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 1yf2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFYKEENFKK TEIGEIPEDW EIVELKDVCK KIKAGGTPKT SVEEYYKNGT DATA SEQUENCE IPFVKIEDIT NSNKYLTNTK IKITEEGLNN SNAWIVPKNS VLFAMYGSIG DATA SEQUENCE ETAINKIEVA TNQAILGIIP KDNILESEFL YYILAKNKNY YSKLGMQTTQ DATA SEQUENCE KNLNAQIVKS FKIPLPPLEE QKQIAKILTK IDEGIEIIEK SINKLERIKK DATA SEQUENCE GLMHKLLTKG IGHSRFKKSE IGEIPEDWEV FEIKDIFEVK TGTTPSTKKS DATA SEQUENCE EYWENGEINW ITPLDLSRLN EKIYIGSSER KVTKIALEKC NLNLIPKGSI DATA SEQUENCE IISTRAPVGY VAVLTVESTF NQGCKGLFQK NNDSVNTEFY AYYLKFKKNL DATA SEQUENCE LENLSGGSTF KELSKSMLEN FKIPLPPLEE QKQIAKILSS VDKSIELKKQ DATA SEQUENCE KKEKLQRMKK KIMELLLTGK VRVKT 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 0.000 175.978 176.300 -0.537 0.000 1.140 1 M CA 0.000 55.039 55.300 -0.435 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 F N 0.374 120.079 119.950 -0.408 0.000 2.473 2 F HA 0.449 4.977 4.527 0.000 0.000 0.294 2 F C 0.834 176.371 175.800 -0.437 0.000 1.103 2 F CA 0.664 58.343 58.000 -0.534 0.000 1.442 2 F CB -0.127 38.352 39.000 -0.868 0.000 1.097 2 F HN 0.737 nan 8.300 nan 0.000 0.547 3 Y N -0.485 119.947 120.300 0.219 0.000 2.715 3 Y HA 0.734 5.284 4.550 0.000 0.000 0.331 3 Y C -0.694 175.256 175.900 0.084 0.000 1.197 3 Y CA -2.882 55.299 58.100 0.135 0.000 1.079 3 Y CB 0.576 39.117 38.460 0.135 0.000 1.298 3 Y HN -0.188 nan 8.280 nan 0.000 0.477 4 K N -1.435 119.133 120.400 0.282 0.000 2.469 4 K HA 0.643 4.963 4.320 0.000 0.000 0.268 4 K C -1.873 174.783 176.600 0.094 0.000 1.027 4 K CA -1.085 55.295 56.287 0.155 0.000 0.893 4 K CB 1.707 34.266 32.500 0.097 0.000 1.460 4 K HN 0.481 nan 8.250 nan 0.000 0.449 5 E N 0.626 120.861 120.200 0.058 0.000 2.174 5 E HA 0.224 4.574 4.350 0.000 0.000 0.282 5 E C -0.987 175.621 176.600 0.013 0.000 0.992 5 E CA -0.711 55.700 56.400 0.020 0.000 0.803 5 E CB 1.383 31.091 29.700 0.014 0.000 1.090 5 E HN 0.517 nan 8.360 nan 0.000 0.396 6 E N 2.091 122.279 120.200 -0.019 0.000 2.374 6 E HA 0.146 4.496 4.350 0.000 0.000 0.260 6 E C -0.122 176.476 176.600 -0.003 0.000 1.101 6 E CA 0.223 56.612 56.400 -0.019 0.000 0.907 6 E CB 0.556 30.197 29.700 -0.099 0.000 1.014 6 E HN 0.424 nan 8.360 nan 0.000 0.427 7 N N 1.511 120.247 118.700 0.059 0.000 2.272 7 N HA 0.060 4.800 4.740 0.000 0.000 0.228 7 N C -0.826 174.608 175.510 -0.126 0.000 1.206 7 N CA 0.079 53.118 53.050 -0.017 0.000 0.855 7 N CB 0.318 38.814 38.487 0.015 0.000 1.248 7 N HN 0.303 nan 8.380 nan 0.000 0.476 8 F N 3.293 123.206 119.950 -0.062 0.000 2.313 8 F HA 0.377 4.904 4.527 0.000 0.000 0.369 8 F C 0.205 175.959 175.800 -0.077 0.000 1.109 8 F CA -0.469 57.498 58.000 -0.055 0.000 1.132 8 F CB 0.703 39.679 39.000 -0.040 0.000 1.291 8 F HN -0.394 nan 8.300 nan 0.000 0.496 9 K N 3.883 124.287 120.400 0.007 0.000 2.443 9 K HA 0.469 4.789 4.320 0.000 0.000 0.252 9 K C -0.813 175.777 176.600 -0.017 0.000 0.933 9 K CA -1.198 55.072 56.287 -0.029 0.000 0.792 9 K CB 2.594 35.040 32.500 -0.090 0.000 1.185 9 K HN 0.430 nan 8.250 nan 0.000 0.425 10 K N 0.571 120.974 120.400 0.005 0.000 2.118 10 K HA 0.311 4.631 4.320 0.000 0.000 0.240 10 K C -0.278 176.327 176.600 0.009 0.000 1.035 10 K CA -0.565 55.732 56.287 0.017 0.000 0.899 10 K CB 0.290 32.814 32.500 0.040 0.000 1.085 10 K HN 0.553 nan 8.250 nan 0.000 0.498 11 T N -0.263 114.300 114.554 0.015 0.000 2.859 11 T HA 0.453 4.803 4.350 0.000 0.000 0.281 11 T C -0.883 173.833 174.700 0.026 0.000 1.005 11 T CA -0.835 61.272 62.100 0.012 0.000 1.025 11 T CB 1.197 70.067 68.868 0.005 0.000 0.977 11 T HN 0.733 nan 8.240 nan 0.000 0.458 12 E N 2.114 122.330 120.200 0.027 0.000 3.969 12 E HA 0.149 4.499 4.350 0.000 0.000 0.392 12 E C -0.003 176.617 176.600 0.033 0.000 1.040 12 E CA -0.400 56.022 56.400 0.037 0.000 0.784 12 E CB -0.759 28.974 29.700 0.055 0.000 1.278 12 E HN 1.156 nan 8.360 nan 0.000 0.515 13 I N 2.301 122.884 120.570 0.021 0.000 5.200 13 I HA -0.051 4.119 4.170 0.000 0.000 0.126 13 I C 0.484 176.593 176.117 -0.013 0.000 1.374 13 I CA 1.816 63.117 61.300 0.002 0.000 2.633 13 I CB -1.623 36.383 38.000 0.010 0.000 2.409 13 I HN 1.318 nan 8.210 nan 0.000 0.319 14 G N 0.662 109.456 108.800 -0.009 0.000 2.697 14 G HA2 -0.002 3.958 3.960 0.000 0.000 0.684 14 G HA3 -0.002 3.958 3.960 0.000 0.000 0.684 14 G C -0.702 174.196 174.900 -0.004 0.000 1.274 14 G CA -0.458 44.632 45.100 -0.015 0.000 0.806 14 G HN 0.623 nan 8.290 nan 0.000 0.644 15 E N 0.273 120.461 120.200 -0.020 0.000 2.383 15 E HA 0.242 4.593 4.350 0.000 0.000 0.257 15 E C 0.015 176.590 176.600 -0.041 0.000 1.079 15 E CA 0.190 56.572 56.400 -0.029 0.000 0.934 15 E CB 0.927 30.599 29.700 -0.047 0.000 0.978 15 E HN 0.324 nan 8.360 nan 0.000 0.462 16 I N 6.207 126.762 120.570 -0.024 0.000 2.493 16 I HA 0.205 4.375 4.170 0.000 0.000 0.298 16 I C -2.135 173.907 176.117 -0.124 0.000 0.998 16 I CA -2.598 58.672 61.300 -0.049 0.000 1.137 16 I CB 1.600 39.673 38.000 0.122 0.000 1.310 16 I HN 0.304 nan 8.210 nan 0.000 0.445 17 P HA 0.061 nan 4.420 nan 0.000 0.269 17 P C 0.090 177.353 177.300 -0.062 0.000 1.215 17 P CA -0.011 62.924 63.100 -0.276 0.000 0.780 17 P CB 0.738 32.081 31.700 -0.594 0.000 0.898 18 E N 0.895 121.101 120.200 0.010 0.000 2.171 18 E HA -0.223 4.127 4.350 0.000 0.000 0.197 18 E C 0.985 177.653 176.600 0.113 0.000 0.997 18 E CA 1.727 58.169 56.400 0.070 0.000 0.810 18 E CB -0.195 29.547 29.700 0.072 0.000 0.738 18 E HN 0.522 nan 8.360 nan 0.000 0.467 19 D N -0.569 119.908 120.400 0.128 0.000 2.178 19 D HA -0.108 4.532 4.640 0.000 0.000 0.202 19 D C 0.515 177.065 176.300 0.416 0.000 0.974 19 D CA 0.500 54.639 54.000 0.232 0.000 0.841 19 D CB -0.061 40.888 40.800 0.248 0.000 0.953 19 D HN 0.212 nan 8.370 nan 0.000 0.478 20 W N 0.868 122.180 121.300 0.021 0.000 1.589 20 W HA 0.154 4.814 4.660 0.000 0.000 0.355 20 W C 0.648 177.181 176.519 0.022 0.000 1.652 20 W CA -0.315 57.042 57.345 0.020 0.000 1.851 20 W CB 0.372 29.853 29.460 0.036 0.000 1.476 20 W HN -0.177 nan 8.180 nan 0.000 0.789 21 E N 1.243 121.590 120.200 0.244 0.000 2.670 21 E HA 0.031 4.381 4.350 0.000 0.000 0.349 21 E C -1.483 175.179 176.600 0.104 0.000 0.918 21 E CA -0.519 55.957 56.400 0.128 0.000 0.774 21 E CB 0.939 30.672 29.700 0.056 0.000 1.409 21 E HN 0.244 nan 8.360 nan 0.000 0.397 22 I N 5.992 126.635 120.570 0.120 0.000 2.471 22 I HA 0.307 4.477 4.170 0.000 0.000 0.286 22 I C -0.439 175.726 176.117 0.080 0.000 1.079 22 I CA 0.170 61.536 61.300 0.109 0.000 1.398 22 I CB 0.586 38.652 38.000 0.110 0.000 1.403 22 I HN 0.434 nan 8.210 nan 0.000 0.530 23 V N 5.505 125.467 119.914 0.079 0.000 3.105 23 V HA 0.655 4.775 4.120 0.000 0.000 0.311 23 V C -0.678 175.461 176.094 0.075 0.000 1.287 23 V CA -0.941 61.396 62.300 0.062 0.000 1.066 23 V CB 1.978 33.827 31.823 0.044 0.000 1.105 23 V HN 0.721 nan 8.190 nan 0.000 0.462 24 E N 0.249 120.478 120.200 0.048 0.000 2.183 24 E HA 0.417 4.767 4.350 0.000 0.000 0.271 24 E C 0.180 176.787 176.600 0.011 0.000 0.919 24 E CA -0.787 55.633 56.400 0.034 0.000 0.781 24 E CB 2.368 32.062 29.700 -0.009 0.000 1.140 24 E HN 0.631 nan 8.360 nan 0.000 0.402 25 L N 3.968 125.197 121.223 0.009 0.000 2.034 25 L HA -0.326 4.014 4.340 0.000 0.000 0.217 25 L C 2.369 179.211 176.870 -0.045 0.000 1.077 25 L CA 2.251 57.086 54.840 -0.008 0.000 0.769 25 L CB -0.519 41.502 42.059 -0.064 0.000 0.890 25 L HN 0.586 nan 8.230 nan 0.000 0.435 26 K N -1.654 118.690 120.400 -0.092 0.000 2.211 26 K HA -0.194 4.126 4.320 0.000 0.000 0.204 26 K C 1.383 177.958 176.600 -0.043 0.000 1.047 26 K CA 1.811 58.051 56.287 -0.078 0.000 0.935 26 K CB -0.473 31.969 32.500 -0.097 0.000 0.728 26 K HN 0.349 nan 8.250 nan 0.000 0.452 27 D N 1.147 121.531 120.400 -0.026 0.000 2.249 27 D HA -0.064 4.576 4.640 0.000 0.000 0.205 27 D C 1.667 177.965 176.300 -0.003 0.000 0.962 27 D CA 1.369 55.361 54.000 -0.013 0.000 0.860 27 D CB 0.432 41.230 40.800 -0.005 0.000 0.955 27 D HN 0.324 nan 8.370 nan 0.000 0.505 28 V N -1.702 118.216 119.914 0.006 0.000 3.376 28 V HA 0.325 4.445 4.120 0.000 0.000 0.313 28 V C 0.248 176.355 176.094 0.022 0.000 1.393 28 V CA -0.633 61.677 62.300 0.017 0.000 1.125 28 V CB -0.635 31.206 31.823 0.031 0.000 1.037 28 V HN -0.053 nan 8.190 nan 0.000 0.440 29 C N 1.299 120.605 119.300 0.010 0.000 2.563 29 C HA 0.516 4.976 4.460 0.000 0.000 0.314 29 C C 1.342 176.333 174.990 0.003 0.000 1.199 29 C CA -0.749 58.278 59.018 0.015 0.000 1.564 29 C CB 2.257 30.005 27.740 0.013 0.000 2.173 29 C HN 0.700 nan 8.230 nan 0.000 0.485 30 K N 1.217 121.624 120.400 0.012 0.000 2.444 30 K HA 0.214 4.534 4.320 0.000 0.000 0.193 30 K C 0.364 176.953 176.600 -0.018 0.000 1.024 30 K CA 0.530 56.815 56.287 -0.003 0.000 1.077 30 K CB 0.395 32.899 32.500 0.006 0.000 0.833 30 K HN 0.378 nan 8.250 nan 0.000 0.517 31 K N 1.119 121.516 120.400 -0.005 0.000 2.584 31 K HA 0.285 4.605 4.320 0.000 0.000 0.260 31 K C -1.879 174.736 176.600 0.024 0.000 0.949 31 K CA -0.295 55.974 56.287 -0.030 0.000 0.888 31 K CB 1.437 33.922 32.500 -0.025 0.000 1.330 31 K HN 0.171 nan 8.250 nan 0.000 0.432 32 I N 3.693 124.252 120.570 -0.018 0.000 2.796 32 I HA 0.218 4.388 4.170 0.000 0.000 0.277 32 I C -0.474 175.657 176.117 0.024 0.000 1.331 32 I CA -0.528 60.793 61.300 0.036 0.000 0.983 32 I CB 1.529 39.511 38.000 -0.030 0.000 1.410 32 I HN 0.328 nan 8.210 nan 0.000 0.561 33 K N 3.050 123.519 120.400 0.115 0.000 2.350 33 K HA 0.904 5.224 4.320 0.000 0.000 0.241 33 K C -0.611 176.268 176.600 0.465 0.000 0.994 33 K CA -0.390 55.944 56.287 0.079 0.000 0.839 33 K CB 2.486 34.741 32.500 -0.408 0.000 1.244 33 K HN 0.394 nan 8.250 nan 0.000 0.443 34 A N 0.738 123.756 122.820 0.330 0.000 2.256 34 A HA 0.678 4.998 4.320 0.000 0.000 0.318 34 A C 0.177 177.975 177.584 0.357 0.000 1.103 34 A CA -0.205 51.992 52.037 0.267 0.000 0.860 34 A CB 0.832 19.893 19.000 0.103 0.000 1.182 34 A HN 0.820 nan 8.150 nan 0.000 0.501 35 G N -1.410 107.473 108.800 0.139 0.000 2.543 35 G HA2 0.595 4.555 3.960 0.000 0.000 0.267 35 G HA3 0.595 4.555 3.960 0.000 0.000 0.267 35 G C 0.084 175.080 174.900 0.160 0.000 1.406 35 G CA -0.236 44.937 45.100 0.121 0.000 1.048 35 G HN 1.531 nan 8.290 nan 0.000 0.548 36 G N -2.342 106.575 108.800 0.195 0.000 2.704 36 G HA2 0.505 4.465 3.960 0.000 0.000 0.293 36 G HA3 0.505 4.465 3.960 0.000 0.000 0.293 36 G C -1.249 173.840 174.900 0.315 0.000 1.421 36 G CA -0.363 44.860 45.100 0.204 0.000 0.870 36 G HN 0.558 nan 8.290 nan 0.000 0.492 37 T N 3.562 118.272 114.554 0.259 0.000 2.821 37 T HA 0.503 4.853 4.350 0.000 0.000 0.307 37 T C -2.248 172.499 174.700 0.078 0.000 1.034 37 T CA -0.856 61.402 62.100 0.264 0.000 0.953 37 T CB 1.511 70.563 68.868 0.306 0.000 0.968 37 T HN 0.450 nan 8.240 nan 0.000 0.462 38 P HA 0.074 nan 4.420 nan 0.000 0.265 38 P C 0.031 177.418 177.300 0.145 0.000 1.193 38 P CA -0.419 62.581 63.100 -0.166 0.000 0.765 38 P CB 0.696 32.052 31.700 -0.573 0.000 0.823 39 K N 2.212 122.736 120.400 0.207 0.000 2.434 39 K HA -0.104 4.216 4.320 0.000 0.000 0.266 39 K C 0.999 177.809 176.600 0.351 0.000 1.096 39 K CA 0.597 57.045 56.287 0.268 0.000 1.182 39 K CB -0.140 32.522 32.500 0.269 0.000 0.813 39 K HN 0.399 nan 8.250 nan 0.000 0.490 40 T N 1.666 116.345 114.554 0.208 0.000 2.788 40 T HA -0.143 4.207 4.350 0.000 0.000 0.268 40 T C 1.309 176.020 174.700 0.020 0.000 1.044 40 T CA 1.769 63.912 62.100 0.072 0.000 1.139 40 T CB -0.089 68.763 68.868 -0.026 0.000 0.867 40 T HN 0.762 nan 8.240 nan 0.000 0.454 41 S N 0.889 116.618 115.700 0.048 0.000 2.906 41 S HA 0.243 4.713 4.470 0.000 0.000 0.234 41 S C 0.169 174.769 174.600 0.000 0.000 0.973 41 S CA -0.490 57.715 58.200 0.009 0.000 1.036 41 S CB -0.459 62.747 63.200 0.010 0.000 0.798 41 S HN 0.149 nan 8.310 nan 0.000 0.498 42 V N 2.304 122.236 119.914 0.031 0.000 2.409 42 V HA 0.280 4.400 4.120 0.000 0.000 0.290 42 V C 0.823 176.883 176.094 -0.057 0.000 1.017 42 V CA -0.732 61.497 62.300 -0.118 0.000 0.841 42 V CB 1.576 33.142 31.823 -0.429 0.000 1.003 42 V HN 0.247 nan 8.190 nan 0.000 0.426 43 E N 2.902 123.058 120.200 -0.074 0.000 2.023 43 E HA -0.247 4.103 4.350 0.000 0.000 0.196 43 E C 1.679 178.275 176.600 -0.007 0.000 1.003 43 E CA 1.621 58.016 56.400 -0.009 0.000 0.809 43 E CB 0.171 29.851 29.700 -0.034 0.000 0.755 43 E HN 0.841 nan 8.360 nan 0.000 0.449 44 E N 0.075 120.194 120.200 -0.135 0.000 2.339 44 E HA -0.199 4.151 4.350 0.000 0.000 0.201 44 E C 1.611 178.224 176.600 0.022 0.000 1.015 44 E CA 1.012 57.349 56.400 -0.105 0.000 0.841 44 E CB -0.296 29.293 29.700 -0.185 0.000 0.754 44 E HN 0.364 nan 8.360 nan 0.000 0.508 45 Y N -2.213 118.065 120.300 -0.036 0.000 2.517 45 Y HA 0.074 4.624 4.550 0.000 0.000 0.281 45 Y C 0.946 176.542 175.900 -0.507 0.000 1.125 45 Y CA 0.106 58.049 58.100 -0.262 0.000 1.283 45 Y CB -0.046 38.218 38.460 -0.326 0.000 1.042 45 Y HN 0.143 nan 8.280 nan 0.000 0.547 46 Y N -1.713 118.625 120.300 0.064 0.000 2.784 46 Y HA 0.136 4.687 4.550 0.000 0.000 0.267 46 Y C 2.145 178.046 175.900 0.002 0.000 1.117 46 Y CA -0.392 57.710 58.100 0.004 0.000 1.231 46 Y CB -0.281 38.171 38.460 -0.012 0.000 1.441 46 Y HN -0.289 nan 8.280 nan 0.000 0.469 47 K N 1.725 122.224 120.400 0.166 0.000 2.170 47 K HA -0.348 3.972 4.320 0.000 0.000 0.217 47 K C 0.068 176.705 176.600 0.062 0.000 0.877 47 K CA 2.796 59.133 56.287 0.083 0.000 0.997 47 K CB -0.699 31.828 32.500 0.046 0.000 0.964 47 K HN 0.688 nan 8.250 nan 0.000 0.519 48 N N -0.522 118.205 118.700 0.045 0.000 2.598 48 N HA 0.207 4.948 4.740 0.000 0.000 0.309 48 N C -0.073 175.452 175.510 0.026 0.000 1.645 48 N CA -0.317 52.752 53.050 0.033 0.000 0.936 48 N CB 1.078 39.578 38.487 0.022 0.000 1.323 48 N HN 0.247 nan 8.380 nan 0.000 0.497 49 G N 0.551 109.370 108.800 0.032 0.000 2.474 49 G HA2 0.093 4.053 3.960 0.000 0.000 0.233 49 G HA3 0.093 4.053 3.960 0.000 0.000 0.233 49 G C 0.898 175.808 174.900 0.016 0.000 1.278 49 G CA 0.273 45.379 45.100 0.009 0.000 0.861 49 G HN 0.418 nan 8.290 nan 0.000 0.567 50 T N -1.141 113.417 114.554 0.006 0.000 3.016 50 T HA 0.293 4.643 4.350 0.000 0.000 0.271 50 T C 0.653 175.360 174.700 0.013 0.000 0.968 50 T CA -0.193 61.913 62.100 0.011 0.000 0.891 50 T CB 0.078 68.950 68.868 0.007 0.000 1.149 50 T HN 0.318 nan 8.240 nan 0.000 0.524 51 I N 4.303 124.880 120.570 0.011 0.000 2.312 51 I HA 0.368 4.538 4.170 0.000 0.000 0.290 51 I C -2.438 173.713 176.117 0.056 0.000 1.008 51 I CA -2.917 58.395 61.300 0.020 0.000 1.226 51 I CB 1.647 39.652 38.000 0.009 0.000 1.371 51 I HN -0.075 nan 8.210 nan 0.000 0.468 52 P HA -0.059 nan 4.420 nan 0.000 0.263 52 P C -0.848 176.523 177.300 0.117 0.000 1.195 52 P CA 0.180 63.323 63.100 0.071 0.000 0.762 52 P CB 0.389 32.103 31.700 0.024 0.000 0.799 53 F N 5.351 125.289 119.950 -0.020 0.000 2.361 53 F HA 0.232 4.759 4.527 0.000 0.000 0.364 53 F C -0.370 175.420 175.800 -0.015 0.000 1.117 53 F CA -1.078 56.910 58.000 -0.021 0.000 1.071 53 F CB 0.854 