 V CA 1.153 63.422 62.300 -0.052 0.000 1.121 41 V CB -0.262 31.509 31.823 -0.085 0.000 0.714 41 V HN 0.402 nan 8.190 nan 0.000 0.487 42 E N 0.913 121.108 120.200 -0.008 0.000 2.152 42 E HA -0.122 4.230 4.350 0.002 0.000 0.192 42 E C 2.204 178.816 176.600 0.019 0.000 0.983 42 E CA 1.319 57.724 56.400 0.009 0.000 0.818 42 E CB -0.072 29.632 29.700 0.008 0.000 0.758 42 E HN 0.811 nan 8.360 nan 0.000 0.467 43 E N 0.952 121.160 120.200 0.013 0.000 2.031 43 E HA -0.162 4.189 4.350 0.002 0.000 0.193 43 E C 2.123 178.754 176.600 0.052 0.000 0.994 43 E CA 1.106 57.520 56.400 0.023 0.000 0.800 43 E CB -0.166 29.540 29.700 0.010 0.000 0.752 43 E HN 0.169 nan 8.360 nan 0.000 0.447 44 A N 1.783 124.633 122.820 0.050 0.000 1.917 44 A HA -0.253 4.068 4.320 0.002 0.000 0.219 44 A C 2.145 179.860 177.584 0.218 0.000 1.182 44 A CA 1.698 53.812 52.037 0.127 0.000 0.633 44 A CB -0.578 18.430 19.000 0.014 0.000 0.819 44 A HN 0.093 nan 8.150 nan 0.000 0.448 45 R N -0.209 120.359 120.500 0.113 0.000 2.080 45 R HA -0.179 4.162 4.340 0.002 0.000 0.236 45 R C 2.107 178.441 176.300 0.057 0.000 1.137 45 R CA 1.944 58.096 56.100 0.086 0.000 0.943 45 R CB -0.287 30.043 30.300 0.050 0.000 0.846 45 R HN 0.736 nan 8.270 nan 0.000 0.431 46 E N 0.034 120.264 120.200 0.049 0.000 2.106 46 E HA -0.200 4.151 4.350 0.002 0.000 0.192 46 E C 1.932 178.553 176.600 0.036 0.000 0.984 46 E CA 0.908 57.327 56.400 0.032 0.000 0.806 46 E CB -0.061 29.655 29.700 0.027 0.000 0.750 46 E HN 0.269 nan 8.360 nan 0.000 0.458 47 K N 0.951 121.395 120.400 0.073 0.000 2.283 47 K HA -0.077 4.244 4.320 0.002 0.000 0.202 47 K C 1.992 178.620 176.600 0.047 0.000 1.048 47 K CA 0.900 57.240 56.287 0.089 0.000 0.948 47 K CB 0.019 32.610 32.500 0.151 0.000 0.742 47 K HN 0.080 nan 8.250 nan 0.000 0.458 48 A N 1.101 123.910 122.820 -0.019 0.000 1.898 48 A HA -0.030 4.291 4.320 0.002 0.000 0.214 48 A C 2.009 179.488 177.584 -0.175 0.000 1.183 48 A CA 0.741 52.587 52.037 -0.319 0.000 0.622 48 A CB -0.402 18.329 19.000 -0.448 0.000 0.824 48 A HN 0.273 nan 8.150 nan 0.000 0.444 49 L N -1.028 120.147 121.223 -0.079 0.000 2.083 49 L HA -0.183 4.158 4.340 0.002 0.000 0.209 49 L C 2.882 179.730 176.870 -0.036 0.000 1.083 49 L CA 1.397 56.208 54.840 -0.048 0.000 0.752 49 L CB -0.452 41.596 42.059 -0.019 0.000 0.899 49 L HN 0.369 nan 8.230 nan 0.000 0.433 50 R N -0.633 119.853 120.500 -0.023 0.000 2.075 50 R HA -0.103 4.239 4.340 0.002 0.000 0.232 50 R C 2.098 178.391 176.300 -0.012 0.000 1.126 50 R CA 1.745 57.839 56.100 -0.009 0.000 0.963 50 R CB -0.396 29.908 30.300 0.007 0.000 0.858 50 R HN 0.279 nan 8.270 nan 0.000 0.435 51 T N -1.000 113.538 114.554 -0.028 0.000 3.098 51 T HA 0.015 4.366 4.350 0.002 0.000 0.266 51 T C 1.147 175.829 174.700 -0.029 0.000 1.145 51 T CA 1.189 63.275 62.100 -0.023 0.000 1.092 51 T CB 0.295 69.140 68.868 -0.039 0.000 0.908 51 T HN 0.644 nan 8.240 nan 0.000 0.526 52 G N 0.587 109.362 108.800 -0.041 0.000 2.296 52 G HA2 0.038 3.999 3.960 0.002 0.000 0.188 52 G HA3 0.038 3.999 3.960 0.002 0.000 0.188 52 G C 0.300 175.174 174.900 -0.044 0.000 1.000 52 G CA -0.287 44.795 45.100 -0.029 0.000 0.672 52 G HN 0.789 nan 8.290 nan 0.000 0.483 53 A N 1.106 123.876 122.820 -0.083 0.000 2.565 53 A HA 0.542 4.863 4.320 0.002 0.000 0.237 53 A C 1.780 179.337 177.584 -0.045 0.000 1.053 53 A CA 1.492 53.480 52.037 -0.082 0.000 0.755 53 A CB 0.306 19.224 19.000 -0.138 0.000 0.980 53 A HN 1.713 nan 8.150 nan 0.000 0.506 54 S N 1.169 116.851 115.700 -0.029 0.000 2.522 54 S HA 0.106 4.577 4.470 0.002 0.000 0.227 54 S C 0.503 175.096 174.600 -0.011 0.000 0.986 54 S CA 1.001 59.192 58.200 -0.016 0.000 0.929 54 S CB -0.183 63.011 63.200 -0.010 0.000 0.769 54 S HN 0.870 nan 8.310 nan 0.000 0.529 55 K N -0.439 119.953 120.400 -0.013 0.000 2.589 55 K HA 0.565 4.886 4.320 0.002 0.000 0.265 55 K C -2.275 174.328 176.600 0.006 0.000 0.935 55 K CA -0.347 55.940 56.287 0.000 0.000 0.850 55 K CB 1.503 34.009 32.500 0.009 0.000 1.372 55 K HN 0.145 nan 8.250 nan 0.000 0.420 56 A N 4.908 127.740 122.820 0.021 0.000 2.359 56 A HA 0.688 5.009 4.320 0.002 0.000 0.303 56 A C -1.077 176.557 177.584 0.082 0.000 1.066 56 A CA -0.765 51.297 52.037 0.042 0.000 0.730 56 A CB 0.565 19.573 19.000 0.013 0.000 1.211 56 A HN 0.596 nan 8.150 nan 0.000 0.439 57 I N 1.480 122.139 120.570 0.149 0.000 2.493 57 I HA 0.691 4.862 4.170 0.002 0.000 0.298 57 I C 0.352 176.584 176.117 0.192 0.000 0.998 57 I CA -0.640 60.778 61.300 0.197 0.000 1.137 57 I CB 2.242 40.418 38.000 0.293 0.000 1.310 57 I HN 0.718 nan 8.210 nan 0.000 0.445 58 A N 7.258 130.155 122.820 0.128 0.000 2.411 58 A HA 0.771 5.092 4.320 0.002 0.000 0.285 58 A C -1.074 176.541 177.584 0.052 0.000 1.129 58 A CA -0.373 51.679 52.037 0.025 0.000 0.736 58 A CB 0.848 19.848 19.000 0.001 0.000 1.186 58 A HN 0.634 nan 8.150 nan 0.000 0.445 59 L N 1.439 122.685 121.223 0.037 0.000 2.330 59 L HA 0.493 4.834 4.340 0.002 0.000 0.271 59 L C -0.541 176.309 176.870 -0.033 0.000 1.013 59 L CA -0.965 53.909 54.840 0.057 0.000 0.816 59 L CB 2.029 44.188 42.059 0.167 0.000 1.287 59 L HN 0.683 nan 8.230 nan 0.000 0.435 60 D N 2.931 123.324 120.400 -0.011 0.000 2.428 60 D HA 0.254 4.895 4.640 0.002 0.000 0.221 60 D C 0.031 176.319 176.300 -0.020 0.000 1.123 60 D CA -0.066 53.920 54.000 -0.024 0.000 0.869 60 D CB 0.910 41.710 40.800 -0.001 0.000 1.032 60 D HN 0.382 nan 8.370 nan 0.000 0.506 61 L N 3.491 124.679 121.223 -0.059 0.000 2.965 61 L HA 0.193 4.534 4.340 0.002 0.000 0.254 61 L C 1.786 178.669 176.870 0.022 0.000 1.220 61 L CA -0.337 54.480 54.840 -0.039 0.000 1.023 61 L CB 0.253 42.227 42.059 -0.142 0.000 1.355 61 L HN 0.072 nan 8.230 nan 0.000 0.545 62 K N 0.574 120.991 120.400 0.028 0.000 1.991 62 K HA -0.157 4.165 4.320 0.002 0.000 0.212 62 K C 1.998 178.658 176.600 0.100 0.000 1.049 62 K CA 1.364 57.703 56.287 0.087 0.000 0.932 62 K CB 0.051 32.581 32.500 0.051 0.000 0.717 62 K HN 0.146 nan 8.250 nan 0.000 0.441 63 E N 0.611 120.840 120.200 0.049 0.000 2.058 63 E HA -0.252 4.099 4.350 0.002 0.000 0.194 63 E C 2.116 178.740 176.600 0.039 0.000 0.997 63 E CA 1.234 57.641 56.400 0.012 0.000 0.801 63 E CB -0.164 29.544 29.700 0.012 0.000 0.746 63 E HN 0.452 nan 8.360 nan 0.000 0.450 64 E N 0.060 120.329 120.200 0.114 0.000 2.058 64 E HA -0.216 4.135 4.350 0.002 0.000 0.194 64 E C 2.040 178.819 176.600 0.297 0.000 0.997 64 E CA 0.971 57.496 56.400 0.209 0.000 0.801 64 E CB -0.285 29.570 29.700 0.258 0.000 0.746 64 E HN 0.125 nan 8.360 nan 0.000 0.450 65 F N 1.394 121.356 119.950 0.020 0.000 2.025 65 F HA -0.258 4.270 4.527 0.002 0.000 0.297 65 F C 2.097 177.915 175.800 0.029 0.000 1.132 65 F CA 1.853 59.820 58.000 -0.056 0.000 1.191 65 F CB -0.918 37.999 39.000 -0.138 0.000 0.963 65 F HN -0.059 nan 8.300 nan 0.000 0.481 66 V N 1.336 121.089 119.914 -0.267 0.000 2.343 66 V HA -0.263 3.858 4.120 0.002 0.000 0.247 66 V C 2.693 178.467 176.094 -0.534 0.000 1.051 66 V CA 2.232 64.225 62.300 -0.513 0.000 1.036 66 V CB -0.900 30.643 31.823 -0.467 0.000 0.654 66 V HN 0.346 nan 8.190 nan 0.000 0.451 67 R N 0.364 120.644 120.500 -0.365 0.000 2.061 67 R HA -0.155 4.186 4.340 0.002 0.000 0.230 67 R C 1.744 178.031 176.300 -0.022 0.000 1.140 67 R CA 2.109 58.038 56.100 -0.286 0.000 0.940 67 R CB -0.344 29.883 30.300 -0.121 0.000 0.839 67 R HN 0.465 nan 8.270 nan 0.000 0.429 68 D N -1.101 119.368 120.400 0.116 0.000 2.340 68 D HA 0.021 4.662 4.640 0.002 0.000 0.220 68 D C 0.581 176.750 176.300 -0.218 0.000 1.039 68 D CA 0.619 54.647 54.000 0.046 0.000 0.866 68 D CB 0.309 41.161 40.800 0.086 0.000 0.913 68 D HN 0.196 nan 8.370 nan 0.000 0.523 69 F N -1.148 118.787 119.950 -0.024 0.000 2.102 69 F HA 0.055 4.583 4.527 0.002 0.000 0.254 69 F C 2.159 177.817 175.800 -0.237 0.000 0.975 69 F CA -0.124 57.744 58.000 -0.220 0.000 1.176 69 F CB -0.492 38.300 39.000 -0.347 0.000 1.358 69 F HN -0.259 nan 8.300 nan 0.000 0.728 70 V N 0.699 120.522 119.914 -0.152 0.000 2.295 70 V HA -0.274 3.847 4.120 0.002 0.000 0.246 70 V C 2.224 178.414 176.094 0.160 0.000 1.049 70 V CA 1.834 64.044 62.300 -0.149 0.000 1.024 70 V CB -0.676 30.931 31.823 -0.359 0.000 0.648 70 V HN 0.158 nan 8.190 nan 0.000 0.447 71 F N 0.256 120.167 119.950 -0.066 0.000 2.075 71 F HA -0.029 4.499 4.527 0.002 0.000 0.297 71 F C 0.221 176.042 175.800 0.036 0.000 1.113 71 F CA 1.145 59.142 58.000 -0.006 0.000 1.218 71 F CB -2.472 36.534 39.000 0.010 0.000 0.984 71 F HN 0.264 nan 8.300 nan 0.000 0.472 72 P HA -0.213 nan 4.420 nan 0.000 0.216 72 P C 2.135 179.570 177.300 0.225 0.000 1.150 72 P CA 1.669 64.917 63.100 0.246 0.000 0.837 72 P CB -0.221 31.680 31.700 0.334 0.000 0.786 73 M N -1.790 118.003 119.600 0.323 0.000 2.132 73 M HA -0.149 4.333 4.480 0.002 0.000 0.263 73 M C 1.884 178.189 176.300 0.008 0.000 1.065 73 M CA 1.962 57.450 55.300 0.312 0.000 1.122 73 M CB -0.412 32.354 32.600 0.277 0.000 1.365 73 M HN -0.142 nan 8.290 nan 0.000 0.411 74 M N -0.492 119.105 119.600 -0.004 0.000 2.175 74 M HA -0.151 4.330 4.480 0.002 0.000 0.264 74 M C 2.071 178.264 176.300 -0.179 0.000 1.063 74 M CA 1.543 56.794 55.300 -0.081 0.000 1.119 74 M CB -0.414 32.150 32.600 -0.060 0.000 1.377 74 M HN 0.261 nan 8.290 nan 0.000 0.415 75 R N 0.320 120.719 120.500 -0.167 0.000 2.139 75 R HA -0.117 4.224 4.340 0.002 0.000 0.243 75 R C 2.045 178.146 176.300 -0.330 0.000 1.145 75 R CA 1.474 57.456 56.100 -0.196 0.000 0.976 75 R CB -0.474 29.763 30.300 -0.106 0.000 0.866 75 R HN 0.363 nan 8.270 nan 0.000 0.449 76 A N 0.059 122.512 122.820 -0.613 0.000 2.238 76 A HA 0.199 4.520 4.320 0.002 0.000 0.208 76 A C 1.338 178.423 177.584 -0.832 0.000 1.177 76 A CA 0.632 51.899 52.037 -1.283 0.000 0.804 76 A CB -0.106 17.371 19.000 -2.538 0.000 0.823 76 A HN 0.422 nan 8.150 nan 0.000 0.482 77 G N -1.083 107.454 108.800 -0.438 0.000 2.221 77 G HA2 0.057 4.018 3.960 0.002 0.000 0.265 77 G HA3 0.057 4.018 3.960 0.002 0.000 0.265 77 G C 0.360 175.185 174.900 -0.124 0.000 1.041 77 G CA 0.377 45.342 45.100 -0.226 0.000 0.807 77 G HN 1.610 nan 8.290 nan 0.000 0.502 78 A N -0.516 122.204 122.820 -0.167 0.000 2.491 78 A HA 0.592 4.913 4.320 0.002 0.000 0.261 78 A C 0.367 177.944 177.584 -0.012 0.000 1.101 78 A CA 0.630 52.645 52.037 -0.036 0.000 0.772 78 A CB 0.757 19.826 19.000 0.114 0.000 1.043 78 A HN 1.339 nan 8.150 nan 0.000 0.501 79 V N 4.027 123.936 119.914 -0.009 0.000 2.567 79 V HA 0.180 4.301 4.120 0.002 0.000 0.298 79 V C -1.064 175.030 176.094 0.000 0.000 1.047 79 V CA -0.512 61.752 62.300 -0.061 0.000 0.880 79 V CB 1.447 33.182 31.823 -0.146 0.000 1.009 79 V HN 0.812 nan 8.190 nan 0.000 0.429 80 Y N 3.685 123.921 120.300 -0.107 0.000 2.336 80 Y HA 0.342 4.893 4.550 0.002 0.000 0.335 80 Y C 1.163 177.022 175.900 -0.068 0.000 1.046 80 Y CA -0.237 57.804 58.100 -0.097 0.000 1.198 80 Y CB 0.601 39.008 38.460 -0.088 0.000 1.182 80 Y HN 0.870 nan 8.280 nan 0.000 0.502 81 E N 4.297 124.133 120.200 -0.607 0.000 2.199 81 E HA -0.326 4.025 4.350 0.002 0.000 0.208 81 E C 1.166 177.648 176.600 -0.196 0.000 1.310 81 E CA 0.668 56.799 56.400 -0.448 0.000 0.709 81 E CB -1.475 27.893 29.700 -0.554 0.000 1.127 81 E HN 1.196 nan 8.360 nan 0.000 0.354 82 G N -1.016 107.627 108.800 -0.261 0.000 2.458 82 G HA2 -0.417 3.544 3.960 0.002 0.000 0.237 82 G HA3 -0.417 3.544 3.960 0.002 0.000 0.237 82 G C 0.548 175.040 174.900 -0.680 0.000 1.113 82 G CA 0.794 45.594 45.100 -0.501 0.000 0.655 82 G HN 0.416 nan 8.290 nan 0.000 0.513 83 Y N -1.964 118.313 120.300 -0.039 0.000 2.438 83 Y HA 0.445 4.996 4.550 0.002 0.000 0.274 83 Y C 0.748 176.665 175.900 0.029 0.000 1.085 83 Y CA -0.656 57.430 58.100 -0.024 0.000 1.199 83 Y CB 0.228 38.707 38.460 0.031 0.000 1.317 83 Y HN 0.236 nan 8.280 nan 0.000 0.545 84 Y N 2.818 123.156 120.300 0.063 0.000 2.480 84 Y HA 0.248 4.799 4.550 0.002 0.000 0.341 84 Y C 0.605 176.455 175.900 -0.084 0.000 