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 3iwi_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHAAA VSPGALDAEA YGVKSTIEDM ARWVQSNLKP LDINEKTLQQ DATA SEQUENCE GIQLAQSRYW QTGDMYQGLG WEMLDWPVNP DSIXXXXXXX IALAARPVKA DATA SEQUENCE ITPPTPAVRA SWVHKTGATG GFGSYVAFIP EKELGIVMLA NKNYPNPARV DATA SEQUENCE DAAWQILNAL Q 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.492 177.584 -0.154 0.000 1.274 4 A CA 0.000 51.954 52.037 -0.138 0.000 0.836 4 A CB 0.000 18.863 19.000 -0.228 0.000 0.831 5 P HA 0.015 nan 4.420 nan 0.000 0.263 5 P C 0.674 177.894 177.300 -0.134 0.000 1.168 5 P CA 0.462 63.449 63.100 -0.188 0.000 0.759 5 P CB 0.481 32.012 31.700 -0.281 0.000 0.782 6 Q N 2.195 121.954 119.800 -0.068 0.000 2.197 6 Q HA -0.286 4.044 4.340 -0.016 0.000 0.207 6 Q C 1.972 177.945 176.000 -0.043 0.000 0.984 6 Q CA 1.588 57.374 55.803 -0.028 0.000 0.869 6 Q CB -0.013 28.716 28.738 -0.016 0.000 0.906 6 Q HN 0.517 nan 8.270 nan 0.000 0.426 7 Q N 0.130 119.873 119.800 -0.094 0.000 2.050 7 Q HA -0.187 4.144 4.340 -0.016 0.000 0.202 7 Q C 2.007 177.920 176.000 -0.144 0.000 0.980 7 Q CA 1.530 57.265 55.803 -0.112 0.000 0.840 7 Q CB -0.112 28.541 28.738 -0.143 0.000 0.898 7 Q HN 0.506 nan 8.270 nan 0.000 0.424 8 I N 1.292 121.726 120.570 -0.227 0.000 2.179 8 I HA -0.302 3.859 4.170 -0.016 0.000 0.242 8 I C 1.974 178.046 176.117 -0.076 0.000 1.088 8 I CA 0.980 62.150 61.300 -0.216 0.000 1.357 8 I CB -0.568 37.227 38.000 -0.341 0.000 1.051 8 I HN 0.267 nan 8.210 nan 0.000 0.409 9 N N 1.188 119.920 118.700 0.053 0.000 2.036 9 N HA -0.211 4.520 4.740 -0.016 0.000 0.195 9 N C 1.461 177.061 175.510 0.150 0.000 1.037 9 N CA 1.724 54.908 53.050 0.225 0.000 0.855 9 N CB -0.590 38.054 38.487 0.262 0.000 1.033 9 N HN 0.357 nan 8.380 nan 0.000 0.423 10 D N 0.386 120.827 120.400 0.068 0.000 2.117 10 D HA -0.066 4.565 4.640 -0.016 0.000 0.198 10 D C 2.032 178.343 176.300 0.019 0.000 0.982 10 D CA 0.300 54.337 54.000 0.062 0.000 0.828 10 D CB -0.367 40.450 40.800 0.028 0.000 0.967 10 D HN 0.161 nan 8.370 nan 0.000 0.464 11 I N 0.575 121.121 120.570 -0.040 0.000 2.226 11 I HA -0.213 3.948 4.170 -0.016 0.000 0.245 11 I C 2.131 178.192 176.117 -0.094 0.000 1.100 11 I CA 0.888 62.154 61.300 -0.056 0.000 1.374 11 I CB -0.096 37.863 38.000 -0.067 0.000 1.057 11 I HN -0.191 nan 8.210 nan 0.000 0.413 12 V N 0.612 120.401 119.914 -0.208 0.000 2.261 12 V HA -0.318 3.793 4.120 -0.016 0.000 0.246 12 V C 2.572 178.521 176.094 -0.243 0.000 1.047 12 V CA 2.177 64.258 62.300 -0.365 0.000 1.015 12 V CB -1.059 30.192 31.823 -0.954 0.000 0.642 12 V HN 0.468 nan 8.190 nan 0.000 0.446 13 H N 0.344 119.381 119.070 -0.056 0.000 2.353 13 H HA -0.062 4.485 4.556 -0.016 0.000 0.300 13 H C 2.550 177.903 175.328 0.042 0.000 1.090 13 H CA 1.644 57.751 56.048 0.099 0.000 1.327 13 H CB -0.084 29.757 29.762 0.132 0.000 