39.865 39.000 0.019 0.000 1.188 53 F HN 0.008 nan 8.300 nan 0.000 0.464 54 V N 7.290 126.930 119.914 -0.457 0.000 2.427 54 V HA 0.241 4.361 4.120 0.000 0.000 0.268 54 V C 0.177 175.977 176.094 -0.490 0.000 1.046 54 V CA -0.393 61.685 62.300 -0.371 0.000 0.970 54 V CB 0.545 32.202 31.823 -0.277 0.000 1.001 54 V HN 0.630 nan 8.190 nan 0.000 0.476 55 K N 3.689 123.921 120.400 -0.279 0.000 2.211 55 K HA 0.564 4.884 4.320 0.000 0.000 0.237 55 K C 1.056 177.576 176.600 -0.133 0.000 1.002 55 K CA -0.925 55.242 56.287 -0.200 0.000 0.885 55 K CB 2.000 34.456 32.500 -0.072 0.000 1.136 55 K HN 0.327 nan 8.250 nan 0.000 0.448 56 I N 1.020 121.531 120.570 -0.097 0.000 2.151 56 I HA -0.325 3.845 4.170 0.000 0.000 0.243 56 I C 2.396 178.475 176.117 -0.065 0.000 1.080 56 I CA 1.572 62.821 61.300 -0.085 0.000 1.339 56 I CB -0.201 37.764 38.000 -0.059 0.000 1.039 56 I HN 0.747 nan 8.210 nan 0.000 0.409 57 E N 0.924 121.099 120.200 -0.042 0.000 2.130 57 E HA -0.271 4.079 4.350 0.000 0.000 0.196 57 E C 1.676 178.257 176.600 -0.033 0.000 0.998 57 E CA 1.517 57.900 56.400 -0.028 0.000 0.806 57 E CB 0.031 29.725 29.700 -0.010 0.000 0.738 57 E HN 0.467 nan 8.360 nan 0.000 0.459 58 D N 0.245 120.619 120.400 -0.043 0.000 2.149 58 D HA -0.170 4.470 4.640 0.000 0.000 0.198 58 D C 2.039 178.311 176.300 -0.047 0.000 0.990 58 D CA 0.991 54.965 54.000 -0.042 0.000 0.839 58 D CB -0.121 40.644 40.800 -0.059 0.000 0.948 58 D HN 0.351 nan 8.370 nan 0.000 0.460 59 I N 1.013 121.545 120.570 -0.064 0.000 2.286 59 I HA -0.187 3.983 4.170 0.000 0.000 0.245 59 I C 2.278 178.367 176.117 -0.046 0.000 1.104 59 I CA 0.921 62.185 61.300 -0.060 0.000 1.397 59 I CB -0.338 37.612 38.000 -0.083 0.000 1.072 59 I HN -0.064 nan 8.210 nan 0.000 0.417 60 T N 0.794 115.321 114.554 -0.046 0.000 2.833 60 T HA -0.101 4.249 4.350 0.000 0.000 0.269 60 T C 1.558 176.245 174.700 -0.021 0.000 1.054 60 T CA 1.128 63.208 62.100 -0.034 0.000 1.135 60 T CB -0.270 68.579 68.868 -0.031 0.000 0.869 60 T HN 0.282 nan 8.240 nan 0.000 0.466 61 N N 1.551 120.240 118.700 -0.019 0.000 2.463 61 N HA 0.031 4.771 4.740 0.000 0.000 0.181 61 N C 0.797 176.304 175.510 -0.006 0.000 1.078 61 N CA 0.142 53.186 53.050 -0.009 0.000 0.902 61 N CB -0.026 38.458 38.487 -0.006 0.000 0.970 61 N HN 0.513 nan 8.380 nan 0.000 0.451 62 S N 0.229 115.922 115.700 -0.012 0.000 2.616 62 S HA 0.296 4.766 4.470 0.000 0.000 0.277 62 S C -0.136 174.458 174.600 -0.010 0.000 1.234 62 S CA -0.871 57.325 58.200 -0.007 0.000 1.028 62 S CB 1.821 65.015 63.200 -0.011 0.000 0.988 62 S HN 0.022 nan 8.310 nan 0.000 0.522 63 N N 1.447 120.144 118.700 -0.004 0.000 2.699 63 N HA 0.233 4.973 4.740 0.000 0.000 0.232 63 N C 0.392 175.855 175.510 -0.077 0.000 1.027 63 N CA -0.235 52.807 53.050 -0.013 0.000 0.920 63 N CB 0.019 38.515 38.487 0.016 0.000 1.148 63 N HN 0.962 nan 8.380 nan 0.000 0.509 64 K N 1.880 122.189 120.400 -0.152 0.000 9.641 64 K HA -0.296 4.024 4.320 0.000 0.000 0.509 64 K C -0.749 175.491 176.600 -0.601 0.000 0.371 64 K CA 1.599 57.601 56.287 -0.474 0.000 1.955 64 K CB -1.095 30.965 32.500 -0.733 0.000 0.718 64 K HN 0.530 nan 8.250 nan 0.000 1.078 65 Y N 1.768 121.966 120.300 -0.169 0.000 2.320 65 Y HA 0.392 4.942 4.550 0.000 0.000 0.334 65 Y C 0.429 176.278 175.900 -0.085 0.000 1.055 65 Y CA -1.125 56.892 58.100 -0.139 0.000 1.143 65 Y CB 1.260 39.651 38.460 -0.115 0.000 1.193 65 Y HN 0.125 nan 8.280 nan 0.000 0.477 66 L N 3.640 124.902 121.223 0.066 0.000 2.281 66 L HA 0.280 4.620 4.340 0.000 0.000 0.285 66 L C 0.269 177.157 176.870 0.031 0.000 1.074 66 L CA 0.681 55.534 54.840 0.022 0.000 0.817 66 L CB 0.996 43.048 42.059 -0.013 0.000 1.168 66 L HN 0.842 nan 8.230 nan 0.000 0.434 67 T N 4.755 119.322 114.554 0.022 0.000 2.958 67 T HA 0.193 4.543 4.350 0.000 0.000 0.256 67 T C 0.417 175.119 174.700 0.003 0.000 0.983 67 T CA -0.029 62.078 62.100 0.011 0.000 0.924 67 T CB 0.082 68.958 68.868 0.013 0.000 1.136 67 T HN 0.755 nan 8.240 nan 0.000 0.506 68 N N 0.690 119.392 118.700 0.003 0.000 2.823 68 N HA 0.247 4.987 4.740 0.000 0.000 0.251 68 N C -1.805 173.706 175.510 0.002 0.000 1.392 68 N CA -0.294 52.759 53.050 0.004 0.000 0.864 68 N CB 2.063 40.555 38.487 0.008 0.000 1.481 68 N HN 0.171 nan 8.380 nan 0.000 0.508 69 T N -0.745 113.817 114.554 0.013 0.000 2.903 69 T HA 0.413 4.764 4.350 0.000 0.000 0.299 69 T C 0.697 175.421 174.700 0.040 0.000 1.093 69 T CA -0.697 61.416 62.100 0.020 0.000 1.002 69 T CB 2.066 70.951 68.868 0.029 0.000 1.127 69 T HN 0.385 nan 8.240 nan 0.000 0.488 70 K N 0.347 120.774 120.400 0.045 0.000 2.211 70 K HA 0.184 4.504 4.320 0.000 0.000 0.203 70 K C 0.360 177.007 176.600 0.078 0.000 1.050 70 K CA 0.770 57.088 56.287 0.052 0.000 0.945 70 K CB -0.295 32.233 32.500 0.046 0.000 0.732 70 K HN 0.555 nan 8.250 nan 0.000 0.451 71 I N -0.137 120.506 120.570 0.121 0.000 2.892 71 I HA 0.188 4.358 4.170 0.000 0.000 0.306 71 I C -0.641 175.589 176.117 0.187 0.000 1.078 71 I CA -0.771 60.628 61.300 0.164 0.000 1.032 71 I CB 2.217 40.353 38.000 0.227 0.000 1.229 71 I HN -0.296 nan 8.210 nan 0.000 0.435 72 K N 3.680 124.176 120.400 0.160 0.000 2.295 72 K HA 0.718 5.038 4.320 0.000 0.000 0.239 72 K C -1.387 175.247 176.600 0.057 0.000 0.991 72 K CA -0.468 55.889 56.287 0.117 0.000 0.845 72 K CB 1.477 34.019 32.500 0.071 0.000 1.197 72 K HN 0.287 nan 8.250 nan 0.000 0.441 73 I N 1.152 121.703 120.570 -0.032 0.000 2.689 73 I HA 0.285 4.455 4.170 0.000 0.000 0.299 73 I C 0.125 176.157 176.117 -0.141 0.000 1.059 73 I CA -0.535 60.629 61.300 -0.226 0.000 1.055 73 I CB 2.028 39.816 38.000 -0.353 0.000 1.243 73 I HN 0.827 nan 8.210 nan 0.000 0.425 74 T N 0.909 115.361 114.554 -0.170 0.000 2.902 74 T HA 0.296 4.646 4.350 0.000 0.000 0.280 74 T C 1.000 175.653 174.700 -0.078 0.000 0.992 74 T CA -0.454 61.600 62.100 -0.077 0.000 1.015 74 T CB 1.625 70.477 68.868 -0.026 0.000 1.044 74 T HN 0.492 nan 8.240 nan 0.000 0.520 75 E N 0.503 120.682 120.200 -0.035 0.000 2.085 75 E HA -0.162 4.188 4.350 0.000 0.000 0.194 75 E C 2.058 178.635 176.600 -0.039 0.000 0.994 75 E CA 1.247 57.629 56.400 -0.029 0.000 0.801 75 E CB -0.112 29.584 29.700 -0.006 0.000 0.743 75 E HN 0.694 nan 8.360 nan 0.000 0.453 76 E N -0.158 120.043 120.200 0.002 0.000 2.070 76 E HA -0.166 4.184 4.350 0.000 0.000 0.197 76 E C 2.130 178.660 176.600 -0.115 0.000 1.004 76 E CA 1.272 57.708 56.400 0.061 0.000 0.805 76 E CB -0.448 29.379 29.700 0.212 0.000 0.744 76 E HN 0.350 nan 8.360 nan 0.000 0.451 77 G N 1.342 110.015 108.800 -0.212 0.000 2.418 77 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 77 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 77 G C 1.692 176.308 174.900 -0.472 0.000 1.158 77 G CA 0.799 45.517 45.100 -0.636 0.000 0.771 77 G HN 0.228 nan 8.290 nan 0.000 0.545 78 L N 0.956 122.024 121.223 -0.259 0.000 2.017 78 L HA -0.004 4.336 4.340 0.000 0.000 0.208 78 L C 2.161 178.967 176.870 -0.106 0.000 1.073 78 L CA 1.669 56.426 54.840 -0.138 0.000 0.745 78 L CB -0.349 41.675 42.059 -0.059 0.000 0.894 78 L HN 0.086 nan 8.230 nan 0.000 0.432 79 N N 0.049 118.686 118.700 -0.105 0.000 2.550 79 N HA -0.069 4.671 4.740 0.000 0.000 0.186 79 N C 0.342 175.794 175.510 -0.098 0.000 1.110 79 N CA 0.625 53.635 53.050 -0.066 0.000 0.912 79 N CB -0.271 38.197 38.487 -0.032 0.000 0.968 79 N HN 0.502 nan 8.380 nan 0.000 0.448 80 N N 0.332 118.902 118.700 -0.217 0.000 2.401 80 N HA 0.068 4.808 4.740 0.000 0.000 0.264 80 N C -0.579 174.777 175.510 -0.257 0.000 1.238 80 N CA 0.045 52.950 53.050 -0.242 0.000 0.889 80 N CB 0.832 39.103 38.487 -0.360 0.000 1.196 80 N HN 0.112 nan 8.380 nan 0.000 0.511 81 S N -1.205 114.399 115.700 -0.160 0.000 2.611 81 S HA 0.314 4.784 4.470 0.000 0.000 0.268 81 S C 0.169 174.772 174.600 0.006 0.000 1.156 81 S CA -0.726 57.423 58.200 -0.086 0.000 0.817 81 S CB 1.087 64.209 63.200 -0.129 0.000 1.122 81 S HN -0.139 nan 8.310 nan 0.000 0.466 82 N N 0.973 119.709 118.700 0.059 0.000 2.573 82 N HA 0.142 4.882 4.740 0.000 0.000 0.187 82 N C 0.867 176.494 175.510 0.195 0.000 1.107 82 N CA 0.921 54.038 53.050 0.112 0.000 0.918 82 N CB -0.795 37.763 38.487 0.119 0.000 0.966 82 N HN 0.879 nan 8.380 nan 0.000 0.448 83 A N 0.798 123.719 122.820 0.169 0.000 2.531 83 A HA 0.234 4.554 4.320 0.000 0.000 0.236 83 A C -0.104 177.632 177.584 0.254 0.000 1.062 83 A CA 0.088 52.245 52.037 0.199 0.000 0.760 83 A CB -0.214 18.907 19.000 0.201 0.000 0.995 83 A HN 0.468 nan 8.150 nan 0.000 0.501 84 W N 1.615 122.935 121.300 0.034 0.000 3.217 84 W HA 0.602 5.262 4.660 0.000 0.000 0.323 84 W C -1.490 175.041 176.519 0.020 0.000 1.216 84 W CA -1.252 56.102 57.345 0.015 0.000 1.194 84 W CB 0.525 29.989 29.460 0.006 0.000 1.397 84 W HN 0.559 nan 8.180 nan 0.000 0.537 85 I N 4.600 125.175 120.570 0.008 0.000 2.578 85 I HA 0.057 4.228 4.170 0.000 0.000 0.286 85 I C 0.139 176.128 176.117 -0.213 0.000 1.126 85 I CA -0.234 60.999 61.300 -0.111 0.000 1.380 85 I CB 0.105 38.127 38.000 0.037 0.000 1.408 85 I HN 0.230 nan 8.210 nan 0.000 0.532 86 V N 9.673 129.339 119.914 -0.414 0.000 2.406 86 V HA 0.219 4.339 4.120 0.000 0.000 0.272 86 V C -1.706 174.347 176.094 -0.069 0.000 1.043 86 V CA -1.630 60.502 62.300 -0.281 0.000 0.915 86 V CB 0.839 32.403 31.823 -0.431 0.000 0.988 86 V HN 0.599 nan 8.190 nan 0.000 0.466 87 P HA 0.104 nan 4.420 nan 0.000 0.270 87 P C -0.454 176.856 177.300 0.018 0.000 1.223 87 P CA -0.442 62.682 63.100 0.040 0.000 0.785 87 P CB 0.549 32.292 31.700 0.073 0.000 0.923 88 K N 1.406 121.814 120.400 0.014 0.000 2.319 88 K HA 0.089 4.409 4.320 0.000 0.000 0.265 88 K C 0.138 176.754 176.600 0.026 0.000 1.000 88 K CA -0.388 55.906 56.287 0.011 0.000 0.943 88 K CB -0.173 32.329 32.500 0.003 0.000 0.950 88 K HN 0.321 nan 8.250 nan 0.000 0.485 89 N N -0.617 118.103 118.700 0.033 0.000 2.882 89 N HA -0.143 4.597 4.740 0.000 0.000 0.249 89 N C -1.172 174.375 175.510 0.061 0.000 1.079 89 N CA 1.132 54.214 53.050 0.052 0.000 0.800 89 N CB -1.638 36.877 38.487 0.047 0.000 1.124 89 N HN 0.674 nan 8.380 nan 0.000 0.557 90 S N -0.660 115.071 115.700 0.051 0.000 2.745 90 S HA 0.737 5.207 4.470 0.000 0.000 0.292 90 S C 0.482 175.119 174.600 0.061 0.000 1.127 90 S CA -0.678 57.559 58.200 0.062 0.000 1.007 90 S CB 2.403 65.637 63.200 0.056 0.000 1.165 90 S HN 0.010 nan 8.310 nan 0.000 0.544 91 V N 1.689 121.649 119.914 0.077 0.000 2.448 91 V HA 0.424 4.544 4.120 0.000 0.000 0.295 91 V C -0.752 175.397 176.094 0.091 0.000 1.025 91 V CA -0.577 61.781 62.300 0.096 0.000 0.859 91 V CB 1.062 32.963 31.823 0.129 0.000 0.988 91 V HN 0.588 nan 8.190 nan 0.000 0.431 92 L N 5.003 126.270 121.223 0.073 0.000 2.289 92 L HA 0.578 4.919 4.340 0.000 0.000 0.285 92 L C -0.862 176.081 176.870 0.123 0.000 1.049 92 L CA -0.234 54.635 54.840 0.048 0.000 0.804 92 L CB 1.295 43.335 42.059 -0.032 0.000 1.195 92 L HN 0.591 nan 8.230 nan 0.000 0.428 93 F N 2.795 122.727 119.950 -0.030 0.000 2.507 93 F HA 0.659 5.186 4.527 0.000 0.000 0.328 93 F C 0.004 175.770 175.800 -0.057 0.000 1.136 93 F CA -0.676 57.312 58.000 -0.021 0.000 0.930 93 F CB 1.379 40.387 39.000 0.013 0.000 1.166 93 F HN 0.469 nan 8.300 nan 0.000 0.436 94 A N 7.834 130.316 122.820 -0.562 0.000 2.302 94 A HA 0.477 4.797 4.320 0.000 0.000 0.295 94 A C 0.215 177.505 177.584 -0.491 0.000 1.235 94 A CA -0.427 51.358 52.037 -0.419 0.000 0.876 94 A CB 0.398 19.207 19.000 -0.319 0.000 1.133 94 A HN 1.034 nan 8.150 nan 0.000 0.533 95 M N 1.953 121.395 119.600 -0.265 0.000 2.329 95 M HA 0.151 4.631 4.480 0.000 0.000 0.244 95 M C 0.136 176.428 176.300 -0.013 0.000 1.156 95 M CA 0.685 55.916 55.300 -0.115 0.000 1.192 95 M CB -0.468 32.050 32.600 -0.136 0.000 1.241 95 M HN 0.705 nan 8.290 nan 0.000 0.465 96 Y N 1.229 121.527 120.300 -0.004 0.000 2.245 96 Y HA 0.306 4.856 4.550 0.000 0.000 0.355 96 Y C 1.690 177.573 175.900 -0.029 0.000 1.278 96 Y CA -0.012 58.085 58.100 -0.006 0.000 1.593 96 Y CB -1.284 37.178 38.460 0.004 0.000 1.393 96 Y HN 0.601 nan 8.280 nan 0.000 0.662 97 G N -0.166 108.733 108.800 0.165 0.000 2.685 97 G HA2 -0.363 3.598 3.960 0.000 0.000 0.329 97 G HA3 -0.363 3.598 3.960 0.000 0.000 0.329 97 G C 0.254 175.167 174.900 0.021 0.000 1.271 97 G CA 0.486 45.626 45.100 0.066 0.000 1.003 97 G HN 0.843 nan 8.290 nan 0.000 0.549 98 S N 0.772 116.462 115.700 -0.017 0.000 2.465 98 S HA 0.460 4.931 4.470 0.000 0.000 0.280 98 S C 0.572 175.114 174.600 -0.098 0.000 1.232 98 S CA -0.330 57.840 58.200 -0.049 0.000 1.066 98 S CB -0.633 62.531 63.200 -0.061 0.000 0.929 98 S HN 0.530 nan 8.310 nan 0.000 0.494 99 I N 4.339 124.861 120.570 -0.080 0.000 2.396 99 I HA 0.498 4.668 4.170 0.000 0.000 0.292 99 I C 1.436 177.447 176.117 -0.176 0.000 0.999 99 I CA -0.103 61.124 61.300 -0.122 0.000 1.310 99 I CB 1.200 39.202 38.000 0.003 0.000 1.404 99 I HN 0.869 nan 8.210 nan 0.000 0.496 100 G N 3.373 111.903 108.800 -0.450 0.000 2.213 100 G HA2 -0.190 3.770 3.960 0.000 0.000 0.236 100 G HA3 -0.190 3.770 3.960 0.000 0.000 0.236 100 G C 0.165 174.836 174.900 -0.382 0.000 0.991 100 G CA -0.574 44.313 45.100 -0.355 0.000 0.629 100 G HN 0.569 nan 8.290 nan 0.000 0.517 101 E N 2.243 122.219 120.200 -0.373 0.000 2.415 101 E HA 0.405 4.756 4.350 0.000 0.000 0.260 101 E C 0.787 177.242 176.600 -0.242 0.000 1.016 101 E CA 1.144 57.401 56.400 -0.239 0.000 0.924 101 E CB 0.876 30.466 29.700 -0.183 0.000 0.961 101 E HN 0.706 nan 8.360 nan 0.000 0.459 102 T N -0.634 113.857 114.554 -0.105 0.000 2.916 102 T HA 0.869 5.219 4.350 0.000 0.000 0.292 102 T C -0.558 174.202 174.700 0.101 0.000 1.064 102 T CA -0.931 61.176 62.100 0.012 0.000 1.011 102 T CB 2.192 71.105 68.868 0.074 0.000 1.152 102 T HN 0.418 nan 8.240 nan 0.000 0.510 103 A N 1.172 124.056 122.820 0.106 0.000 2.604 103 A HA 0.701 5.021 4.320 0.000 0.000 0.295 103 A C -1.282 176.296 177.584 -0.010 0.000 1.067 103 A CA -0.982 51.072 52.037 0.028 0.000 0.683 103 A CB 1.125 20.109 19.000 -0.027 0.000 1.281 103 A HN 0.922 nan 8.150 nan 0.000 0.407 104 I N 3.153 123.641 120.570 -0.137 0.000 2.304 104 I HA 0.198 4.368 4.170 0.000 0.000 0.291 104 I C -0.106 176.035 176.117 0.041 0.000 1.018 104 I CA -0.728 60.543 61.300 -0.048 0.000 1.260 104 I CB 1.210 39.151 38.000 -0.099 0.000 1.390 104 I HN 0.734 nan 8.210 nan 0.000 0.475 105 N N 7.709 126.427 118.700 0.029 0.000 2.420 105 N HA 0.062 4.802 4.740 0.000 0.000 0.262 105 N C 0.259 175.790 175.510 0.035 0.000 1.144 105 N CA -0.382 52.679 53.050 0.019 0.000 0.952 105 N CB 1.476 39.949 38.487 -0.023 0.000 1.081 105 N HN 0.462 nan 8.380 nan 0.000 0.480 106 K N 1.558 121.979 120.400 0.036 0.000 2.366 106 K HA 0.126 4.446 4.320 0.000 0.000 0.198 106 K C 0.859 177.450 176.600 -0.015 0.000 1.044 106 K CA 0.453 56.737 56.287 -0.004 0.000 0.973 106 K CB -0.063 32.408 32.500 -0.047 0.000 0.767 106 K HN 0.765 nan 8.250 nan 0.000 0.475 107 I N -2.303 118.260 120.570 -0.011 0.000 2.846 107 I HA 0.344 4.514 4.170 0.000 0.000 0.307 107 I C -0.442 175.662 