1.031 84 Y CA -1.000 57.066 58.100 -0.058 0.000 1.295 84 Y CB 0.460 38.887 38.460 -0.055 0.000 1.162 84 Y HN 0.121 nan 8.280 nan 0.000 0.523 85 L N 7.391 128.350 121.223 -0.440 0.000 2.645 85 L HA 0.022 4.363 4.340 0.002 0.000 0.235 85 L C 0.555 176.986 176.870 -0.731 0.000 1.150 85 L CA 0.129 54.692 54.840 -0.462 0.000 0.911 85 L CB -0.478 41.433 42.059 -0.246 0.000 1.077 85 L HN 0.816 nan 8.230 nan 0.000 0.438 86 L N -0.726 119.546 121.223 -1.584 0.000 3.843 86 L HA -0.271 4.070 4.340 0.002 0.000 0.411 86 L C 1.777 178.217 176.870 -0.718 0.000 1.205 86 L CA 0.138 54.232 54.840 -1.243 0.000 0.945 86 L CB -2.133 39.622 42.059 -0.507 0.000 1.929 86 L HN 0.416 nan 8.230 nan 0.000 0.934 87 G N -0.560 107.735 108.800 -0.841 0.000 2.476 87 G HA2 -0.269 3.692 3.960 0.002 0.000 0.218 87 G HA3 -0.269 3.692 3.960 0.002 0.000 0.218 87 G C 1.260 175.866 174.900 -0.490 0.000 1.164 87 G CA 1.624 46.110 45.100 -1.024 0.000 0.768 87 G HN 0.450 nan 8.290 nan 0.000 0.560 88 T N 0.770 115.271 114.554 -0.089 0.000 2.937 88 T HA 0.010 4.361 4.350 0.002 0.000 0.260 88 T C 2.861 177.522 174.700 -0.065 0.000 1.051 88 T CA 1.156 63.306 62.100 0.084 0.000 1.141 88 T CB -0.138 68.871 68.868 0.235 0.000 0.879 88 T HN 0.257 nan 8.240 nan 0.000 0.459 89 S N 2.325 117.981 115.700 -0.073 0.000 2.353 89 S HA -0.112 4.359 4.470 0.002 0.000 0.222 89 S C 2.014 176.496 174.600 -0.197 0.000 1.035 89 S CA 1.465 59.571 58.200 -0.157 0.000 1.025 89 S CB -0.470 62.653 63.200 -0.128 0.000 0.902 89 S HN 0.611 nan 8.310 nan 0.000 0.440 90 I N 1.325 121.784 120.570 -0.186 0.000 2.916 90 I HA 0.127 4.298 4.170 0.002 0.000 0.267 90 I C 2.036 178.082 176.117 -0.118 0.000 1.263 90 I CA 0.475 61.636 61.300 -0.233 0.000 1.471 90 I CB -0.938 36.924 38.000 -0.230 0.000 1.089 90 I HN 0.159 nan 8.210 nan 0.000 0.468 91 A N 1.353 124.122 122.820 -0.085 0.000 1.874 91 A HA -0.016 4.305 4.320 0.002 0.000 0.214 91 A C 2.340 179.715 177.584 -0.349 0.000 1.189 91 A CA 0.642 52.524 52.037 -0.259 0.000 0.615 91 A CB -0.317 18.460 19.000 -0.370 0.000 0.830 91 A HN 0.218 nan 8.150 nan 0.000 0.443 92 R N 0.139 120.426 120.500 -0.356 0.000 2.113 92 R HA -0.146 4.195 4.340 0.002 0.000 0.244 92 R C -0.413 175.720 176.300 -0.278 0.000 1.142 92 R CA 1.983 57.792 56.100 -0.486 0.000 0.953 92 R CB -2.565 27.273 30.300 -0.769 0.000 0.860 92 R HN 0.384 nan 8.270 nan 0.000 0.438 93 P HA -0.142 nan 4.420 nan 0.000 0.216 93 P C 1.713 179.109 177.300 0.159 0.000 1.153 93 P CA 0.892 64.041 63.100 0.082 0.000 0.858 93 P CB -0.119 31.592 31.700 0.018 0.000 0.789 94 L N -0.830 120.230 121.223 -0.272 0.000 1.989 94 L HA -0.203 4.138 4.340 0.002 0.000 0.211 94 L C 2.244 179.158 176.870 0.074 0.000 1.071 94 L CA 2.018 56.616 54.840 -0.405 0.000 0.749 94 L CB -0.778 40.769 42.059 -0.853 0.000 0.890 94 L HN -0.065 nan 8.230 nan 0.000 0.431 95 I N 0.015 120.616 120.570 0.052 0.000 2.127 95 I HA -0.315 3.856 4.170 0.002 0.000 0.241 95 I C 2.835 179.163 176.117 0.352 0.000 1.075 95 I CA 1.338 62.797 61.300 0.264 0.000 1.334 95 I CB -0.617 37.558 38.000 0.291 0.000 1.040 95 I HN 0.320 nan 8.210 nan 0.000 0.405 96 A N 0.828 123.850 122.820 0.337 0.000 1.908 96 A HA -0.300 4.021 4.320 0.002 0.000 0.218 96 A C 2.394 180.088 177.584 0.183 0.000 1.181 96 A CA 2.231 54.449 52.037 0.301 0.000 0.627 96 A CB -0.659 18.524 19.000 0.306 0.000 0.818 96 A HN 0.435 nan 8.150 nan 0.000 0.445 97 K N -1.268 119.256 120.400 0.206 0.000 2.063 97 K HA -0.262 4.059 4.320 0.002 0.000 0.208 97 K C 1.851 178.429 176.600 -0.036 0.000 1.048 97 K CA 2.034 58.374 56.287 0.088 0.000 0.928 97 K CB -0.317 32.305 32.500 0.204 0.000 0.713 97 K HN 0.631 nan 8.250 nan 0.000 0.442 98 H N 0.220 119.289 119.070 -0.002 0.000 2.428 98 H HA 0.035 4.592 4.556 0.002 0.000 0.296 98 H C 1.865 176.987 175.328 -0.344 0.000 1.062 98 H CA 1.316 57.243 56.048 -0.201 0.000 1.350 98 H CB 0.072 29.669 29.762 -0.275 0.000 1.403 98 H HN 0.101 nan 8.280 nan 0.000 0.533 99 L N -0.476 120.707 121.223 -0.067 0.000 2.012 99 L HA -0.186 4.155 4.340 0.002 0.000 0.210 99 L C 2.135 178.949 176.870 -0.093 0.000 1.073 99 L CA 1.004 55.798 54.840 -0.076 0.000 0.748 99 L CB -0.377 41.708 42.059 0.042 0.000 0.891 99 L HN 0.200 nan 8.230 nan 0.000 0.431 100 V N -0.349 119.524 119.914 -0.069 0.000 2.427 100 V HA -0.244 3.877 4.120 0.002 0.000 0.248 100 V C 2.658 178.693 176.094 -0.097 0.000 1.051 100 V CA 1.595 63.850 62.300 -0.074 0.000 1.048 100 V CB -0.650 31.135 31.823 -0.063 0.000 0.666 100 V HN 0.458 nan 8.190 nan 0.000 0.456 101 R N 0.155 120.574 120.500 -0.135 0.000 2.073 101 R HA -0.146 4.195 4.340 0.002 0.000 0.234 101 R C 2.292 178.515 176.300 -0.129 0.000 1.134 101 R CA 1.956 57.969 56.100 -0.145 0.000 0.952 101 R CB -0.336 29.836 30.300 -0.214 0.000 0.850 101 R HN 0.443 nan 8.270 nan 0.000 0.433 102 I N 0.923 121.392 120.570 -0.168 0.000 2.179 102 I HA -0.253 3.918 4.170 0.002 0.000 0.242 102 I C 2.615 178.677 176.117 -0.092 0.000 1.088 102 I CA 1.359 62.570 61.300 -0.149 0.000 1.357 102 I CB -0.415 37.445 38.000 -0.234 0.000 1.051 102 I HN 0.311 nan 8.210 nan 0.000 0.409 103 A N 0.034 122.803 122.820 -0.085 0.000 1.940 103 A HA -0.273 4.048 4.320 0.002 0.000 0.219 103 A C 2.234 179.790 177.584 -0.047 0.000 1.176 103 A CA 1.937 53.939 52.037 -0.057 0.000 0.631 103 A CB -0.600 18.368 19.000 -0.054 0.000 0.814 103 A HN 0.466 nan 8.150 nan 0.000 0.446 104 E N -0.365 119.803 120.200 -0.053 0.000 2.106 104 E HA -0.171 4.180 4.350 0.002 0.000 0.192 104 E C 1.935 178.514 176.600 -0.035 0.000 0.984 104 E CA 1.264 57.639 56.400 -0.041 0.000 0.806 104 E CB -0.040 29.632 29.700 -0.047 0.000 0.750 104 E HN 0.769 nan 8.360 nan 0.000 0.458 105 E N 0.017 120.192 120.200 -0.042 0.000 2.158 105 E HA -0.117 4.234 4.350 0.002 0.000 0.191 105 E C 1.596 178.182 176.600 -0.024 0.000 0.982 105 E CA 0.592 56.973 56.400 -0.032 0.000 0.823 105 E CB 0.137 29.815 29.700 -0.035 0.000 0.766 105 E HN 0.166 nan 8.360 nan 0.000 0.468 106 E N -0.116 120.068 120.200 -0.027 0.000 2.478 106 E HA 0.029 4.380 4.350 0.002 0.000 0.194 106 E C 0.988 177.578 176.600 -0.016 0.000 1.045 106 E CA 0.521 56.909 56.400 -0.019 0.000 0.868 106 E CB 0.645 30.332 29.700 -0.020 0.000 0.885 106 E HN 0.351 nan 8.360 nan 0.000 0.505 107 G N 1.518 110.307 108.800 -0.018 0.000 2.198 107 G HA2 -0.264 3.697 3.960 0.002 0.000 0.257 107 G HA3 -0.264 3.697 3.960 0.002 0.000 0.257 107 G C 0.317 175.208 174.900 -0.015 0.000 1.042 107 G CA 0.309 45.401 45.100 -0.014 0.000 0.791 107 G HN 0.464 nan 8.290 nan 0.000 0.502 108 A N -0.166 122.642 122.820 -0.021 0.000 2.309 108 A HA 0.723 5.044 4.320 0.002 0.000 0.298 108 A C 1.156 178.726 177.584 -0.025 0.000 1.165 108 A CA 0.493 52.516 52.037 -0.025 0.000 0.821 108 A CB 0.513 19.494 19.000 -0.032 0.000 1.102 108 A HN 0.876 nan 8.150 nan 0.000 0.500 109 E N 1.625 121.810 120.200 -0.024 0.000 2.400 109 E HA 0.397 4.748 4.350 0.002 0.000 0.195 109 E C 0.492 177.074 176.600 -0.030 0.000 1.012 109 E CA 0.729 57.118 56.400 -0.018 0.000 0.875 109 E CB 0.202 29.898 29.700 -0.007 0.000 0.859 109 E HN 0.665 nan 8.360 nan 0.000 0.498 110 A N 1.430 124.217 122.820 -0.055 0.000 2.527 110 A HA 0.692 5.013 4.320 0.002 0.000 0.293 110 A C -0.708 176.823 177.584 -0.088 0.000 1.117 110 A CA -1.036 50.953 52.037 -0.080 0.000 0.723 110 A CB 1.218 20.143 19.000 -0.126 0.000 1.313 110 A HN 0.340 nan 8.150 nan 0.000 0.411 111 I N -2.634 117.877 120.570 -0.099 0.000 3.002 111 I HA 0.976 5.147 4.170 0.002 0.000 0.310 111 I C -0.285 175.757 176.117 -0.126 0.000 1.087 111 I CA -1.153 60.093 61.300 -0.088 0.000 1.017 111 I CB 2.244 40.203 38.000 -0.068 0.000 1.226 111 I HN 0.974 nan 8.210 nan 0.000 0.443 112 A N 1.940 124.686 122.820 -0.123 0.000 2.556 112 A HA 0.924 5.245 4.320 0.002 0.000 0.294 112 A C -1.442 176.022 177.584 -0.200 0.000 1.091 112 A CA -0.463 51.453 52.037 -0.202 0.000 0.704 112 A CB 1.403 20.314 19.000 -0.149 0.000 1.300 112 A HN 1.148 nan 8.150 nan 0.000 0.406 113 H N -2.024 116.910 119.070 -0.227 0.000 3.016 113 H HA 0.670 5.227 4.556 0.002 0.000 0.362 113 H C 0.117 175.351 175.328 -0.156 0.000 1.233 113 H CA -0.326 55.515 56.048 -0.345 0.000 1.124 113 H CB 1.319 30.588 29.762 -0.822 0.000 1.850 113 H HN 0.809 nan 8.280 nan 0.000 0.549 114 G N -0.016 108.865 108.800 0.135 0.000 3.702 114 G HA2 0.499 4.460 3.960 0.002 0.000 0.288 114 G HA3 0.499 4.460 3.960 0.002 0.000 0.288 114 G C 0.042 175.137 174.900 0.326 0.000 1.193 114 G CA 0.039 45.312 45.100 0.288 0.000 0.952 114 G HN 0.866 nan 8.290 nan 0.000 0.544 115 A N 0.812 123.869 122.820 0.396 0.000 2.371 115 A HA 0.643 4.964 4.320 0.002 0.000 0.257 115 A C 1.054 178.600 177.584 -0.062 0.000 1.089 115 A CA 0.192 52.304 52.037 0.125 0.000 0.794 115 A CB 0.299 19.381 19.000 0.138 0.000 1.029 115 A HN 0.564 nan 8.150 nan 0.000 0.488 116 T N -0.535 113.791 114.554 -0.381 0.000 2.754 116 T HA 0.411 4.762 4.350 0.002 0.000 0.286 116 T C 1.251 175.877 174.700 -0.124 0.000 0.997 116 T CA 0.145 61.966 62.100 -0.464 0.000 0.982 116 T CB 0.895 69.392 68.868 -0.618 0.000 1.027 116 T HN 0.971 nan 8.240 nan 0.000 0.529 117 G N -0.521 108.244 108.800 -0.059 0.000 2.712 117 G HA2 0.035 3.996 3.960 0.002 0.000 0.212 117 G HA3 0.035 3.996 3.960 0.002 0.000 0.212 117 G C 1.244 176.129 174.900 -0.024 0.000 1.142 117 G CA -0.196 44.900 45.100 -0.007 0.000 0.789 117 G HN 0.755 nan 8.290 nan 0.000 0.535 118 K N 0.032 120.398 120.400 -0.056 0.000 2.404 118 K HA 0.220 4.541 4.320 0.002 0.000 0.194 118 K C 1.344 177.919 176.600 -0.042 0.000 1.023 118 K CA 0.115 56.377 56.287 -0.043 0.000 1.094 118 K CB 0.875 33.346 32.500 -0.047 0.000 0.841 118 K HN 0.234 nan 8.250 nan 0.000 0.523 119 G N -0.053 108.711 108.800 -0.060 0.000 2.887 119 G HA2 0.087 4.048 3.960 0.002 0.000 0.277 119 G HA3 0.087 4.048 3.960 0.002 0.000 0.277 119 G C 0.073 174.948 174.900 -0.042 0.000 1.346 119 G CA -0.550 44.520 45.100 -0.051 0.000 1.058 119 G HN -0.076 nan 8.290 nan 0.000 0.535 120 N N -0.221 118.438 118.700 -0.069 0.000 2.290 120 N HA -0.070 4.671 4.740 0.002 0.000 0.179 120 N C 1.422 176.847 175.510 -0.142 0.000 1.016 120 N CA 0.561 53.552 53.050 -0.099 0.000 0.871 120 N CB 0.077 38.404 38.487 -0.266 0.000 0.987 120 N HN 0.417 nan 8.380 nan 0.000 0.431 121 D N 1.998 122.295 120.400 -0.170 0.000 2.133 121 D HA -0.212 4.429 4.640 0.002 0.000 0.192 121 D C 2.116 178.301 176.300 -0.192 0.000 1.001 121 D CA 1.125 54.978 54.000 -0.246 0.000 0.844 121 D CB -0.237 40.467 40.800 -0.159 0.000 0.944 121 D HN 0.565 nan 8.370 nan 0.000 0.447 122 Q N 0.458 120.214 119.800 -0.073 0.000 2.112 122 Q HA -0.137 4.204 4.340 0.002 0.000 0.206 122 Q C 2.192 178.189 176.000 -0.003 0.000 0.987 122 Q CA 1.541 57.325 55.803 -0.032 0.000 0.858 122 Q CB -0.525 28.273 28.738 0.099 0.000 0.905 122 Q HN 0.174 nan 8.270 nan 0.000 0.420 123 V N 1.200 121.103 119.914 -0.019 0.000 2.358 123 V HA -0.207 3.914 4.120 0.002 0.000 0.246 123 V C 2.450 178.499 176.094 -0.074 0.000 1.047 123 V CA 2.079 64.379 62.300 -0.001 0.000 1.035 123 V CB -0.671 31.192 31.823 0.065 0.000 0.658 123 V HN 0.320 nan 8.190 nan 0.000 0.452 124 R N -0.531 119.865 120.500 -0.173 0.000 2.070 124 R HA -0.122 4.219 4.340 0.002 0.000 0.233 124 R C 2.285 178.465 176.300 -0.200 0.000 1.137 124 R CA 2.005 57.956 56.100 -0.247 0.000 0.945 124 R CB -0.566 29.495 30.300 -0.398 0.000 0.845 124 R HN 0.444 nan 8.270 nan 0.000 0.430 125 F N 1.043 120.897 119.950 -0.160 0.000 2.069 125 F HA -0.221 4.307 4.527 0.002 0.000 0.298 125 F C 2.457 178.204 175.800 -0.089 0.000 1.113 125 F CA 1.458 59.370 58.000 -0.147 0.000 1.214 125 F CB -0.161 38.642 39.000 -0.328 0.000 0.978 125 F HN 0.087 nan 8.300 nan 0.000 0.474 126 E N 0.313 120.583 120.200 0.117 0.000 2.072 126 E HA -0.183 4.168 4.350 0.002 0.000 0.191 126 E C 2.285 178.922 176.600 0.060 0.000 0.985 126 E CA 1.074 57.480 56.400 0.010 0.000 0.801 126 E CB -0.313 29.452 29.700 0.109 0.000 0.750 126 E HN 0.406 nan 8.360 nan 0.000 0.452 127 L N 0.856 122.133 121.223 0.089 0.000 2.079 127 L HA -0.198 4.143 4.340 0.002 0.000 0.210 127 L C 2.946 179.898 176.870 0.137 0.000 1.081 127 L CA 1.683 56.579 54.840 0.093 0.000 0.752 127 L CB -0.768 41.207 42.059 -0.140 0.000 0.896 127 L HN 0.339 nan 8.230 nan 0.000 0.433 128 T N -2.270 112.366 114.554 0.138 0.000 2.942 128 T HA -0.023 4.328 4.350 0.002 0.000 0.265 128 T C 1.917 176.698 174.700 0.134 0.000 1.062 128 T CA 0.851 63.097 62.100 0.243 0.000 1.139 128 T CB -0.030 69.072 68.868 0.391 0.000 0.883 128 T HN 0.284 nan 8.240 nan 0.000 0.468 129 A N 0.565 123.414 122.820 0.048 0.000 1.858 129 A HA 0.016 4.338 4.320 0.002 0.000 0.216 129 A C 2.170 179.722 177.584 -0.054 0.000 1.190 129 A CA 1.585 53.585 52.037 -0.061 0.000 0.617 129 A CB -1.360 17.523 19.000 -0.195 0.000 0.827 129 A HN 0.700 nan 8.150 nan 0.000 0.443 130 Y N -0.346 119.998 120.300 0.073 0.000 2.293 130 Y HA -0.085 4.466 4.550 0.002 0.000 0.291 130 Y C 2.867 178.800 175.900 0.056 0.000 1.137 130 Y CA 0.599 58.734 58.100 0.058 0.000 1.202 130 Y CB -0.176 38.321 38.460 0.063 0.000 0.990 130 Y HN 0.365 nan 8.280 nan 0.000 0.537 131 A N -0.155 122.796 122.820 0.219 0.000 1.969 131 A HA -0.088 4.233 4.320 0.002 0.000 0.218 131 A C 2.057 179.687 177.584 0.078 0.000 1.169 131 A CA 1.202 53.336 52.037 0.161 0.000 0.635 131 A CB -0.707 18.414 19.000 0.202 0.000 0.810 131 A HN 0.485 nan 8.150 nan 0.000 0.445 132 L N -1.987 119.250 121.223 0.024 0.000 2.249 132 L HA 0.154 4.495 4.340 0.002 0.000 0.207 132 L C 1.123 177.983 176.870 -0.016 0.000 1.090 132 L CA 0.719 55.525 54.840 -0.056 0.000 0.802 132 L CB 0.119 42.090 42.059 -0.146 0.000 0.947 132 L HN 0.212 nan 8.230 nan 0.000 0.453 133 K N 0.422 120.836 120.400 0.024 0.000 2.764 133 K HA 0.196 4.517 4.320 0.002 0.000 0.239 133 K C -2.114 174.547 176.600 0.101 0.000 1.048 133 K CA -1.303 55.006 56.287 0.036 0.000 1.057 133 K CB 1.785 34.288 32.500 0.005 0.000 1.251 133 K HN -0.264 nan 8.250 nan 0.000 0.524 134 P HA -0.190 nan 4.420 nan 0.000 0.218 134 P C 0.376 177.774 177.300 0.164 0.000 1.146 134 P CA 1.332 64.526 63.100 0.158 0.000 0.813 134 P CB 0.260 32.014 31.700 0.090 0.000 0.778 135 D N -1.257 119.209 120.400 0.111 0.000 2.340 135 D HA 0.005 4.647 4.640 0.002 0.000 0.220 135 D C 0.995 177.359 176.300 0.106 0.000 1.039 135 D CA -0.543 53.514 54.000 0.094 0.000 0.866 135 D CB -0.880 39.952 40.800 0.054 0.000 0.913 135 D HN 0.138 nan 8.370 nan 0.000 0.523 136 I N 0.862 121.500 120.570 0.113 0.000 2.948 136 I HA 0.042 4.213 4.170 0.002 0.000 0.290 136 I C 0.168 176.345 176.117 0.100 0.000 1.226 136 I CA -0.028 61.308 61.300 0.060 0.000 1.413 136 I CB 0.404 38.396 38.000 -0.013 0.000 1.352 136 I HN -0.264 nan 8.210 nan 0.000 0.597 137 K N 4.616 125.037 120.400 0.035 0.000 2.182 137 K HA 0.661 4.982 4.320 0.002 0.000 0.262 137 K C -1.458 175.122 176.600 -0.033 0.000 0.957 137 K CA -0.553 55.761 56.287 0.046 0.000 0.842 137 K CB 1.596 34.107 32.500 0.018 0.000 1.099 137 K HN 0.387 nan 8.250 nan 0.000 0.438 138 V N 4.988 124.893 119.914 -0.015 0.000 2.495 138 V HA 0.488 4.609 4.120 0.002 0.000 0.298 138 V C -0.438 175.608 176.094 -0.080 0.000 1.031 138 V CA -0.802 61.448 62.300 -0.083 0.000 0.871 138 V CB 1.485 33.242 31.823 -0.110 0.000 0.988 138 V HN 0.638 nan 8.190 nan 0.000 0.432 139 I N 3.683 124.153 120.570 -0.166 0.000 2.406 139 I HA 0.710 4.881 4.170 0.002 0.000 0.290 139 I C 0.122 176.057 176.117 -0.304 0.000 0.999 139 I CA -0.589 60.604 61.300 -0.178 0.000 1.124 139 I CB 1.921 39.772 38.000 -0.248 0.000 1.289 139 I HN 0.677 nan 8.210 nan 0.000 0.441 140 A N 7.798 130.446 122.820 -0.287 0.000 2.536 140 A HA 0.581 4.902 4.320 0.002 0.000 0.329 140 A C -2.087 175.233 177.584 -0.440 0.000 1.321 140 A CA -1.433 50.332 52.037 -0.454 0.000 0.804 140 A CB 0.371 19.192 19.000 -0.299 0.000 1.126 140 A HN 0.460 nan 8.150 nan 0.000 0.480 141 P HA -0.195 nan 4.420 nan 0.000 0.217 141 P C 0.849 177.069 177.300 -1.799 0.000 1.151 141 P CA 1.445 63.783 63.100 -1.270 0.000 0.849 141 P CB 0.047 30.946 31.700 -1.334 0.000 0.787 142 W N -0.298 120.147 121.300 -1.426 0.000 2.364 142 W HA -0.092 4.569 4.660 0.002 0.000 0.281 142 W C 2.302 178.390 176.519 -0.718 0.000 1.219 142 W CA 0.986 57.617 57.345 -1.191 0.000 1.220 142 W CB -0.463 28.697 29.460 -0.499 0.000 1.127 142 W HN -0.069 nan 8.180 nan 0.000 0.556 143 R N -0.301 120.010 120.500 -0.315 0.000 2.280 143 R HA 0.026 4.367 4.340 0.002 0.000 0.195 143 R C 1.298 177.512 176.300 -0.145 0.000 0.935 143 R CA 0.838 56.853 56.100 -0.142 0.000 1.033 143 R CB -0.006 30.258 30.300 -0.060 0.000 0.964 143 R HN 0.333 nan 8.270 nan 0.000 0.489 144 E N -0.203 119.831 120.200 -0.275 0.000 2.330 144 E HA -0.011 4.340 4.350 0.002 0.000 0.200 144 E C 0.158 176.786 176.600 0.046 0.000 0.922 144 E CA -0.167 56.193 56.400 -0.066 0.000 0.935 144 E CB 0.030 29.785 29.700 0.092 0.000 0.917 144 E HN 0.137 nan 8.360 nan 0.000 0.491 145 W N 0.899 122.054 121.300 -0.242 0.000 1.966 145 W HA 0.337 4.998 4.660 0.002 0.000 0.367 145 W C 0.740 177.116 176.519 -0.239 0.000 1.451 145 W CA -0.866 56.318 57.345 -0.268 0.000 1.538 145 W CB -0.236 28.757 29.460 -0.778 0.000 1.251 145 W HN -0.362 nan 8.180 nan 0.000 0.671 146 S N -0.136 115.515 115.700 -0.083 0.000 2.539 146 S HA 0.211 4.682 4.470 0.002 0.000 0.221 146 S C 0.096 174.552 174.600 -0.240 0.000 0.987 146 S CA -0.614 57.501 58.200 -0.143 0.000 0.929 146 S CB -0.614 62.497 63.200 -0.149 0.000 0.832 146 S HN 0.275 nan 8.310 nan 0.000 0.492 147 F N 2.914 122.638 119.950 -0.377 0.000 2.612 147 F HA -0.030 4.498 4.527 0.002 0.000 0.389 147 F C 1.428 177.129 175.800 -0.165 0.000 1.055 147 F CA 0.218 57.961 58.000 -0.428 0.000 1.232 147 F CB 0.179 38.648 39.000 -0.886 0.000 1.044 147 F HN 0.123 nan 8.300 nan 0.000 0.560 148 Q N 2.882 122.737 119.800 0.092 0.000 2.286 148 Q HA 0.403 4.744 4.340 0.002 0.000 0.281 148 Q C 0.387 176.436 176.000 0.082 0.000 0.897 148 Q CA -0.329 55.528 55.803 0.089 0.000 1.023 148 Q CB 0.835 29.610 28.738 0.062 0.000 1.151 148 Q HN 0.921 nan 8.270 nan 0.000 0.445 149 G N 0.025 108.871 108.800 0.077 0.000 2.345 149 G HA2 -0.078 3.883 3.960 0.002 0.000 0.310 149 G HA3 -0.078 3.883 3.960 0.002 0.000 0.310 149 G C -0.470 174.422 174.900 -0.014 0.000 1.476 149 G CA -0.901 44.231 45.100 0.053 0.000 0.978 149 G HN 0.123 nan 8.290 nan 0.000 0.656 150 R N 0.574 121.075 120.500 0.002 0.000 2.115 150 R HA -0.136 4.205 4.340 0.002 0.000 0.239 150 R C 2.639 178.888 176.300 -0.084 0.000 1.133 150 R CA 2.875 58.952 56.100 -0.037 0.000 0.935 150 R CB -0.622 29.676 30.300 -0.003 0.000 0.853 150 R HN 0.551 nan 8.270 nan 0.000 0.433 151 K N 0.770 121.143 120.400 -0.045 0.000 2.015 151 K HA -0.216 4.105 4.320 0.002 0.000 0.220 151 K C 2.061 178.626 176.600 -0.059 0.000 1.055 151 K CA 2.421 58.684 56.287 -0.040 0.000 0.951 151 K CB -0.626 31.866 32.500 -0.012 0.000 0.725 151 K HN 0.424 nan 8.250 nan 0.000 0.449 152 E N 0.184 120.355 120.200 -0.049 0.000 2.114 152 E HA -0.232 4.119 4.350 0.002 0.000 0.199 152 E C 2.105 178.598 176.600 -0.178 0.000 1.008 152 E CA 1.750 58.137 56.400 -0.021 0.000 0.810 152 E CB -0.238 29.509 29.700 0.079 0.000 0.739 152 E HN 0.310 nan 8.360 nan 0.000 0.456 153 M N -0.120 119.207 119.600 -0.456 0.000 2.086 153 M HA -0.174 4.307 4.480 0.002 0.000 0.261 153 M C 2.254 178.368 176.300 -0.311 0.000 1.067 153 M CA 1.122 55.964 55.300 -0.763 0.000 1.116 153 M CB -0.272 31.845 32.600 -0.805 0.000 1.348 153 M HN 0.094 nan 8.290 nan 0.000 0.407 154 I N 0.799 121.263 120.570 -0.176 0.000 2.118 154 I HA -0.275 3.896 4.170 0.002 0.000 0.241 154 I C 2.704 178.801 176.117 -0.033 0.000 1.070 154 I CA 1.911 63.162 61.300 -0.082 0.000 1.327 154 I CB -0.977 36.989 38.000 -0.056 0.000 1.034 154 I HN 0.226 nan 8.210 nan 0.000 0.405 155 A N -0.563 122.249 122.820 -0.014 0.000 1.865 155 A HA -0.317 4.004 4.320 0.002 0.000 0.217 155 A C 2.430 180.056 177.584 0.070 0.000 1.191 155 A CA 2.032 54.083 52.037 0.024 0.000 0.623 155 A CB -1.431 17.592 19.000 0.039 0.000 0.826 155 A HN 0.537 nan 8.150 nan 0.000 0.444 156 Y N 0.768 121.055 120.300 -0.022 0.000 2.139 156 Y HA -0.246 4.305 4.550 0.002 0.000 0.282 156 Y C 2.620 178.592 175.900 0.120 0.000 1.179 156 Y CA 1.736 59.883 58.100 0.078 0.000 1.161 156 Y CB -0.509 37.972 38.460 0.034 0.000 0.970 156 Y HN 0.335 nan 8.280 nan 0.000 0.511 157 A N 0.343 123.228 122.820 0.109 0.000 1.865 157 A HA -0.232 4.089 4.320 0.002 0.000 0.217 157 A C 2.085 179.676 177.584 0.011 0.000 1.191 157 A CA 2.022 54.087 52.037 0.045 0.000 0.623 157 A CB -0.803 18.213 19.000 0.025 0.000 0.826 157 A HN 0.666 nan 8.150 nan 0.000 0.444 158 E N -0.198 120.001 120.200 -0.002 0.000 2.110 158 E HA -0.105 4.247 4.350 0.002 0.000 0.193 158 E C 2.294 178.861 176.600 -0.056 0.000 0.988 158 E CA 0.825 57.212 56.400 -0.020 0.000 0.804 158 E CB -0.349 29.340 29.700 -0.019 0.000 0.745 158 E HN 0.615 nan 8.360 nan 0.000 0.458 159 A N 1.370 124.140 122.820 -0.083 0.000 1.948 159 A HA -0.214 4.107 4.320 0.002 0.000 0.220 159 A C 1.328 178.715 177.584 -0.328 0.000 1.177 159 A CA 1.752 53.671 52.037 -0.196 0.000 0.636 159 A CB -0.692 18.170 19.000 -0.230 0.000 0.815 159 A HN 0.267 nan 8.150 nan 0.000 0.449 160 H N -1.136 117.802 119.070 -0.220 0.000 2.519 160 H HA 0.419 4.976 4.556 0.002 0.000 0.289 160 H C 1.139 176.407 175.328 -0.100 0.000 1.040 160 H CA 0.044 55.986 56.048 -0.177 0.000 1.165 160 H CB -0.304 29.317 29.762 -0.235 0.000 1.462 160 H HN 0.592 nan 8.280 nan 0.000 0.555 161 G N 1.562 110.355 108.800 -0.012 0.000 2.296 161 G HA2 -0.265 3.696 3.960 0.002 0.000 0.263 161 G HA3 -0.265 3.696 3.960 0.002 0.000 0.263 161 G C -0.339 174.572 174.900 0.019 0.000 0.887 161 G CA 0.121 45.218 45.100 -0.005 0.000 1.318 161 G HN 0.430 nan 8.290 nan 0.000 0.403 162 I N 2.493 123.076 120.570 0.021 0.000 2.499 162 I HA 0.256 4.427 4.170 0.002 0.000 0.288 162 I C -2.089 174.041 176.117 0.021 0.000 1.048 162 I CA -2.498 58.821 61.300 0.032 0.000 1.062 162 I CB 2.488 40.516 38.000 0.047 0.000 1.238 162 I HN 0.041 nan 8.210 nan 0.000 0.426 163 P HA -0.026 nan 4.420 nan 0.000 0.261 163 P C -0.792 176.513 177.300 0.008 0.000 1.173 163 P CA 0.075 63.183 63.100 0.013 0.000 0.760 163 P CB 0.307 32.017 31.700 0.017 0.000 0.783 164 V N 1.899 121.812 119.914 -0.002 0.000 3.001 164 V HA 0.710 4.831 4.120 0.002 0.000 0.314 164 V C -2.012 174.075 176.094 -0.013 0.000 1.099 164 V CA -2.096 60.199 62.300 -0.008 0.000 0.989 164 V CB 0.139 31.954 31.823 -0.013 0.000 1.040 164 V HN 0.375 nan 8.190 nan 0.000 0.434 172 Y N -0.179 120.106 120.300 -0.025 0.000 2.661 172 Y HA 0.618 5.169 4.550 0.002 0.000 0.339 172 Y C -0.874 175.013 175.900 -0.022 0.000 1.186 172 Y CA -1.073 57.012 58.100 -0.026 0.000 1.137 172 Y CB -0.023 38.422 38.460 -0.026 0.000 1.354 172 Y HN 0.109 nan 8.280 nan 0.000 0.469 173 S N 3.429 119.229 115.700 0.167 0.000 2.638 173 S HA 0.946 5.417 4.470 0.002 0.000 0.298 173 S C -0.534 174.096 174.600 0.049 0.000 1.111 173 S CA -0.737 57.505 58.200 0.068 0.000 1.027 173 S CB 1.650 64.847 63.200 -0.006 0.000 1.064 173 S HN 0.999 nan 8.310 nan 0.000 0.525 174 M N 0.405 119.974 119.600 -0.051 0.000 2.631 174 M HA 0.732 5.213 4.480 0.002 0.000 0.288 174 M C -1.946 174.232 176.300 -0.205 0.000 1.260 174 M CA -0.752 54.407 55.300 -0.236 0.000 0.842 174 M CB 1.922 34.296 32.600 -0.377 0.000 1.743 174 M HN 0.624 nan 8.290 nan 0.000 0.461 175 D N 0.837 121.074 120.400 -0.271 0.000 2.855 175 D HA 0.739 5.380 4.640 0.002 0.000 0.241 175 D C -1.869 174.328 176.300 -0.171 0.000 1.277 175 D CA -0.052 53.855 54.000 -0.155 0.000 0.918 175 D CB 2.052 42.811 40.800 -0.069 0.000 1.462 175 D HN 0.965 nan 8.370 nan 0.000 0.559 176 A N 3.326 126.083 122.820 -0.106 0.000 2.380 176 A HA 0.888 5.209 4.320 0.002 0.000 0.315 176 A C -0.716 176.867 177.584 -0.001 0.000 1.101 176 A CA -0.664 51.342 52.037 -0.052 0.000 0.771 176 A CB 1.257 20.219 19.000 -0.063 0.000 1.287 176 A HN 0.766 nan 8.150 nan 0.000 0.436 177 N N -0.570 118.178 118.700 0.080 0.000 3.261 177 N HA 0.174 4.915 4.740 0.002 0.000 0.248 177 N C -0.016 175.592 175.510 0.164 0.000 1.498 177 N CA -0.783 52.295 53.050 0.046 0.000 0.884 177 N CB 0.169 38.610 38.487 -0.077 0.000 1.428 177 N HN 0.322 nan 8.380 nan 0.000 0.517 178 L N -0.402 120.950 121.223 0.216 0.000 2.189 178 L HA -0.052 4.289 4.340 0.002 0.000 0.214 178 L C 1.599 178.610 176.870 0.235 0.000 1.097 178 L CA 1.273 56.258 54.840 0.242 0.000 0.764 178 L CB -0.252 41.982 42.059 0.292 0.000 0.900 178 L HN 0.585 nan 8.230 nan 0.000 0.436 179 L N -1.677 119.727 121.223 0.303 0.000 2.202 179 L HA -0.009 4.332 4.340 0.002 0.000 0.205 179 L C 0.789 177.808 176.870 0.250 0.000 1.083 179 L CA 0.319 55.265 54.840 0.177 0.000 0.790 179 L CB 0.091 42.186 42.059 0.060 0.000 0.942 179 L HN 0.512 nan 8.230 nan 0.000 0.452 180 H N -2.431 116.729 119.070 0.149 0.000 2.865 180 H HA 0.393 4.951 4.556 0.002 0.000 0.265 180 H C -1.462 173.945 175.328 0.133 0.000 1.477 180 H CA -1.318 54.826 56.048 0.161 0.000 1.157 180 H CB 0.719 30.607 29.762 0.209 0.000 1.858 180 H HN -0.123 nan 8.280 nan 0.000 0.594 181 I N 1.915 122.369 120.570 -0.193 0.000 2.534 181 I HA 0.392 4.563 4.170 0.002 0.000 0.288 181 I C -0.361 175.356 176.117 -0.666 0.000 1.077 181 I CA -0.726 60.323 61.300 -0.419 0.000 1.051 181 I CB 2.120 40.006 38.000 -0.189 0.000 1.234 181 I HN 0.753 nan 8.210 nan 0.000 0.425 182 S N 5.027 120.257 115.700 -0.784 0.000 2.549 182 S HA 0.750 5.221 4.470 0.002 0.000 0.297 182 S C -1.240 172.887 174.600 -0.789 0.000 1.115 182 S CA -0.572 57.287 58.200 -0.568 0.000 1.059 182 S CB 1.480 64.588 63.200 -0.154 0.000 1.046 182 S HN 0.401 nan 8.310 nan 0.000 0.506 183 Y N 0.007 120.050 120.300 -0.429 0.000 2.425 183 Y HA 0.748 5.299 4.550 0.002 0.000 0.344 183 Y C 0.194 175.893 175.900 -0.335 0.000 0.969 183 Y CA -0.671 57.214 58.100 -0.359 0.000 1.052 183 Y CB 2.118 40.253 38.460 -0.541 0.000 1.215 183 Y HN 0.921 nan 8.280 nan 0.000 0.451 184 E N 0.786 120.953 120.200 -0.055 0.000 2.388 184 E HA 0.570 4.921 4.350 0.002 0.000 0.280 184 E C -0.434 176.175 176.600 0.016 0.000 1.019 184 E CA -0.163 56.202 56.400 -0.059 0.000 0.806 184 E CB 2.161 31.809 29.700 -0.086 0.000 1.246 184 E HN 0.918 nan 8.360 nan 0.000 0.443 185 G N 0.861 109.666 108.800 0.008 0.000 2.698 185 G HA2 0.214 4.175 3.960 0.002 0.000 0.225 185 G HA3 0.214 4.175 3.960 0.002 0.000 0.225 185 G C 0.670 175.606 174.900 0.060 0.000 1.345 185 G CA -0.161 44.955 45.100 0.026 0.000 0.871 185 G HN 1.578 nan 8.290 nan 0.000 0.540 186 G N -1.859 106.970 108.800 0.048 0.000 2.614 186 G HA2 -0.069 3.892 3.960 0.002 0.000 0.303 186 G HA3 -0.069 3.892 3.960 0.002 0.000 0.303 186 G C 1.467 176.400 174.900 0.055 0.000 1.270 186 G CA 2.354 47.486 45.100 0.054 0.000 0.988 186 G HN 2.141 nan 8.290 nan 0.000 0.551 187 V N 0.465 120.424 119.914 0.074 0.000 2.688 187 V HA -0.131 3.991 4.120 0.002 0.000 0.256 187 V C 2.850 178.955 176.094 0.017 0.000 1.084 187 V CA 2.109 64.437 62.300 0.047 0.000 1.103 187 V CB -0.561 31.294 31.823 0.054 0.000 0.688 187 V HN 0.477 nan 8.190 nan 0.000 0.480 188 L N -0.106 121.124 121.223 0.011 0.000 2.376 188 L HA -0.024 4.318 4.340 0.002 0.000 0.219 188 L C 2.285 179.147 176.870 -0.012 0.000 1.133 188 L CA 1.239 56.057 54.840 -0.036 0.000 0.816 188 L CB -1.113 40.903 42.059 -0.073 0.000 0.933 188 L HN 0.432 nan 8.230 nan 0.000 0.449 189 E N -0.866 119.341 120.200 0.011 0.000 2.409 189 E HA -0.155 4.196 4.350 0.002 0.000 0.198 189 E C 0.317 176.937 176.600 0.033 0.000 1.024 189 E CA 0.334 56.746 56.400 0.020 0.000 0.861 189 E CB 0.024 29.738 29.700 0.024 0.000 0.788 189 E HN 0.294 nan 8.360 nan 0.000 0.521 190 D N 0.734 121.157 120.400 0.038 0.000 2.428 190 D HA 0.032 4.673 4.640 0.002 0.000 0.221 190 D C -1.542 174.806 176.300 0.079 0.000 1.123 190 D CA -2.607 51.434 54.000 0.068 0.000 0.869 190 D CB 1.097 41.945 40.800 0.080 0.000 1.032 190 D HN -0.118 nan 8.370 nan 0.000 0.506 191 P HA -0.114 nan 4.420 nan 0.000 0.223 191 P C 1.102 178.500 177.300 0.163 0.000 1.144 191 P CA 0.602 63.762 63.100 0.101 0.000 0.783 191 P CB 0.046 31.810 31.700 0.107 0.000 0.771 192 W N 0.718 122.009 121.300 -0.014 0.000 3.077 192 W HA 0.379 5.040 4.660 0.002 0.000 0.266 192 W C -0.382 176.126 176.519 -0.018 0.000 1.300 192 W CA 0.057 57.394 57.345 -0.013 0.000 1.586 192 W CB 0.479 29.934 29.460 -0.008 0.000 1.103 192 W HN -0.176 nan 8.180 nan 0.000 0.652 193 A N 2.009 124.826 122.820 -0.005 0.000 2.274 193 A HA 0.243 4.564 4.320 0.002 0.000 0.309 193 A C -0.212 177.290 177.584 -0.135 0.000 1.226 193 A CA -0.415 51.569 52.037 -0.087 0.000 0.853 193 A CB 0.451 19.449 19.000 -0.004 0.000 1.146 193 A HN 0.361 nan 8.150 nan 0.000 0.518 194 E N 3.357 123.450 120.200 -0.179 0.000 2.392 194 E HA 0.266 4.617 4.350 0.002 0.000 0.264 194 E C -2.191 174.323 176.600 -0.143 0.000 1.024 194 E CA -1.404 54.899 56.400 -0.162 0.000 0.903 194 E CB 0.310 29.912 29.700 -0.162 0.000 0.963 194 E HN 0.393 nan 8.360 nan 0.000 0.432 195 P HA 0.037 nan 4.420 nan 0.000 0.262 195 P C -2.368 174.802 177.300 -0.217 0.000 1.182 195 P CA -0.665 62.280 63.100 -0.257 0.000 0.761 195 P CB 0.045 31.513 31.700 -0.387 0.000 0.795 196 P HA -0.051 nan 4.420 nan 0.000 0.266 196 P C -0.551 176.669 177.300 -0.134 0.000 1.193 196 P CA 0.132 63.159 63.100 -0.122 0.000 0.770 196 P CB 0.568 32.234 31.700 -0.057 0.000 0.836 197 K N 0.937 121.295 120.400 -0.070 0.000 2.382 197 K HA 0.380 4.701 4.320 0.002 0.000 0.275 197 K C 1.144 177.719 176.600 -0.041 0.000 1.009 197 K CA -0.092 56.170 56.287 -0.042 0.000 0.970 197 K CB -0.465 32.022 32.500 -0.023 0.000 0.934 197 K HN 0.753 nan 8.250 nan 0.000 0.479 198 G N 1.872 110.661 108.800 -0.019 0.000 2.143 198 G HA2 -0.320 3.641 3.960 0.002 0.000 0.249 198 G HA3 -0.320 3.641 3.960 0.002 0.000 0.249 198 G C 0.473 175.340 174.900 -0.056 0.000 0.981 198 G CA 0.458 45.552 45.100 -0.010 0.000 0.665 198 G HN 0.757 nan 8.290 nan 0.000 0.528 199 M N -0.592 118.880 119.600 -0.213 0.000 2.160 199 M HA 0.365 4.846 4.480 0.002 0.000 0.264 199 M C 1.069 177.041 176.300 -0.546 0.000 1.073 199 M CA 0.653 55.675 55.300 -0.463 0.000 1.142 199 M CB 0.068 32.100 32.600 -0.946 0.000 1.358 199 M HN 0.134 nan 8.290 nan 0.000 0.422 200 F N 0.944 120.666 119.950 -0.380 0.000 2.602 200 F HA -0.010 4.518 4.527 0.002 0.000 0.367 200 F C 1.488 177.261 175.800 -0.044 0.000 1.126 200 F CA 0.537 58.377 58.000 -0.266 0.000 1.321 200 F CB 0.350 39.237 39.000 -0.189 0.000 1.094 200 F HN 0.101 nan 8.300 nan 0.000 0.594 201 R N 1.537 122.206 120.500 0.283 0.000 2.243 201 R HA 0.162 4.503 4.340 0.002 0.000 0.193 201 R C 1.772 178.173 176.300 0.169 0.000 0.933 201 R CA 0.133 56.356 56.100 0.205 0.000 1.105 201 R CB -0.001 30.427 30.300 0.214 0.000 1.169 201 R HN 0.679 nan 8.270 nan 0.000 0.599 202 M N 1.385 121.106 119.600 0.202 0.000 2.288 202 M HA 0.014 4.495 4.480 0.002 0.000 0.266 202 M C 0.098 176.458 176.300 0.101 0.000 1.072 202 M CA 1.084 56.470 55.300 0.143 0.000 1.132 202 M CB 0.473 33.170 32.600 0.162 0.000 1.386 202 M HN 0.067 nan 8.290 nan 0.000 0.432 203 T N -1.680 112.928 114.554 0.090 0.000 2.912 203 T HA 0.365 4.716 4.350 0.002 0.000 0.288 203 T C -0.637 174.053 174.700 -0.016 0.000 1.030 203 T CA -0.957 61.146 62.100 0.005 0.000 1.020 203 T CB 2.132 70.952 68.868 -0.080 0.000 1.056 203 T HN 0.323 nan 8.240 nan 0.000 0.480 204 Q N 0.721 120.493 119.800 -0.046 0.000 2.260 204 Q HA 0.213 4.554 4.340 0.002 0.000 0.242 204 Q C -0.801 175.143 176.000 -0.094 0.000 0.932 204 Q CA -0.745 55.027 55.803 -0.052 0.000 0.891 204 Q CB 0.716 29.416 28.738 -0.064 0.000 1.222 204 Q HN 0.629 nan 8.270 nan 0.000 0.453 205 D N 4.372 124.727 120.400 -0.076 0.000 2.458 205 D HA 0.013 4.654 4.640 0.002 0.000 0.243 205 D C -1.735 174.497 176.300 -0.113 0.000 1.146 205 D CA -1.290 52.650 54.000 -0.100 0.000 0.877 205 D CB 1.189 41.957 40.800 -0.054 0.000 1.176 205 D HN 0.434 nan 8.370 nan 0.000 0.461 206 P HA -0.179 nan 4.420 nan 0.000 0.217 206 P C 0.816 178.038 177.300 -0.130 0.000 1.151 206 P CA 1.257 64.271 63.100 -0.144 0.000 0.849 206 P CB 0.315 31.923 31.700 -0.153 0.000 0.787 207 E N -0.772 119.367 120.200 -0.101 0.000 2.401 207 E HA -0.157 4.195 4.350 0.002 0.000 0.199 207 E C 1.235 177.795 176.600 -0.067 0.000 1.023 207 E CA 0.870 57.223 56.400 -0.077 0.000 0.859 207 E CB -0.462 29.205 29.700 -0.056 0.000 0.780 207 E HN 0.388 nan 8.360 nan 0.000 0.523 208 E N -0.629 119.527 120.200 -0.073 0.000 2.562 208 E HA 0.251 4.602 4.350 0.002 0.000 0.214 208 E C 0.068 176.619 176.600 -0.082 0.000 0.979 208 E CA -0.022 56.341 56.400 -0.062 0.000 1.002 208 E CB 0.642 30.312 29.700 -0.050 0.000 1.048 208 E HN 0.137 nan 8.360 nan 0.000 0.488 209 A N 2.788 125.543 122.820 -0.109 0.000 2.386 209 A HA 0.401 4.722 4.320 0.002 0.000 0.248 209 A C -2.259 175.259 177.584 -0.111 0.000 1.082 209 A CA -1.091 50.859 52.037 -0.145 0.000 0.789 209 A CB -0.264 18.643 19.000 -0.155 0.000 1.025 209 A HN -0.155 nan 8.150 nan 0.000 0.490 210 P HA -0.035 nan 4.420 nan 0.000 0.266 210 P C -0.100 177.253 177.300 0.088 0.000 1.186 210 P CA 0.261 63.349 63.100 -0.021 0.000 0.767 210 P CB 0.438 32.117 31.700 -0.034 0.000 0.820 211 D N 0.584 121.053 120.400 0.115 0.000 2.347 211 D HA 0.043 4.684 4.640 0.002 0.000 0.213 211 D C 0.586 177.049 176.300 0.272 0.000 0.985 211 D CA 0.647 54.763 54.000 0.194 0.000 0.879 211 D CB 0.265 41.136 40.800 0.118 0.000 0.919 211 D HN 0.348 nan 8.370 nan 0.000 0.526 212 A N 1.590 124.539 122.820 0.216 0.000 2.304 212 A HA 0.549 4.870 4.320 0.002 0.000 0.323 212 A C -2.444 175.282 177.584 0.237 0.000 1.195 212 A CA -1.288 50.852 52.037 0.172 0.000 0.826 212 A CB 0.988 20.061 19.000 0.121 0.000 1.184 212 A HN -0.167 nan 8.150 nan 0.000 0.496 213 P HA 0.239 nan 4.420 nan 0.000 0.272 213 P C -0.501 176.780 177.300 -0.032 0.000 1.223 213 P CA -0.071 63.049 63.100 0.033 0.000 0.784 213 P CB 0.637 32.203 31.700 -0.223 0.000 0.923 214 E N 1.442 121.523 120.200 -0.197 0.000 2.222 214 E HA 0.294 4.645 4.350 0.002 0.000 0.267 214 E C -1.191 175.273 176.600 -0.227 0.000 0.884 214 E CA -0.669 55.671 56.400 -0.100 0.000 0.764 214 E CB 0.703 30.397 29.700 -0.010 0.000 1.169 214 E HN 0.309 nan 8.360 nan 0.000 0.413 215 Y N 1.747 122.039 120.300 -0.013 0.000 2.334 215 Y HA 0.463 5.014 4.550 0.002 0.000 0.328 215 Y C -0.006 175.897 175.900 0.006 0.000 1.130 215 Y CA -0.487 57.609 58.100 -0.006 0.000 1.163 215 Y CB 1.814 40.274 38.460 -0.000 0.000 1.207 215 Y HN 0.243 nan 8.280 nan 0.000 0.471 216 V N 3.317 123.316 119.914 0.141 0.000 2.841 216 V HA 0.533 4.654 4.120 0.002 0.000 0.310 216 V C -1.308 174.846 176.094 0.101 0.000 1.090 216 V CA -0.597 61.763 62.300 0.099 0.000 0.930 216 V CB 2.132 33.992 31.823 0.061 0.000 1.014 216 V HN 0.877 nan 8.190 nan 0.000 0.425 217 E N 4.087 124.335 120.200 0.079 0.000 2.210 217 E HA 0.684 5.035 4.350 0.002 0.000 0.266 217 E C -1.584 175.043 176.600 0.046 0.000 0.883 217 E CA -0.691 55.752 56.400 0.071 0.000 0.761 217 E CB 2.575 32.311 29.700 0.060 0.000 1.156 217 E HN 0.544 nan 8.360 nan 0.000 0.412 218 V N 2.353 122.300 119.914 0.055 0.000 2.540 218 V HA 0.262 4.383 4.120 0.002 0.000 0.302 218 V C -0.294 175.796 176.094 -0.006 0.000 1.035 218 V CA -0.787 61.502 62.300 -0.020 0.000 0.873 218 V CB 1.794 33.591 31.823 -0.043 0.000 0.992 218 V HN 0.666 nan 8.190 nan 0.000 0.428 219 E N 3.248 123.388 120.200 -0.100 0.000 2.175 219 E HA 0.550 4.901 4.350 0.002 0.000 0.278 219 E C -1.789 174.715 176.600 -0.160 0.000 0.969 219 E CA -0.494 55.894 56.400 -0.021 0.000 0.796 219 E CB 1.124 30.825 29.700 0.001 0.000 1.104 219 E HN 0.506 nan 8.360 nan 0.000 0.395 220 F N 3.911 