1.383 13 H HN 0.367 nan 8.280 nan 0.000 0.508 14 R N -0.278 120.290 120.500 0.115 0.000 2.189 14 R HA -0.060 4.271 4.340 -0.016 0.000 0.223 14 R C 2.003 178.312 176.300 0.016 0.000 1.092 14 R CA 1.384 57.519 56.100 0.059 0.000 0.989 14 R CB 0.093 30.419 30.300 0.043 0.000 0.876 14 R HN 0.216 nan 8.270 nan 0.000 0.457 15 T N 0.475 115.020 114.554 -0.015 0.000 2.953 15 T HA 0.098 4.438 4.350 -0.016 0.000 0.247 15 T C 1.718 176.364 174.700 -0.091 0.000 1.029 15 T CA 0.398 62.479 62.100 -0.032 0.000 1.144 15 T CB 0.202 69.058 68.868 -0.021 0.000 0.870 15 T HN -0.005 nan 8.240 nan 0.000 0.446 16 I N 1.877 122.346 120.570 -0.168 0.000 2.406 16 I HA -0.051 4.110 4.170 -0.016 0.000 0.249 16 I C 2.567 178.436 176.117 -0.413 0.000 1.122 16 I CA 1.220 62.298 61.300 -0.370 0.000 1.431 16 I CB -1.788 35.806 38.000 -0.677 0.000 1.087 16 I HN 0.227 nan 8.210 nan 0.000 0.424 17 T N 2.456 116.872 114.554 -0.230 0.000 2.635 17 T HA -0.104 4.237 4.350 -0.016 0.000 0.267 17 T C -0.269 174.353 174.700 -0.130 0.000 1.040 17 T CA 1.900 63.914 62.100 -0.143 0.000 1.156 17 T CB -1.310 67.594 68.868 0.060 0.000 0.863 17 T HN 0.231 nan 8.240 nan 0.000 0.430 18 P HA 0.013 nan 4.420 nan 0.000 0.217 18 P C 1.644 178.882 177.300 -0.103 0.000 1.150 18 P CA 0.467 63.526 63.100 -0.069 0.000 0.832 18 P CB -0.184 31.494 31.700 -0.036 0.000 0.787 19 L N -0.466 120.672 121.223 -0.141 0.000 2.012 19 L HA -0.167 4.164 4.340 -0.016 0.000 0.210 19 L C 2.198 178.920 176.870 -0.245 0.000 1.073 19 L CA 1.882 56.617 54.840 -0.175 0.000 0.748 19 L CB -1.213 40.733 42.059 -0.189 0.000 0.891 19 L HN -0.140 nan 8.230 nan 0.000 0.431 20 I N -0.644 119.751 120.570 -0.293 0.000 2.226 20 I HA -0.288 3.873 4.170 -0.016 0.000 0.245 20 I C 2.407 178.424 176.117 -0.167 0.000 1.100 20 I CA 1.440 62.574 61.300 -0.277 0.000 1.374 20 I CB -0.344 37.461 38.000 -0.325 0.000 1.057 20 I HN 0.379 nan 8.210 nan 0.000 0.413 21 E N 0.440 120.566 120.200 -0.124 0.000 2.031 21 E HA -0.282 4.058 4.350 -0.016 0.000 0.193 21 E C 2.248 178.807 176.600 -0.067 0.000 0.994 21 E CA 1.312 57.669 56.400 -0.072 0.000 0.800 21 E CB -0.132 29.539 29.700 -0.048 0.000 0.752 21 E HN 0.526 nan 8.360 nan 0.000 0.447 22 Q N -0.023 119.733 119.800 -0.073 0.000 2.119 22 Q HA -0.134 4.197 4.340 -0.016 0.000 0.201 22 Q C 1.918 177.886 176.000 -0.053 0.000 0.972 22 Q CA 0.901 56.673 55.803 -0.051 0.000 0.847 22 Q CB 0.179 28.893 28.738 -0.040 0.000 0.903 22 Q HN 0.197 nan 8.270 nan 0.000 0.433 23 Q N 0.007 119.748 119.800 -0.099 0.000 2.319 23 Q HA 0.041 4.371 4.340 -0.016 0.000 0.202 23 Q C -0.287 175.663 176.000 -0.083 0.000 0.896 23 Q CA 0.189 55.935 55.803 -0.095 0.000 0.942 23 Q CB 0.742 29.348 28.738 -0.220 0.000 1.083 23 Q HN 0.166 nan 8.270 nan 0.000 0.510 24 K N 0.528 120.878 120.400 -0.083 0.000 3.148 24 K HA -0.189 4.122 4.320 -0.016 0.000 0.267 