176.117 -0.021 0.000 1.053 107 I CA -1.126 60.164 61.300 -0.015 0.000 1.050 107 I CB 1.860 39.852 38.000 -0.014 0.000 1.239 107 I HN -0.221 nan 8.210 nan 0.000 0.439 108 E N 2.289 122.477 120.200 -0.020 0.000 2.384 108 E HA 0.379 4.729 4.350 0.000 0.000 0.266 108 E C -0.539 176.033 176.600 -0.047 0.000 1.012 108 E CA -0.136 56.245 56.400 -0.032 0.000 0.901 108 E CB 1.525 31.215 29.700 -0.017 0.000 0.967 108 E HN 0.545 nan 8.360 nan 0.000 0.435 109 V N -1.282 118.579 119.914 -0.087 0.000 3.181 109 V HA 0.906 5.026 4.120 0.000 0.000 0.307 109 V C -1.417 174.571 176.094 -0.177 0.000 1.310 109 V CA -0.964 61.275 62.300 -0.101 0.000 1.067 109 V CB 1.819 33.576 31.823 -0.111 0.000 1.081 109 V HN 0.660 nan 8.190 nan 0.000 0.453 110 A N 0.959 123.694 122.820 -0.141 0.000 2.393 110 A HA 0.965 5.285 4.320 0.000 0.000 0.306 110 A C -0.125 177.311 177.584 -0.248 0.000 1.050 110 A CA 0.014 51.945 52.037 -0.176 0.000 0.724 110 A CB 1.618 20.634 19.000 0.025 0.000 1.248 110 A HN 2.028 nan 8.150 nan 0.000 0.424 111 T N -0.528 113.811 114.554 -0.359 0.000 2.919 111 T HA 0.585 4.935 4.350 0.000 0.000 0.282 111 T C 0.157 174.584 174.700 -0.455 0.000 1.020 111 T CA -0.464 61.334 62.100 -0.502 0.000 0.994 111 T CB 0.905 69.552 68.868 -0.369 0.000 1.180 111 T HN 0.899 nan 8.240 nan 0.000 0.566 112 N N -0.102 118.312 118.700 -0.477 0.000 2.491 112 N HA 0.150 4.891 4.740 0.000 0.000 0.279 112 N C 1.237 176.727 175.510 -0.035 0.000 1.236 112 N CA -0.889 52.080 53.050 -0.134 0.000 0.982 112 N CB 0.917 39.356 38.487 -0.079 0.000 1.194 112 N HN 0.780 nan 8.380 nan 0.000 0.582 113 Q N -0.709 119.137 119.800 0.077 0.000 2.364 113 Q HA -0.132 4.208 4.340 0.000 0.000 0.209 113 Q C 1.399 177.342 176.000 -0.095 0.000 0.977 113 Q CA 1.703 57.556 55.803 0.082 0.000 0.885 113 Q CB -0.388 28.473 28.738 0.204 0.000 0.941 113 Q HN 0.729 nan 8.270 nan 0.000 0.464 114 A N 0.671 123.405 122.820 -0.143 0.000 2.208 114 A HA 0.275 4.595 4.320 0.000 0.000 0.209 114 A C 1.016 178.361 177.584 -0.398 0.000 1.161 114 A CA -0.042 51.703 52.037 -0.487 0.000 0.782 114 A CB 0.077 19.032 19.000 -0.076 0.000 0.816 114 A HN 0.321 nan 8.150 nan 0.000 0.477 115 I N 0.273 120.701 120.570 -0.236 0.000 2.474 115 I HA 0.336 4.506 4.170 0.000 0.000 0.294 115 I C -1.011 175.056 176.117 -0.084 0.000 1.005 115 I CA -0.982 60.216 61.300 -0.169 0.000 1.113 115 I CB 1.932 39.824 38.000 -0.181 0.000 1.289 115 I HN -0.060 nan 8.210 nan 0.000 0.436 116 L N 4.444 125.676 121.223 0.015 0.000 2.307 116 L HA 0.558 4.898 4.340 0.000 0.000 0.282 116 L C 0.429 177.352 176.870 0.088 0.000 1.051 116 L CA -0.095 54.802 54.840 0.096 0.000 0.804 116 L CB 1.355 43.509 42.059 0.159 0.000 1.197 116 L HN 0.642 nan 8.230 nan 0.000 0.431 117 G N 5.437 114.317 108.800 0.133 0.000 2.329 117 G HA2 0.588 4.548 3.960 0.000 0.000 0.309 117 G HA3 0.588 4.548 3.960 0.000 0.000 0.309 117 G C -0.582 174.477 174.900 0.266 0.000 1.110 117 G CA -0.280 44.864 45.100 0.073 0.000 0.923 117 G HN 0.502 nan 8.290 nan 0.000 0.430 118 I N 3.022 123.690 120.570 0.162 0.000 2.382 118 I HA 0.348 4.518 4.170 0.000 0.000 0.286 118 I C -0.448 175.747 176.117 0.130 0.000 1.002 118 I CA -0.577 60.808 61.300 0.141 0.000 1.135 118 I CB 1.965 40.022 38.000 0.095 0.000 1.288 118 I HN 0.244 nan 8.210 nan 0.000 0.448 119 I N 8.713 129.363 120.570 0.134 0.000 2.359 119 I HA 0.321 4.491 4.170 0.000 0.000 0.284 119 I C -2.171 173.994 176.117 0.080 0.000 1.018 119 I CA -1.930 59.437 61.300 0.112 0.000 1.173 119 I CB 1.498 39.576 38.000 0.130 0.000 1.326 119 I HN 0.273 nan 8.210 nan 0.000 0.462 120 P HA 0.126 nan 4.420 nan 0.000 0.274 120 P C -0.930 176.401 177.300 0.050 0.000 1.237 120 P CA -0.514 62.625 63.100 0.065 0.000 0.793 120 P CB 0.834 32.584 31.700 0.083 0.000 0.977 121 K N 1.653 122.075 120.400 0.037 0.000 2.368 121 K HA 0.123 4.444 4.320 0.000 0.000 0.282 121 K C 0.147 176.761 176.600 0.024 0.000 1.035 121 K CA -0.256 56.045 56.287 0.025 0.000 0.973 121 K CB 0.066 32.574 32.500 0.014 0.000 0.957 121 K HN 0.422 nan 8.250 nan 0.000 0.474 122 D N 3.239 123.652 120.400 0.022 0.000 2.472 122 D HA -0.062 4.578 4.640 0.000 0.000 0.237 122 D C 0.487 176.792 176.300 0.008 0.000 1.141 122 D CA 0.330 54.342 54.000 0.019 0.000 0.875 122 D CB 0.375 41.185 40.800 0.018 0.000 1.192 122 D HN 0.550 nan 8.370 nan 0.000 0.450 123 N N 0.440 119.143 118.700 0.004 0.000 2.900 123 N HA -0.180 4.560 4.740 0.000 0.000 0.240 123 N C 0.589 176.087 175.510 -0.020 0.000 0.953 123 N CA 0.730 53.775 53.050 -0.008 0.000 0.950 123 N CB -0.741 37.742 38.487 -0.007 0.000 1.102 123 N HN 0.445 nan 8.380 nan 0.000 0.593 124 I N -1.087 119.475 120.570 -0.014 0.000 3.366 124 I HA 0.247 4.417 4.170 0.000 0.000 0.267 124 I C 0.585 176.683 176.117 -0.031 0.000 1.149 124 I CA 0.416 61.701 61.300 -0.025 0.000 1.436 124 I CB -0.137 37.858 38.000 -0.008 0.000 1.379 124 I HN 0.102 nan 8.210 nan 0.000 0.460 125 L N 1.124 122.350 121.223 0.006 0.000 2.436 125 L HA 0.490 4.830 4.340 0.000 0.000 0.268 125 L C -0.746 176.173 176.870 0.080 0.000 0.974 125 L CA -0.234 54.632 54.840 0.043 0.000 0.826 125 L CB 1.884 43.994 42.059 0.085 0.000 1.291 125 L HN -0.058 nan 8.230 nan 0.000 0.406 126 E N 2.636 122.906 120.200 0.117 0.000 2.229 126 E HA 0.275 4.626 4.350 0.000 0.000 0.283 126 E C 0.673 177.398 176.600 0.209 0.000 1.030 126 E CA -0.059 56.431 56.400 0.150 0.000 0.836 126 E CB 1.821 31.614 29.700 0.156 0.000 1.068 126 E HN 0.760 nan 8.360 nan 0.000 0.401 127 S N 2.928 118.723 115.700 0.157 0.000 2.372 127 S HA -0.200 4.270 4.470 0.000 0.000 0.227 127 S C 1.460 176.169 174.600 0.182 0.000 1.044 127 S CA 1.194 59.485 58.200 0.151 0.000 1.050 127 S CB 0.092 63.361 63.200 0.116 0.000 0.901 127 S HN 0.467 nan 8.310 nan 0.000 0.447 128 E N 0.198 120.520 120.200 0.203 0.000 2.058 128 E HA -0.140 4.210 4.350 0.000 0.000 0.194 128 E C 1.787 178.605 176.600 0.364 0.000 0.997 128 E CA 0.926 57.474 56.400 0.247 0.000 0.801 128 E CB -0.389 29.480 29.700 0.282 0.000 0.746 128 E HN 0.595 nan 8.360 nan 0.000 0.450 129 F N 1.466 121.544 119.950 0.214 0.000 2.134 129 F HA -0.191 4.336 4.527 0.000 0.000 0.299 129 F C 2.236 178.139 175.800 0.173 0.000 1.097 129 F CA 0.977 59.098 58.000 0.202 0.000 1.264 129 F CB -0.293 38.765 39.000 0.096 0.000 1.001 129 F HN 0.018 nan 8.300 nan 0.000 0.479 130 L N -0.025 121.260 121.223 0.103 0.000 1.994 130 L HA -0.200 4.140 4.340 0.000 0.000 0.208 130 L C 2.285 179.121 176.870 -0.058 0.000 1.071 130 L CA 2.198 57.039 54.840 0.002 0.000 0.745 130 L CB -1.695 40.434 42.059 0.116 0.000 0.892 130 L HN 0.370 nan 8.230 nan 0.000 0.431 131 Y N -0.538 119.693 120.300 -0.114 0.000 2.102 131 Y HA -0.386 4.164 4.550 0.000 0.000 0.280 131 Y C 2.274 177.993 175.900 -0.301 0.000 1.178 131 Y CA 2.414 60.380 58.100 -0.223 0.000 1.146 131 Y CB -0.827 37.416 38.460 -0.362 0.000 0.968 131 Y HN 0.347 nan 8.280 nan 0.000 0.504 132 Y N -1.243 118.945 120.300 -0.186 0.000 2.373 132 Y HA -0.154 4.396 4.550 0.000 0.000 0.293 132 Y C 2.306 177.990 175.900 -0.360 0.000 1.129 132 Y CA 0.934 58.858 58.100 -0.293 0.000 1.226 132 Y CB -0.249 38.142 38.460 -0.115 0.000 1.000 132 Y HN 0.183 nan 8.280 nan 0.000 0.549 133 I N -0.324 120.064 120.570 -0.303 0.000 2.353 133 I HA -0.256 3.914 4.170 0.000 0.000 0.248 133 I C 1.931 177.918 176.117 -0.217 0.000 1.119 133 I CA 1.340 62.456 61.300 -0.307 0.000 1.417 133 I CB -0.283 37.479 38.000 -0.397 0.000 1.078 133 I HN 0.151 nan 8.210 nan 0.000 0.421 134 L N -0.367 120.743 121.223 -0.188 0.000 2.141 134 L HA -0.145 4.195 4.340 0.000 0.000 0.209 134 L C 2.603 179.370 176.870 -0.172 0.000 1.094 134 L CA 1.071 55.868 54.840 -0.072 0.000 0.763 134 L CB -0.862 41.219 42.059 0.037 0.000 0.908 134 L HN 0.235 nan 8.230 nan 0.000 0.437 135 A N 0.426 123.054 122.820 -0.320 0.000 1.902 135 A HA -0.251 4.069 4.320 0.000 0.000 0.217 135 A C 2.395 179.859 177.584 -0.200 0.000 1.181 135 A CA 1.910 53.763 52.037 -0.306 0.000 0.623 135 A CB -0.396 18.368 19.000 -0.395 0.000 0.818 135 A HN 0.329 nan 8.150 nan 0.000 0.443 136 K N -0.451 119.837 120.400 -0.187 0.000 2.147 136 K HA -0.125 4.195 4.320 0.000 0.000 0.205 136 K C 0.693 177.148 176.600 -0.242 0.000 1.049 136 K CA 1.542 57.727 56.287 -0.171 0.000 0.936 136 K CB -0.092 32.320 32.500 -0.148 0.000 0.722 136 K HN 0.404 nan 8.250 nan 0.000 0.446 137 N N 0.810 119.288 118.700 -0.370 0.000 2.280 137 N HA -0.042 4.698 4.740 0.000 0.000 0.192 137 N C 0.814 175.911 175.510 -0.688 0.000 1.109 137 N CA 0.209 52.865 53.050 -0.656 0.000 0.855 137 N CB 0.447 38.235 38.487 -1.166 0.000 0.974 137 N HN 0.250 nan 8.380 nan 0.000 0.482 138 K N 1.485 121.692 120.400 -0.321 0.000 2.015 138 K HA -0.172 4.148 4.320 0.000 0.000 0.216 138 K C 1.144 177.692 176.600 -0.087 0.000 1.052 138 K CA 1.452 57.662 56.287 -0.128 0.000 0.937 138 K CB 0.080 32.523 32.500 -0.095 0.000 0.719 138 K HN 0.059 nan 8.250 nan 0.000 0.446 139 N N -0.089 118.559 118.700 -0.087 0.000 2.104 139 N HA -0.200 4.540 4.740 0.000 0.000 0.190 139 N C 1.732 177.242 175.510 -0.000 0.000 1.024 139 N CA 1.268 54.299 53.050 -0.032 0.000 0.853 139 N CB -0.600 37.872 38.487 -0.024 0.000 1.008 139 N HN 0.307 nan 8.380 nan 0.000 0.424 140 Y N 1.109 121.297 120.300 -0.185 0.000 2.097 140 Y HA -0.232 4.318 4.550 0.000 0.000 0.282 140 Y C 2.110 178.019 175.900 0.016 0.000 1.152 140 Y CA 1.613 59.631 58.100 -0.137 0.000 1.136 140 Y CB -0.834 37.470 38.460 -0.259 0.000 0.975 140 Y HN 0.137 nan 8.280 nan 0.000 0.498 141 Y N -1.683 118.656 120.300 0.067 0.000 2.256 141 Y HA -0.290 4.260 4.550 0.000 0.000 0.288 141 Y C 2.964 178.867 175.900 0.005 0.000 1.155 141 Y CA 0.677 58.801 58.100 0.040 0.000 1.203 141 Y CB -0.464 38.096 38.460 0.168 0.000 0.980 141 Y HN 0.126 nan 8.280 nan 0.000 0.530 142 S N 0.096 115.878 115.700 0.137 0.000 2.368 142 S HA -0.152 4.318 4.470 0.000 0.000 0.224 142 S C 1.908 176.513 174.600 0.010 0.000 1.029 142 S CA 1.161 59.398 58.200 0.062 0.000 0.988 142 S CB -0.103 63.112 63.200 0.025 0.000 0.838 142 S HN 0.366 nan 8.310 nan 0.000 0.462 143 K N 0.759 121.133 120.400 -0.043 0.000 2.057 143 K HA 0.042 4.362 4.320 0.000 0.000 0.206 143 K C 1.901 178.443 176.600 -0.098 0.000 1.050 143 K CA 1.100 57.341 56.287 -0.078 0.000 0.935 143 K CB -0.296 32.136 32.500 -0.114 0.000 0.715 143 K HN 0.373 nan 8.250 nan 0.000 0.439 144 L N -0.212 120.921 121.223 -0.149 0.000 2.353 144 L HA -0.092 4.248 4.340 0.000 0.000 0.220 144 L C 2.230 179.093 176.870 -0.012 0.000 1.133 144 L CA 1.092 55.866 54.840 -0.110 0.000 0.798 144 L CB -0.573 41.418 42.059 -0.112 0.000 0.922 144 L HN 0.333 nan 8.230 nan 0.000 0.445 145 G N -0.624 108.187 108.800 0.018 0.000 2.545 145 G HA2 -0.130 3.830 3.960 0.000 0.000 0.212 145 G HA3 -0.130 3.830 3.960 0.000 0.000 0.212 145 G C 1.575 176.489 174.900 0.024 0.000 1.144 145 G CA -0.021 45.106 45.100 0.045 0.000 0.813 145 G HN 0.200 nan 8.290 nan 0.000 0.531 146 M N 0.714 120.317 119.600 0.006 0.000 2.446 146 M HA 0.040 4.520 4.480 0.000 0.000 0.263 146 M C 1.350 177.648 176.300 -0.003 0.000 1.066 146 M CA 0.983 56.283 55.300 0.000 0.000 1.087 146 M CB -0.060 32.534 32.600 -0.009 0.000 1.406 146 M HN 0.464 nan 8.290 nan 0.000 0.459 147 Q N -1.049 118.748 119.800 -0.005 0.000 3.156 147 Q HA 0.361 4.701 4.340 0.000 0.000 0.301 147 Q C -0.812 175.190 176.000 0.002 0.000 1.026 147 Q CA -0.363 55.438 55.803 -0.005 0.000 0.827 147 Q CB 0.798 29.529 28.738 -0.012 0.000 1.490 147 Q HN 0.166 nan 8.270 nan 0.000 0.492 148 T N 1.268 115.823 114.554 0.002 0.000 2.553 148 T HA -0.143 4.207 4.350 0.000 0.000 0.502 148 T C 0.158 174.862 174.700 0.008 0.000 0.809 148 T CA 0.950 63.054 62.100 0.006 0.000 2.657 148 T CB -2.165 66.709 68.868 0.011 0.000 1.692 148 T HN 0.965 nan 8.240 nan 0.000 0.515 149 T N 0.590 115.147 114.554 0.004 0.000 8.709 149 T HA -0.347 4.003 4.350 0.000 0.000 0.337 149 T C 0.857 175.556 174.700 -0.002 0.000 1.937 149 T CA 1.568 63.669 62.100 0.001 0.000 2.878 149 T CB -1.121 67.748 68.868 0.002 0.000 2.537 149 T HN 1.131 nan 8.240 nan 0.000 1.198 150 Q N -1.230 118.571 119.800 0.002 0.000 2.481 150 Q HA -0.226 4.114 4.340 0.000 0.000 0.258 150 Q C 1.054 177.052 176.000 -0.004 0.000 0.961 150 Q CA 1.834 57.637 55.803 0.000 0.000 1.121 150 Q CB -1.437 27.298 28.738 -0.006 0.000 1.503 150 Q HN 0.774 nan 8.270 nan 0.000 0.544 151 K N 0.392 120.794 120.400 0.002 0.000 2.305 151 K HA 0.034 4.354 4.320 0.000 0.000 0.199 151 K C 0.545 177.164 176.600 0.033 0.000 1.047 151 K CA 0.485 56.768 56.287 -0.007 0.000 0.976 151 K CB 0.172 32.672 32.500 0.001 0.000 0.765 151 K HN 0.335 nan 8.250 nan 0.000 0.474 152 N N -0.084 118.655 118.700 0.065 0.000 6.901 152 N HA -0.171 4.569 4.740 0.000 0.000 0.422 152 N C -0.390 175.213 175.510 0.155 0.000 0.947 152 N CA 0.418 53.540 53.050 0.120 0.000 1.386 152 N CB -0.747 37.845 38.487 0.176 0.000 0.815 152 N HN -0.071 nan 8.380 nan 0.000 0.301 153 L N 1.266 122.600 121.223 0.185 0.000 2.476 153 L HA 0.325 4.665 4.340 0.000 0.000 0.255 153 L C 1.066 178.053 176.870 0.195 0.000 1.218 153 L CA -0.268 54.677 54.840 0.174 0.000 0.819 153 L CB 0.146 42.338 42.059 0.222 0.000 1.119 153 L HN 0.766 nan 8.230 nan 0.000 0.485 154 N N -0.368 118.405 118.700 0.121 0.000 2.825 154 N HA 0.243 4.983 4.740 0.000 0.000 0.253 154 N C 0.078 175.593 175.510 0.008 0.000 1.426 154 N CA -0.109 53.001 53.050 0.100 0.000 0.851 154 N CB 1.594 40.154 38.487 0.122 0.000 1.470 154 N HN 0.518 nan 8.380 nan 0.000 0.517 155 A N 0.897 123.716 122.820 -0.001 0.000 1.881 155 A HA -0.322 3.998 4.320 0.000 0.000 0.219 155 A C 1.991 179.509 177.584 -0.110 0.000 1.215 155 A CA 2.472 54.478 52.037 -0.051 0.000 0.648 155 A CB -1.035 17.951 19.000 -0.022 0.000 0.832 155 A HN 0.732 nan 8.150 nan 0.000 0.455 156 Q N -0.333 119.420 119.800 -0.077 0.000 2.077 156 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 156 Q C 1.986 177.895 176.000 -0.152 0.000 0.989 156 Q CA 1.856 57.600 55.803 -0.099 0.000 0.853 156 Q CB -0.516 28.188 28.738 -0.056 0.000 0.907 156 Q HN 0.788 nan 8.270 nan 0.000 0.418 157 I N -0.826 119.667 120.570 -0.130 0.000 2.226 157 I HA -0.245 3.925 4.170 0.000 0.000 0.245 157 I C 1.991 177.863 176.117 -0.408 0.000 1.100 157 I CA 0.764 61.967 61.300 -0.161 0.000 1.374 157 I CB -0.347 37.622 38.000 -0.052 0.000 1.057 157 I HN 0.023 nan 8.210 nan 0.000 0.413 158 V N 1.118 120.746 119.914 -0.477 0.000 2.287 158 V HA -0.282 3.838 4.120 0.000 0.000 0.248 158 V C 2.130 177.417 176.094 -1.344 0.000 1.053 158 V CA 1.803 63.505 62.300 -0.998 0.000 1.027 158 V CB -0.741 30.752 31.823 -0.549 0.000 0.646 158 V HN 0.416 nan 8.190 nan 0.000 0.447 159 K N 0.803 120.806 120.400 -0.661 0.000 2.574 159 K HA -0.053 4.267 4.320 0.000 0.000 0.193 159 K C 1.949 178.293 176.600 -0.426 0.000 1.035 159 K CA 1.235 57.243 56.287 -0.466 0.000 0.982 159 K CB -0.156 32.190 32.500 -0.256 0.000 0.795 159 K HN 0.660 nan 8.250 nan 0.000 0.491 160 S N 0.173 115.551 