123.874 119.950 0.020 0.000 2.469 220 F HA 0.427 4.955 4.527 0.002 0.000 0.332 220 F C -0.546 175.308 175.800 0.091 0.000 1.103 220 F CA -0.807 57.197 58.000 0.007 0.000 0.979 220 F CB 1.231 40.192 39.000 -0.065 0.000 1.137 220 F HN 0.380 nan 8.300 nan 0.000 0.463 221 F N 3.329 123.331 119.950 0.086 0.000 2.496 221 F HA 0.393 4.922 4.527 0.002 0.000 0.341 221 F C 0.091 175.918 175.800 0.045 0.000 1.134 221 F CA -1.410 56.620 58.000 0.050 0.000 0.968 221 F CB 0.725 39.739 39.000 0.024 0.000 1.205 221 F HN 0.785 nan 8.300 nan 0.000 0.436 222 E N 3.145 123.044 120.200 -0.501 0.000 3.413 222 E HA -0.205 4.146 4.350 0.002 0.000 0.300 222 E C 1.048 177.563 176.600 -0.142 0.000 0.891 222 E CA 0.668 56.834 56.400 -0.391 0.000 1.050 222 E CB -1.627 27.773 29.700 -0.502 0.000 1.534 222 E HN 1.384 nan 8.360 nan 0.000 0.436 223 G N -0.415 108.347 108.800 -0.063 0.000 2.213 223 G HA2 -0.224 3.737 3.960 0.002 0.000 0.226 223 G HA3 -0.224 3.737 3.960 0.002 0.000 0.226 223 G C -0.289 174.634 174.900 0.037 0.000 0.992 223 G CA 0.197 45.270 45.100 -0.044 0.000 0.632 223 G HN 0.264 nan 8.290 nan 0.000 0.511 224 D N 1.591 122.027 120.400 0.060 0.000 2.350 224 D HA 0.504 5.145 4.640 0.002 0.000 0.245 224 D C -2.620 173.559 176.300 -0.201 0.000 1.036 224 D CA -1.283 52.629 54.000 -0.146 0.000 0.848 224 D CB 2.486 43.249 40.800 -0.061 0.000 1.307 224 D HN 0.110 nan 8.370 nan 0.000 0.469 225 P HA 0.019 nan 4.420 nan 0.000 0.276 225 P C 0.672 177.830 177.300 -0.236 0.000 1.235 225 P CA -0.244 62.389 63.100 -0.777 0.000 0.772 225 P CB 1.266 32.460 31.700 -0.845 0.000 0.871 226 V N 0.166 119.974 119.914 -0.177 0.000 3.612 226 V HA 0.665 4.786 4.120 0.002 0.000 0.268 226 V C 0.460 176.527 176.094 -0.045 0.000 1.365 226 V CA 0.332 62.612 62.300 -0.034 0.000 1.044 226 V CB -0.119 31.709 31.823 0.007 0.000 0.820 226 V HN 0.631 nan 8.190 nan 0.000 0.444 227 A N -0.301 122.468 122.820 -0.085 0.000 2.594 227 A HA 0.825 5.146 4.320 0.002 0.000 0.295 227 A C -1.355 176.193 177.584 -0.060 0.000 1.071 227 A CA -0.423 51.583 52.037 -0.052 0.000 0.685 227 A CB 2.182 21.161 19.000 -0.033 0.000 1.285 227 A HN 0.476 nan 8.150 nan 0.000 0.405 228 V N 2.431 122.329 119.914 -0.027 0.000 2.483 228 V HA 0.393 4.515 4.120 0.002 0.000 0.297 228 V C -0.119 175.979 176.094 0.008 0.000 1.027 228 V CA -0.714 61.580 62.300 -0.011 0.000 0.855 228 V CB 1.373 33.197 31.823 0.002 0.000 0.995 228 V HN 0.963 nan 8.190 nan 0.000 0.424 229 N N 3.946 122.656 118.700 0.018 0.000 2.721 229 N HA -0.230 4.511 4.740 0.002 0.000 0.249 229 N C 1.218 176.737 175.510 0.016 0.000 1.072 229 N CA 1.616 54.681 53.050 0.025 0.000 0.710 229 N CB -1.033 37.475 38.487 0.034 0.000 0.993 229 N HN 1.567 nan 8.380 nan 0.000 0.547 230 G N -0.608 108.197 108.800 0.008 0.000 2.225 230 G HA2 -0.359 3.602 3.960 0.002 0.000 0.254 230 G HA3 -0.359 3.602 3.960 0.002 0.000 0.254 230 G C -0.185 174.714 174.900 -0.001 0.000 0.988 230 G CA 0.610 45.712 45.100 0.003 0.000 0.625 230 G HN 0.667 nan 8.290 nan 0.000 0.527 231 E N 1.350 121.550 120.200 0.000 0.000 2.146 231 E HA 0.436 4.787 4.350 0.002 0.000 0.282 231 E C 0.591 177.188 176.600 -0.006 0.000 0.989 231 E CA -0.926 55.473 56.400 -0.001 0.000 0.799 231 E CB 0.371 30.074 29.700 0.006 0.000 1.088 231 E HN 0.228 nan 8.360 nan 0.000 0.397 232 R N 4.087 124.581 120.500 -0.011 0.000 2.537 232 R HA 0.269 4.610 4.340 0.002 0.000 0.280 232 R C -0.302 175.995 176.300 -0.005 0.000 1.058 232 R CA 0.147 56.239 56.100 -0.014 0.000 1.057 232 R CB 0.216 30.503 30.300 -0.022 0.000 0.973 232 R HN 0.558 nan 8.270 nan 0.000 0.438 233 L N 1.069 122.292 121.223 0.001 0.000 2.445 233 L HA 0.239 4.580 4.340 0.002 0.000 0.262 233 L C 0.331 177.212 176.870 0.019 0.000 0.974 233 L CA -0.827 54.019 54.840 0.010 0.000 0.822 233 L CB 2.355 44.422 42.059 0.014 0.000 1.339 233 L HN 0.713 nan 8.230 nan 0.000 0.409 234 S N 1.192 116.899 115.700 0.011 0.000 2.589 234 S HA 0.230 4.702 4.470 0.002 0.000 0.265 234 S C -2.016 172.577 174.600 -0.012 0.000 1.342 234 S CA -0.840 57.362 58.200 0.002 0.000 1.005 234 S CB 0.739 63.934 63.200 -0.008 0.000 0.909 234 S HN 0.432 nan 8.310 nan 0.000 0.555 235 P HA -0.163 nan 4.420 nan 0.000 0.215 235 P C 1.627 178.814 177.300 -0.188 0.000 1.163 235 P CA 2.282 65.224 63.100 -0.263 0.000 0.894 235 P CB -0.266 31.044 31.700 -0.650 0.000 0.791 236 A N -0.548 122.191 122.820 -0.135 0.000 1.930 236 A HA -0.048 4.273 4.320 0.002 0.000 0.217 236 A C 2.308 179.887 177.584 -0.008 0.000 1.175 236 A CA 1.929 53.931 52.037 -0.058 0.000 0.627 236 A CB -1.573 17.415 19.000 -0.021 0.000 0.815 236 A HN 0.188 nan 8.150 nan 0.000 0.443 237 A N -0.347 122.470 122.820 -0.004 0.000 1.933 237 A HA -0.049 4.273 4.320 0.002 0.000 0.218 237 A C 2.199 179.798 177.584 0.026 0.000 1.175 237 A CA 1.497 53.543 52.037 0.014 0.000 0.628 237 A CB -0.580 18.427 19.000 0.011 0.000 0.814 237 A HN 0.611 nan 8.150 nan 0.000 0.444 238 L N -0.892 120.351 121.223 0.033 0.000 2.093 238 L HA -0.055 4.286 4.340 0.002 0.000 0.208 238 L C 2.392 179.300 176.870 0.062 0.000 1.085 238 L CA 1.146 56.016 54.840 0.050 0.000 0.755 238 L CB -0.140 41.966 42.059 0.078 0.000 0.904 238 L HN 0.459 nan 8.230 nan 0.000 0.435 239 L N -0.466 120.800 121.223 0.072 0.000 2.056 239 L HA -0.250 4.092 4.340 0.002 0.000 0.207 239 L C 2.618 179.528 176.870 0.068 0.000 1.078 239 L CA 1.509 56.397 54.840 0.079 0.000 0.749 239 L CB -0.185 41.913 42.059 0.065 0.000 0.901 239 L HN 0.447 nan 8.230 nan 0.000 0.433 240 Q N 0.430 120.263 119.800 0.056 0.000 2.030 240 Q HA -0.299 4.043 4.340 0.002 0.000 0.204 240 Q C 2.164 178.196 176.000 0.054 0.000 0.986 240 Q CA 2.137 57.973 55.803 0.055 0.000 0.843 240 Q CB -0.279 28.485 28.738 0.044 0.000 0.904 240 Q HN 0.201 nan 8.270 nan 0.000 0.420 241 R N -0.035 120.494 120.500 0.047 0.000 2.096 241 R HA -0.087 4.254 4.340 0.002 0.000 0.240 241 R C 2.174 178.507 176.300 0.056 0.000 1.139 241 R CA 1.945 58.072 56.100 0.047 0.000 0.952 241 R CB -0.854 29.469 30.300 0.038 0.000 0.854 241 R HN 0.481 nan 8.270 nan 0.000 0.436 242 L N 0.515 121.773 121.223 0.058 0.000 2.275 242 L HA -0.126 4.215 4.340 0.002 0.000 0.215 242 L C 1.723 178.638 176.870 0.076 0.000 1.119 242 L CA 0.888 55.767 54.840 0.066 0.000 0.790 242 L CB -0.532 41.565 42.059 0.063 0.000 0.919 242 L HN 0.279 nan 8.230 nan 0.000 0.443 243 N N 0.257 119.003 118.700 0.076 0.000 2.171 243 N HA -0.144 4.597 4.740 0.002 0.000 0.184 243 N C 1.704 177.259 175.510 0.075 0.000 1.021 243 N CA 1.108 54.207 53.050 0.082 0.000 0.854 243 N CB -0.030 38.508 38.487 0.085 0.000 0.994 243 N HN 0.429 nan 8.380 nan 0.000 0.426 244 E N 0.913 121.153 120.200 0.067 0.000 2.031 244 E HA -0.080 4.271 4.350 0.002 0.000 0.193 244 E C 2.085 178.729 176.600 0.074 0.000 0.994 244 E CA 0.798 57.234 56.400 0.060 0.000 0.800 244 E CB -0.115 29.616 29.700 0.052 0.000 0.752 244 E HN 0.300 nan 8.360 nan 0.000 0.447 245 I N 0.866 121.490 120.570 0.090 0.000 2.179 245 I HA -0.206 3.965 4.170 0.002 0.000 0.242 245 I C 2.533 178.763 176.117 0.188 0.000 1.088 245 I CA 1.353 62.732 61.300 0.132 0.000 1.357 245 I CB -0.547 37.519 38.000 0.109 0.000 1.051 245 I HN 0.192 nan 8.210 nan 0.000 0.409 246 G N 0.189 109.069 108.800 0.133 0.000 2.403 246 G HA2 -0.106 3.855 3.960 0.002 0.000 0.216 246 G HA3 -0.106 3.855 3.960 0.002 0.000 0.216 246 G C 1.715 176.682 174.900 0.111 0.000 1.154 246 G CA 0.676 45.855 45.100 0.130 0.000 0.784 246 G HN 0.485 nan 8.290 nan 0.000 0.538 247 G N 0.559 109.406 108.800 0.078 0.000 2.418 247 G HA2 -0.238 3.723 3.960 0.002 0.000 0.217 247 G HA3 -0.238 3.723 3.960 0.002 0.000 0.217 247 G C 1.764 176.667 174.900 0.005 0.000 1.158 247 G CA 1.028 46.153 45.100 0.042 0.000 0.771 247 G HN 0.471 nan 8.290 nan 0.000 0.545 248 R N -0.210 120.287 120.500 -0.006 0.000 2.117 248 R HA -0.149 4.192 4.340 0.002 0.000 0.243 248 R C 1.866 178.007 176.300 -0.265 0.000 1.143 248 R CA 1.708 57.730 56.100 -0.130 0.000 0.968 248 R CB -0.309 29.895 30.300 -0.159 0.000 0.863 248 R HN 0.515 nan 8.270 nan 0.000 0.444 249 H N -1.647 117.409 119.070 -0.023 0.000 2.539 249 H HA 0.255 4.812 4.556 0.002 0.000 0.269 249 H C 0.783 176.060 175.328 -0.085 0.000 0.980 249 H CA 0.624 56.642 56.048 -0.049 0.000 1.152 249 H CB 0.998 30.743 29.762 -0.028 0.000 1.407 249 H HN 0.529 nan 8.280 nan 0.000 0.564 250 G N 0.784 109.572 108.800 -0.020 0.000 2.198 250 G HA2 -0.285 3.677 3.960 0.002 0.000 0.260 250 G HA3 -0.285 3.677 3.960 0.002 0.000 0.260 250 G C 0.018 174.865 174.900 -0.089 0.000 1.025 250 G CA 0.327 45.373 45.100 -0.091 0.000 0.769 250 G HN 0.265 nan 8.290 nan 0.000 0.507 251 V N -0.187 119.716 119.914 -0.018 0.000 2.686 251 V HA 0.601 4.722 4.120 0.002 0.000 0.295 251 V C 1.647 177.736 176.094 -0.008 0.000 1.055 251 V CA 1.388 63.681 62.300 -0.012 0.000 1.050 251 V CB 1.282 33.124 31.823 0.031 0.000 0.984 251 V HN 2.015 nan 8.190 nan 0.000 0.482 252 G N 4.246 113.044 108.800 -0.003 0.000 2.248 252 G HA2 -0.205 3.756 3.960 0.002 0.000 0.252 252 G HA3 -0.205 3.756 3.960 0.002 0.000 0.252 252 G C -0.016 174.905 174.900 0.035 0.000 1.085 252 G CA -0.304 44.818 45.100 0.036 0.000 0.845 252 G HN 0.651 nan 8.290 nan 0.000 0.494 253 R N -0.585 119.890 120.500 -0.042 0.000 2.265 253 R HA 0.602 4.943 4.340 0.002 0.000 0.319 253 R C -0.230 176.098 176.300 0.046 0.000 1.006 253 R CA -0.588 55.480 56.100 -0.053 0.000 0.880 253 R CB 2.028 32.126 30.300 -0.337 0.000 1.077 253 R HN 0.108 nan 8.270 nan 0.000 0.454 254 V N 2.430 122.445 119.914 0.169 0.000 2.656 254 V HA 0.240 4.361 4.120 0.002 0.000 0.307 254 V C -0.716 175.470 176.094 0.155 0.000 1.051 254 V CA -0.708 61.687 62.300 0.157 0.000 0.893 254 V CB 2.143 34.136 31.823 0.283 0.000 0.999 254 V HN 0.684 nan 8.190 nan 0.000 0.426 255 D N 4.741 125.148 120.400 0.012 0.000 2.473 255 D HA 0.559 5.200 4.640 0.002 0.000 0.253 255 D C -0.860 175.402 176.300 -0.063 0.000 1.233 255 D CA -0.121 53.868 54.000 -0.020 0.000 0.908 255 D CB 1.379 42.146 40.800 -0.055 0.000 1.170 255 D HN 0.616 nan 8.370 nan 0.000 0.558 256 I N -0.454 120.128 120.570 0.020 0.000 3.074 256 I HA 0.623 4.794 4.170 0.002 0.000 0.310 256 I C -1.331 174.823 176.117 0.062 0.000 1.153 256 I CA -1.064 60.254 61.300 0.030 0.000 0.993 256 I CB 2.385 40.450 38.000 0.110 0.000 1.237 256 I HN -0.077 nan 8.210 nan 0.000 0.443 257 V N 3.814 123.765 119.914 0.062 0.000 2.328 257 V HA 0.313 4.434 4.120 0.002 0.000 0.278 257 V C 0.112 176.265 176.094 0.098 0.000 1.021 257 V CA -0.290 62.054 62.300 0.074 0.000 0.838 257 V CB 0.953 32.815 31.823 0.064 0.000 0.999 257 V HN 0.893 nan 8.190 nan 0.000 0.447 258 E N 4.799 125.077 120.200 0.131 0.000 2.232 258 E HA 0.428 4.780 4.350 0.002 0.000 0.265 258 E C -0.933 175.783 176.600 0.194 0.000 1.001 258 E CA -1.021 55.476 56.400 0.163 0.000 0.870 258 E CB 1.518 31.349 29.700 0.219 0.000 1.175 258 E HN 0.471 nan 8.360 nan 0.000 0.407 259 N N 1.738 120.576 118.700 0.231 0.000 2.437 259 N HA 0.197 4.938 4.740 0.002 0.000 0.259 259 N C -0.616 175.169 175.510 0.459 0.000 0.983 259 N CA -0.326 52.891 53.050 0.278 0.000 0.937 259 N CB 1.278 39.908 38.487 0.238 0.000 1.122 259 N HN 0.309 nan 8.380 nan 0.000 0.499 260 R N 0.795 121.542 120.500 0.411 0.000 2.582 260 R HA 0.118 4.460 4.340 0.002 0.000 0.271 260 R C 1.071 177.675 176.300 0.507 0.000 1.078 260 R CA -0.494 55.904 56.100 0.495 0.000 1.127 260 R CB 0.624 31.084 30.300 0.267 0.000 1.038 260 R HN 0.463 nan 8.270 nan 0.000 0.500 261 F N 2.002 122.137 119.950 0.308 0.000 2.451 261 F HA -0.073 4.455 4.527 0.002 0.000 0.299 261 F C 1.469 177.238 175.800 -0.052 0.000 1.101 261 F CA 1.002 58.999 58.000 -0.004 0.000 1.436 261 F CB 0.145 39.053 39.000 -0.152 0.000 1.074 261 F HN 0.198 nan 8.300 nan 0.000 0.553 262 V N -0.441 119.470 119.914 -0.006 0.000 3.306 262 V HA 0.162 4.283 4.120 0.002 0.000 0.264 262 V C 1.870 177.926 176.094 -0.064 0.000 1.149 