24 K C -0.335 176.226 176.600 -0.065 0.000 0.996 24 K CA 0.475 56.725 56.287 -0.061 0.000 0.737 24 K CB -2.505 29.973 32.500 -0.036 0.000 1.308 24 K HN 0.347 nan 8.250 nan 0.000 0.470 25 I N 1.438 121.944 120.570 -0.106 0.000 2.452 25 I HA 0.006 4.166 4.170 -0.016 0.000 0.287 25 I C -0.736 175.375 176.117 -0.010 0.000 1.079 25 I CA -1.888 59.363 61.300 -0.082 0.000 1.387 25 I CB 0.743 38.622 38.000 -0.201 0.000 1.404 25 I HN -0.023 nan 8.210 nan 0.000 0.522 26 P HA 0.010 nan 4.420 nan 0.000 0.217 26 P C 0.336 177.742 177.300 0.177 0.000 1.151 26 P CA 0.471 63.590 63.100 0.032 0.000 0.828 26 P CB 0.321 31.941 31.700 -0.134 0.000 0.788 27 G N -1.277 107.662 108.800 0.233 0.000 2.733 27 G HA2 0.661 4.611 3.960 -0.016 0.000 0.297 27 G HA3 0.661 4.611 3.960 -0.016 0.000 0.297 27 G C -1.972 173.169 174.900 0.402 0.000 1.422 27 G CA -0.353 44.950 45.100 0.338 0.000 0.942 27 G HN 0.027 nan 8.290 nan 0.000 0.510 28 M N 1.236 121.103 119.600 0.446 0.000 2.413 28 M HA 0.726 5.196 4.480 -0.016 0.000 0.287 28 M C -1.355 175.251 176.300 0.509 0.000 1.186 28 M CA -0.519 55.006 55.300 0.374 0.000 0.927 28 M CB 2.281 34.983 32.600 0.172 0.000 1.715 28 M HN 1.054 nan 8.290 nan 0.000 0.478 29 A N 3.372 126.357 122.820 0.276 0.000 2.371 29 A HA 0.882 5.193 4.320 -0.016 0.000 0.311 29 A C -1.713 176.065 177.584 0.324 0.000 1.068 29 A CA -0.626 51.613 52.037 0.337 0.000 0.744 29 A CB 1.735 20.892 19.000 0.261 0.000 1.239 29 A HN 0.620 nan 8.150 nan 0.000 0.435 30 V N 0.921 121.124 119.914 0.482 0.000 2.709 30 V HA 0.785 4.895 4.120 -0.016 0.000 0.308 30 V C 0.137 176.518 176.094 0.477 0.000 1.062 30 V CA -0.282 62.286 62.300 0.446 0.000 0.901 30 V CB 1.779 33.895 31.823 0.488 0.000 1.003 30 V HN 1.383 nan 8.190 nan 0.000 0.425 31 A N 3.977 127.014 122.820 0.362 0.000 2.343 31 A HA 0.884 5.195 4.320 -0.016 0.000 0.316 31 A C -0.992 176.718 177.584 0.210 0.000 1.104 31 A CA -0.560 51.640 52.037 0.272 0.000 0.768 31 A CB 1.676 20.820 19.000 0.240 0.000 1.213 31 A HN 0.669 nan 8.150 nan 0.000 0.456 32 V N 3.311 123.356 119.914 0.218 0.000 2.417 32 V HA 0.368 4.479 4.120 -0.016 0.000 0.291 32 V C -0.716 175.475 176.094 0.161 0.000 1.024 32 V CA -0.273 62.147 62.300 0.200 0.000 0.861 32 V CB 1.307 33.279 31.823 0.249 0.000 0.985 32 V HN 0.711 nan 8.190 nan 0.000 0.436 33 I N 5.770 126.400 120.570 0.101 0.000 2.312 33 I HA 0.377 4.538 4.170 -0.016 0.000 0.290 33 I C -0.722 175.488 176.117 0.156 0.000 1.008 33 I CA -0.189 61.145 61.300 0.058 0.000 1.226 33 I CB 0.755 38.726 38.000 -0.048 0.000 1.371 33 I HN 0.601 nan 8.210 nan 0.000 0.468 34 Y N 5.330 125.686 120.300 0.092 0.000 2.346 34 Y HA 0.340 4.880 4.550 -0.016 0.000 0.332 34 Y C 0.260 176.208 175.900 0.081 0.000 0.985 34 Y CA -0.898 57.262 58.100 0.099 0.000 1.112 34 Y CB 1.185 39.741 38.460 0.159 0.000 1.170 34 Y HN 0.676 nan 8.280 nan 