115.700 -0.537 0.000 2.505 160 S HA 0.052 4.522 4.470 0.000 0.000 0.216 160 S C 0.550 175.046 174.600 -0.173 0.000 1.018 160 S CA -0.775 57.254 58.200 -0.285 0.000 0.911 160 S CB -0.222 62.873 63.200 -0.174 0.000 0.818 160 S HN 0.198 nan 8.310 nan 0.000 0.497 161 F N 2.601 122.516 119.950 -0.057 0.000 2.410 161 F HA 0.716 5.243 4.527 0.000 0.000 0.334 161 F C 0.186 175.999 175.800 0.020 0.000 1.134 161 F CA -1.835 56.166 58.000 0.001 0.000 1.227 161 F CB 0.281 39.289 39.000 0.013 0.000 1.194 161 F HN -0.239 nan 8.300 nan 0.000 0.571 162 K N 3.503 124.104 120.400 0.334 0.000 2.143 162 K HA 0.633 4.953 4.320 0.000 0.000 0.272 162 K C -0.392 176.324 176.600 0.193 0.000 1.001 162 K CA -0.402 56.012 56.287 0.212 0.000 0.915 162 K CB 1.930 34.515 32.500 0.142 0.000 1.047 162 K HN 0.929 nan 8.250 nan 0.000 0.458 163 I N -1.523 119.145 120.570 0.164 0.000 2.865 163 I HA 0.494 4.664 4.170 0.000 0.000 0.302 163 I C -2.717 173.490 176.117 0.150 0.000 1.140 163 I CA -2.727 58.657 61.300 0.139 0.000 1.021 163 I CB 2.774 40.861 38.000 0.146 0.000 1.233 163 I HN 0.260 nan 8.210 nan 0.000 0.427 164 P HA 0.183 nan 4.420 nan 0.000 0.282 164 P C -0.986 176.357 177.300 0.072 0.000 1.262 164 P CA -0.141 63.078 63.100 0.198 0.000 0.773 164 P CB 1.587 33.501 31.700 0.357 0.000 0.879 165 L N 7.232 128.394 121.223 -0.101 0.000 2.313 165 L HA 0.482 4.822 4.340 0.000 0.000 0.273 165 L C -2.459 174.051 176.870 -0.601 0.000 1.028 165 L CA -2.471 52.221 54.840 -0.247 0.000 0.871 165 L CB 1.124 43.122 42.059 -0.101 0.000 1.242 165 L HN 0.206 nan 8.230 nan 0.000 0.434 166 P HA 0.433 nan 4.420 nan 0.000 0.280 166 P C -2.816 174.033 177.300 -0.752 0.000 1.272 166 P CA -2.129 60.056 63.100 -1.526 0.000 0.819 166 P CB 0.051 30.383 31.700 -2.280 0.000 1.122 167 P HA 0.063 nan 4.420 nan 0.000 0.266 167 P C 1.625 178.763 177.300 -0.271 0.000 1.195 167 P CA 0.121 63.079 63.100 -0.236 0.000 0.768 167 P CB 0.220 31.867 31.700 -0.088 0.000 0.838 168 L N 1.958 123.063 121.223 -0.197 0.000 2.030 168 L HA -0.307 4.033 4.340 0.000 0.000 0.222 168 L C 2.135 178.923 176.870 -0.136 0.000 1.082 168 L CA 1.939 56.679 54.840 -0.167 0.000 0.785 168 L CB -0.457 41.547 42.059 -0.091 0.000 0.895 168 L HN 0.515 nan 8.230 nan 0.000 0.439 169 E N -0.027 120.123 120.200 -0.085 0.000 2.085 169 E HA -0.245 4.105 4.350 0.000 0.000 0.194 169 E C 1.999 178.576 176.600 -0.039 0.000 0.994 169 E CA 1.374 57.750 56.400 -0.040 0.000 0.801 169 E CB -0.096 29.599 29.700 -0.009 0.000 0.743 169 E HN 0.596 nan 8.360 nan 0.000 0.453 170 E N 0.137 120.292 120.200 -0.074 0.000 2.152 170 E HA -0.152 4.198 4.350 0.000 0.000 0.192 170 E C 2.191 178.714 176.600 -0.129 0.000 0.983 170 E CA 0.463 56.839 56.400 -0.041 0.000 0.818 170 E CB -0.014 29.686 29.700 -0.001 0.000 0.758 170 E HN 0.306 nan 8.360 nan 0.000 0.467 171 Q N 0.894 120.500 119.800 -0.323 0.000 2.020 171 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 171 Q C 2.039 178.020 176.000 -0.032 0.000 0.982 171 Q CA 1.433 56.961 55.803 -0.458 0.000 0.838 171 Q CB 0.026 28.394 28.738 -0.617 0.000 0.899 171 Q HN 0.114 nan 8.270 nan 0.000 0.423 172 K N 0.035 120.427 120.400 -0.013 0.000 2.032 172 K HA -0.186 4.134 4.320 0.000 0.000 0.209 172 K C 2.221 178.875 176.600 0.090 0.000 1.048 172 K CA 1.230 57.556 56.287 0.065 0.000 0.927 172 K CB -0.015 32.508 32.500 0.039 0.000 0.712 172 K HN 0.120 nan 8.250 nan 0.000 0.441 173 Q N 0.635 120.478 119.800 0.072 0.000 2.084 173 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 173 Q C 2.220 178.288 176.000 0.113 0.000 0.978 173 Q CA 1.342 57.201 55.803 0.092 0.000 0.844 173 Q CB -0.248 28.550 28.738 0.100 0.000 0.898 173 Q HN 0.399 nan 8.270 nan 0.000 0.426 174 I N 0.619 121.271 120.570 0.137 0.000 2.179 174 I HA -0.284 3.887 4.170 0.000 0.000 0.242 174 I C 2.332 178.508 176.117 0.098 0.000 1.088 174 I CA 1.179 62.572 61.300 0.154 0.000 1.357 174 I CB -0.444 37.717 38.000 0.268 0.000 1.051 174 I HN 0.078 nan 8.210 nan 0.000 0.409 175 A N 0.431 123.360 122.820 0.183 0.000 1.940 175 A HA -0.279 4.042 4.320 0.000 0.000 0.219 175 A C 2.386 180.027 177.584 0.095 0.000 1.176 175 A CA 1.965 54.109 52.037 0.178 0.000 0.631 175 A CB -0.566 18.638 19.000 0.340 0.000 0.814 175 A HN 0.361 nan 8.150 nan 0.000 0.446 176 K N -0.340 120.120 120.400 0.099 0.000 2.026 176 K HA -0.098 4.222 4.320 0.000 0.000 0.208 176 K C 1.860 178.480 176.600 0.032 0.000 1.048 176 K CA 1.621 57.955 56.287 0.078 0.000 0.929 176 K CB -0.315 32.228 32.500 0.072 0.000 0.713 176 K HN 0.519 nan 8.250 nan 0.000 0.439 177 I N 1.212 121.790 120.570 0.014 0.000 2.179 177 I HA -0.309 3.861 4.170 0.000 0.000 0.242 177 I C 2.121 178.192 176.117 -0.076 0.000 1.088 177 I CA 1.209 62.501 61.300 -0.012 0.000 1.357 177 I CB -0.187 37.825 38.000 0.019 0.000 1.051 177 I HN 0.189 nan 8.210 nan 0.000 0.409 178 L N -0.361 120.748 121.223 -0.190 0.000 2.217 178 L HA -0.128 4.212 4.340 0.000 0.000 0.211 178 L C 2.453 179.191 176.870 -0.220 0.000 1.107 178 L CA 1.032 55.648 54.840 -0.372 0.000 0.783 178 L CB -0.768 40.715 42.059 -0.960 0.000 0.919 178 L HN 0.206 nan 8.230 nan 0.000 0.442 179 T N -0.728 113.791 114.554 -0.058 0.000 2.904 179 T HA -0.149 4.201 4.350 0.000 0.000 0.267 179 T C 1.982 176.742 174.700 0.100 0.000 1.059 179 T CA 1.019 63.208 62.100 0.149 0.000 1.137 179 T CB 0.061 69.056 68.868 0.213 0.000 0.879 179 T HN 0.211 nan 8.240 nan 0.000 0.467 180 K N 0.631 121.057 120.400 0.044 0.000 2.116 180 K HA 0.118 4.438 4.320 0.000 0.000 0.203 180 K C 2.133 178.751 176.600 0.029 0.000 1.052 180 K CA 0.704 57.013 56.287 0.036 0.000 0.952 180 K CB -0.131 32.377 32.500 0.013 0.000 0.729 180 K HN 0.304 nan 8.250 nan 0.000 0.446 181 I N 1.393 121.969 120.570 0.010 0.000 2.361 181 I HA -0.260 3.910 4.170 0.000 0.000 0.251 181 I C 1.667 177.809 176.117 0.041 0.000 1.133 181 I CA 1.076 62.382 61.300 0.011 0.000 1.413 181 I CB -0.173 37.818 38.000 -0.015 0.000 1.073 181 I HN 0.135 nan 8.210 nan 0.000 0.424 182 D N 0.722 121.167 120.400 0.075 0.000 2.178 182 D HA -0.146 4.494 4.640 0.000 0.000 0.202 182 D C 2.113 178.465 176.300 0.087 0.000 0.974 182 D CA 1.065 55.131 54.000 0.109 0.000 0.841 182 D CB 0.006 40.919 40.800 0.188 0.000 0.953 182 D HN 0.399 nan 8.370 nan 0.000 0.478 183 E N -0.164 120.086 120.200 0.082 0.000 2.107 183 E HA -0.047 4.303 4.350 0.000 0.000 0.191 183 E C 2.156 178.785 176.600 0.048 0.000 0.982 183 E CA 0.844 57.285 56.400 0.069 0.000 0.809 183 E CB -0.153 29.586 29.700 0.065 0.000 0.756 183 E HN 0.227 nan 8.360 nan 0.000 0.459 184 G N 1.426 110.249 108.800 0.040 0.000 2.442 184 G HA2 -0.241 3.720 3.960 0.000 0.000 0.219 184 G HA3 -0.241 3.720 3.960 0.000 0.000 0.219 184 G C 1.590 176.508 174.900 0.030 0.000 1.141 184 G CA 0.542 45.659 45.100 0.029 0.000 0.763 184 G HN 0.127 nan 8.290 nan 0.000 0.554 185 I N 0.336 120.927 120.570 0.036 0.000 2.439 185 I HA -0.074 4.097 4.170 0.000 0.000 0.251 185 I C 2.625 178.763 176.117 0.035 0.000 1.139 185 I CA 1.259 62.579 61.300 0.034 0.000 1.438 185 I CB -0.033 37.991 38.000 0.040 0.000 1.085 185 I HN 0.188 nan 8.210 nan 0.000 0.427 186 E N 1.770 121.995 120.200 0.040 0.000 2.107 186 E HA -0.155 4.195 4.350 0.000 0.000 0.191 186 E C 2.039 178.658 176.600 0.031 0.000 0.982 186 E CA 1.398 57.821 56.400 0.038 0.000 0.809 186 E CB -0.243 29.486 29.700 0.047 0.000 0.756 186 E HN 0.433 nan 8.360 nan 0.000 0.459 187 I N 0.258 120.846 120.570 0.030 0.000 2.179 187 I HA -0.264 3.906 4.170 0.000 0.000 0.242 187 I C 2.335 178.465 176.117 0.021 0.000 1.088 187 I CA 1.115 62.430 61.300 0.024 0.000 1.357 187 I CB -0.266 37.747 38.000 0.022 0.000 1.051 187 I HN 0.162 nan 8.210 nan 0.000 0.409 188 I N 0.534 121.117 120.570 0.022 0.000 2.127 188 I HA -0.319 3.851 4.170 0.000 0.000 0.241 188 I C 2.632 178.761 176.117 0.020 0.000 1.075 188 I CA 1.572 62.884 61.300 0.020 0.000 1.334 188 I CB -0.396 37.616 38.000 0.020 0.000 1.040 188 I HN 0.251 nan 8.210 nan 0.000 0.405 189 E N 1.724 121.937 120.200 0.022 0.000 2.097 189 E HA -0.269 4.081 4.350 0.000 0.000 0.196 189 E C 2.031 178.642 176.600 0.019 0.000 1.000 189 E CA 1.780 58.193 56.400 0.021 0.000 0.804 189 E CB -0.122 29.591 29.700 0.023 0.000 0.740 189 E HN 0.295 nan 8.360 nan 0.000 0.454 190 K N -0.246 120.165 120.400 0.019 0.000 2.147 190 K HA -0.091 4.229 4.320 0.000 0.000 0.205 190 K C 2.373 178.982 176.600 0.015 0.000 1.049 190 K CA 1.112 57.409 56.287 0.017 0.000 0.936 190 K CB -0.239 32.270 32.500 0.016 0.000 0.722 190 K HN 0.093 nan 8.250 nan 0.000 0.446 191 S N 1.205 116.914 115.700 0.016 0.000 2.355 191 S HA -0.082 4.388 4.470 0.000 0.000 0.222 191 S C 1.944 176.552 174.600 0.015 0.000 1.031 191 S CA 0.770 58.978 58.200 0.014 0.000 0.993 191 S CB -0.146 63.063 63.200 0.015 0.000 0.859 191 S HN 0.182 nan 8.310 nan 0.000 0.453 192 I N 2.238 122.818 120.570 0.017 0.000 2.163 192 I HA -0.228 3.942 4.170 0.000 0.000 0.243 192 I C 2.201 178.328 176.117 0.016 0.000 1.085 192 I CA 1.316 62.627 61.300 0.018 0.000 1.347 192 I CB -0.649 37.363 38.000 0.020 0.000 1.044 192 I HN 0.346 nan 8.210 nan 0.000 0.408 193 N N 1.260 119.969 118.700 0.016 0.000 2.149 193 N HA -0.177 4.563 4.740 0.000 0.000 0.188 193 N C 1.745 177.262 175.510 0.012 0.000 1.019 193 N CA 1.332 54.391 53.050 0.014 0.000 0.857 193 N CB -0.296 38.199 38.487 0.013 0.000 0.997 193 N HN 0.439 nan 8.380 nan 0.000 0.426 194 K N 0.198 120.604 120.400 0.011 0.000 2.057 194 K HA -0.005 4.315 4.320 0.000 0.000 0.206 194 K C 1.835 178.439 176.600 0.008 0.000 1.050 194 K CA 0.551 56.843 56.287 0.008 0.000 0.935 194 K CB -0.113 32.391 32.500 0.007 0.000 0.715 194 K HN -0.033 nan 8.250 nan 0.000 0.439 195 L N 1.601 122.830 121.223 0.010 0.000 2.083 195 L HA -0.174 4.166 4.340 0.000 0.000 0.209 195 L C 2.145 179.021 176.870 0.010 0.000 1.083 195 L CA 1.724 56.570 54.840 0.009 0.000 0.752 195 L CB -0.561 41.505 42.059 0.012 0.000 0.899 195 L HN 0.132 nan 8.230 nan 0.000 0.433 196 E N -0.772 119.436 120.200 0.013 0.000 2.077 196 E HA -0.183 4.167 4.350 0.000 0.000 0.193 196 E C 2.410 179.018 176.600 0.014 0.000 0.989 196 E CA 1.087 57.497 56.400 0.016 0.000 0.800 196 E CB 0.016 29.727 29.700 0.019 0.000 0.746 196 E HN 0.281 nan 8.360 nan 0.000 0.452 197 R N -0.296 120.210 120.500 0.010 0.000 2.092 197 R HA -0.052 4.288 4.340 0.000 0.000 0.231 197 R C 2.361 178.663 176.300 0.004 0.000 1.119 197 R CA 1.286 57.390 56.100 0.007 0.000 0.970 197 R CB -0.279 30.023 30.300 0.003 0.000 0.864 197 R HN 0.255 nan 8.270 nan 0.000 0.440 198 I N 0.950 121.521 120.570 0.002 0.000 2.286 198 I HA -0.302 3.868 4.170 0.000 0.000 0.248 198 I C 2.598 178.713 176.117 -0.004 0.000 1.115 198 I CA 1.253 62.552 61.300 -0.001 0.000 1.392 198 I CB -0.225 37.774 38.000 -0.001 0.000 1.065 198 I HN 0.148 nan 8.210 nan 0.000 0.418 199 K N 1.673 122.072 120.400 -0.002 0.000 2.002 199 K HA -0.272 4.048 4.320 0.000 0.000 0.209 199 K C 2.257 178.854 176.600 -0.006 0.000 1.048 199 K CA 1.788 58.069 56.287 -0.009 0.000 0.930 199 K CB -0.129 32.369 32.500 -0.002 0.000 0.714 199 K HN 0.094 nan 8.250 nan 0.000 0.438 200 K N -0.158 120.250 120.400 0.014 0.000 2.044 200 K HA -0.165 4.155 4.320 0.000 0.000 0.210 200 K C 2.078 178.702 176.600 0.040 0.000 1.049 200 K CA 1.969 58.278 56.287 0.037 0.000 0.927 200 K CB -0.561 31.965 32.500 0.043 0.000 0.713 200 K HN 0.358 nan 8.250 nan 0.000 0.443 201 G N 1.657 110.467 108.800 0.017 0.000 2.459 201 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 201 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 201 G C 1.493 176.407 174.900 0.023 0.000 1.183 201 G CA 1.310 46.416 45.100 0.011 0.000 0.776 201 G HN 0.421 nan 8.290 nan 0.000 0.552 202 L N -0.832 120.390 121.223 -0.001 0.000 2.201 202 L HA 0.242 4.582 4.340 0.000 0.000 0.212 202 L C 2.599 179.441 176.870 -0.046 0.000 1.105 202 L CA 2.146 56.978 54.840 -0.013 0.000 0.775 202 L CB -0.569 41.477 42.059 -0.022 0.000 0.913 202 L HN 0.269 nan 8.230 nan 0.000 0.440 203 M N -0.424 119.133 119.600 -0.073 0.000 2.132 203 M HA -0.191 4.289 4.480 0.000 0.000 0.263 203 M C 2.424 178.527 176.300 -0.329 0.000 1.065 203 M CA 1.914 57.108 55.300 -0.176 0.000 1.122 203 M CB -0.402 32.104 32.600 -0.157 0.000 1.365 203 M HN 0.550 nan 8.290 nan 0.000 0.411 204 H N 0.279 119.148 119.070 -0.336 0.000 2.353 204 H HA -0.108 4.448 4.556 0.000 0.000 0.300 204 H C 1.684 176.869 175.328 -0.238 0.000 1.090 204 H CA 2.373 58.179 56.048 -0.403 0.000 1.327 204 H CB 0.085 29.838 29.762 -0.014 0.000 1.383 204 H HN 0.426 nan 8.280 nan 0.000 0.508 205 K N -0.420 119.995 120.400 0.025 0.000 2.103 205 K HA -0.063 4.258 4.320 0.000 0.000 0.204 205 K C 1.995 178.583 176.600 -0.020 0.000 1.052 205 K CA 0.952 57.257 56.287 0.031 0.000 0.945 205 K CB 0.082 32.621 32.500 0.065 0.000 0.722 205 K HN 0.150 nan 8.250 nan 0.000 0.443 206 L N 0.946 122.147 121.223 -0.035 0.000 2.056 206 L HA -0.093 4.247 4.340 0.000 0.000 0.207 206 L C 1.949 178.898 176.870 0.132 0.000 1.078 206 L CA 1.572 56.437 54.840 0.042 0.000 0.749 206 L CB -0.484 41.580 42.059 0.009 0.000 0.901 206 L HN 0.147 nan 8.230 nan 0.000 0.433 207 L N -1.246 119.958 121.223 -0.033 0.000 2.478 207 L HA -0.081 4.259 4.340 0.000 0.000 0.223 207 L C 1.921 178.970 176.870 0.298 0.000 1.140 207 L CA 1.280 56.177 54.840 0.096 0.000 0.842 207 L CB -0.674 41.184 42.059 -0.334 0.000 0.953 207 L HN 0.472 nan 8.230 nan 0.000 0.452 208 T N -5.986 108.623 114.554 0.091 0.000 2.955 208 T HA 0.105 4.455 4.350 0.000 0.000 0.251 208 T C 1.479 176.186 174.700 0.012 0.000 1.002 208 T CA -0.160 62.014 62.100 0.124 0.000 0.970 208 T CB 0.374 69.219 68.868 -0.037 0.000 1.091 208 T HN -0.119 nan 8.240 nan 0.000 0.495 209 K N 0.839 121.226 120.400 -0.022 0.000 2.438 209 K HA 0.583 4.903 4.320 0.000 0.000 0.206 209 K C 1.113 177.684 176.600 -0.048 0.000 1.081 209 K CA 0.472 56.749 56.287 -0.017 0.000 1.053 209 K CB 0.862 33.383 32.500 0.035 0.000 0.908 209 K HN 0.575 nan 8.250 nan 0.000 0.556 210 G N 0.990 109.774 108.800 -0.026 0.000 2.601 210 G HA2 -0.285 3.675 3.960 0.000 0.000 0.252 210 G HA3 -0.285 3.675 3.960 0.000 0.000 0.252 210 G C -0.507 174.515 174.900 0.205 0.000 1.294 210 G CA -0.167 45.061 45.100 0.213 0.000 0.912 210 G HN 0.124 nan 8.290 nan 0.000 0.574 211 I N 0.762 121.418 120.570 0.144 0.000 2.498 211 I HA 0.545 4.715 4.170 0.000 0.000 0.290 211 I C 1.121 177.139 176.117 -0.164 0.000 1.032 211 I CA 0.129 61.436 61.300 0.011 0.000 1.073 211 I CB 1.666 39.671 38.000 0.008 0.000 1.251 211 I HN 2.072 nan 8.210 nan 0.000 0.426 212 G N 3.825 112.576 108.800 -0.081 0.000 2.341 212 G HA2 -0.221 3.739 3.960 0.000 0.000 0.292 212 G HA3 -0.221 3.739 3.960 0.000 0.000 0.292 212 G C 0.100 174.889 174.900 -0.185 0.000 1.021 212 G CA 0.045 45.081 45.100 -0.108 0.000 0.905 212 G HN 0.696 nan 8.290 nan 0.000 0.508 213 H N -0.455 118.587 119.070 -0.046 0.000 2.483 213 H HA 0.526 5.082 4.556 0.000 0.000 0.338 213 H C 1.352 176.599 175.328 -0.134 0.000 