262 V CA 1.321 63.544 62.300 -0.128 0.000 1.143 262 V CB -0.265 31.522 31.823 -0.060 0.000 0.767 262 V HN 0.646 nan 8.190 nan 0.000 0.476 263 G N -0.154 108.660 108.800 0.024 0.000 2.617 263 G HA2 -0.152 3.809 3.960 0.002 0.000 0.197 263 G HA3 -0.152 3.809 3.960 0.002 0.000 0.197 263 G C -0.012 174.930 174.900 0.071 0.000 1.017 263 G CA -0.018 45.105 45.100 0.038 0.000 0.713 263 G HN 0.429 nan 8.290 nan 0.000 0.481 264 M N 0.526 120.173 119.600 0.080 0.000 2.762 264 M HA 0.853 5.334 4.480 0.002 0.000 0.306 264 M C -0.207 176.160 176.300 0.111 0.000 1.223 264 M CA -1.282 54.067 55.300 0.082 0.000 0.896 264 M CB 0.673 33.308 32.600 0.058 0.000 1.684 264 M HN -0.006 nan 8.290 nan 0.000 0.491 265 K N 0.216 120.674 120.400 0.096 0.000 2.154 265 K HA 0.654 4.975 4.320 0.002 0.000 0.264 265 K C -0.612 176.044 176.600 0.094 0.000 1.008 265 K CA -0.465 55.886 56.287 0.105 0.000 0.937 265 K CB 1.261 33.812 32.500 0.085 0.000 1.002 265 K HN 0.733 nan 8.250 nan 0.000 0.469 266 S N 1.088 116.851 115.700 0.105 0.000 2.548 266 S HA 0.255 4.726 4.470 0.002 0.000 0.276 266 S C -1.362 173.280 174.600 0.071 0.000 1.129 266 S CA -0.926 57.323 58.200 0.082 0.000 0.931 266 S CB 1.191 64.449 63.200 0.096 0.000 1.068 266 S HN 0.510 nan 8.310 nan 0.000 0.480 267 R N 2.803 123.325 120.500 0.037 0.000 2.216 267 R HA 0.523 4.864 4.340 0.002 0.000 0.332 267 R C 0.049 176.329 176.300 -0.035 0.000 1.056 267 R CA 0.002 56.110 56.100 0.012 0.000 0.901 267 R CB 0.282 30.583 30.300 0.001 0.000 1.039 267 R HN 0.799 nan 8.270 nan 0.000 0.456 268 G N 1.699 110.474 108.800 -0.041 0.000 2.481 268 G HA2 0.575 4.537 3.960 0.002 0.000 0.315 268 G HA3 0.575 4.537 3.960 0.002 0.000 0.315 268 G C -1.449 173.256 174.900 -0.325 0.000 1.231 268 G CA -0.379 44.587 45.100 -0.223 0.000 0.968 268 G HN 0.367 nan 8.290 nan 0.000 0.482 269 V N 1.002 120.537 119.914 -0.631 0.000 2.638 269 V HA 0.579 4.700 4.120 0.002 0.000 0.306 269 V C -1.401 174.389 176.094 -0.507 0.000 1.052 269 V CA -0.703 61.379 62.300 -0.364 0.000 0.885 269 V CB 1.238 32.902 31.823 -0.264 0.000 0.999 269 V HN 0.710 nan 8.190 nan 0.000 0.424 270 Y N 1.885 122.328 120.300 0.238 0.000 2.524 270 Y HA 0.644 5.195 4.550 0.002 0.000 0.347 270 Y C 0.062 176.158 175.900 0.327 0.000 1.005 270 Y CA -1.102 57.172 58.100 0.290 0.000 1.025 270 Y CB 2.059 40.751 38.460 0.385 0.000 1.275 270 Y HN 0.732 nan 8.280 nan 0.000 0.460 271 E N 0.063 120.544 120.200 0.469 0.000 2.216 271 E HA 0.597 4.948 4.350 0.002 0.000 0.260 271 E C -1.374 175.412 176.600 0.311 0.000 0.880 271 E CA -1.036 55.565 56.400 0.335 0.000 0.765 271 E CB 1.656 31.561 29.700 0.343 0.000 1.174 271 E HN 0.541 nan 8.360 nan 0.000 0.417 272 T N 4.753 119.453 114.554 0.243 0.000 3.504 272 T HA 0.204 4.555 4.350 0.002 0.000 0.286 272 T C -1.913 172.868 174.700 0.134 0.000 1.530 272 T CA -1.153 61.075 62.100 0.212 0.000 1.652 272 T CB 0.801 69.783 68.868 0.189 0.000 0.895 272 T HN 0.373 nan 8.240 nan 0.000 0.674 273 P HA -0.155 nan 4.420 nan 0.000 0.212 273 P C 1.884 179.241 177.300 0.095 0.000 1.178 273 P CA 1.439 64.595 63.100 0.093 0.000 0.915 273 P CB -0.118 31.634 31.700 0.086 0.000 0.788 274 G N -0.407 108.452 108.800 0.097 0.000 2.422 274 G HA2 -0.186 3.775 3.960 0.002 0.000 0.218 274 G HA3 -0.186 3.775 3.960 0.002 0.000 0.218 274 G C 1.948 176.903 174.900 0.091 0.000 1.146 274 G CA 1.016 46.171 45.100 0.091 0.000 0.769 274 G HN 0.435 nan 8.290 nan 0.000 0.547 275 G N 0.134 108.986 108.800 0.086 0.000 2.408 275 G HA2 -0.118 3.843 3.960 0.002 0.000 0.217 275 G HA3 -0.118 3.843 3.960 0.002 0.000 0.217 275 G C 1.815 176.762 174.900 0.079 0.000 1.150 275 G CA 1.659 46.800 45.100 0.069 0.000 0.776 275 G HN 0.379 nan 8.290 nan 0.000 0.542 276 T N 1.156 115.759 114.554 0.081 0.000 2.867 276 T HA 0.023 4.374 4.350 0.002 0.000 0.268 276 T C 2.359 177.163 174.700 0.173 0.000 1.057 276 T CA 0.664 62.818 62.100 0.089 0.000 1.136 276 T CB -0.063 68.866 68.868 0.101 0.000 0.874 276 T HN 0.243 nan 8.240 nan 0.000 0.466 277 I N 0.596 121.259 120.570 0.155 0.000 2.202 277 I HA -0.087 4.084 4.170 0.002 0.000 0.242 277 I C 2.254 178.473 176.117 0.170 0.000 1.091 277 I CA 1.075 62.476 61.300 0.168 0.000 1.368 277 I CB -0.317 37.753 38.000 0.115 0.000 1.058 277 I HN 0.184 nan 8.210 nan 0.000 0.410 278 L N -0.458 120.849 121.223 0.141 0.000 2.042 278 L HA -0.276 4.065 4.340 0.002 0.000 0.210 278 L C 2.695 179.639 176.870 0.124 0.000 1.076 278 L CA 1.563 56.500 54.840 0.163 0.000 0.749 278 L CB -0.740 41.384 42.059 0.108 0.000 0.893 278 L HN 0.272 nan 8.230 nan 0.000 0.432 279 Y N 0.370 120.628 120.300 -0.069 0.000 2.097 279 Y HA -0.335 4.217 4.550 0.002 0.000 0.282 279 Y C 2.892 178.648 175.900 -0.239 0.000 1.152 279 Y CA 1.964 59.937 58.100 -0.212 0.000 1.136 279 Y CB -0.301 37.943 38.460 -0.360 0.000 0.975 279 Y HN 0.205 nan 8.280 nan 0.000 0.498 280 H N -0.631 118.485 119.070 0.076 0.000 2.389 280 H HA -0.013 4.544 4.556 0.002 0.000 0.299 280 H C 2.348 177.625 175.328 -0.085 0.000 1.081 280 H CA 1.092 57.125 56.048 -0.025 0.000 1.345 280 H CB -0.749 29.056 29.762 0.072 0.000 1.393 280 H HN 0.520 nan 8.280 nan 0.000 0.520 281 A N 1.503 124.386 122.820 0.106 0.000 1.902 281 A HA -0.212 4.109 4.320 0.002 0.000 0.217 281 A C 2.531 180.014 177.584 -0.167 0.000 1.181 281 A CA 1.729 53.841 52.037 0.125 0.000 0.623 281 A CB -0.535 18.683 19.000 0.362 0.000 0.818 281 A HN 0.355 nan 8.150 nan 0.000 0.443 282 R N -0.462 119.784 120.500 -0.423 0.000 2.073 282 R HA -0.122 4.219 4.340 0.002 0.000 0.234 282 R C 2.350 178.296 176.300 -0.590 0.000 1.134 282 R CA 1.539 57.079 56.100 -0.934 0.000 0.952 282 R CB -0.308 29.564 30.300 -0.714 0.000 0.850 282 R HN 0.492 nan 8.270 nan 0.000 0.433 283 R N 0.070 120.298 120.500 -0.453 0.000 2.096 283 R HA -0.091 4.250 4.340 0.002 0.000 0.235 283 R C 2.338 178.504 176.300 -0.224 0.000 1.127 283 R CA 1.254 57.152 56.100 -0.336 0.000 0.968 283 R CB -0.386 29.717 30.300 -0.328 0.000 0.861 283 R HN 0.321 nan 8.270 nan 0.000 0.440 284 A N 0.824 123.536 122.820 -0.180 0.000 1.902 284 A HA -0.114 4.207 4.320 0.002 0.000 0.217 284 A C 2.373 179.871 177.584 -0.144 0.000 1.181 284 A CA 1.427 53.395 52.037 -0.116 0.000 0.623 284 A CB -0.480 18.488 19.000 -0.053 0.000 0.818 284 A HN 0.115 nan 8.150 nan 0.000 0.443 285 V N 0.158 119.944 119.914 -0.214 0.000 2.453 285 V HA -0.219 3.902 4.120 0.002 0.000 0.247 285 V C 2.276 178.249 176.094 -0.202 0.000 1.048 285 V CA 2.061 64.239 62.300 -0.203 0.000 1.049 285 V CB -0.825 30.824 31.823 -0.289 0.000 0.672 285 V HN 0.635 nan 8.190 nan 0.000 0.457 286 E N 0.801 120.851 120.200 -0.249 0.000 2.204 286 E HA -0.166 4.185 4.350 0.002 0.000 0.194 286 E C 2.287 178.808 176.600 -0.132 0.000 0.989 286 E CA 1.374 57.655 56.400 -0.198 0.000 0.824 286 E CB -0.208 29.361 29.700 -0.219 0.000 0.756 286 E HN 0.757 nan 8.360 nan 0.000 0.477 287 S N 0.494 116.120 115.700 -0.122 0.000 2.442 287 S HA -0.079 4.392 4.470 0.002 0.000 0.236 287 S C 1.867 176.425 174.600 -0.069 0.000 1.007 287 S CA 0.703 58.852 58.200 -0.085 0.000 0.965 287 S CB -0.141 63.008 63.200 -0.086 0.000 0.773 287 S HN 0.196 nan 8.310 nan 0.000 0.504 288 L N 0.981 122.158 121.223 -0.076 0.000 2.425 288 L HA 0.146 4.488 4.340 0.002 0.000 0.215 288 L C 2.750 179.600 176.870 -0.033 0.000 1.065 288 L CA 1.073 55.889 54.840 -0.040 0.000 0.842 288 L CB -0.500 41.532 42.059 -0.045 0.000 1.033 288 L HN 0.509 nan 8.230 nan 0.000 0.474 289 T N -2.559 111.954 114.554 -0.067 0.000 3.037 289 T HA 0.227 4.578 4.350 0.002 0.000 0.252 289 T C 0.751 175.400 174.700 -0.085 0.000 1.073 289 T CA -0.011 62.044 62.100 -0.075 0.000 1.091 289 T CB 0.018 68.827 68.868 -0.099 0.000 0.935 289 T HN -0.036 nan 8.240 nan 0.000 0.488 290 L N 2.691 123.860 121.223 -0.089 0.000 2.307 290 L HA 0.411 4.752 4.340 0.002 0.000 0.282 290 L C 0.279 177.104 176.870 -0.075 0.000 1.051 290 L CA -0.988 53.799 54.840 -0.088 0.000 0.804 290 L CB 1.247 43.249 42.059 -0.094 0.000 1.197 290 L HN 0.315 nan 8.230 nan 0.000 0.431 291 D N 3.213 123.568 120.400 -0.076 0.000 2.399 291 D HA -0.045 4.596 4.640 0.002 0.000 0.241 291 D C 1.048 177.276 176.300 -0.121 0.000 1.133 291 D CA -0.113 53.838 54.000 -0.081 0.000 0.890 291 D CB 1.212 41.971 40.800 -0.069 0.000 1.201 291 D HN 0.536 nan 8.370 nan 0.000 0.432 292 R N 2.252 122.655 120.500 -0.161 0.000 2.097 292 R HA -0.193 4.148 4.340 0.002 0.000 0.236 292 R C 1.617 177.625 176.300 -0.487 0.000 1.135 292 R CA 1.590 57.499 56.100 -0.318 0.000 0.934 292 R CB -0.021 30.110 30.300 -0.282 0.000 0.846 292 R HN 0.541 nan 8.270 nan 0.000 0.431 293 E N 0.116 120.142 120.200 -0.290 0.000 2.110 293 E HA -0.135 4.216 4.350 0.002 0.000 0.193 293 E C 2.151 178.705 176.600 -0.077 0.000 0.988 293 E CA 1.117 57.404 56.400 -0.187 0.000 0.804 293 E CB -0.278 29.374 29.700 -0.080 0.000 0.745 293 E HN 0.250 nan 8.360 nan 0.000 0.458 294 V N 1.740 121.621 119.914 -0.055 0.000 2.295 294 V HA -0.254 3.867 4.120 0.002 0.000 0.246 294 V C 2.517 178.640 176.094 0.048 0.000 1.049 294 V CA 1.665 63.975 62.300 0.017 0.000 1.024 294 V CB -0.606 31.208 31.823 -0.015 0.000 0.648 294 V HN 0.177 nan 8.190 nan 0.000 0.447 295 L N 0.076 121.292 121.223 -0.010 0.000 2.012 295 L HA -0.240 4.101 4.340 0.002 0.000 0.210 295 L C 2.383 179.355 176.870 0.171 0.000 1.073 295 L CA 2.197 57.068 54.840 0.050 0.000 0.748 295 L CB -0.998 41.074 42.059 0.021 0.000 0.891 295 L HN 0.475 nan 8.230 nan 0.000 0.431 296 H N -1.870 117.217 119.070 0.029 0.000 2.387 296 H HA -0.188 4.369 4.556 0.002 0.000 0.299 296 H C 2.130 177.480 175.328 0.035 0.000 1.090 296 H CA 1.031 57.095 56.048 0.025 0.000 1.332 296 H CB 0.206 29.977 29.762 0.016 0.000 1.386 296 H HN 0.437 nan 8.280 nan 0.000 0.516 297 Q N 1.085 120.989 119.800 0.173 0.000 2.083 297 Q HA -0.114 4.227 4.340 0.002 0.000 0.198 297 Q C 2.383 178.456 176.000 0.121 0.000 0.969 297 Q CA 0.990 56.853 55.803 0.100 0.000 0.838 297 Q CB -0.019 28.768 28.738 0.082 0.000 0.900 297 Q HN 0.098 nan 8.270 nan 0.000 0.436 298 R N 0.491 121.137 120.500 0.243 0.000 2.083 298 R HA -0.143 4.198 4.340 0.002 0.000 0.237 298 R C 1.146 177.611 176.300 0.275 0.000 1.137 298 R CA 1.957 58.277 56.100 0.367 0.000 0.951 298 R CB -0.676 29.820 30.300 0.326 0.000 0.851 298 R HN 0.372 nan 8.270 nan 0.000 0.434 299 D N 0.030 120.530 120.400 0.165 0.000 2.218 299 D HA -0.121 4.521 4.640 0.002 0.000 0.204 299 D C 1.837 178.186 176.300 0.082 0.000 0.976 299 D CA 1.045 55.106 54.000 0.103 0.000 0.853 299 D CB -0.091 40.747 40.800 0.063 0.000 0.939 299 D HN 0.282 nan 8.370 nan 0.000 0.481 300 M N -0.529 119.114 119.600 0.072 0.000 2.492 300 M HA 0.039 4.520 4.480 0.002 0.000 0.262 300 M C 1.585 177.914 176.300 0.049 0.000 1.090 300 M CA 0.540 55.862 55.300 0.036 0.000 1.110 300 M CB 0.332 32.938 32.600 0.010 0.000 1.407 300 M HN -0.008 nan 8.290 nan 0.000 0.470 301 L N -1.776 119.507 121.223 0.099 0.000 2.463 301 L HA 0.042 4.383 4.340 0.002 0.000 0.219 301 L C 2.346 179.415 176.870 0.331 0.000 1.088 301 L CA 0.076 55.004 54.840 0.146 0.000 0.849 301 L CB -0.221 41.840 42.059 0.004 0.000 1.012 301 L HN 0.136 nan 8.230 nan 0.000 0.468 302 S N 0.921 116.792 115.700 0.286 0.000 2.365 302 S HA -0.139 4.332 4.470 0.002 0.000 0.225 302 S C -0.522 174.150 174.600 0.120 0.000 1.039 302 S CA 1.773 60.050 58.200 0.127 0.000 1.033 302 S CB -1.012 62.196 63.200 0.014 0.000 0.887 302 S HN 0.281 nan 8.310 nan 0.000 0.447 303 P HA -0.099 nan 4.420 nan 0.000 0.216 303 P C 1.326 178.670 177.300 0.073 0.000 1.150 303 P CA 1.153 64.280 63.100 0.045 0.000 0.837 303 P CB 0.069 31.768 31.700 -0.002 0.000 0.786 304 K N -0.915 119.548 120.400 0.106 0.000 2.025 304 K HA -0.173 4.148 4.320 0.002 0.000 0.207 304 K C 2.158 178.836 176.600 0.129 0.000 1.049 304 K CA 1.371 57.712 56.287 0.090 0.000 0.933 304 K CB -1.454 31.097 32.500 0.085 0.000 0.714 304 K HN 0.053 nan 8.250 nan 