0.000 0.447 35 Q N 4.654 124.178 119.800 -0.459 0.000 2.434 35 Q HA -0.287 4.044 4.340 -0.016 0.000 0.299 35 Q C 1.143 177.052 176.000 -0.152 0.000 1.286 35 Q CA 1.313 56.910 55.803 -0.344 0.000 0.872 35 Q CB -1.485 27.011 28.738 -0.404 0.000 1.193 35 Q HN 1.379 nan 8.270 nan 0.000 0.466 36 G N -0.844 107.881 108.800 -0.124 0.000 2.284 36 G HA2 -0.345 3.606 3.960 -0.016 0.000 0.247 36 G HA3 -0.345 3.606 3.960 -0.016 0.000 0.247 36 G C 0.128 174.965 174.900 -0.105 0.000 1.012 36 G CA 0.533 45.566 45.100 -0.111 0.000 0.618 36 G HN 0.289 nan 8.290 nan 0.000 0.521 37 K N 1.999 122.346 120.400 -0.088 0.000 2.143 37 K HA 0.508 4.819 4.320 -0.016 0.000 0.272 37 K C -2.481 173.899 176.600 -0.367 0.000 1.001 37 K CA -1.711 54.450 56.287 -0.211 0.000 0.915 37 K CB 2.131 34.501 32.500 -0.217 0.000 1.047 37 K HN 0.126 nan 8.250 nan 0.000 0.458 38 P HA 0.194 nan 4.420 nan 0.000 0.288 38 P C -1.500 175.143 177.300 -1.096 0.000 1.267 38 P CA -0.385 62.331 63.100 -0.640 0.000 0.815 38 P CB 0.596 31.960 31.700 -0.560 0.000 0.989 39 Y N 1.315 121.313 120.300 -0.503 0.000 2.361 39 Y HA 0.435 4.975 4.550 -0.016 0.000 0.337 39 Y C -0.102 175.454 175.900 -0.574 0.000 0.965 39 Y CA -0.597 57.216 58.100 -0.478 0.000 1.091 39 Y CB 1.732 40.096 38.460 -0.161 0.000 1.182 39 Y HN 0.280 nan 8.280 nan 0.000 0.450 40 Y N 2.622 122.757 120.300 -0.274 0.000 2.446 40 Y HA 0.694 5.234 4.550 -0.015 0.000 0.338 40 Y C -0.944 174.539 175.900 -0.695 0.000 1.055 40 Y CA -1.631 56.317 58.100 -0.253 0.000 1.101 40 Y CB 1.307 39.684 38.460 -0.137 0.000 1.221 40 Y HN 0.384 nan 8.280 nan 0.000 0.460 41 F N 0.107 120.116 119.950 0.098 0.000 2.581 41 F HA 0.658 5.176 4.527 -0.016 0.000 0.311 41 F C -0.390 175.213 175.800 -0.329 0.000 1.113 41 F CA -0.962 56.885 58.000 -0.255 0.000 0.935 41 F CB 2.437 41.208 39.000 -0.382 0.000 1.232 41 F HN 0.405 nan 8.300 nan 0.000 0.445 42 T N -1.462 112.838 114.554 -0.423 0.000 2.909 42 T HA 0.660 5.001 4.350 -0.016 0.000 0.299 42 T C -1.546 172.960 174.700 -0.323 0.000 1.073 42 T CA -0.817 61.191 62.100 -0.153 0.000 0.999 42 T CB 1.859 70.733 68.868 0.009 0.000 1.098 42 T HN 0.604 nan 8.240 nan 0.000 0.477 43 W N 0.325 121.710 121.300 0.141 0.000 3.127 43 W HA 0.509 5.160 4.660 -0.017 0.000 0.330 43 W C 0.818 177.371 176.519 0.057 0.000 1.187 43 W CA -0.292 57.112 57.345 0.098 0.000 1.198 43 W CB 1.784 31.308 29.460 0.107 0.000 1.408 43 W HN 1.380 nan 8.180 nan 0.000 0.529 44 G N 1.350 110.267 108.800 0.194 0.000 2.539 44 G HA2 -0.311 3.639 3.960 -0.016 0.000 0.256 44 G HA3 -0.311 3.639 3.960 -0.016 0.000 0.256 44 G C -1.737 173.050 174.900 -0.189 0.000 1.233 44 G CA -0.137 45.010 45.100 0.079 0.000 0.936 44 G HN 0.500 nan 8.290 nan 0.000 0.571 45 Y N 0.456 120.852 120.300 0.159 0.000 2.350 45 Y HA 0.608 5.150 4.550 -0.014 0.000 0.338 45 Y C 1.317 177.331 175.900 0.189 0.000 