1.152 213 H CA 0.189 56.107 56.048 -0.217 0.000 1.264 213 H CB 1.928 31.363 29.762 -0.544 0.000 1.510 213 H HN 0.357 nan 8.280 nan 0.000 0.530 214 S N 1.513 117.163 115.700 -0.084 0.000 2.619 214 S HA 0.212 4.682 4.470 0.000 0.000 0.238 214 S C 0.594 175.153 174.600 -0.068 0.000 1.068 214 S CA -0.418 57.801 58.200 0.032 0.000 0.926 214 S CB 0.940 64.155 63.200 0.025 0.000 0.864 214 S HN 0.410 nan 8.310 nan 0.000 0.493 215 R N 0.496 120.792 120.500 -0.341 0.000 2.346 215 R HA 0.706 5.046 4.340 0.000 0.000 0.311 215 R C -1.525 174.385 176.300 -0.651 0.000 0.983 215 R CA -0.298 55.628 56.100 -0.290 0.000 0.880 215 R CB 0.923 31.114 30.300 -0.181 0.000 1.100 215 R HN 0.240 nan 8.270 nan 0.000 0.453 216 F N 1.097 120.990 119.950 -0.094 0.000 2.691 216 F HA 0.562 5.089 4.527 0.000 0.000 0.334 216 F C -0.073 175.676 175.800 -0.085 0.000 1.107 216 F CA -0.804 57.121 58.000 -0.126 0.000 0.991 216 F CB 1.681 40.613 39.000 -0.114 0.000 1.400 216 F HN 0.325 nan 8.300 nan 0.000 0.503 217 K N 0.143 120.625 120.400 0.137 0.000 2.597 217 K HA 0.440 4.760 4.320 0.000 0.000 0.282 217 K C -1.990 174.646 176.600 0.059 0.000 0.975 217 K CA -1.222 55.102 56.287 0.063 0.000 0.867 217 K CB 1.852 34.364 32.500 0.019 0.000 1.465 217 K HN 0.221 nan 8.250 nan 0.000 0.417 218 K N 1.400 121.821 120.400 0.036 0.000 2.174 218 K HA 0.379 4.699 4.320 0.000 0.000 0.275 218 K C -0.318 176.296 176.600 0.024 0.000 1.015 218 K CA -0.234 56.069 56.287 0.028 0.000 0.933 218 K CB 1.482 33.992 32.500 0.017 0.000 1.025 218 K HN 0.907 nan 8.250 nan 0.000 0.463 219 S N -0.227 115.490 115.700 0.028 0.000 2.656 219 S HA 0.243 4.713 4.470 0.000 0.000 0.273 219 S C 0.595 175.208 174.600 0.021 0.000 1.168 219 S CA -0.785 57.428 58.200 0.022 0.000 0.817 219 S CB 1.277 64.499 63.200 0.037 0.000 1.146 219 S HN 0.554 nan 8.310 nan 0.000 0.475 220 E N 0.202 120.406 120.200 0.008 0.000 2.333 220 E HA -0.107 4.243 4.350 0.000 0.000 0.200 220 E C 1.099 177.707 176.600 0.013 0.000 1.010 220 E CA 1.678 58.079 56.400 0.002 0.000 0.841 220 E CB -0.492 29.197 29.700 -0.018 0.000 0.757 220 E HN 0.680 nan 8.360 nan 0.000 0.508 221 I N -3.927 116.666 120.570 0.038 0.000 3.877 221 I HA 0.433 4.603 4.170 0.000 0.000 0.332 221 I C 0.556 176.736 176.117 0.105 0.000 1.525 221 I CA -0.215 61.129 61.300 0.074 0.000 1.146 221 I CB 0.522 38.589 38.000 0.112 0.000 1.137 221 I HN -0.024 nan 8.210 nan 0.000 0.424 222 G N 1.795 110.639 108.800 0.074 0.000 2.566 222 G HA2 -0.193 3.767 3.960 0.000 0.000 0.599 222 G HA3 -0.193 3.767 3.960 0.000 0.000 0.599 222 G C -0.867 174.070 174.900 0.062 0.000 1.292 222 G CA -0.557 44.584 45.100 0.069 0.000 0.922 222 G HN 0.494 nan 8.290 nan 0.000 0.514 223 E N -0.302 119.920 120.200 0.037 0.000 2.104 223 E HA 0.449 4.799 4.350 0.000 0.000 0.278 223 E C -0.174 176.459 176.600 0.055 0.000 1.127 223 E CA -0.323 56.091 56.400 0.022 0.000 0.897 223 E CB 0.208 29.875 29.700 -0.055 0.000 1.043 223 E HN 0.409 nan 8.360 nan 0.000 0.410 224 I N 5.974 126.606 120.570 0.102 0.000 2.863 224 I HA 0.327 4.498 4.170 0.000 0.000 0.311 224 I C -2.337 173.787 176.117 0.011 0.000 1.026 224 I CA -2.707 58.632 61.300 0.064 0.000 1.077 224 I CB 1.950 40.022 38.000 0.121 0.000 1.262 224 I HN 0.437 nan 8.210 nan 0.000 0.461 225 P HA 0.058 nan 4.420 nan 0.000 0.268 225 P C 0.246 177.247 177.300 -0.498 0.000 1.204 225 P CA 0.075 62.618 63.100 -0.928 0.000 0.768 225 P CB 0.514 31.104 31.700 -1.849 0.000 0.842 226 E N 2.134 122.080 120.200 -0.424 0.000 2.130 226 E HA -0.272 4.078 4.350 0.000 0.000 0.196 226 E C 0.604 177.136 176.600 -0.113 0.000 0.998 226 E CA 1.434 57.717 56.400 -0.194 0.000 0.806 226 E CB -0.069 29.531 29.700 -0.167 0.000 0.738 226 E HN 0.405 nan 8.360 nan 0.000 0.459 227 D N -0.588 119.722 120.400 -0.150 0.000 2.350 227 D HA -0.089 4.552 4.640 0.000 0.000 0.216 227 D C -0.289 176.146 176.300 0.224 0.000 0.968 227 D CA 0.452 54.469 54.000 0.028 0.000 0.894 227 D CB -0.106 40.734 40.800 0.066 0.000 0.909 227 D HN 0.187 nan 8.370 nan 0.000 0.520 228 W N 1.642 122.861 121.300 -0.135 0.000 2.313 228 W HA 0.327 4.987 4.660 0.000 0.000 0.328 228 W C 0.881 177.378 176.519 -0.036 0.000 1.197 228 W CA -0.645 56.659 57.345 -0.068 0.000 1.235 228 W CB 0.596 30.013 29.460 -0.071 0.000 1.158 228 W HN -0.297 nan 8.180 nan 0.000 0.578 229 E N 0.945 121.251 120.200 0.177 0.000 2.221 229 E HA 0.460 4.810 4.350 0.000 0.000 0.268 229 E C -1.108 175.511 176.600 0.032 0.000 0.933 229 E CA -1.017 55.416 56.400 0.054 0.000 0.809 229 E CB 2.519 32.256 29.700 0.062 0.000 1.190 229 E HN 0.031 nan 8.360 nan 0.000 0.406 230 V N 3.434 123.257 119.914 -0.150 0.000 2.398 230 V HA 0.443 4.563 4.120 0.000 0.000 0.286 230 V C -0.511 175.400 176.094 -0.305 0.000 1.026 230 V CA -0.357 61.879 62.300 -0.107 0.000 0.868 230 V CB 0.225 32.004 31.823 -0.074 0.000 0.982 230 V HN 0.491 nan 8.190 nan 0.000 0.443 231 F N 1.565 121.500 119.950 -0.026 0.000 2.664 231 F HA 0.565 5.093 4.527 0.000 0.000 0.329 231 F C 0.492 176.274 175.800 -0.030 0.000 1.090 231 F CA -0.901 57.080 58.000 -0.032 0.000 0.978 231 F CB 1.720 40.690 39.000 -0.050 0.000 1.378 231 F HN 0.360 nan 8.300 nan 0.000 0.495 232 E N 0.632 120.967 120.200 0.225 0.000 2.227 232 E HA 0.345 4.695 4.350 0.000 0.000 0.268 232 E C 0.754 177.446 176.600 0.153 0.000 0.990 232 E CA -0.499 55.983 56.400 0.136 0.000 0.856 232 E CB 2.006 31.772 29.700 0.110 0.000 1.159 232 E HN 0.539 nan 8.360 nan 0.000 0.401 233 I N 1.922 122.590 120.570 0.162 0.000 2.208 233 I HA -0.337 3.833 4.170 0.000 0.000 0.245 233 I C 2.431 178.657 176.117 0.181 0.000 1.097 233 I CA 1.520 62.938 61.300 0.196 0.000 1.363 233 I CB -0.254 37.851 38.000 0.175 0.000 1.051 233 I HN 0.536 nan 8.210 nan 0.000 0.413 234 K N 0.141 120.619 120.400 0.131 0.000 2.280 234 K HA -0.190 4.130 4.320 0.000 0.000 0.202 234 K C 1.124 177.761 176.600 0.063 0.000 1.047 234 K CA 1.571 57.920 56.287 0.102 0.000 0.942 234 K CB -0.292 32.260 32.500 0.086 0.000 0.739 234 K HN 0.271 nan 8.250 nan 0.000 0.457 235 D N 1.170 121.605 120.400 0.057 0.000 2.183 235 D HA -0.067 4.573 4.640 0.000 0.000 0.203 235 D C 1.856 178.052 176.300 -0.174 0.000 0.969 235 D CA 0.914 54.913 54.000 -0.002 0.000 0.842 235 D CB 0.130 41.004 40.800 0.123 0.000 0.957 235 D HN 0.285 nan 8.370 nan 0.000 0.484 236 I N -1.143 119.292 120.570 -0.225 0.000 3.172 236 I HA 0.111 4.281 4.170 0.000 0.000 0.278 236 I C 0.638 176.431 176.117 -0.539 0.000 1.174 236 I CA 0.392 61.390 61.300 -0.503 0.000 1.445 236 I CB -0.619 36.934 38.000 -0.745 0.000 1.175 236 I HN -0.201 nan 8.210 nan 0.000 0.447 237 F N 0.484 120.332 119.950 -0.170 0.000 2.639 237 F HA 0.569 5.096 4.527 0.000 0.000 0.339 237 F C 0.247 176.032 175.800 -0.024 0.000 1.071 237 F CA -0.992 56.936 58.000 -0.119 0.000 0.994 237 F CB 1.040 39.972 39.000 -0.112 0.000 1.341 237 F HN -0.278 nan 8.300 nan 0.000 0.498 238 E N 0.442 120.814 120.200 0.286 0.000 2.176 238 E HA 0.531 4.881 4.350 0.000 0.000 0.267 238 E C -1.574 175.150 176.600 0.207 0.000 0.893 238 E CA -0.491 56.047 56.400 0.230 0.000 0.761 238 E CB 1.633 31.515 29.700 0.303 0.000 1.133 238 E HN 0.337 nan 8.360 nan 0.000 0.409 239 V N 5.908 125.904 119.914 0.137 0.000 2.385 239 V HA 0.304 4.424 4.120 0.000 0.000 0.269 239 V C 0.080 176.246 176.094 0.120 0.000 1.043 239 V CA -0.590 61.767 62.300 0.096 0.000 0.906 239 V CB 0.862 32.720 31.823 0.058 0.000 0.995 239 V HN 0.519 nan 8.190 nan 0.000 0.467 240 K N 3.179 123.675 120.400 0.160 0.000 2.123 240 K HA 0.619 4.939 4.320 0.000 0.000 0.259 240 K C 0.267 177.079 176.600 0.353 0.000 0.960 240 K CA -0.344 56.085 56.287 0.237 0.000 0.872 240 K CB 2.216 34.906 32.500 0.317 0.000 1.079 240 K HN 0.834 nan 8.250 nan 0.000 0.440 241 T N -2.021 112.695 114.554 0.270 0.000 2.938 241 T HA 0.815 5.165 4.350 0.000 0.000 0.285 241 T C 0.341 175.071 174.700 0.051 0.000 1.028 241 T CA -0.877 61.395 62.100 0.286 0.000 1.005 241 T CB 1.999 70.941 68.868 0.123 0.000 1.157 241 T HN 0.540 nan 8.240 nan 0.000 0.550 242 G N -0.537 108.277 108.800 0.024 0.000 2.766 242 G HA2 0.744 4.704 3.960 0.000 0.000 0.288 242 G HA3 0.744 4.704 3.960 0.000 0.000 0.288 242 G C -0.747 174.142 174.900 -0.018 0.000 1.408 242 G CA -0.359 44.592 45.100 -0.249 0.000 0.852 242 G HN 1.220 nan 8.290 nan 0.000 0.487 243 T N -3.716 110.853 114.554 0.025 0.000 2.681 243 T HA 0.687 5.037 4.350 0.000 0.000 0.296 243 T C -0.873 174.012 174.700 0.308 0.000 1.157 243 T CA -0.628 61.547 62.100 0.126 0.000 1.025 243 T CB 1.727 70.628 68.868 0.055 0.000 1.441 243 T HN 0.506 nan 8.240 nan 0.000 0.504 244 T N 3.422 118.161 114.554 0.308 0.000 2.963 244 T HA 0.495 4.845 4.350 0.000 0.000 0.343 244 T C -2.577 172.233 174.700 0.183 0.000 1.146 244 T CA -0.915 61.449 62.100 0.441 0.000 1.016 244 T CB 0.613 69.789 68.868 0.513 0.000 1.046 244 T HN 0.609 nan 8.240 nan 0.000 0.496 245 P HA 0.024 nan 4.420 nan 0.000 0.261 245 P C 0.282 177.752 177.300 0.284 0.000 1.183 245 P CA -0.027 63.007 63.100 -0.111 0.000 0.761 245 P CB 0.515 31.842 31.700 -0.622 0.000 0.785 246 S N 2.592 118.497 115.700 0.342 0.000 2.931 246 S HA -0.064 4.407 4.470 0.000 0.000 0.342 246 S C 1.741 176.610 174.600 0.448 0.000 1.220 246 S CA 0.527 58.926 58.200 0.332 0.000 1.045 246 S CB -0.321 63.029 63.200 0.249 0.000 0.758 246 S HN 0.637 nan 8.310 nan 0.000 0.508 247 T N 3.939 118.670 114.554 0.296 0.000 2.867 247 T HA -0.080 4.270 4.350 0.000 0.000 0.268 247 T C 1.712 176.441 174.700 0.048 0.000 1.057 247 T CA 0.682 62.848 62.100 0.110 0.000 1.136 247 T CB -0.107 68.673 68.868 -0.148 0.000 0.874 247 T HN 0.564 nan 8.240 nan 0.000 0.466 248 K N 2.083 122.512 120.400 0.047 0.000 1.969 248 K HA 0.008 4.328 4.320 0.000 0.000 0.216 248 K C 1.078 177.661 176.600 -0.029 0.000 1.048 248 K CA 1.104 57.388 56.287 -0.005 0.000 0.948 248 K CB -0.553 31.945 32.500 -0.003 0.000 0.726 248 K HN 0.415 nan 8.250 nan 0.000 0.442 249 K N 2.658 123.010 120.400 -0.081 0.000 2.046 249 K HA 0.023 4.343 4.320 0.000 0.000 0.248 249 K C 0.778 177.236 176.600 -0.237 0.000 1.123 249 K CA -0.140 55.983 56.287 -0.273 0.000 1.145 249 K CB -0.120 32.025 32.500 -0.592 0.000 1.028 249 K HN 0.096 nan 8.250 nan 0.000 0.354 250 S N 2.113 117.769 115.700 -0.073 0.000 2.537 250 S HA -0.131 4.339 4.470 0.000 0.000 0.240 250 S C 1.342 175.952 174.600 0.017 0.000 0.981 250 S CA 0.944 59.189 58.200 0.074 0.000 0.948 250 S CB -0.212 63.004 63.200 0.027 0.000 0.759 250 S HN 0.690 nan 8.310 nan 0.000 0.531 251 E N 0.051 120.143 120.200 -0.181 0.000 2.533 251 E HA -0.109 4.242 4.350 0.000 0.000 0.201 251 E C 0.713 177.295 176.600 -0.032 0.000 1.097 251 E CA 0.753 57.070 56.400 -0.140 0.000 0.887 251 E CB -0.322 29.262 29.700 -0.192 0.000 0.855 251 E HN 0.731 nan 8.360 nan 0.000 0.540 252 Y N -1.390 118.840 120.300 -0.116 0.000 2.535 252 Y HA 0.120 4.670 4.550 0.000 0.000 0.266 252 Y C 0.488 176.046 175.900 -0.569 0.000 1.088 252 Y CA -0.801 57.049 58.100 -0.417 0.000 1.285 252 Y CB 0.434 38.505 38.460 -0.648 0.000 1.166 252 Y HN 0.121 nan 8.280 nan 0.000 0.525 253 W N 1.326 122.641 121.300 0.025 0.000 2.817 253 W HA 0.273 4.933 4.660 0.000 0.000 0.433 253 W C -0.310 176.193 176.519 -0.027 0.000 0.838 253 W CA -0.616 56.708 57.345 -0.035 0.000 2.356 253 W CB -0.026 29.395 29.460 -0.067 0.000 1.216 253 W HN -0.188 nan 8.180 nan 0.000 0.793 254 E N 2.221 122.489 120.200 0.113 0.000 1.856 254 E HA -0.011 4.339 4.350 0.000 0.000 0.263 254 E C 0.029 176.659 176.600 0.051 0.000 1.137 254 E CA -0.130 56.312 56.400 0.071 0.000 1.007 254 E CB -0.499 29.222 29.700 0.035 0.000 1.117 254 E HN 0.416 nan 8.360 nan 0.000 0.438 255 N N 1.627 120.367 118.700 0.066 0.000 2.469 255 N HA -0.138 4.602 4.740 0.000 0.000 0.283 255 N C 0.207 175.743 175.510 0.044 0.000 1.326 255 N CA 0.062 53.142 53.050 0.050 0.000 0.646 255 N CB -0.206 38.300 38.487 0.031 0.000 0.894 255 N HN 0.583 nan 8.380 nan 0.000 0.533 256 G N 2.484 111.323 108.800 0.065 0.000 2.257 256 G HA2 0.002 3.963 3.960 0.000 0.000 0.235 256 G HA3 0.002 3.963 3.960 0.000 0.000 0.235 256 G C 0.539 175.458 174.900 0.031 0.000 1.225 256 G CA 0.529 45.660 45.100 0.052 0.000 0.878 256 G HN 0.788 nan 8.290 nan 0.000 0.505 257 E N 1.011 121.217 120.200 0.010 0.000 2.489 257 E HA 0.159 4.509 4.350 0.000 0.000 0.208 257 E C 0.455 177.063 176.600 0.013 0.000 0.814 257 E CA -0.158 56.247 56.400 0.008 0.000 1.348 257 E CB 0.664 30.359 29.700 -0.009 0.000 1.334 257 E HN 0.493 nan 8.360 nan 0.000 0.672 258 I N 2.080 122.652 120.570 0.004 0.000 2.493 258 I HA 0.247 4.417 4.170 0.000 0.000 0.298 258 I C -0.525 175.636 176.117 0.073 0.000 0.998 258 I CA -1.020 60.293 61.300 0.021 0.000 1.137 258 I CB 1.562 39.554 38.000 -0.014 0.000 1.310 258 I HN -0.070 nan 8.210 nan 0.000 0.445 259 N N 3.622 122.383 118.700 0.102 0.000 2.508 259 N HA 0.127 4.867 4.740 0.000 0.000 0.264 259 N C -1.165 174.497 175.510 0.253 0.000 1.216 259 N CA -0.029 53.116 53.050 0.158 0.000 0.943 259 N CB 0.513 39.075 38.487 0.126 0.000 1.113 259 N HN 0.558 nan 8.380 nan 0.000 0.447 260 W N 3.621 124.956 121.300 0.059 0.000 2.237 260 W HA 0.459 5.119 4.660 0.000 0.000 0.289 260 W C -1.527 175.060 176.519 0.115 0.000 0.988 260 W CA -0.733 56.654 57.345 0.070 0.000 1.671 260 W CB 0.089 29.582 29.460 0.055 0.000 1.746 260 W HN 0.339 nan 8.180 nan 0.000 0.380 261 I N 3.802 124.346 120.570 -0.044 0.000 2.710 261 I HA 0.141 4.312 4.170 0.000 0.000 0.286 261 I C 1.228 177.134 176.117 -0.351 0.000 1.181 261 I CA 1.271 62.496 61.300 -0.123 0.000 1.430 261 I CB 0.594 38.571 38.000 -0.038 0.000 1.367 261 I HN 0.374 nan 8.210 nan 0.000 0.577 262 T N 3.715 118.088 114.554 -0.301 0.000 2.901 262 T HA 0.469 4.819 4.350 0.000 0.000 0.293 262 T C -2.013 172.573 174.700 -0.191 0.000 1.084 262 T CA -1.694 60.203 62.100 -0.339 0.000 1.008 262 T CB 1.952 70.597 68.868 -0.372 0.000 1.170 262 T HN 0.357 nan 8.240 nan 0.000 0.509 263 P HA -0.089 nan 4.420 nan 0.000 0.219 263 P C 1.411 178.624 177.300 -0.146 0.000 1.146 263 P CA 0.780 63.819 63.100 -0.101 0.000 0.808 263 P CB -0.002 31.672 31.700 -0.043 0.000 0.779 264 L N -0.247 120.900 121.223 -0.127 0.000 2.313 264 L HA 0.010 4.350 4.340 0.000 0.000 0.214 264 L C 2.114 178.890 176.870 -0.157 0.000 1.119 264 L CA 1.435 56.196 54.840 -0.131 0.000 0.809 264 L CB -1.773 40.246 42.059 -0.066 0.000 0.933 264 L HN 0.006 nan 8.230 nan 0.000 0.449 265 D N 0.242 120.556 120.400 -0.143 0.000 2.123 265 D HA -0.070 4.570 4.640 0.000 0.000 0.200 265 D C 2.383 178.586 176.300 -0.161 0.000 0.976 265 D CA 0.860 54.789 54.000 -0.117 0.000 0.831 265 D CB 0.380 41.128 40.800 -0.086 0.000 0.974 265 D HN 0.264 nan 8.370 nan 0.000 0.469 266 L N 1.025 122.123 121.223 -0.209 0.000 2.201 266 L HA -0.107 4.233 4.340 0.000 0.000 0.212 266 L C 2.406 178.992 176.870 -0.473 0.000 1.105 266 L CA 0.910 55.610 54.840 -0.235 0.000 0.775 266 L CB -0.393 41.575 42.059 -0.151 0.000 0.913 266 L HN 0.011 nan 8.230 nan 0.000 0.440 267 