0.000 0.438 305 Y N 0.360 120.717 120.300 0.095 0.000 2.165 305 Y HA -0.214 4.337 4.550 0.002 0.000 0.286 305 Y C 1.905 177.828 175.900 0.037 0.000 1.155 305 Y CA 1.997 60.157 58.100 0.099 0.000 1.164 305 Y CB -0.477 38.053 38.460 0.117 0.000 0.978 305 Y HN 0.147 nan 8.280 nan 0.000 0.513 306 A N 0.841 123.804 122.820 0.240 0.000 1.883 306 A HA -0.277 4.044 4.320 0.002 0.000 0.217 306 A C 2.122 179.744 177.584 0.063 0.000 1.186 306 A CA 2.062 54.196 52.037 0.161 0.000 0.624 306 A CB -0.996 18.103 19.000 0.164 0.000 0.822 306 A HN 0.752 nan 8.150 nan 0.000 0.444 307 E N -0.047 120.163 120.200 0.018 0.000 2.204 307 E HA -0.097 4.254 4.350 0.002 0.000 0.194 307 E C 1.855 178.181 176.600 -0.456 0.000 0.989 307 E CA 0.935 57.177 56.400 -0.263 0.000 0.824 307 E CB -0.440 29.078 29.700 -0.304 0.000 0.756 307 E HN 0.585 nan 8.360 nan 0.000 0.477 308 L N 0.988 122.091 121.223 -0.201 0.000 2.017 308 L HA -0.157 4.184 4.340 0.002 0.000 0.208 308 L C 2.592 179.457 176.870 -0.009 0.000 1.073 308 L CA 0.963 55.755 54.840 -0.080 0.000 0.745 308 L CB -0.349 41.632 42.059 -0.130 0.000 0.894 308 L HN 0.110 nan 8.230 nan 0.000 0.432 309 V N -1.080 118.771 119.914 -0.105 0.000 2.343 309 V HA -0.334 3.787 4.120 0.002 0.000 0.247 309 V C 2.206 178.269 176.094 -0.051 0.000 1.051 309 V CA 1.814 64.098 62.300 -0.027 0.000 1.036 309 V CB -0.735 31.069 31.823 -0.031 0.000 0.654 309 V HN 0.383 nan 8.190 nan 0.000 0.451 310 Y N 0.006 120.147 120.300 -0.266 0.000 2.165 310 Y HA -0.273 4.279 4.550 0.002 0.000 0.286 310 Y C 2.417 178.228 175.900 -0.147 0.000 1.155 310 Y CA 1.810 59.702 58.100 -0.347 0.000 1.164 310 Y CB -0.312 37.622 38.460 -0.877 0.000 0.978 310 Y HN 0.284 nan 8.280 nan 0.000 0.513 311 Y N -0.434 119.765 120.300 -0.169 0.000 2.439 311 Y HA 0.151 4.702 4.550 0.002 0.000 0.292 311 Y C 2.258 177.962 175.900 -0.327 0.000 1.130 311 Y CA 0.616 58.490 58.100 -0.376 0.000 1.254 311 Y CB -0.641 37.385 38.460 -0.723 0.000 1.000 311 Y HN 0.285 nan 8.280 nan 0.000 0.554 312 G N -1.795 106.950 108.800 -0.092 0.000 2.175 312 G HA2 -0.226 3.735 3.960 0.002 0.000 0.182 312 G HA3 -0.226 3.735 3.960 0.002 0.000 0.182 312 G C 0.026 174.795 174.900 -0.218 0.000 1.003 312 G CA -0.469 44.514 45.100 -0.195 0.000 0.666 312 G HN 0.189 nan 8.290 nan 0.000 0.506 313 F N 1.292 121.266 119.950 0.041 0.000 2.733 313 F HA 0.369 4.897 4.527 0.002 0.000 0.344 313 F C 1.597 177.407 175.800 0.018 0.000 1.179 313 F CA -0.648 57.381 58.000 0.049 0.000 1.316 313 F CB -0.099 38.908 39.000 0.012 0.000 1.577 313 F HN 0.382 nan 8.300 nan 0.000 0.591 314 W N 0.043 121.315 121.300 -0.046 0.000 2.444 314 W HA -0.107 4.554 4.660 0.002 0.000 0.308 314 W C 0.157 176.542 176.519 -0.224 0.000 1.183 314 W CA 1.127 58.348 57.345 -0.206 0.000 1.340 314 W CB -0.293 28.977 29.460 -0.317 0.000 1.138 314 W HN 0.154 nan 8.180 nan 0.000 0.510 315 Y N 1.273 121.660 120.300 0.145 0.000 2.826 315 Y HA 0.439 4.990 4.550 0.002 0.000 0.371 315 Y C 0.423 176.361 175.900 0.063 0.000 1.252 315 Y CA -0.340 57.788 58.100 0.047 0.000 1.813 315 Y CB -0.632 37.922 38.460 0.157 0.000 1.913 315 Y HN -0.139 nan 8.280 nan 0.000 0.447 316 A N 1.337 124.224 122.820 0.112 0.000 2.386 316 A HA 0.494 4.815 4.320 0.002 0.000 0.311 316 A C -1.851 175.758 177.584 0.043 0.000 1.068 316 A CA -1.848 50.279 52.037 0.149 0.000 0.743 316 A CB 1.475 20.637 19.000 0.271 0.000 1.258 316 A HN 0.169 nan 8.150 nan 0.000 0.429 317 P HA -0.207 nan 4.420 nan 0.000 0.218 317 P C 0.535 177.824 177.300 -0.017 0.000 1.148 317 P CA 1.599 64.706 63.100 0.011 0.000 0.822 317 P CB 0.311 32.025 31.700 0.022 0.000 0.784 318 E N 0.128 120.314 120.200 -0.023 0.000 2.047 318 E HA -0.139 4.212 4.350 0.002 0.000 0.191 318 E C 2.415 178.992 176.600 -0.039 0.000 0.987 318 E CA 0.839 57.215 56.400 -0.041 0.000 0.799 318 E CB -0.832 28.824 29.700 -0.073 0.000 0.752 318 E HN 0.148 nan 8.360 nan 0.000 0.449 319 R N 1.199 121.653 120.500 -0.077 0.000 2.075 319 R HA -0.145 4.196 4.340 0.002 0.000 0.232 319 R C 1.785 178.025 176.300 -0.101 0.000 1.126 319 R CA 1.589 57.605 56.100 -0.139 0.000 0.963 319 R CB -0.090 30.016 30.300 -0.324 0.000 0.858 319 R HN 0.273 nan 8.270 nan 0.000 0.435 320 E N -0.148 119.966 120.200 -0.143 0.000 2.204 320 E HA -0.133 4.218 4.350 0.002 0.000 0.194 320 E C 1.874 178.457 176.600 -0.029 0.000 0.989 320 E CA 1.002 57.335 56.400 -0.112 0.000 0.824 320 E CB -0.027 29.611 29.700 -0.104 0.000 0.756 320 E HN 0.428 nan 8.360 nan 0.000 0.477 321 A N 1.191 123.999 122.820 -0.019 0.000 1.872 321 A HA -0.116 4.205 4.320 0.002 0.000 0.214 321 A C 2.169 179.752 177.584 -0.002 0.000 1.187 321 A CA 0.853 52.881 52.037 -0.015 0.000 0.614 321 A CB -0.573 18.410 19.000 -0.028 0.000 0.826 321 A HN 0.124 nan 8.150 nan 0.000 0.442 322 L N -0.920 120.321 121.223 0.031 0.000 2.083 322 L HA -0.233 4.108 4.340 0.002 0.000 0.209 322 L C 2.839 179.773 176.870 0.107 0.000 1.083 322 L CA 1.657 56.512 54.840 0.025 0.000 0.752 322 L CB -0.455 41.750 42.059 0.244 0.000 0.899 322 L HN 0.473 nan 8.230 nan 0.000 0.433 323 Q N 0.289 120.241 119.800 0.252 0.000 2.135 323 Q HA -0.194 4.147 4.340 0.002 0.000 0.204 323 Q C 2.186 178.267 176.000 0.135 0.000 0.981 323 Q CA 1.980 57.946 55.803 0.272 0.000 0.856 323 Q CB -0.202 28.615 28.738 0.131 0.000 0.902 323 Q HN 0.460 nan 8.270 nan 0.000 0.425 324 A N -0.819 122.039 122.820 0.063 0.000 1.933 324 A HA -0.191 4.130 4.320 0.002 0.000 0.218 324 A C 1.958 179.553 177.584 0.020 0.000 1.175 324 A CA 1.480 53.538 52.037 0.035 0.000 0.628 324 A CB -0.969 18.040 19.000 0.014 0.000 0.814 324 A HN 0.630 nan 8.150 nan 0.000 0.444 325 Y N -0.568 119.637 120.300 -0.160 0.000 2.133 325 Y HA -0.167 4.384 4.550 0.002 0.000 0.287 325 Y C 1.967 177.761 175.900 -0.177 0.000 1.134 325 Y CA 1.834 59.783 58.100 -0.251 0.000 1.133 325 Y CB -0.536 37.642 38.460 -0.469 0.000 0.987 325 Y HN 0.286 nan 8.280 nan 0.000 0.502 326 F N 0.573 120.509 119.950 -0.023 0.000 2.134 326 F HA -0.247 4.281 4.527 0.002 0.000 0.299 326 F C 2.144 177.842 175.800 -0.170 0.000 1.097 326 F CA 1.293 59.206 58.000 -0.145 0.000 1.264 326 F CB -0.356 38.553 39.000 -0.152 0.000 1.001 326 F HN 0.086 nan 8.300 nan 0.000 0.479 327 D N -1.105 119.340 120.400 0.075 0.000 2.117 327 D HA -0.204 4.437 4.640 0.002 0.000 0.197 327 D C 1.875 178.146 176.300 -0.048 0.000 0.987 327 D CA 1.475 55.484 54.000 0.015 0.000 0.829 327 D CB -0.663 40.158 40.800 0.035 0.000 0.961 327 D HN 0.358 nan 8.370 nan 0.000 0.460 328 H N 0.350 119.324 119.070 -0.160 0.000 2.319 328 H HA -0.092 4.465 4.556 0.002 0.000 0.299 328 H C 1.923 177.112 175.328 -0.232 0.000 1.092 328 H CA 1.847 57.779 56.048 -0.194 0.000 1.302 328 H CB -0.148 29.473 29.762 -0.234 0.000 1.373 328 H HN -0.077 nan 8.280 nan 0.000 0.497 329 V N 0.696 120.481 119.914 -0.216 0.000 2.307 329 V HA -0.229 3.892 4.120 0.002 0.000 0.245 329 V C 2.741 178.712 176.094 -0.205 0.000 1.045 329 V CA 1.624 63.782 62.300 -0.237 0.000 1.024 329 V CB -1.223 30.431 31.823 -0.281 0.000 0.651 329 V HN 0.707 nan 8.190 nan 0.000 0.449 330 A N -0.140 122.584 122.820 -0.161 0.000 2.019 330 A HA -0.260 4.061 4.320 0.002 0.000 0.219 330 A C 2.365 179.843 177.584 -0.178 0.000 1.164 330 A CA 1.870 53.816 52.037 -0.152 0.000 0.644 330 A CB -0.668 18.269 19.000 -0.106 0.000 0.805 330 A HN 0.490 nan 8.150 nan 0.000 0.449 331 R N -0.027 120.349 120.500 -0.206 0.000 2.170 331 R HA -0.118 4.223 4.340 0.002 0.000 0.242 331 R C 1.612 177.758 176.300 -0.258 0.000 1.145 331 R CA 1.699 57.659 56.100 -0.234 0.000 0.984 331 R CB -0.187 29.955 30.300 -0.263 0.000 0.869 331 R HN 0.498 nan 8.270 nan 0.000 0.455 332 S N -0.299 115.258 115.700 -0.237 0.000 2.528 332 S HA 0.059 4.530 4.470 0.002 0.000 0.219 332 S C 0.374 174.863 174.600 -0.186 0.000 0.985 332 S CA 0.063 58.139 58.200 -0.207 0.000 0.914 332 S CB 0.688 63.779 63.200 -0.181 0.000 0.776 332 S HN 0.033 nan 8.310 nan 0.000 0.526 333 V N 3.778 123.576 119.914 -0.192 0.000 2.266 333 V HA 0.144 4.266 4.120 0.002 0.000 0.240 333 V C 0.027 176.048 176.094 -0.121 0.000 1.225 333 V CA 0.299 62.488 62.300 -0.186 0.000 1.237 333 V CB -0.964 30.711 31.823 -0.245 0.000 1.343 333 V HN 0.205 nan 8.190 nan 0.000 0.496 334 T N 3.141 117.638 114.554 -0.095 0.000 2.847 334 T HA 0.783 5.134 4.350 0.002 0.000 0.291 334 T C 0.427 175.148 174.700 0.035 0.000 0.998 334 T CA 0.089 62.177 62.100 -0.019 0.000 0.967 334 T CB 1.704 70.520 68.868 -0.085 0.000 0.954 334 T HN 0.923 nan 8.240 nan 0.000 0.441 335 G N 1.420 110.288 108.800 0.113 0.000 2.344 335 G HA2 0.453 4.414 3.960 0.002 0.000 0.282 335 G HA3 0.453 4.414 3.960 0.002 0.000 0.282 335 G C -2.131 172.859 174.900 0.150 0.000 1.281 335 G CA -0.537 44.620 45.100 0.095 0.000 0.877 335 G HN 0.714 nan 8.290 nan 0.000 0.494 336 V N 0.121 120.101 119.914 0.110 0.000 2.709 336 V HA 0.823 4.944 4.120 0.002 0.000 0.308 336 V C 0.280 176.437 176.094 0.105 0.000 1.062 336 V CA -0.135 62.241 62.300 0.127 0.000 0.901 336 V CB 1.420 33.292 31.823 0.081 0.000 1.003 336 V HN 1.840 nan 8.190 nan 0.000 0.425 337 A N 4.025 126.932 122.820 0.145 0.000 2.337 337 A HA 0.907 5.228 4.320 0.002 0.000 0.329 337 A C -0.402 177.243 177.584 0.102 0.000 1.146 337 A CA -0.746 51.357 52.037 0.110 0.000 0.800 337 A CB 1.247 20.334 19.000 0.145 0.000 1.220 337 A HN 0.849 nan 8.150 nan 0.000 0.472 338 R N 1.983 122.535 120.500 0.086 0.000 2.439 338 R HA 0.647 4.988 4.340 0.002 0.000 0.310 338 R C -1.931 174.440 176.300 0.118 0.000 0.955 338 R CA -0.448 55.717 56.100 0.108 0.000 0.853 338 R CB 0.676 31.036 30.300 0.101 0.000 1.171 338 R HN 0.590 nan 8.270 nan 0.000 0.449 339 L N 2.971 124.266 121.223 0.119 0.000 2.370 339 L HA 0.541 4.882 4.340 0.002 0.000 0.266 339 L C -0.643 176.231 176.870 0.008 0.000 1.002 339 L CA -0.690 54.197 54.840 0.078 0.000 0.818 339 L CB 1.870 43.967 42.059 0.064 0.000 1.325 339 L HN 0.499 nan 8.230 nan 0.000 0.418 340 K N 2.200 122.564 120.400 -0.060 0.000 2.339 340 K HA 0.662 4.983 4.320 0.002 0.000 0.264 340 K C -1.458 175.079 176.600 -0.104 0.000 0.986 340 K CA -0.392 55.716 56.287 -0.299 0.000 0.866 340 K CB 0.783 33.017 32.500 -0.442 0.000 1.103 340 K HN 0.570 nan 8.250 nan 0.000 0.441 341 L N 5.266 126.349 121.223 -0.234 0.000 2.264 341 L HA 0.402 4.743 4.340 0.002 0.000 0.289 341 L C -0.983 175.789 176.870 -0.162 0.000 1.044 341 L CA -0.992 53.710 54.840 -0.230 0.000 0.807 341 L CB 0.572 42.357 42.059 -0.458 0.000 1.192 341 L HN 0.635 nan 8.230 nan 0.000 0.425 342 Y N 3.834 124.105 120.300 -0.048 0.000 2.307 342 Y HA 0.217 4.769 4.550 0.002 0.000 0.323 342 Y C -0.453 175.519 175.900 0.120 0.000 1.100 342 Y CA -1.480 56.660 58.100 0.067 0.000 1.140 342 Y CB 0.964 39.466 38.460 0.070 0.000 1.159 342 Y HN 0.540 nan 8.280 nan 0.000 0.436 343 K N 5.051 125.242 120.400 -0.347 0.000 4.418 343 K HA -0.221 4.100 4.320 0.002 0.000 0.285 343 K C 0.992 177.481 176.600 -0.185 0.000 0.874 343 K CA 1.240 57.311 56.287 -0.360 0.000 0.844 343 K CB -1.382 30.717 32.500 -0.669 0.000 1.691 343 K HN 1.412 nan 8.250 nan 0.000 0.433 344 G N -0.197 108.541 108.800 -0.103 0.000 2.245 344 G HA2 -0.344 3.618 3.960 0.002 0.000 0.264 344 G HA3 -0.344 3.618 3.960 0.002 0.000 0.264 344 G C 0.080 174.919 174.900 -0.101 0.000 0.985 344 G CA 0.469 45.506 45.100 -0.104 0.000 0.625 344 G HN 0.522 nan 8.290 nan 0.000 0.536 345 N N -0.476 118.163 118.700 -0.102 0.000 2.443 345 N HA 0.666 5.407 4.740 0.002 0.000 0.293 345 N C -0.675 174.670 175.510 -0.276 0.000 1.159 345 N CA -0.263 52.642 53.050 -0.242 0.000 0.904 345 N CB 2.016 40.291 38.487 -0.353 0.000 1.214 345 N HN 0.143 nan 8.380 nan 0.000 0.513 346 V N 3.179 122.826 119.914 -0.445 0.000 2.443 346 V HA 0.388 4.509 4.120 0.002 0.000 0.293 346 V C -1.332 174.472 176.094 -0.483 0.000 1.021 346 V CA -0.601 61.518 62.300 -0.302 0.000 0.848 346 V CB 0.555 32.303 31.823 -0.125 0.000 0.998 346 V HN 0.495 nan 