0.961 45 Y CA 0.207 58.389 58.100 0.137 0.000 1.100 45 Y CB 1.935 40.433 38.460 0.063 0.000 1.179 45 Y HN 0.846 nan 8.280 nan 0.000 0.454 46 A N 1.350 124.336 122.820 0.276 0.000 1.970 46 A HA -0.034 4.276 4.320 -0.016 0.000 0.216 46 A C 0.265 178.083 177.584 0.389 0.000 1.170 46 A CA 1.507 53.694 52.037 0.251 0.000 0.645 46 A CB 0.050 19.129 19.000 0.131 0.000 0.816 46 A HN 0.635 nan 8.150 nan 0.000 0.447 47 D N -1.249 119.404 120.400 0.420 0.000 2.479 47 D HA 0.382 5.013 4.640 -0.016 0.000 0.246 47 D C 0.570 177.055 176.300 0.308 0.000 1.336 47 D CA -0.451 53.815 54.000 0.443 0.000 0.967 47 D CB 0.657 41.699 40.800 0.403 0.000 1.275 47 D HN 0.127 nan 8.370 nan 0.000 0.577 48 I N 2.132 122.818 120.570 0.194 0.000 2.179 48 I HA -0.201 3.960 4.170 -0.016 0.000 0.242 48 I C 2.439 178.482 176.117 -0.124 0.000 1.088 48 I CA 1.267 62.490 61.300 -0.129 0.000 1.357 48 I CB -0.073 37.731 38.000 -0.327 0.000 1.051 48 I HN 0.440 nan 8.210 nan 0.000 0.409 49 A N 0.640 123.432 122.820 -0.046 0.000 1.902 49 A HA -0.180 4.131 4.320 -0.016 0.000 0.217 49 A C 2.196 179.765 177.584 -0.025 0.000 1.181 49 A CA 1.509 53.507 52.037 -0.065 0.000 0.623 49 A CB -0.364 18.584 19.000 -0.086 0.000 0.818 49 A HN 0.340 nan 8.150 nan 0.000 0.443 50 K N -0.879 119.542 120.400 0.034 0.000 2.444 50 K HA 0.100 4.410 4.320 -0.016 0.000 0.193 50 K C -0.355 176.310 176.600 0.109 0.000 1.024 50 K CA 0.238 56.566 56.287 0.069 0.000 1.077 50 K CB 0.126 32.687 32.500 0.102 0.000 0.833 50 K HN 0.434 nan 8.250 nan 0.000 0.517 51 K N 1.286 121.759 120.400 0.122 0.000 3.129 51 K HA -0.156 4.154 4.320 -0.016 0.000 0.273 51 K C -0.782 176.055 176.600 0.395 0.000 1.123 51 K CA 0.511 56.947 56.287 0.248 0.000 0.800 51 K CB -0.999 31.594 32.500 0.155 0.000 1.238 51 K HN 0.171 nan 8.250 nan 0.000 0.492 52 Q N 0.597 120.608 119.800 0.352 0.000 2.274 52 Q HA 0.246 4.577 4.340 -0.016 0.000 0.256 52 Q C -2.189 173.908 176.000 0.162 0.000 0.927 52 Q CA -1.897 54.040 55.803 0.224 0.000 0.939 52 Q CB 1.079 29.932 28.738 0.192 0.000 1.201 52 Q HN 0.107 nan 8.270 nan 0.000 0.426 53 P HA 0.103 nan 4.420 nan 0.000 0.277 53 P C -0.161 177.126 177.300 -0.022 0.000 1.240 53 P CA -0.426 62.573 63.100 -0.168 0.000 0.798 53 P CB 0.877 32.484 31.700 -0.154 0.000 0.979 54 V N 2.573 122.494 119.914 0.013 0.000 2.599 54 V HA 0.159 4.270 4.120 -0.016 0.000 0.300 54 V C 1.305 177.449 176.094 0.084 0.000 1.034 54 V CA 0.836 63.213 62.300 0.128 0.000 1.115 54 V CB -0.076 31.924 31.823 0.294 0.000 0.934 54 V HN 0.866 nan 8.190 nan 0.000 0.485 55 T N 1.507 116.111 114.554 0.083 0.000 2.858 55 T HA 0.362 4.703 4.350 -0.016 0.000 0.285 55 T C 0.494 175.219 174.700 0.041 0.000 1.052 55 T CA -0.736 61.383 62.100 0.032 0.000 1.009 55 T CB 1.613 70.476 68.868 -0.008 0.000 1.241 55 T HN 0.436 nan 8.240 nan 0.000 0.542 56 Q N -0.363 119.406 119.800 -0.052 0.000 2.500 56 Q HA 0.014 4.345 4.340 -0.016 0.000 0.213 56 Q C 1.390 177.317 176.000 -0.122 0.000 0.974 56 Q CA 0.776 56.495 55.803 -0.140 0.000 0.918 56 Q CB 0.056 28.599 28.738 -0.324 0.000 0.980 56 Q HN 0.438 nan 8.270 nan 0.000 0.505 57 Q N -0.545 119.207 119.800 -0.080 0.000 2.247 57 Q HA 0.117 4.447 4.340 -0.016 0.000 0.211 57 Q C -0.053 175.937 176.000 -0.016 0.000 0.861 57 Q CA 0.258 56.001 55.803 -0.101 0.000 0.949 57 Q CB 0.981 29.630 28.738 -0.148 0.000 1.115 57 Q HN 0.160 nan 8.270 nan 0.000 0.507 58 T N 1.721 116.300 114.554 0.041 0.000 2.888 58 T HA 0.220 4.560 4.350 -0.016 0.000 0.301 58 T C 0.423 175.141 174.700 0.029 0.000 1.001 58 T CA 0.090 62.196 62.100 0.009 0.000 1.147 58 T CB 0.454 69.306 68.868 -0.028 0.000 0.931 58 T HN 0.091 nan 8.240 nan 0.000 0.541 59 L N 4.109 125.318 121.223 -0.022 0.000 2.290 59 L HA 0.483 4.814 4.340 -0.016 0.000 0.284 59 L C -0.504 176.326 176.870 -0.068 0.000 1.078 59 L CA -0.486 54.366 54.840 0.019 0.000 0.815 59 L CB 0.382 42.417 42.059 -0.040 0.000 1.162 59 L HN 0.546 nan 8.230 nan 0.000 0.435 60 F N 0.728 120.738 119.950 0.100 0.000 2.492 60 F HA 0.353 4.872 4.527 -0.014 0.000 0.327 60 F C 0.472 176.085 175.800 -0.313 0.000 1.079 60 F CA -0.864 57.160 58.000 0.040 0.000 0.967 60 F CB 1.389 40.548 39.000 0.265 0.000 1.169 60 F HN 0.395 nan 8.300 nan 0.000 0.472 61 E N 2.676 122.409 120.200 -0.777 0.000 2.324 61 E HA 0.142 4.483 4.350 -0.016 0.000 0.271 61 E C 0.488 177.036 176.600 -0.087 0.000 1.028 61 E CA -0.040 56.072 56.400 -0.481 0.000 0.890 61 E CB 0.838 30.146 29.700 -0.653 0.000 1.004 61 E HN 0.623 nan 8.360 nan 0.000 0.431 62 L N 2.825 124.061 121.223 0.023 0.000 2.341 62 L HA 0.072 4.403 4.340 -0.016 0.000 0.214 62 L C 1.440 178.403 176.870 0.154 0.000 1.115 62 L CA 0.491 55.404 54.840 0.122 0.000 0.820 62 L CB -0.834 41.303 42.059 0.131 0.000 0.944 62 L HN 0.904 nan 8.230 nan 0.000 0.452 63 G N 0.472 109.369 108.800 0.161 0.000 2.596 63 G HA2 -0.383 3.568 3.960 -0.016 0.000 0.295 63 G HA3 -0.383 3.568 3.960 -0.016 0.000 0.295 63 G C 0.808 175.839 174.900 0.218 0.000 1.240 63 G CA 0.351 45.571 45.100 0.200 0.000 0.985 63 G HN 0.200 nan 8.290 nan 0.000 0.555 64 S N -0.128 115.677 115.700 0.175 0.000 2.500 64 S HA 0.022 4.483 4.470 -0.016 0.000 0.239 64 S C 2.406 177.084 174.600 0.129 0.000 0.989 64 S CA 1.283 59.586 58.200 0.172 0.000 0.951 64 S CB -0.135 63.121 63.200 0.094 0.000 0.759 64 S HN 0.762 nan 8.310 nan 0.000 0.523 65 V N 1.728 121.715 119.914 0.121 0.000 2.688 65 V HA -0.170 3.941 4.120 -0.016 0.000 0.256 65 V C 2.179 178.356 176.094 0.139 0.000 1.084 65 V CA 1.589 63.943 62.300 0.090 0.000 1.103 65 V CB -0.926 30.977 31.823 0.134 0.000 0.688 65 V HN 0.463 nan 8.190 nan 0.000 0.480 66 S N -0.185 115.645 115.700 0.218 0.000 2.420 66 S HA -0.259 4.202 4.470 -0.016 0.000 0.237 66 S C 