S N -0.815 114.434 115.700 -0.751 0.000 2.555 267 S HA -0.023 4.447 4.470 0.000 0.000 0.230 267 S C 1.915 176.255 174.600 -0.433 0.000 0.978 267 S CA 0.027 57.568 58.200 -1.099 0.000 0.934 267 S CB -0.110 62.514 63.200 -0.961 0.000 0.766 267 S HN 0.342 nan 8.310 nan 0.000 0.533 268 R N 0.917 121.260 120.500 -0.262 0.000 2.060 268 R HA 0.133 4.473 4.340 0.000 0.000 0.225 268 R C 0.385 176.637 176.300 -0.079 0.000 1.155 268 R CA 0.708 56.730 56.100 -0.130 0.000 0.930 268 R CB -1.159 29.089 30.300 -0.087 0.000 0.829 268 R HN 0.489 nan 8.270 nan 0.000 0.433 269 L N 2.669 123.854 121.223 -0.062 0.000 2.667 269 L HA -0.001 4.339 4.340 0.000 0.000 0.278 269 L C -0.631 176.239 176.870 -0.001 0.000 1.217 269 L CA 0.247 55.075 54.840 -0.020 0.000 0.935 269 L CB -0.600 41.454 42.059 -0.009 0.000 1.193 269 L HN -0.005 nan 8.230 nan 0.000 0.493 270 N N 3.427 122.136 118.700 0.015 0.000 2.421 270 N HA 0.159 4.899 4.740 0.000 0.000 0.260 270 N C 0.237 175.771 175.510 0.041 0.000 1.173 270 N CA -0.104 52.967 53.050 0.034 0.000 0.960 270 N CB 0.207 38.712 38.487 0.030 0.000 1.273 270 N HN 0.793 nan 8.380 nan 0.000 0.497 271 E N -0.911 119.321 120.200 0.053 0.000 3.799 271 E HA -0.267 4.084 4.350 0.000 0.000 0.320 271 E C -0.506 176.103 176.600 0.015 0.000 0.760 271 E CA 0.913 57.340 56.400 0.045 0.000 1.153 271 E CB -0.338 29.394 29.700 0.053 0.000 1.589 271 E HN 0.507 nan 8.360 nan 0.000 0.448 272 K N 0.529 120.935 120.400 0.009 0.000 2.489 272 K HA 0.006 4.326 4.320 0.000 0.000 0.278 272 K C 0.940 177.485 176.600 -0.091 0.000 1.000 272 K CA 0.241 56.522 56.287 -0.011 0.000 1.012 272 K CB 0.525 33.038 32.500 0.020 0.000 0.903 272 K HN 0.077 nan 8.250 nan 0.000 0.485 273 I N 2.868 123.309 120.570 -0.216 0.000 3.603 273 I HA 0.005 4.175 4.170 0.000 0.000 0.297 273 I C -0.062 175.790 176.117 -0.442 0.000 1.269 273 I CA 0.301 61.336 61.300 -0.441 0.000 1.361 273 I CB 0.109 37.646 38.000 -0.772 0.000 1.063 273 I HN 0.443 nan 8.210 nan 0.000 0.448 274 Y N 0.734 121.004 120.300 -0.050 0.000 2.567 274 Y HA 0.616 5.166 4.550 0.000 0.000 0.333 274 Y C -0.029 175.859 175.900 -0.020 0.000 1.106 274 Y CA -1.287 56.797 58.100 -0.028 0.000 1.157 274 Y CB 1.477 39.934 38.460 -0.005 0.000 1.277 274 Y HN -0.187 nan 8.280 nan 0.000 0.490 275 I N -1.368 119.313 120.570 0.185 0.000 2.571 275 I HA 0.675 4.845 4.170 0.000 0.000 0.289 275 I C -0.044 176.119 176.117 0.077 0.000 1.115 275 I CA -0.592 60.763 61.300 0.092 0.000 1.045 275 I CB 1.964 39.992 38.000 0.047 0.000 1.238 275 I HN 0.710 nan 8.210 nan 0.000 0.424 276 G N 4.399 113.233 108.800 0.058 0.000 2.655 276 G HA2 0.248 4.208 3.960 0.000 0.000 0.217 276 G HA3 0.248 4.208 3.960 0.000 0.000 0.217 276 G C 0.442 175.370 174.900 0.047 0.000 1.279 276 G CA 0.798 45.923 45.100 0.043 0.000 0.870 276 G HN 0.795 nan 8.290 nan 0.000 0.560 277 S N -0.844 114.885 115.700 0.048 0.000 2.766 277 S HA 0.696 5.166 4.470 0.000 0.000 0.307 277 S C -0.190 174.448 174.600 0.063 0.000 1.121 277 S CA 0.265 58.500 58.200 0.059 0.000 0.980 277 S CB 1.821 65.055 63.200 0.057 0.000 1.159 277 S HN 0.919 nan 8.310 nan 0.000 0.546 278 S N -0.916 114.835 115.700 0.086 0.000 2.689 278 S HA 0.487 4.958 4.470 0.000 0.000 0.306 278 S C 0.649 175.317 174.600 0.114 0.000 1.104 278 S CA -0.734 57.524 58.200 0.096 0.000 0.973 278 S CB 1.387 64.668 63.200 0.135 0.000 1.121 278 S HN 0.880 nan 8.310 nan 0.000 0.523 279 E N 0.386 120.655 120.200 0.116 0.000 2.006 279 E HA -0.053 4.297 4.350 0.000 0.000 0.192 279 E C 0.447 177.152 176.600 0.175 0.000 0.993 279 E CA 0.863 57.335 56.400 0.119 0.000 0.808 279 E CB 0.141 29.901 29.700 0.100 0.000 0.764 279 E HN 0.502 nan 8.360 nan 0.000 0.449 280 R N 0.620 121.289 120.500 0.281 0.000 2.474 280 R HA 0.278 4.618 4.340 0.000 0.000 0.295 280 R C -0.927 175.625 176.300 0.420 0.000 0.980 280 R CA -0.141 56.177 56.100 0.364 0.000 0.934 280 R CB 1.141 31.738 30.300 0.494 0.000 1.101 280 R HN -0.098 nan 8.270 nan 0.000 0.469 281 K N 1.445 122.030 120.400 0.308 0.000 2.313 281 K HA 0.612 4.932 4.320 0.000 0.000 0.235 281 K C -0.914 175.695 176.600 0.016 0.000 1.035 281 K CA -1.098 55.307 56.287 0.197 0.000 0.868 281 K CB 1.943 34.519 32.500 0.127 0.000 1.232 281 K HN 0.409 nan 8.250 nan 0.000 0.459 282 V N -2.578 117.250 119.914 -0.143 0.000 3.126 282 V HA 0.645 4.765 4.120 0.000 0.000 0.314 282 V C -0.282 175.670 176.094 -0.237 0.000 1.138 282 V CA -0.821 61.230 62.300 -0.415 0.000 1.034 282 V CB 1.478 32.924 31.823 -0.628 0.000 1.075 282 V HN 0.966 nan 8.190 nan 0.000 0.442 283 T N -1.181 113.210 114.554 -0.271 0.000 2.952 283 T HA 0.447 4.797 4.350 0.000 0.000 0.286 283 T C 0.868 175.476 174.700 -0.152 0.000 1.024 283 T CA -0.096 61.916 62.100 -0.147 0.000 1.029 283 T CB 1.601 70.418 68.868 -0.086 0.000 1.094 283 T HN 1.075 nan 8.240 nan 0.000 0.515 284 K N 0.762 121.105 120.400 -0.095 0.000 2.147 284 K HA -0.079 4.241 4.320 0.000 0.000 0.205 284 K C 1.953 178.493 176.600 -0.101 0.000 1.049 284 K CA 1.582 57.815 56.287 -0.091 0.000 0.936 284 K CB -0.799 31.667 32.500 -0.056 0.000 0.722 284 K HN 0.687 nan 8.250 nan 0.000 0.446 285 I N 1.821 122.350 120.570 -0.067 0.000 2.264 285 I HA -0.240 3.930 4.170 0.000 0.000 0.248 285 I C 2.715 178.759 176.117 -0.122 0.000 1.111 285 I CA 1.327 62.611 61.300 -0.026 0.000 1.382 285 I CB -0.564 37.480 38.000 0.072 0.000 1.060 285 I HN 0.284 nan 8.210 nan 0.000 0.418 286 A N 0.762 123.414 122.820 -0.279 0.000 2.014 286 A HA -0.089 4.232 4.320 0.000 0.000 0.218 286 A C 2.235 179.522 177.584 -0.495 0.000 1.163 286 A CA 0.970 52.574 52.037 -0.721 0.000 0.652 286 A CB -0.512 17.971 19.000 -0.861 0.000 0.808 286 A HN 0.386 nan 8.150 nan 0.000 0.449 287 L N 0.177 121.213 121.223 -0.311 0.000 2.056 287 L HA -0.046 4.295 4.340 0.000 0.000 0.207 287 L C 1.585 178.344 176.870 -0.186 0.000 1.078 287 L CA 2.130 56.833 54.840 -0.229 0.000 0.749 287 L CB -0.414 41.547 42.059 -0.163 0.000 0.901 287 L HN 0.470 nan 8.230 nan 0.000 0.433 288 E N -1.135 118.972 120.200 -0.154 0.000 2.444 288 E HA -0.028 4.322 4.350 0.000 0.000 0.191 288 E C 1.155 177.690 176.600 -0.108 0.000 1.041 288 E CA -0.029 56.304 56.400 -0.112 0.000 0.883 288 E CB 0.295 29.949 29.700 -0.077 0.000 1.024 288 E HN 0.407 nan 8.360 nan 0.000 0.470 289 K N -0.277 120.026 120.400 -0.162 0.000 2.491 289 K HA 0.165 4.485 4.320 0.000 0.000 0.211 289 K C -0.180 176.311 176.600 -0.182 0.000 1.210 289 K CA 0.054 56.261 56.287 -0.133 0.000 1.003 289 K CB 0.880 33.330 32.500 -0.083 0.000 1.009 289 K HN 0.020 nan 8.250 nan 0.000 0.577 290 C N 0.211 119.355 119.300 -0.261 0.000 2.719 290 C HA 0.305 4.765 4.460 0.000 0.000 0.327 290 C C 0.295 175.184 174.990 -0.168 0.000 1.238 290 C CA -0.952 57.924 59.018 -0.238 0.000 1.727 290 C CB 1.049 28.567 27.740 -0.370 0.000 2.256 290 C HN 0.369 nan 8.230 nan 0.000 0.489 291 N N 1.113 119.740 118.700 -0.122 0.000 3.254 291 N HA 0.306 5.046 4.740 0.000 0.000 0.308 291 N C -0.855 174.575 175.510 -0.133 0.000 1.281 291 N CA 0.180 53.169 53.050 -0.100 0.000 1.212 291 N CB -0.533 37.919 38.487 -0.058 0.000 1.478 291 N HN 0.495 nan 8.380 nan 0.000 0.548 292 L N 0.955 122.074 121.223 -0.172 0.000 2.334 292 L HA 0.438 4.778 4.340 0.000 0.000 0.275 292 L C -0.232 176.495 176.870 -0.239 0.000 1.036 292 L CA -0.908 53.795 54.840 -0.228 0.000 0.807 292 L CB 1.459 43.389 42.059 -0.215 0.000 1.231 292 L HN 0.313 nan 8.230 nan 0.000 0.438 293 N N 2.415 120.900 118.700 -0.359 0.000 2.442 293 N HA 0.378 5.119 4.740 0.000 0.000 0.274 293 N C -1.145 174.241 175.510 -0.206 0.000 1.002 293 N CA -0.520 52.382 53.050 -0.247 0.000 0.910 293 N CB 1.898 40.285 38.487 -0.167 0.000 1.244 293 N HN 0.298 nan 8.380 nan 0.000 0.492 294 L N 5.033 126.194 121.223 -0.104 0.000 2.334 294 L HA 0.445 4.785 4.340 0.000 0.000 0.286 294 L C -0.417 176.461 176.870 0.013 0.000 1.108 294 L CA -0.456 54.367 54.840 -0.029 0.000 0.875 294 L CB -0.280 41.755 42.059 -0.041 0.000 1.246 294 L HN 0.493 nan 8.230 nan 0.000 0.439 295 I N 4.361 125.003 120.570 0.120 0.000 2.428 295 I HA 0.536 4.707 4.170 0.000 0.000 0.289 295 I C -2.151 174.037 176.117 0.118 0.000 1.019 295 I CA -2.029 59.343 61.300 0.119 0.000 1.351 295 I CB 0.841 38.986 38.000 0.241 0.000 1.412 295 I HN 0.418 nan 8.210 nan 0.000 0.513 296 P HA 0.074 nan 4.420 nan 0.000 0.270 296 P C -0.943 176.451 177.300 0.156 0.000 1.223 296 P CA -0.380 62.800 63.100 0.133 0.000 0.785 296 P CB 0.563 32.362 31.700 0.166 0.000 0.923 297 K N 0.149 120.618 120.400 0.116 0.000 2.440 297 K HA 0.256 4.576 4.320 0.000 0.000 0.270 297 K C 1.098 177.773 176.600 0.125 0.000 0.980 297 K CA 0.359 56.707 56.287 0.102 0.000 0.953 297 K CB -0.863 31.677 32.500 0.066 0.000 0.925 297 K HN 0.739 nan 8.250 nan 0.000 0.497 298 G N 0.623 109.496 108.800 0.122 0.000 2.253 298 G HA2 -0.298 3.662 3.960 0.000 0.000 0.251 298 G HA3 -0.298 3.662 3.960 0.000 0.000 0.251 298 G C 0.074 175.067 174.900 0.154 0.000 0.998 298 G CA 0.279 45.462 45.100 0.139 0.000 0.621 298 G HN 0.709 nan 8.290 nan 0.000 0.524 299 S N 0.257 116.055 115.700 0.163 0.000 2.600 299 S HA 0.610 5.080 4.470 0.000 0.000 0.265 299 S C 0.635 175.282 174.600 0.079 0.000 1.325 299 S CA 0.016 58.314 58.200 0.163 0.000 1.002 299 S CB 0.933 64.263 63.200 0.217 0.000 0.921 299 S HN 0.414 nan 8.310 nan 0.000 0.554 300 I N 1.550 122.125 120.570 0.009 0.000 2.437 300 I HA 0.471 4.641 4.170 0.000 0.000 0.298 300 I C -0.633 175.384 176.117 -0.165 0.000 0.984 300 I CA -0.565 60.683 61.300 -0.086 0.000 1.214 300 I CB 1.419 39.316 38.000 -0.170 0.000 1.365 300 I HN 0.386 nan 8.210 nan 0.000 0.469 301 I N 7.251 127.711 120.570 -0.184 0.000 2.498 301 I HA 0.554 4.724 4.170 0.000 0.000 0.290 301 I C -1.243 174.736 176.117 -0.230 0.000 1.032 301 I CA -0.400 60.731 61.300 -0.281 0.000 1.073 301 I CB 1.595 39.440 38.000 -0.257 0.000 1.251 301 I HN 0.491 nan 8.210 nan 0.000 0.426 302 I N 6.055 126.467 120.570 -0.263 0.000 2.730 302 I HA 0.567 4.737 4.170 0.000 0.000 0.298 302 I C -0.730 175.289 176.117 -0.164 0.000 1.089 302 I CA -0.487 60.702 61.300 -0.185 0.000 1.041 302 I CB 2.205 40.090 38.000 -0.192 0.000 1.235 302 I HN 0.737 nan 8.210 nan 0.000 0.423 303 S N 2.987 118.636 115.700 -0.085 0.000 2.465 303 S HA 0.284 4.754 4.470 0.000 0.000 0.279 303 S C 0.477 175.032 174.600 -0.075 0.000 1.201 303 S CA 0.036 58.206 58.200 -0.049 0.000 1.053 303 S CB 0.902 64.148 63.200 0.075 0.000 0.953 303 S HN 0.750 nan 8.310 nan 0.000 0.488 304 T N -0.160 114.344 114.554 -0.083 0.000 3.044 304 T HA 0.279 4.629 4.350 0.000 0.000 0.260 304 T C 0.759 175.395 174.700 -0.107 0.000 1.019 304 T CA -0.520 61.518 62.100 -0.103 0.000 0.921 304 T CB 0.118 68.925 68.868 -0.101 0.000 1.053 304 T HN 0.559 nan 8.240 nan 0.000 0.533 305 R N 0.582 121.043 120.500 -0.065 0.000 2.542 305 R HA 0.668 5.008 4.340 0.000 0.000 0.227 305 R C 2.046 178.325 176.300 -0.034 0.000 1.257 305 R CA 0.385 56.458 56.100 -0.045 0.000 1.053 305 R CB -0.144 30.163 30.300 0.010 0.000 1.463 305 R HN 0.138 nan 8.270 nan 0.000 0.550 306 A N 1.488 124.327 122.820 0.031 0.000 1.882 306 A HA -0.139 4.181 4.320 0.000 0.000 0.220 306 A C -1.106 176.499 177.584 0.035 0.000 1.253 306 A CA 1.757 53.825 52.037 0.052 0.000 0.664 306 A CB -1.923 17.131 19.000 0.090 0.000 0.838 306 A HN 0.629 nan 8.150 nan 0.000 0.460 307 P HA 0.365 nan 4.420 nan 0.000 0.247 307 P C -0.912 176.452 177.300 0.107 0.000 1.756 307 P CA -0.026 63.158 63.100 0.140 0.000 1.117 307 P CB 0.472 32.323 31.700 0.252 0.000 1.869 308 V N 2.547 122.446 119.914 -0.025 0.000 2.530 308 V HA 0.464 4.584 4.120 0.000 0.000 0.282 308 V C 1.558 177.531 176.094 -0.201 0.000 1.048 308 V CA 1.499 63.741 62.300 -0.097 0.000 0.997 308 V CB 0.587 32.333 31.823 -0.128 0.000 0.987 308 V HN 0.811 nan 8.190 nan 0.000 0.477 309 G N 4.101 112.766 108.800 -0.224 0.000 2.551 309 G HA2 -0.160 3.800 3.960 0.000 0.000 0.186 309 G HA3 -0.160 3.800 3.960 0.000 0.000 0.186 309 G C -0.142 174.545 174.900 -0.356 0.000 1.002 309 G CA -0.628 44.270 45.100 -0.335 0.000 0.723 309 G HN 0.540 nan 8.290 nan 0.000 0.481 310 Y N 1.042 121.273 120.300 -0.116 0.000 2.377 310 Y HA 0.508 5.058 4.550 0.000 0.000 0.330 310 Y C 0.575 176.394 175.900 -0.134 0.000 1.108 310 Y CA -0.297 57.736 58.100 -0.111 0.000 1.308 310 Y CB 1.556 39.958 38.460 -0.096 0.000 1.216 310 Y HN 0.054 nan 8.280 nan 0.000 0.518 311 V N 2.541 122.456 119.914 0.002 0.000 2.709 311 V HA 0.910 5.030 4.120 0.000 0.000 0.308 311 V C -0.501 175.534 176.094 -0.098 0.000 1.062 311 V CA -0.918 61.334 62.300 -0.080 0.000 0.901 311 V CB 1.581 33.330 31.823 -0.123 0.000 1.003 311 V HN 0.869 nan 8.190 nan 0.000 0.425 312 A N 3.278 126.030 122.820 -0.113 0.000 2.594 312 A HA 0.886 5.206 4.320 0.000 0.000 0.295 312 A C -1.457 176.076 177.584 -0.085 0.000 1.071 312 A CA -0.574 51.394 52.037 -0.115 0.000 0.685 312 A CB 2.020 20.981 19.000 -0.066 0.000 1.285 312 A HN 0.665 nan 8.150 nan 0.000 0.405 313 V N 1.865 121.749 119.914 -0.051 0.000 2.427 313 V HA 0.348 4.468 4.120 0.000 0.000 0.286 313 V C -0.251 175.944 176.094 0.169 0.000 1.034 313 V CA -0.508 61.834 62.300 0.070 0.000 0.893 313 V CB 1.235 33.142 31.823 0.141 0.000 0.982 313 V HN 0.753 nan 8.190 nan 0.000 0.452 314 L N 4.260 125.556 121.223 0.121 0.000 2.455 314 L HA 0.180 4.520 4.340 0.000 0.000 0.272 314 L C 1.453 178.388 176.870 0.108 0.000 1.174 314 L CA 1.071 55.976 54.840 0.108 0.000 0.869 314 L CB 1.051 43.167 42.059 0.094 0.000 1.130 314 L HN 0.767 nan 8.230 nan 0.000 0.474 315 T N 1.733 116.330 114.554 0.071 0.000 3.031 315 T HA 0.153 4.503 4.350 0.000 0.000 0.254 315 T C -0.001 174.708 174.700 0.016 0.000 1.060 315 T CA 0.459 62.562 62.100 0.005 0.000 1.135 315 T CB 0.312 69.168 68.868 -0.020 0.000 0.896 315 T HN 0.297 nan 8.240 nan 0.000 0.472 316 V N 2.057 121.995 119.914 0.040 0.000 2.925 316 V HA 0.416 4.536 4.120 0.000 0.000 0.311 316 V C -1.086 175.045 176.094 0.062 0.000 1.104 316 V CA -1.387 60.939 62.300 0.043 0.000 0.954 316 V CB 2.172 34.017 31.823 0.035 0.000 1.022 316 V HN 0.566 nan 8.190 nan 0.000 0.427 317 E N 4.281 124.518 120.200 0.062 0.000 2.492 317 E HA 0.382 4.732 4.350 0.000 0.000 0.266 317 E C -0.320 176.329 176.600 0.082 0.000 1.047 317 E CA 0.477 56.921 56.400 0.073 0.000 0.968 317 E CB 0.550 30.281 29.700 0.052 0.000 0.960 317 E HN 1.290 nan 8.360 nan 0.000 0.452 318 S N 0.492 116.256 115.700 0.108 0.000 2.633 318 S HA 0.328 4.798 4.470 0.000 0.000 0.271 318 S C -0.367 174.341 174.600 0.180 0.000 1.112 318 S CA -0.461 57.816 58.200 0.128 0.000 0.828 318 S CB 0.962 64.245 63.200 0.138 0.000 1.086 318 S HN 0.957 nan 8.310 nan 0.000 0.461 319 T N -0.826 113.816 114.554 0.147 0.000 2.876 319 T HA 0.945 5.295 4.350 0.000 0.000 0.277 319 T C -0.334 174.460 174.700 0.157 0.000 0.997 319 T CA -0.631 61.482 62.100 0.022 0.000 0.966 319 T CB 0.551 69.382 68.868 -0.061 0.000 1.312 319 T HN 1.668 nan 8.240 nan 0.000 0.598 320 F N -1.688 118.257 119.950 -0.008 