8.190 nan 0.000 0.424 347 Y N 3.024 123.255 120.300 -0.116 0.000 2.335 347 Y HA 0.545 5.096 4.550 0.002 0.000 0.338 347 Y C 0.216 176.066 175.900 -0.084 0.000 0.977 347 Y CA -1.029 57.004 58.100 -0.113 0.000 1.114 347 Y CB 1.818 40.226 38.460 -0.087 0.000 1.182 347 Y HN 0.350 nan 8.280 nan 0.000 0.463 348 V N 4.799 124.746 119.914 0.055 0.000 2.470 348 V HA 0.045 4.166 4.120 0.002 0.000 0.276 348 V C 0.746 176.882 176.094 0.069 0.000 1.040 348 V CA 0.115 62.445 62.300 0.050 0.000 1.008 348 V CB 0.774 32.609 31.823 0.020 0.000 0.990 348 V HN 0.839 nan 8.190 nan 0.000 0.477 349 V N 2.006 121.967 119.914 0.080 0.000 3.556 349 V HA 0.768 4.889 4.120 0.002 0.000 0.287 349 V C 0.604 176.730 176.094 0.052 0.000 1.422 349 V CA 0.642 62.990 62.300 0.080 0.000 1.038 349 V CB 0.182 32.095 31.823 0.150 0.000 0.850 349 V HN 0.952 nan 8.190 nan 0.000 0.437 350 G N 0.899 109.724 108.800 0.041 0.000 2.519 350 G HA2 0.653 4.614 3.960 0.002 0.000 0.292 350 G HA3 0.653 4.614 3.960 0.002 0.000 0.292 350 G C -1.696 173.207 174.900 0.005 0.000 1.507 350 G CA -0.539 44.568 45.100 0.011 0.000 0.806 350 G HN 0.622 nan 8.290 nan 0.000 0.523 351 R N -0.031 120.455 120.500 -0.023 0.000 2.634 351 R HA 0.701 5.042 4.340 0.002 0.000 0.263 351 R C -1.377 174.904 176.300 -0.032 0.000 1.060 351 R CA -0.956 55.131 56.100 -0.022 0.000 0.898 351 R CB 1.132 31.405 30.300 -0.045 0.000 1.253 351 R HN 1.035 nan 8.270 nan 0.000 0.461 352 K N 0.666 121.062 120.400 -0.008 0.000 2.533 352 K HA 0.904 5.225 4.320 0.002 0.000 0.272 352 K C -1.600 175.007 176.600 0.011 0.000 0.985 352 K CA -0.928 55.358 56.287 -0.001 0.000 0.876 352 K CB 2.606 35.113 32.500 0.011 0.000 1.452 352 K HN 0.839 nan 8.250 nan 0.000 0.439 353 A N 1.235 124.064 122.820 0.016 0.000 2.577 353 A HA 0.485 4.807 4.320 0.002 0.000 0.297 353 A C -2.565 175.033 177.584 0.023 0.000 1.060 353 A CA -1.177 50.871 52.037 0.019 0.000 0.697 353 A CB 1.393 20.391 19.000 -0.002 0.000 1.281 353 A HN 0.562 nan 8.150 nan 0.000 0.402 354 P HA -0.140 nan 4.420 nan 0.000 0.216 354 P C 0.348 177.658 177.300 0.016 0.000 1.157 354 P CA 1.571 64.688 63.100 0.028 0.000 0.880 354 P CB 0.177 31.901 31.700 0.040 0.000 0.791 355 K N -0.645 119.758 120.400 0.004 0.000 3.109 355 K HA 0.244 4.565 4.320 0.002 0.000 0.214 355 K C 0.074 176.672 176.600 -0.004 0.000 1.196 355 K CA -0.222 56.062 56.287 -0.005 0.000 1.115 355 K CB 0.439 32.926 32.500 -0.022 0.000 1.103 355 K HN -0.045 nan 8.250 nan 0.000 0.467 356 S N 0.656 116.365 115.700 0.014 0.000 2.560 356 S HA 0.105 4.576 4.470 0.002 0.000 0.284 356 S C 0.936 175.560 174.600 0.041 0.000 1.327 356 S CA -0.364 57.855 58.200 0.031 0.000 1.055 356 S CB 0.419 63.657 63.200 0.063 0.000 0.868 356 S HN 0.428 nan 8.310 nan 0.000 0.506 357 L N 3.860 125.112 121.223 0.048 0.000 2.628 357 L HA 0.263 4.605 4.340 0.002 0.000 0.229 357 L C -0.019 176.897 176.870 0.077 0.000 1.137 357 L CA -0.145 54.717 54.840 0.037 0.000 0.909 357 L CB -0.237 41.830 42.059 0.012 0.000 1.137 357 L HN 0.683 nan 8.230 nan 0.000 0.470 358 Y N 1.917 122.204 120.300 -0.022 0.000 2.365 358 Y HA 0.344 4.895 4.550 0.002 0.000 0.340 358 Y C 0.138 176.031 175.900 -0.011 0.000 1.016 358 Y CA -0.513 57.578 58.100 -0.015 0.000 1.196 358 Y CB 0.382 38.834 38.460 -0.015 0.000 1.167 358 Y HN -0.035 nan 8.280 nan 0.000 0.509 359 R N 5.416 125.633 120.500 -0.473 0.000 2.409 359 R HA 0.093 4.434 4.340 0.002 0.000 0.313 359 R C 0.196 176.132 176.300 -0.606 0.000 0.953 359 R CA -0.622 55.253 56.100 -0.374 0.000 0.849 359 R CB 1.587 31.772 30.300 -0.192 0.000 1.171 359 R HN 0.799 nan 8.270 nan 0.000 0.458 360 Q N 2.175 121.680 119.800 -0.492 0.000 2.476 360 Q HA -0.115 4.226 4.340 0.002 0.000 0.215 360 Q C -0.358 175.526 176.000 -0.192 0.000 0.966 360 Q CA 1.211 56.809 55.803 -0.340 0.000 0.976 360 Q CB 0.215 28.909 28.738 -0.073 0.000 0.988 360 Q HN 0.594 nan 8.270 nan 0.000 0.526 361 D N -1.764 118.517 120.400 -0.198 0.000 2.455 361 D HA -0.047 4.594 4.640 0.002 0.000 0.228 361 D C 1.383 177.608 176.300 -0.124 0.000 1.070 361 D CA -0.039 53.883 54.000 -0.130 0.000 0.881 361 D CB -0.270 40.466 40.800 -0.106 0.000 1.087 361 D HN 0.254 nan 8.370 nan 0.000 0.498 362 L N 0.986 122.131 121.223 -0.130 0.000 2.552 362 L HA 0.054 4.395 4.340 0.002 0.000 0.227 362 L C 1.798 178.636 176.870 -0.054 0.000 1.146 362 L CA 0.366 55.162 54.840 -0.073 0.000 0.858 362 L CB -0.013 42.048 42.059 0.004 0.000 0.969 362 L HN 0.189 nan 8.230 nan 0.000 0.451 363 V N -6.851 113.010 119.914 -0.088 0.000 2.806 363 V HA 0.204 4.325 4.120 0.002 0.000 0.239 363 V C 1.472 177.540 176.094 -0.044 0.000 1.113 363 V CA -0.140 62.131 62.300 -0.048 0.000 1.137 363 V CB 0.007 31.802 31.823 -0.046 0.000 0.865 363 V HN 0.118 nan 8.190 nan 0.000 0.482 371 Y N -1.073 119.198 120.300 -0.048 0.000 2.717 371 Y HA 0.613 5.165 4.550 0.002 0.000 0.345 371 Y C -1.530 174.346 175.900 -0.039 0.000 1.187 371 Y CA -1.128 56.945 58.100 -0.046 0.000 1.128 371 Y CB 0.458 38.879 38.460 -0.065 0.000 1.360 371 Y HN 0.177 nan 8.280 nan 0.000 0.467 372 D N -0.237 120.158 120.400 -0.008 0.000 2.727 372 D HA 0.276 4.917 4.640 0.002 0.000 0.264 372 D C 0.567 176.899 176.300 0.053 0.000 1.101 372 D CA -0.624 53.323 54.000 -0.089 0.000 1.122 372 D CB 0.597 41.366 40.800 -0.052 0.000 1.390 372 D HN 0.501 nan 8.370 nan 0.000 0.606 373 Q N -0.230 119.578 119.800 0.013 0.000 2.061 373 Q HA -0.194 4.147 4.340 0.002 0.000 0.204 373 Q C 1.711 177.755 176.000 0.073 0.000 0.984 373 Q CA 1.634 57.467 55.803 0.050 0.000 0.846 373 Q CB -0.638 28.111 28.738 0.018 0.000 0.902 373 Q HN 0.495 nan 8.270 nan 0.000 0.421 374 K N 1.392 121.824 120.400 0.055 0.000 2.063 374 K HA -0.168 4.153 4.320 0.002 0.000 0.208 374 K C 1.535 178.183 176.600 0.081 0.000 1.048 374 K CA 1.697 58.018 56.287 0.056 0.000 0.928 374 K CB -0.295 32.228 32.500 0.039 0.000 0.713 374 K HN 0.082 nan 8.250 nan 0.000 0.442 375 D N 0.037 120.499 120.400 0.103 0.000 2.116 375 D HA -0.189 4.453 4.640 0.002 0.000 0.193 375 D C 1.773 178.149 176.300 0.126 0.000 0.998 375 D CA 1.789 55.860 54.000 0.118 0.000 0.836 375 D CB -0.508 40.389 40.800 0.161 0.000 0.951 375 D HN 0.366 nan 8.370 nan 0.000 0.449 376 A N 0.796 123.701 122.820 0.143 0.000 1.940 376 A HA -0.241 4.080 4.320 0.002 0.000 0.219 376 A C 2.115 179.799 177.584 0.167 0.000 1.176 376 A CA 1.923 54.044 52.037 0.141 0.000 0.631 376 A CB -0.618 18.466 19.000 0.139 0.000 0.814 376 A HN 0.317 nan 8.150 nan 0.000 0.446 377 E N -0.533 119.738 120.200 0.118 0.000 2.058 377 E HA -0.156 4.195 4.350 0.002 0.000 0.194 377 E C 2.098 178.751 176.600 0.089 0.000 0.997 377 E CA 1.202 57.656 56.400 0.089 0.000 0.801 377 E CB -0.456 29.281 29.700 0.062 0.000 0.746 377 E HN 0.512 nan 8.360 nan 0.000 0.450 378 G N 0.349 109.208 108.800 0.098 0.000 2.418 378 G HA2 -0.294 3.667 3.960 0.002 0.000 0.217 378 G HA3 -0.294 3.667 3.960 0.002 0.000 0.217 378 G C 1.359 176.323 174.900 0.107 0.000 1.158 378 G CA 0.678 45.829 45.100 0.085 0.000 0.771 378 G HN 0.379 nan 8.290 nan 0.000 0.545 379 F N 1.480 121.425 119.950 -0.008 0.000 2.126 379 F HA -0.021 4.508 4.527 0.002 0.000 0.299 379 F C 2.449 178.240 175.800 -0.015 0.000 1.096 379 F CA 1.149 59.137 58.000 -0.021 0.000 1.255 379 F CB -0.170 38.806 39.000 -0.040 0.000 0.997 379 F HN 0.110 nan 8.300 nan 0.000 0.479 380 I N 0.153 120.748 120.570 0.041 0.000 2.179 380 I HA -0.305 3.866 4.170 0.002 0.000 0.242 380 I C 2.414 178.466 176.117 -0.108 0.000 1.088 380 I CA 1.147 62.408 61.300 -0.065 0.000 1.357 380 I CB -0.526 37.498 38.000 0.039 0.000 1.051 380 I HN 0.033 nan 8.210 nan 0.000 0.409 381 K N 0.660 121.028 120.400 -0.053 0.000 2.026 381 K HA -0.128 4.193 4.320 0.002 0.000 0.208 381 K C 2.072 178.621 176.600 -0.085 0.000 1.048 381 K CA 1.366 57.623 56.287 -0.051 0.000 0.929 381 K CB -0.353 32.135 32.500 -0.019 0.000 0.713 381 K HN 0.271 nan 8.250 nan 0.000 0.439 382 I N 1.801 122.307 120.570 -0.108 0.000 2.226 382 I HA -0.229 3.942 4.170 0.002 0.000 0.245 382 I C 2.270 178.279 176.117 -0.180 0.000 1.100 382 I CA 1.334 62.561 61.300 -0.122 0.000 1.374 382 I CB -1.043 36.892 38.000 -0.109 0.000 1.057 382 I HN 0.222 nan 8.210 nan 0.000 0.413 383 Q N 0.356 119.975 119.800 -0.302 0.000 2.230 383 Q HA -0.006 4.335 4.340 0.002 0.000 0.202 383 Q C 2.249 178.140 176.000 -0.181 0.000 0.963 383 Q CA 1.465 57.078 55.803 -0.316 0.000 0.866 383 Q CB -0.118 28.304 28.738 -0.526 0.000 0.931 383 Q HN 0.539 nan 8.270 nan 0.000 0.452 384 A N 0.366 123.100 122.820 -0.142 0.000 2.132 384 A HA -0.027 4.295 4.320 0.002 0.000 0.213 384 A C 2.014 179.559 177.584 -0.066 0.000 1.154 384 A CA 0.134 52.118 52.037 -0.088 0.000 0.753 384 A CB -0.266 18.693 19.000 -0.067 0.000 0.826 384 A HN 0.269 nan 8.150 nan 0.000 0.469 385 L N 1.525 122.707 121.223 -0.068 0.000 1.978 385 L HA -0.277 4.064 4.340 0.002 0.000 0.218 385 L C 2.682 179.528 176.870 -0.041 0.000 1.075 385 L CA 2.824 57.634 54.840 -0.049 0.000 0.767 385 L CB -0.603 41.427 42.059 -0.048 0.000 0.890 385 L HN 0.615 nan 8.230 nan 0.000 0.434 386 R N -0.681 119.792 120.500 -0.046 0.000 2.193 386 R HA -0.141 4.200 4.340 0.002 0.000 0.229 386 R C 2.043 178.324 176.300 -0.032 0.000 1.110 386 R CA 1.795 57.874 56.100 -0.036 0.000 0.988 386 R CB -0.851 29.427 30.300 -0.037 0.000 0.871 386 R HN 0.481 nan 8.270 nan 0.000 0.458 387 L N 0.375 121.576 121.223 -0.036 0.000 2.131 387 L HA 0.044 4.385 4.340 0.002 0.000 0.206 387 L C 2.654 179.510 176.870 -0.024 0.000 1.087 387 L CA 1.106 55.928 54.840 -0.029 0.000 0.767 387 L CB -0.360 41.679 42.059 -0.032 0.000 0.917 387 L HN 0.134 nan 8.230 nan 0.000 0.441 388 R N -0.188 120.297 120.500 -0.025 0.000 2.092 388 R HA -0.080 4.261 4.340 0.002 0.000 0.231 388 R C 2.256 178.546 176.300 -0.017 0.000 1.119 388 R CA 1.015 57.103 56.100 -0.020 0.000 0.970 388 R CB -0.522 29.765 30.300 -0.021 0.000 0.864 388 R HN 0.143 nan 8.270 nan 0.000 0.440 389 V N 1.273 121.176 119.914 -0.019 0.000 2.407 389 V HA -0.238 3.883 4.120 0.002 0.000 0.248 389 V C 2.493 178.579 176.094 -0.014 0.000 1.055 389 V CA 1.750 64.041 62.300 -0.016 0.000 1.049 389 V CB -0.616 31.196 31.823 -0.018 0.000 0.662 389 V HN 0.314 nan 8.190 nan 0.000 0.455 390 R N 0.533 121.024 120.500 -0.016 0.000 2.070 390 R HA -0.185 4.156 4.340 0.002 0.000 0.232 390 R C 2.370 178.663 176.300 -0.012 0.000 1.138 390 R CA 1.869 57.961 56.100 -0.014 0.000 0.936 390 R CB -0.553 29.738 30.300 -0.015 0.000 0.839 390 R HN 0.447 nan 8.270 nan 0.000 0.429 391 A N 1.236 124.049 122.820 -0.012 0.000 1.883 391 A HA -0.169 4.152 4.320 0.002 0.000 0.217 391 A C 2.284 179.863 177.584 -0.009 0.000 1.186 391 A CA 1.542 53.574 52.037 -0.010 0.000 0.624 391 A CB -0.675 18.319 19.000 -0.010 0.000 0.822 391 A HN 0.381 nan 8.150 nan 0.000 0.444 392 L N -0.701 120.516 121.223 -0.009 0.000 2.012 392 L HA -0.178 4.163 4.340 0.002 0.000 0.210 392 L C 2.502 179.368 176.870 -0.008 0.000 1.073 392 L CA 1.251 56.086 54.840 -0.008 0.000 0.748 392 L CB -0.550 41.503 42.059 -0.009 0.000 0.891 392 L HN 0.251 nan 8.230 nan 0.000 0.431 393 V N -0.718 119.191 119.914 -0.008 0.000 2.515 393 V HA -0.223 3.898 4.120 0.002 0.000 0.250 393 V C 2.253 178.343 176.094 -0.007 0.000 1.058 393 V CA 1.373 63.669 62.300 -0.007 0.000 1.064 393 V CB -0.381 31.437 31.823 -0.008 0.000 0.675 393 V HN 0.355 nan 8.190 nan 0.000 0.461 394 E N -0.020 120.176 120.200 -0.007 0.000 2.463 394 E HA -0.054 4.297 4.350 0.002 0.000 0.201 394 E C 1.110 177.707 176.600 -0.005 0.000 1.045 394 E CA 0.161 56.558 56.400 -0.006 0.000 0.872 394 E CB -0.241 29.456 29.700 -0.006 0.000 0.797 394 E HN 0.451 nan 8.360 nan 0.000 0.538 395 R N 0.000 120.497 120.500 -0.005 0.000 2.786 395 R HA 0.000 4.341 4.340 0.002 0.000 0.208 395 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 395 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 395 R HN 0.000 nan 8.270 nan 0.000 0.535