1.903 176.667 174.600 0.274 0.000 1.023 66 S CA 1.439 59.820 58.200 0.301 0.000 0.991 66 S CB -0.313 63.016 63.200 0.214 0.000 0.792 66 S HN 0.651 nan 8.310 nan 0.000 0.488 67 K N 0.918 121.426 120.400 0.180 0.000 2.280 67 K HA -0.101 4.209 4.320 -0.016 0.000 0.202 67 K C 2.462 179.085 176.600 0.037 0.000 1.047 67 K CA 1.570 57.949 56.287 0.154 0.000 0.942 67 K CB -0.467 32.142 32.500 0.182 0.000 0.739 67 K HN 0.637 nan 8.250 nan 0.000 0.457 68 T N -1.174 113.284 114.554 -0.160 0.000 2.821 68 T HA -0.106 4.235 4.350 -0.016 0.000 0.267 68 T C 1.738 176.425 174.700 -0.022 0.000 1.046 68 T CA 0.830 62.663 62.100 -0.444 0.000 1.139 68 T CB -0.382 67.794 68.868 -1.154 0.000 0.871 68 T HN 0.017 nan 8.240 nan 0.000 0.454 69 F N 2.208 122.204 119.950 0.077 0.000 2.146 69 F HA 0.032 4.550 4.527 -0.015 0.000 0.298 69 F C 3.025 178.882 175.800 0.096 0.000 1.096 69 F CA 1.363 59.367 58.000 0.007 0.000 1.275 69 F CB -1.232 37.664 39.000 -0.175 0.000 1.008 69 F HN 0.136 nan 8.300 nan 0.000 0.480 70 T N -0.487 114.269 114.554 0.338 0.000 2.746 70 T HA -0.148 4.193 4.350 -0.016 0.000 0.267 70 T C 2.373 177.278 174.700 0.341 0.000 1.039 70 T CA 1.468 63.785 62.100 0.363 0.000 1.142 70 T CB -1.061 68.036 68.868 0.383 0.000 0.866 70 T HN 0.444 nan 8.240 nan 0.000 0.444 71 G N 0.918 109.883 108.800 0.275 0.000 2.421 71 G HA2 -0.170 3.781 3.960 -0.016 0.000 0.216 71 G HA3 -0.170 3.781 3.960 -0.016 0.000 0.216 71 G C 1.705 176.772 174.900 0.279 0.000 1.171 71 G CA 0.859 46.113 45.100 0.256 0.000 0.775 71 G HN 0.437 nan 8.290 nan 0.000 0.543 72 V N 0.617 120.704 119.914 0.289 0.000 2.358 72 V HA -0.100 4.011 4.120 -0.016 0.000 0.246 72 V C 2.673 178.894 176.094 0.213 0.000 1.047 72 V CA 1.526 64.005 62.300 0.298 0.000 1.035 72 V CB -0.366 31.734 31.823 0.462 0.000 0.658 72 V HN 0.345 nan 8.190 nan 0.000 0.452 73 L N 1.337 122.659 121.223 0.165 0.000 2.046 73 L HA -0.051 4.280 4.340 -0.016 0.000 0.208 73 L C 2.324 179.213 176.870 0.032 0.000 1.077 73 L CA 2.455 57.312 54.840 0.028 0.000 0.747 73 L CB -1.241 40.746 42.059 -0.118 0.000 0.896 73 L HN 0.272 nan 8.230 nan 0.000 0.432 74 G N -1.154 107.722 108.800 0.127 0.000 2.421 74 G HA2 -0.214 3.736 3.960 -0.016 0.000 0.216 74 G HA3 -0.214 3.736 3.960 -0.016 0.000 0.216 74 G C 1.537 176.542 174.900 0.174 0.000 1.171 74 G CA 0.566 45.749 45.100 0.138 0.000 0.775 74 G HN 0.592 nan 8.290 nan 0.000 0.543 75 G N 0.629 109.552 108.800 0.206 0.000 2.442 75 G HA2 -0.262 3.688 3.960 -0.016 0.000 0.219 75 G HA3 -0.262 3.688 3.960 -0.016 0.000 0.219 75 G C 1.454 176.416 174.900 0.103 0.000 1.141 75 G CA 1.434 46.631 45.100 0.163 0.000 0.763 75 G HN 0.529 nan 8.290 nan 0.000 0.554 76 D N 0.369 120.818 120.400 0.081 0.000 2.144 76 D HA 0.081 4.712 4.640 -0.016 0.000 0.200 76 D C 2.640 178.949 176.300 0.014 0.000 0.978 76 D CA 1.335 55.360 54.000 0.042 0.000 