0.000 2.773 320 F HA 0.545 5.073 4.527 0.000 0.000 0.314 320 F C -0.402 175.245 175.800 -0.254 0.000 1.160 320 F CA -1.530 56.317 58.000 -0.256 0.000 0.920 320 F CB 0.606 39.498 39.000 -0.181 0.000 1.323 320 F HN 0.957 nan 8.300 nan 0.000 0.457 321 N N -0.262 118.258 118.700 -0.300 0.000 2.431 321 N HA 0.138 4.878 4.740 0.000 0.000 0.289 321 N C 0.486 176.049 175.510 0.088 0.000 1.277 321 N CA -0.590 52.406 53.050 -0.090 0.000 0.972 321 N CB 0.707 39.018 38.487 -0.293 0.000 1.143 321 N HN 0.878 nan 8.380 nan 0.000 0.578 322 Q N -0.638 119.233 119.800 0.118 0.000 2.364 322 Q HA -0.076 4.264 4.340 0.000 0.000 0.209 322 Q C 1.169 177.223 176.000 0.091 0.000 0.977 322 Q CA 1.436 57.310 55.803 0.119 0.000 0.885 322 Q CB -0.491 28.327 28.738 0.133 0.000 0.941 322 Q HN 0.877 nan 8.270 nan 0.000 0.464 323 G N -0.543 108.290 108.800 0.055 0.000 3.141 323 G HA2 0.148 4.108 3.960 0.000 0.000 0.218 323 G HA3 0.148 4.108 3.960 0.000 0.000 0.218 323 G C -0.125 174.766 174.900 -0.014 0.000 1.170 323 G CA -0.160 44.950 45.100 0.017 0.000 0.769 323 G HN 0.276 nan 8.290 nan 0.000 0.546 324 C N -0.239 119.077 119.300 0.026 0.000 2.994 324 C HA 0.773 5.233 4.460 0.000 0.000 0.304 324 C C -0.548 174.413 174.990 -0.049 0.000 1.273 324 C CA -1.224 57.759 59.018 -0.058 0.000 1.537 324 C CB 2.477 30.143 27.740 -0.124 0.000 2.001 324 C HN 0.118 nan 8.230 nan 0.000 0.471 325 K N 0.784 121.022 120.400 -0.269 0.000 2.426 325 K HA 0.681 5.001 4.320 0.000 0.000 0.251 325 K C -0.318 175.948 176.600 -0.557 0.000 0.941 325 K CA -0.137 56.002 56.287 -0.246 0.000 0.808 325 K CB 2.260 34.687 32.500 -0.121 0.000 1.265 325 K HN 0.992 nan 8.250 nan 0.000 0.432 326 G N 1.313 109.820 108.800 -0.489 0.000 2.416 326 G HA2 0.573 4.533 3.960 0.000 0.000 0.329 326 G HA3 0.573 4.533 3.960 0.000 0.000 0.329 326 G C -1.285 173.550 174.900 -0.107 0.000 1.173 326 G CA -0.482 44.367 45.100 -0.419 0.000 0.929 326 G HN 0.199 nan 8.290 nan 0.000 0.475 327 L N 2.056 123.209 121.223 -0.115 0.000 2.295 327 L HA 0.429 4.769 4.340 0.000 0.000 0.281 327 L C -0.786 176.174 176.870 0.150 0.000 1.018 327 L CA -0.919 53.868 54.840 -0.089 0.000 0.841 327 L CB 1.014 42.782 42.059 -0.485 0.000 1.218 327 L HN 0.480 nan 8.230 nan 0.000 0.424 328 F N 4.928 124.969 119.950 0.152 0.000 2.404 328 F HA 0.461 4.988 4.527 0.000 0.000 0.354 328 F C 0.400 176.372 175.800 0.288 0.000 1.122 328 F CA -0.817 57.301 58.000 0.198 0.000 1.080 328 F CB 0.846 39.920 39.000 0.123 0.000 1.131 328 F HN 0.595 nan 8.300 nan 0.000 0.471 329 Q N 5.271 124.831 119.800 -0.401 0.000 2.337 329 Q HA 0.033 4.373 4.340 0.000 0.000 0.270 329 Q C 0.199 175.727 176.000 -0.787 0.000 1.002 329 Q CA 0.063 55.514 55.803 -0.586 0.000 0.888 329 Q CB 0.700 29.087 28.738 -0.584 0.000 1.222 329 Q HN 0.872 nan 8.270 nan 0.000 0.400 330 K N 1.700 121.830 120.400 -0.450 0.000 2.360 330 K HA -0.068 4.252 4.320 0.000 0.000 0.201 330 K C 0.436 176.890 176.600 -0.242 0.000 1.046 330 K CA 1.185 57.328 56.287 -0.239 0.000 0.945 330 K CB 0.128 32.528 32.500 -0.167 0.000 0.750 330 K HN 0.819 nan 8.250 nan 0.000 0.464 331 N N 0.417 118.913 118.700 -0.339 0.000 2.752 331 N HA 0.018 4.759 4.740 0.000 0.000 0.268 331 N C -1.647 173.701 175.510 -0.269 0.000 1.190 331 N CA -0.420 52.483 53.050 -0.245 0.000 0.897 331 N CB 0.635 39.011 38.487 -0.185 0.000 1.515 331 N HN -0.037 nan 8.380 nan 0.000 0.567 332 N N 2.389 120.953 118.700 -0.227 0.000 3.210 332 N HA 0.136 4.876 4.740 0.000 0.000 0.314 332 N C -0.792 174.656 175.510 -0.104 0.000 1.291 332 N CA -0.071 52.879 53.050 -0.167 0.000 1.202 332 N CB 0.564 38.983 38.487 -0.115 0.000 1.475 332 N HN 0.447 nan 8.380 nan 0.000 0.554 333 D N -1.598 118.729 120.400 -0.121 0.000 2.480 333 D HA 0.009 4.649 4.640 0.000 0.000 0.276 333 D C 0.405 176.641 176.300 -0.106 0.000 1.294 333 D CA 0.272 54.218 54.000 -0.089 0.000 0.829 333 D CB 0.209 40.964 40.800 -0.075 0.000 1.242 333 D HN 0.397 nan 8.370 nan 0.000 0.513 334 S N -1.000 114.610 115.700 -0.149 0.000 2.666 334 S HA 0.397 4.867 4.470 0.000 0.000 0.239 334 S C 0.199 174.697 174.600 -0.170 0.000 1.031 334 S CA -0.271 57.829 58.200 -0.166 0.000 1.015 334 S CB 1.253 64.325 63.200 -0.213 0.000 0.981 334 S HN -0.103 nan 8.310 nan 0.000 0.547 335 V N 2.376 122.206 119.914 -0.140 0.000 2.971 335 V HA 0.505 4.625 4.120 0.000 0.000 0.309 335 V C -1.389 174.741 176.094 0.061 0.000 1.130 335 V CA -0.921 61.355 62.300 -0.040 0.000 0.964 335 V CB 2.136 33.830 31.823 -0.214 0.000 1.029 335 V HN 0.497 nan 8.190 nan 0.000 0.427 336 N N 1.684 120.491 118.700 0.179 0.000 2.469 336 N HA 0.133 4.873 4.740 0.000 0.000 0.253 336 N C 1.105 176.825 175.510 0.349 0.000 0.970 336 N CA 0.407 53.569 53.050 0.186 0.000 0.940 336 N CB 2.129 40.683 38.487 0.112 0.000 1.128 336 N HN 0.891 nan 8.380 nan 0.000 0.503 337 T N 1.394 116.132 114.554 0.306 0.000 2.788 337 T HA -0.151 4.199 4.350 0.000 0.000 0.268 337 T C 1.211 176.065 174.700 0.257 0.000 1.044 337 T CA 1.250 63.559 62.100 0.348 0.000 1.139 337 T CB -0.069 68.948 68.868 0.250 0.000 0.867 337 T HN 0.474 nan 8.240 nan 0.000 0.454 338 E N 0.759 121.082 120.200 0.205 0.000 2.058 338 E HA -0.017 4.333 4.350 0.000 0.000 0.194 338 E C 1.615 178.325 176.600 0.184 0.000 0.997 338 E CA 1.318 57.787 56.400 0.116 0.000 0.801 338 E CB -0.602 29.212 29.700 0.191 0.000 0.746 338 E HN 0.623 nan 8.360 nan 0.000 0.450 339 F N -0.251 119.759 119.950 0.099 0.000 2.126 339 F HA -0.244 4.283 4.527 0.000 0.000 0.299 339 F C 1.664 177.421 175.800 -0.072 0.000 1.096 339 F CA 1.502 59.501 58.000 -0.002 0.000 1.255 339 F CB -0.277 38.575 39.000 -0.246 0.000 0.997 339 F HN 0.061 nan 8.300 nan 0.000 0.479 340 Y N -0.289 120.128 120.300 0.194 0.000 2.457 340 Y HA 0.050 4.600 4.550 0.000 0.000 0.292 340 Y C 2.452 178.353 175.900 0.001 0.000 1.125 340 Y CA 0.655 58.816 58.100 0.102 0.000 1.254 340 Y CB -0.716 37.909 38.460 0.274 0.000 1.012 340 Y HN 0.171 nan 8.280 nan 0.000 0.555 341 A N -0.547 122.293 122.820 0.034 0.000 1.873 341 A HA -0.181 4.139 4.320 0.000 0.000 0.215 341 A C 1.704 179.186 177.584 -0.170 0.000 1.186 341 A CA 1.396 53.358 52.037 -0.124 0.000 0.616 341 A CB -1.071 17.773 19.000 -0.261 0.000 0.823 341 A HN 0.453 nan 8.150 nan 0.000 0.442 342 Y N -1.842 118.393 120.300 -0.108 0.000 2.181 342 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 342 Y C 2.327 178.157 175.900 -0.117 0.000 1.146 342 Y CA 1.560 59.581 58.100 -0.132 0.000 1.164 342 Y CB -0.932 37.422 38.460 -0.177 0.000 0.982 342 Y HN 0.498 nan 8.280 nan 0.000 0.515 343 Y N 0.030 120.240 120.300 -0.150 0.000 2.207 343 Y HA -0.248 4.302 4.550 0.000 0.000 0.287 343 Y C 2.079 178.062 175.900 0.138 0.000 1.156 343 Y CA 1.468 59.527 58.100 -0.068 0.000 1.182 343 Y CB -0.451 37.854 38.460 -0.258 0.000 0.979 343 Y HN 0.038 nan 8.280 nan 0.000 0.521 344 L N -0.308 120.995 121.223 0.134 0.000 2.072 344 L HA -0.209 4.132 4.340 0.000 0.000 0.205 344 L C 2.432 179.258 176.870 -0.074 0.000 1.079 344 L CA 1.456 56.319 54.840 0.038 0.000 0.752 344 L CB -0.525 41.537 42.059 0.005 0.000 0.906 344 L HN 0.102 nan 8.230 nan 0.000 0.436 345 K N -0.408 119.964 120.400 -0.048 0.000 2.147 345 K HA -0.210 4.110 4.320 0.000 0.000 0.205 345 K C 2.036 178.630 176.600 -0.011 0.000 1.049 345 K CA 1.351 57.606 56.287 -0.054 0.000 0.936 345 K CB -0.176 32.310 32.500 -0.023 0.000 0.722 345 K HN 0.112 nan 8.250 nan 0.000 0.446 346 F N 1.791 121.645 119.950 -0.160 0.000 2.293 346 F HA -0.101 4.426 4.527 0.000 0.000 0.300 346 F C 1.016 176.698 175.800 -0.197 0.000 1.086 346 F CA 1.215 59.105 58.000 -0.183 0.000 1.375 346 F CB 0.275 39.111 39.000 -0.272 0.000 1.045 346 F HN -0.234 nan 8.300 nan 0.000 0.516 347 K N 1.063 121.236 120.400 -0.378 0.000 2.576 347 K HA 0.062 4.382 4.320 0.000 0.000 0.209 347 K C 1.551 177.982 176.600 -0.282 0.000 1.049 347 K CA -0.047 56.011 56.287 -0.382 0.000 1.140 347 K CB 0.039 32.461 32.500 -0.131 0.000 0.871 347 K HN 0.337 nan 8.250 nan 0.000 0.479 348 K N 2.072 122.318 120.400 -0.257 0.000 2.063 348 K HA -0.189 4.131 4.320 0.000 0.000 0.208 348 K C 1.502 177.966 176.600 -0.227 0.000 1.048 348 K CA 1.836 57.976 56.287 -0.246 0.000 0.928 348 K CB 0.107 32.468 32.500 -0.231 0.000 0.713 348 K HN 0.216 nan 8.250 nan 0.000 0.442 349 N N 1.450 120.027 118.700 -0.206 0.000 2.104 349 N HA -0.227 4.513 4.740 0.000 0.000 0.190 349 N C 1.962 177.387 175.510 -0.143 0.000 1.024 349 N CA 1.536 54.489 53.050 -0.162 0.000 0.853 349 N CB -0.707 37.692 38.487 -0.147 0.000 1.008 349 N HN 0.292 nan 8.380 nan 0.000 0.424 350 L N 0.247 121.383 121.223 -0.146 0.000 2.093 350 L HA -0.010 4.330 4.340 0.000 0.000 0.208 350 L C 2.556 179.340 176.870 -0.143 0.000 1.085 350 L CA 0.719 55.512 54.840 -0.079 0.000 0.755 350 L CB -0.404 41.691 42.059 0.060 0.000 0.904 350 L HN 0.095 nan 8.230 nan 0.000 0.435 351 L N -0.565 120.500 121.223 -0.263 0.000 2.141 351 L HA -0.170 4.170 4.340 0.000 0.000 0.209 351 L C 2.417 179.166 176.870 -0.202 0.000 1.094 351 L CA 1.064 55.719 54.840 -0.309 0.000 0.763 351 L CB -0.464 41.367 42.059 -0.380 0.000 0.908 351 L HN 0.246 nan 8.230 nan 0.000 0.437 352 E N 0.436 120.531 120.200 -0.175 0.000 2.051 352 E HA -0.201 4.149 4.350 0.000 0.000 0.192 352 E C 1.920 178.458 176.600 -0.103 0.000 0.991 352 E CA 1.482 57.800 56.400 -0.137 0.000 0.799 352 E CB -0.128 29.495 29.700 -0.129 0.000 0.748 352 E HN 0.551 nan 8.360 nan 0.000 0.449 353 N N 0.607 119.255 118.700 -0.088 0.000 2.025 353 N HA -0.186 4.554 4.740 0.000 0.000 0.194 353 N C 2.035 177.514 175.510 -0.052 0.000 1.044 353 N CA 0.896 53.911 53.050 -0.058 0.000 0.851 353 N CB -0.236 38.226 38.487 -0.041 0.000 1.036 353 N HN 0.041 nan 8.380 nan 0.000 0.422 354 L N 0.979 122.170 121.223 -0.054 0.000 2.089 354 L HA -0.227 4.113 4.340 0.000 0.000 0.213 354 L C 2.606 179.440 176.870 -0.061 0.000 1.079 354 L CA 1.380 56.194 54.840 -0.042 0.000 0.758 354 L CB -0.601 41.432 42.059 -0.044 0.000 0.891 354 L HN 0.361 nan 8.230 nan 0.000 0.433 355 S N -0.749 114.897 115.700 -0.090 0.000 2.489 355 S HA 0.038 4.508 4.470 0.000 0.000 0.228 355 S C 1.260 175.807 174.600 -0.088 0.000 0.995 355 S CA 0.142 58.278 58.200 -0.106 0.000 0.934 355 S CB -0.681 62.438 63.200 -0.135 0.000 0.771 355 S HN 0.327 nan 8.310 nan 0.000 0.522 356 G N -0.183 108.578 108.800 -0.066 0.000 2.683 356 G HA2 0.464 4.424 3.960 0.000 0.000 0.260 356 G HA3 0.464 4.424 3.960 0.000 0.000 0.260 356 G C 0.808 175.691 174.900 -0.028 0.000 1.238 356 G CA -0.081 44.992 45.100 -0.044 0.000 0.934 356 G HN 1.208 nan 8.290 nan 0.000 0.534 357 G N -1.392 107.400 108.800 -0.013 0.000 3.736 357 G HA2 0.119 4.080 3.960 0.000 0.000 0.196 357 G HA3 0.119 4.080 3.960 0.000 0.000 0.196 357 G C 0.647 175.555 174.900 0.014 0.000 1.811 357 G CA 0.927 46.027 45.100 -0.000 0.000 1.175 357 G HN 1.892 nan 8.290 nan 0.000 0.429 358 S N -0.929 114.786 115.700 0.026 0.000 2.921 358 S HA 0.668 5.138 4.470 0.000 0.000 0.315 358 S C 1.072 175.709 174.600 0.063 0.000 1.087 358 S CA 0.978 59.206 58.200 0.047 0.000 0.877 358 S CB 1.116 64.356 63.200 0.067 0.000 1.340 358 S HN 0.416 nan 8.310 nan 0.000 0.622 359 T N 0.570 115.176 114.554 0.086 0.000 2.867 359 T HA 0.094 4.444 4.350 0.000 0.000 0.268 359 T C 0.189 175.001 174.700 0.187 0.000 1.057 359 T CA 0.995 63.155 62.100 0.101 0.000 1.136 359 T CB -0.559 68.356 68.868 0.078 0.000 0.874 359 T HN 0.483 nan 8.240 nan 0.000 0.466 360 F N 2.864 122.815 119.950 0.002 0.000 2.451 360 F HA 0.341 4.868 4.527 0.000 0.000 0.356 360 F C -0.320 175.480 175.800 -0.000 0.000 1.178 360 F CA -1.449 56.553 58.000 0.003 0.000 1.210 360 F CB 0.081 39.085 39.000 0.007 0.000 1.504 360 F HN -0.253 nan 8.300 nan 0.000 0.598 361 K N 4.444 124.788 120.400 -0.095 0.000 2.349 361 K HA 0.214 4.534 4.320 0.000 0.000 0.288 361 K C -0.598 175.774 176.600 -0.381 0.000 1.058 361 K CA -0.013 56.159 56.287 -0.191 0.000 0.953 361 K CB 0.888 33.331 32.500 -0.095 0.000 0.997 361 K HN 0.578 nan 8.250 nan 0.000 0.477 362 E N 2.824 122.804 120.200 -0.366 0.000 2.335 362 E HA 0.227 4.577 4.350 0.000 0.000 0.280 362 E C -1.621 174.852 176.600 -0.213 0.000 0.918 362 E CA -0.923 55.260 56.400 -0.361 0.000 0.765 362 E CB 1.296 30.668 29.700 -0.547 0.000 1.218 362 E HN 0.266 nan 8.360 nan 0.000 0.425 363 L N 4.208 125.329 121.223 -0.169 0.000 2.270 363 L HA 0.278 4.619 4.340 0.000 0.000 0.286 363 L C -0.107 176.705 176.870 -0.097 0.000 1.059 363 L CA -0.000 54.763 54.840 -0.129 0.000 0.839 363 L CB 0.667 42.640 42.059 -0.142 0.000 1.221 363 L HN 0.557 nan 8.230 nan 0.000 0.431 364 S N 3.036 118.693 115.700 -0.072 0.000 2.580 364 S HA 0.043 4.513 4.470 0.000 0.000 0.266 364 S C 1.235 175.824 174.600 -0.019 0.000 1.354 364 S CA 0.062 58.239 58.200 -0.037 0.000 1.008 364 S CB 0.562 63.750 63.200 -0.020 0.000 0.898 364 S HN 0.751 nan 8.310 nan 0.000 0.555 365 K N 0.735 121.136 120.400 0.002 0.000 2.057 365 K HA -0.157 4.163 4.320 0.000 0.000 0.207 365 K C 2.347 178.961 176.600 0.023 0.000 1.049 365 K CA 1.711 58.008 56.287 0.015 0.000 0.931 365 K CB -0.625 31.894 32.500 0.031 0.000 0.714 365 K HN 0.781 nan 8.250 nan 0.000 0.440 366 S N 0.362 116.077 115.700 0.025 0.000 2.383 366 S HA -0.153 4.317 4.470 0.000 0.000 0.227 366 S C 2.091 176.717 174.600 0.042 0.000 1.026 366 S CA 1.052 59.273 58.200 0.035 0.000 0.981 366 S CB -0.236 62.983 63.200 0.032 0.000 0.818 366 S HN 0.337 nan 8.310 nan 0.000 0.472 367 M N 0.578 120.194 119.600 0.027 0.000 2.117 367 M HA 0.018 4.498 4.480 0.000 0.000 0.262 367 M C 2.334 178.665 176.300 0.051 0.000 1.065 367 M CA 1.501 56.820 55.300 0.033 0.000 1.114 367 M CB -0.396 32.199 32.600 -0.007 0.000 1.361 367 M HN 0.399 nan 8.290 nan 0.000 0.408 368 L N 0.311 121.543 121.223 0.015 0.000 2.027 368 L HA -0.217 4.123 4.340 0.000 0.000 0.206 368 L C 2.396 179.319 176.870 0.089 0.000 1.074 368 L CA 1.699 56.544 54.840 0.010 0.000 0.745 368 L CB -0.424 41.611 42.059 -0.041 0.000 0.898 368 L HN 0.399 nan 8.230 nan 0.000 0.433 369 E N -1.214 119.032 120.200 0.076 0.000 2.338 369 E HA -0.212 4.138 4.350 0.000 0.000 0.197 369 E C 1.225 177.898 176.600 0.122 0.000 1.007 369 E CA 1.279 57.738 56.400 0.098 0.000 0.849 369 E CB -0.422 29.325 29.700 0.079 0.000 0.774 369 E HN 0.627 nan 8.360 nan 0.000 0.506 370 N N -0.200 118.576 118.700 0.127 0.000 2.353 370 N HA 0.046 4.786 4.740 0.000 0.000 0.185 370 N C -0.466 175.141 175.510 0.162 0.000 1.098 370 N CA -0.446 52.676 53.050 0.120 0.000 0.872 370 N CB 0.116 38.658 38.487 0.093 0.000 0.970 370 N HN 0.029 nan 8.380 nan 0.000 0.467 371 F N 2.978 122.955 119.950 0.045 0.000 2.529 371 F HA 0.060 4.588 4.527 0.000 0.000 0.365 371 F C 0.463 176.318 175.800 0.092 0.000 1.102 371 F CA -0.404 57.632 58.000 0.059 0.000 1.271 371 F CB 0.519 39.548 39.000 0.049 0.000 1.120 371 F HN -0.273 nan 8.300 nan 0.000 0.579 372 K N 7.536 127.605 120.400 -0.552 0.000 2.298 372 K HA 0.409 4.729 4.320 0.000 0.000 0.280 372 K C -0.662 175.721 176.600 -0.362 0.000 1.032 372 K CA -0.240 55.840 56.287 -0.346 0.000 0.958 372 K CB 1.052 33.391 32.500 -0.269 0.000 0.978 372 K HN 0.688 nan 8.250 nan 0.000 0.472 373 I N -0.531 119.990 120.570 -0.082 0.000 2.894 373 I HA 0.475 4.645 4.170 0.000 0.000 0.302 373 I C -2.922 173.205 176.117 0.016 0.000 1.188 373 I CA -2.850 58.427 61.300 -0.038 0.000 1.014 373 I CB 2.280 40.352 38.000 0.120 0.000 1.242 373 I HN 0.226 nan 8.210 nan 0.000 0.430 374 P HA 0.287 nan 4.420 nan 0.000 0.274 374 P C -0.927 176.406 177.300 0.055 0.000 1.231 374 P CA -0.324 62.779 63.100 0.006 0.000 0.790 374 P CB 0.806 32.470 31.700 -0.060 0.000 0.951 375 L N 3.312 124.524 121.223 -0.018 0.000 2.529 375 L HA 0.394 4.734 4.340 0.000 0.000 0.246 375 L C -2.753 173.917 176.870 -0.334 0.000 1.394 375 L CA -2.025 52.796 54.840 -0.033 0.000 0.906 375 L CB 1.329 43.526 42.059 0.230 0.000 1.170 375 L HN 0.196 nan 8.230 nan 0.000 0.501 376 P HA 0.222 nan 4.420 nan 0.000 0.272 376 P C -2.526 174.470 177.300 -0.507 0.000 1.240 376 P CA -0.995 61.387 63.100 -1.196 0.000 0.791 376 P CB -0.072 30.630 31.700 -1.663 0.000 0.978 377 P HA -0.026 nan 4.420 nan 0.000 0.269 377 P C 0.870 178.051 177.300 -0.198 0.000 1.209 377 P CA -0.176 62.841 63.100 -0.138 0.000 0.776 377 P CB 0.532 32.217 31.700 -0.025 0.000 0.876 378 L N 2.598 123.727 121.223 -0.157 0.000 2.021 378 L HA -0.248 4.092 4.340 0.000 0.000 0.215 378 L C 2.326 179.112 176.870 -0.141 0.000 1.074 378 L CA 2.241 56.988 54.840 -0.155 0.000 0.760 378 L CB -1.409 40.588 42.059 -0.103 0.000 0.889 378 L HN 0.367 nan 8.230 nan 0.000 0.433 379 E N -0.141 120.003 120.200 -0.093 0.000 2.118 379 E HA -0.286 4.064 4.350 0.000 0.000 0.195 379 E C 2.183 178.738 176.600 -0.074 0.000 0.992 379 E CA 1.777 58.138 56.400 -0.065 0.000 0.804 379 E CB -0.234 29.443 29.700 -0.038 0.000 0.741 379 E HN 0.681 nan 8.360 nan 0.000 0.458 380 E N -0.465 119.683 120.200 -0.088 0.000 2.152 380 E HA -0.187 4.163 4.350 0.000 0.000 0.192 380 E C 2.022 178.498 176.600 -0.206 0.000 0.983 380 E CA 0.772 57.134 56.400 -0.063 0.000 0.818 380 E CB 0.018 29.763 29.700 0.075 0.000 0.758 380 E HN 0.379 nan 8.360 nan 0.000 0.467 381 Q N 0.315 119.861 119.800 -0.423 0.000 2.096 381 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 381 Q C 2.090 177.964 176.000 -0.210 0.000 0.982 381 Q CA 1.638 57.022 55.803 -0.699 0.000 0.850 381 Q CB -0.002 28.284 28.738 -0.752 0.000 0.901 381 Q HN 0.144 nan 8.270 nan 0.000 0.422 382 K N 0.433 120.769 120.400 -0.106 0.000 2.025 382 K HA -0.143 4.177 4.320 0.000 0.000 0.207 382 K C 2.207 178.822 176.600 0.024 0.000 1.049 382 K CA 1.182 57.468 56.287 -0.002 0.000 0.933 382 K CB -0.023 32.475 32.500 -0.003 0.000 0.714 382 K HN 0.221 nan 8.250 nan 0.000 0.438 383 Q N 0.643 120.444 119.800 0.001 0.000 2.061 383 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 383 Q C 2.242 178.266 176.000 0.040 0.000 0.984 383 Q CA 1.407 57.222 55.803 0.019 0.000 0.846 383 Q CB -0.231 28.513 28.738 0.010 0.000 0.902 383 Q HN 0.360 nan 8.270 nan 0.000 0.421 384 I N 0.741 121.350 120.570 0.065 0.000 2.208 384 I HA -0.284 3.886 4.170 0.000 0.000 0.245 384 I C 2.458 178.626 176.117 0.084 0.000 1.097 384 I CA 1.033 62.402 61.300 0.115 0.000 1.363 384 I CB -0.437 37.722 38.000 0.265 0.000 1.051 384 I HN 0.149 nan 8.210 nan 0.000 0.413 385 A N 0.697 123.611 122.820 0.158 0.000 1.898 385 A HA -0.249 4.072 4.320 0.000 0.000 0.216 385 A C 2.271 179.904 177.584 0.083 0.000 1.181 385 A CA 1.907 54.042 52.037 0.163 0.000 0.620 385 A CB -0.416 18.754 19.000 0.283 0.000 0.819 385 A HN 0.255 nan 8.150 nan 0.000 0.442 386 K N 0.443 120.889 120.400 0.077 0.000 2.026 386 K HA -0.038 4.283 4.320 0.000 0.000 0.208 386 K C 1.616 178.227 176.600 0.018 0.000 1.048 386 K CA 1.633 57.957 56.287 0.063 0.000 0.929 386 K CB -0.585 31.947 32.500 0.054 0.000 0.713 386 K HN 0.502 nan 8.250 nan 0.000 0.439 387 I N 0.232 120.796 120.570 -0.010 0.000 2.127 387 I HA -0.293 3.877 4.170 0.000 0.000 0.241 387 I C 1.834 177.891 176.117 -0.101 0.000 1.075 387 I CA 0.904 62.181 61.300 -0.039 0.000 1.334 387 I CB -0.352 37.627 38.000 -0.035 0.000 1.040 387 I HN 0.128 nan 8.210 nan 0.000 0.405 388 L N 0.360 121.448 121.223 -0.226 0.000 2.079 388 L HA -0.216 4.124 4.340 0.000 0.000 0.210 388 L C 2.767 179.482 176.870 -0.259 0.000 1.081 388 L CA 1.909 56.490 54.840 -0.430 0.000 0.752 388 L CB -1.391 40.010 42.059 -1.097 0.000 0.896 388 L HN 0.264 nan 8.230 nan 0.000 0.433 389 S N -1.810 113.835 115.700 -0.092 0.000 2.383 389 S HA -0.185 4.286 4.470 0.000 0.000 0.227 389 S C 2.367 177.006 174.600 0.064 0.000 1.026 389 S CA 1.611 59.876 58.200 0.107 0.000 0.981 389 S CB -0.214 63.097 63.200 0.186 0.000 0.818 389 S HN 0.441 nan 8.310 nan 0.000 0.472 390 S N 0.332 116.048 115.700 0.027 0.000 2.356 390 S HA -0.097 4.373 4.470 0.000 0.000 0.223 390 S C 2.007 176.616 174.600 0.015 0.000 1.032 390 S CA 1.560 59.776 58.200 0.026 0.000 1.005 390 S CB -0.707 62.501 63.200 0.014 0.000 0.867 390 S HN 0.698 nan 8.310 nan 0.000 0.449 391 V N 0.497 120.406 119.914 -0.009 0.000 2.453 391 V HA -0.071 4.049 4.120 0.000 0.000 0.247 391 V C 1.882 177.983 176.094 0.012 0.000 1.048 391 V CA 2.324 64.620 62.300 -0.006 0.000 1.049 391 V CB -0.980 30.828 31.823 -0.025 0.000 0.672 391 V HN 0.285 nan 8.190 nan 0.000 0.457 392 D N 0.667 121.081 120.400 0.022 0.000 2.149 392 D HA -0.195 4.445 4.640 0.000 0.000 0.198 392 D C 2.078 178.413 176.300 0.058 0.000 0.990 392 D CA 2.033 56.066 54.000 0.056 0.000 0.839 392 D CB -0.177 40.688 40.800 0.107 0.000 0.948 392 D HN 0.560 nan 8.370 nan 0.000 0.460 393 K N 0.602 121.038 120.400 0.059 0.000 2.057 393 K HA -0.001 4.319 4.320 0.000 0.000 0.206 393 K C 2.021 178.647 176.600 0.042 0.000 1.050 393 K CA 1.108 57.430 56.287 0.058 0.000 0.935 393 K CB -0.375 32.161 32.500 0.060 0.000 0.715 393 K HN -0.139 nan 8.250 nan 0.000 0.439 394 S N 0.323 116.043 115.700 0.033 0.000 2.382 394 S HA -0.056 4.414 4.470 0.000 0.000 0.228 394 S C 1.830 176.445 174.600 0.026 0.000 1.027 394 S CA 1.434 59.649 58.200 0.026 0.000 0.991 394 S CB -0.295 62.916 63.200 0.019 0.000 0.823 394 S HN 0.297 nan 8.310 nan 0.000 0.469 395 I N 1.033 121.620 120.570 0.028 0.000 2.353 395 I HA -0.087 4.083 4.170 0.000 0.000 0.248 395 I C 2.637 178.773 176.117 0.032 0.000 1.119 395 I CA 0.867 62.184 61.300 0.028 0.000 1.417 395 I CB -0.219 37.798 38.000 0.029 0.000 1.078 395 I HN 0.171 nan 8.210 nan 0.000 0.421 396 E N 1.020 121.243 120.200 0.038 0.000 2.077 396 E HA -0.175 4.175 4.350 0.000 0.000 0.193 396 E C 2.342 178.962 176.600 0.033 0.000 0.989 396 E CA 1.230 57.653 56.400 0.039 0.000 0.800 396 E CB -0.206 29.523 29.700 0.048 0.000 0.746 396 E HN 0.469 nan 8.360 nan 0.000 0.452 397 L N 0.650 121.892 121.223 0.032 0.000 2.083 397 L HA -0.202 4.138 4.340 0.000 0.000 0.209 397 L C 2.534 179.419 176.870 0.024 0.000 1.083 397 L CA 1.084 55.941 54.840 0.027 0.000 0.752 397 L CB -0.366 41.709 42.059 0.026 0.000 0.899 397 L HN -0.013 nan 8.230 nan 0.000 0.433 398 K N 0.507 120.921 120.400 0.024 0.000 2.057 398 K HA -0.133 4.187 4.320 0.000 0.000 0.206 398 K C 2.065 178.679 176.600 0.022 0.000 1.050 398 K CA 1.255 57.554 56.287 0.021 0.000 0.935 398 K CB -0.173 32.340 32.500 0.020 0.000 0.715 398 K HN 0.328 nan 8.250 nan 0.000 0.439 399 K N 0.923 121.338 120.400 0.024 0.000 2.063 399 K HA -0.175 4.145 4.320 0.000 0.000 0.208 399 K C 2.290 178.903 176.600 0.022 0.000 1.048 399 K CA 1.412 57.713 56.287 0.023 0.000 0.928 399 K CB -0.079 32.437 32.500 0.026 0.000 0.713 399 K HN 0.244 nan 8.250 nan 0.000 0.442 400 Q N 0.643 120.457 119.800 0.023 0.000 2.167 400 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 400 Q C 2.049 178.060 176.000 0.019 0.000 0.970 400 Q CA 1.148 56.964 55.803 0.021 0.000 0.855 400 Q CB 0.021 28.773 28.738 0.023 0.000 0.911 400 Q HN 0.207 nan 8.270 nan 0.000 0.438 401 K N 1.210 121.621 120.400 0.019 0.000 2.147 401 K HA -0.189 4.131 4.320 0.000 0.000 0.205 401 K C 2.023 178.633 176.600 0.017 0.000 1.049 401 K CA 1.107 57.404 56.287 0.017 0.000 0.936 401 K CB 0.073 32.584 32.500 0.017 0.000 0.722 401 K HN -0.028 nan 8.250 nan 0.000 0.446 402 K N 0.895 121.305 120.400 0.018 0.000 2.062 402 K HA -0.142 4.179 4.320 0.000 0.000 0.205 402 K C 1.579 178.189 176.600 0.017 0.000 1.051 402 K CA 1.507 57.804 56.287 0.018 0.000 0.941 402 K CB 0.072 32.584 32.500 0.020 0.000 0.719 402 K HN 0.221 nan 8.250 nan 0.000 0.440 403 E N 0.667 120.877 120.200 0.016 0.000 2.110 403 E HA -0.213 4.137 4.350 0.000 0.000 0.193 403 E C 2.018 178.625 176.600 0.011 0.000 0.988 403 E CA 1.107 57.515 56.400 0.014 0.000 0.804 403 E CB -0.004 29.705 29.700 0.014 0.000 0.745 403 E HN 0.260 nan 8.360 nan 0.000 0.458 404 K N 0.743 121.150 120.400 0.012 0.000 2.148 404 K HA -0.142 4.178 4.320 0.000 0.000 0.204 404 K C 2.078 178.682 176.600 0.008 0.000 1.050 404 K CA 0.558 56.850 56.287 0.010 0.000 0.942 404 K CB 0.051 32.558 32.500 0.011 0.000 0.724 404 K HN 0.025 nan 8.250 nan 0.000 0.446 405 L N 1.512 122.741 121.223 0.010 0.000 2.156 405 L HA -0.078 4.262 4.340 0.000 0.000 0.208 405 L C 1.960 178.835 176.870 0.008 0.000 1.095 405 L CA 1.540 56.386 54.840 0.009 0.000 0.770 405 L CB -0.219 41.848 42.059 0.013 0.000 0.914 405 L HN 0.198 nan 8.230 nan 0.000 0.439 406 Q N -1.113 118.693 119.800 0.011 0.000 2.123 406 Q HA -0.128 4.212 4.340 0.000 0.000 0.199 406 Q C 2.228 178.230 176.000 0.003 0.000 0.966 406 Q CA 1.260 57.070 55.803 0.011 0.000 0.845 406 Q CB -0.066 28.680 28.738 0.013 0.000 0.907 406 Q HN 0.453 nan 8.270 nan 0.000 0.439 407 R N -0.147 120.353 120.500 0.001 0.000 2.115 407 R HA -0.038 4.302 4.340 0.000 0.000 0.226 407 R C 2.115 178.410 176.300 -0.009 0.000 1.100 407 R CA 1.101 57.199 56.100 -0.004 0.000 0.980 407 R CB -0.151 30.148 30.300 -0.001 0.000 0.875 407 R HN 0.243 nan 8.270 nan 0.000 0.445 408 M N 1.197 120.792 119.600 -0.007 0.000 2.175 408 M HA -0.136 4.344 4.480 0.000 0.000 0.264 408 M C 2.171 178.458 176.300 -0.022 0.000 1.063 408 M CA 1.647 56.938 55.300 -0.014 0.000 1.119 408 M CB 0.045 32.640 32.600 -0.009 0.000 1.377 408 M HN -0.146 nan 8.290 nan 0.000 0.415 409 K N -0.009 120.382 120.400 -0.016 0.000 2.057 409 K HA -0.245 4.075 4.320 0.000 0.000 0.207 409 K C 2.127 178.710 176.600 -0.029 0.000 1.049 409 K CA 1.712 57.986 56.287 -0.022 0.000 0.931 409 K CB -0.171 32.328 32.500 -0.000 0.000 0.714 409 K HN 0.351 nan 8.250 nan 0.000 0.440 410 K N 1.114 121.502 120.400 -0.020 0.000 2.057 410 K HA -0.194 4.126 4.320 0.000 0.000 0.207 410 K C 2.179 178.758 176.600 -0.034 0.000 1.049 410 K CA 1.648 57.919 56.287 -0.025 0.000 0.931 410 K CB -0.046 32.441 32.500 -0.021 0.000 0.714 410 K HN 0.040 nan 8.250 nan 0.000 0.440 411 K N 0.639 121.019 120.400 -0.033 0.000 2.097 411 K HA -0.106 4.214 4.320 0.000 0.000 0.205 411 K C 1.964 178.532 176.600 -0.053 0.000 1.050 411 K CA 1.378 57.642 56.287 -0.039 0.000 0.938 411 K CB -0.036 32.444 32.500 -0.034 0.000 0.718 411 K HN 0.192 nan 8.250 nan 0.000 0.442 412 I N 0.591 121.125 120.570 -0.061 0.000 2.439 412 I HA -0.219 3.951 4.170 0.000 0.000 0.251 412 I C 2.423 178.494 176.117 -0.077 0.000 1.139 412 I CA 0.801 62.051 61.300 -0.084 0.000 1.438 412 I CB -0.068 37.879 38.000 -0.088 0.000 1.085 412 I HN 0.242 nan 8.210 nan 0.000 0.427 413 M N 0.169 119.729 119.600 -0.065 0.000 2.175 413 M HA -0.213 4.267 4.480 0.000 0.000 0.264 413 M C 2.262 178.539 176.300 -0.038 0.000 1.063 413 M CA 1.663 56.929 55.300 -0.058 0.000 1.119 413 M CB -0.257 32.313 32.600 -0.050 0.000 1.377 413 M HN 0.119 nan 8.290 nan 0.000 0.415 414 E N 1.074 121.249 120.200 -0.042 0.000 2.077 414 E HA -0.157 4.193 4.350 0.000 0.000 0.193 414 E C 1.697 178.278 176.600 -0.031 0.000 0.989 414 E CA 1.551 57.929 56.400 -0.037 0.000 0.800 414 E CB -0.435 29.240 29.700 -0.042 0.000 0.746 414 E HN 0.492 nan 8.360 nan 0.000 0.452 415 L N -0.313 120.882 121.223 -0.046 0.000 2.056 415 L HA -0.106 4.234 4.340 0.000 0.000 0.207 415 L C 2.203 179.058 176.870 -0.026 0.000 1.078 415 L CA 0.517 55.324 54.840 -0.054 0.000 0.749 415 L CB -0.365 41.637 42.059 -0.094 0.000 0.901 415 L HN 0.247 nan 8.230 nan 0.000 0.433 416 L N -0.576 120.642 121.223 -0.008 0.000 2.162 416 L HA -0.067 4.273 4.340 0.000 0.000 0.205 416 L C 2.270 179.259 176.870 0.198 0.000 1.086 416 L CA 1.441 56.325 54.840 0.075 0.000 0.778 416 L CB -0.907 41.186 42.059 0.057 0.000 0.928 416 L HN 0.267 nan 8.230 nan 0.000 0.446 417 L N -0.437 120.871 121.223 0.142 0.000 2.551 417 L HA -0.056 4.284 4.340 0.000 0.000 0.228 417 L C 1.216 178.230 176.870 0.240 0.000 1.153 417 L CA 0.435 55.391 54.840 0.194 0.000 0.851 417 L CB -0.660 41.430 42.059 0.051 0.000 0.959 417 L HN 0.438 nan 8.230 nan 0.000 0.451 418 T N -5.500 109.150 114.554 0.160 0.000 2.762 418 T HA 0.438 4.788 4.350 0.000 0.000 0.272 418 T C 1.189 175.876 174.700 -0.021 0.000 0.982 418 T CA -0.039 62.120 62.100 0.098 0.000 1.013 418 T CB 1.439 70.314 68.868 0.010 0.000 1.309 418 T HN -0.010 nan 8.240 nan 0.000 0.572 419 G N 0.145 108.848 108.800 -0.162 0.000 2.404 419 G HA2 -0.113 3.847 3.960 0.000 0.000 0.215 419 G HA3 -0.113 3.847 3.960 0.000 0.000 0.215 419 G C 1.304 176.076 174.900 -0.215 0.000 1.174 419 G CA 1.049 45.945 45.100 -0.341 0.000 0.780 419 G HN 0.873 nan 8.290 nan 0.000 0.537 420 K N -0.887 119.437 120.400 -0.126 0.000 2.170 420 K HA -0.239 4.081 4.320 0.000 0.000 0.217 420 K C 0.483 177.032 176.600 -0.085 0.000 0.877 420 K CA 1.890 58.123 56.287 -0.090 0.000 0.997 420 K CB -0.651 31.808 32.500 -0.068 0.000 0.964 420 K HN 0.244 nan 8.250 nan 0.000 0.519 421 V N 0.975 120.842 119.914 -0.079 0.000 2.604 421 V HA 0.318 4.438 4.120 0.000 0.000 0.305 421 V C -0.402 175.680 176.094 -0.020 0.000 1.043 421 V CA -0.969 61.292 62.300 -0.065 0.000 0.888 421 V CB 1.861 33.605 31.823 -0.131 0.000 0.995 421 V HN 0.228 nan 8.190 nan 0.000 0.429 422 R N 2.420 122.940 120.500 0.032 0.000 2.732 422 R HA 0.754 5.094 4.340 0.000 0.000 0.278 422 R C -1.170 175.261 176.300 0.219 0.000 0.976 422 R CA -0.755 55.415 56.100 0.116 0.000 0.963 422 R CB 2.287 32.626 30.300 0.065 0.000 1.150 422 R HN 0.457 nan 8.270 nan 0.000 0.478 423 V N 2.265 122.334 119.914 0.259 0.000 2.472 423 V HA 0.248 4.368 4.120 0.000 0.000 0.290 423 V C 0.323 176.537 176.094 0.201 0.000 1.037 423 V CA -0.889 61.591 62.300 0.301 0.000 0.908 423 V CB 1.511 33.504 31.823 0.283 0.000 0.985 423 V HN 0.536 nan 8.190 nan 0.000 0.454 424 K N 3.230 123.727 120.400 0.163 0.000 2.379 424 K HA 0.408 4.728 4.320 0.000 0.000 0.284 424 K C 0.361 177.011 176.600 0.083 0.000 1.044 424 K CA -0.060 56.286 56.287 0.098 0.000 0.974 424 K CB 0.568 33.101 32.500 0.055 0.000 0.962 424 K HN 0.951 nan 8.250 nan 0.000 0.474 425 T N 0.000 114.597 114.554 0.071 0.000 3.816 425 T HA 0.000 4.350 4.350 0.000 0.000 0.228 425 T CA 0.000 62.133 62.100 0.055 0.000 1.349 425 T CB 0.000 68.902 68.868 0.056 0.000 0.612 425 T HN 0.000 nan 8.240 nan 0.000 0.658