0.833 76 D CB -0.246 40.571 40.800 0.028 0.000 0.961 76 D HN 0.244 nan 8.370 nan 0.000 0.470 77 A N 0.025 122.842 122.820 -0.005 0.000 1.930 77 A HA -0.070 4.241 4.320 -0.016 0.000 0.217 77 A C 2.277 179.858 177.584 -0.006 0.000 1.175 77 A CA 0.965 52.982 52.037 -0.034 0.000 0.627 77 A CB -0.713 18.230 19.000 -0.094 0.000 0.815 77 A HN 0.376 nan 8.150 nan 0.000 0.443 78 I N -0.138 120.449 120.570 0.027 0.000 2.179 78 I HA -0.276 3.884 4.170 -0.016 0.000 0.242 78 I C 2.956 179.100 176.117 0.045 0.000 1.088 78 I CA 1.148 62.477 61.300 0.049 0.000 1.357 78 I CB -0.357 37.695 38.000 0.085 0.000 1.051 78 I HN 0.330 nan 8.210 nan 0.000 0.409 79 A N 0.741 123.587 122.820 0.044 0.000 1.933 79 A HA -0.193 4.118 4.320 -0.016 0.000 0.218 79 A C 2.331 179.929 177.584 0.023 0.000 1.175 79 A CA 1.452 53.511 52.037 0.035 0.000 0.628 79 A CB -0.597 18.424 19.000 0.035 0.000 0.814 79 A HN 0.339 nan 8.150 nan 0.000 0.444 80 R N -1.441 119.068 120.500 0.016 0.000 2.285 80 R HA 0.090 4.421 4.340 -0.016 0.000 0.213 80 R C 1.393 177.701 176.300 0.015 0.000 1.068 80 R CA 0.579 56.684 56.100 0.008 0.000 1.004 80 R CB -0.268 30.030 30.300 -0.005 0.000 0.873 80 R HN 0.736 nan 8.270 nan 0.000 0.467 81 G N 0.780 109.595 108.800 0.024 0.000 2.148 81 G HA2 -0.319 3.632 3.960 -0.016 0.000 0.254 81 G HA3 -0.319 3.632 3.960 -0.016 0.000 0.254 81 G C 0.537 175.463 174.900 0.043 0.000 0.981 81 G CA 0.573 45.694 45.100 0.035 0.000 0.670 81 G HN 0.453 nan 8.290 nan 0.000 0.528 82 E N -0.549 119.670 120.200 0.031 0.000 2.112 82 E HA 0.209 4.549 4.350 -0.016 0.000 0.190 82 E C 1.528 178.174 176.600 0.077 0.000 0.979 82 E CA 1.193 57.615 56.400 0.037 0.000 0.814 82 E CB 0.134 29.831 29.700 -0.006 0.000 0.762 82 E HN 0.913 nan 8.360 nan 0.000 0.460 83 I N -2.737 117.853 120.570 0.035 0.000 3.074 83 I HA 0.488 4.649 4.170 -0.016 0.000 0.310 83 I C -1.253 174.914 176.117 0.084 0.000 1.153 83 I CA -1.220 60.094 61.300 0.024 0.000 0.993 83 I CB 2.318 40.148 38.000 -0.282 0.000 1.237 83 I HN -0.362 nan 8.210 nan 0.000 0.443 84 K N 2.865 123.355 120.400 0.150 0.000 2.378 84 K HA 0.505 4.816 4.320 -0.016 0.000 0.252 84 K C 0.149 176.829 176.600 0.134 0.000 0.931 84 K CA -0.770 55.597 56.287 0.132 0.000 0.794 84 K CB 2.814 35.398 32.500 0.141 0.000 1.181 84 K HN 0.634 nan 8.250 nan 0.000 0.425 85 L N 1.036 122.324 121.223 0.107 0.000 2.265 85 L HA -0.168 4.163 4.340 -0.016 0.000 0.215 85 L C 1.927 178.838 176.870 0.069 0.000 1.117 85 L CA 1.289 56.178 54.840 0.082 0.000 0.782 85 L CB -0.293 41.776 42.059 0.018 0.000 0.914 85 L HN 0.682 nan 8.230 nan 0.000 0.441 86 S N -2.794 112.958 115.700 0.085 0.000 2.562 86 S HA 0.016 4.477 4.470 -0.016 0.000 0.221 86 S C 0.575 175.246 174.600 0.118 0.000 0.975 86 S CA -0.287 57.959 58.200 0.078 0.000 0.918 86 S CB -0.290 62.953 63.200 0.072 0.000 0.772 86 S HN 0.212 nan 8.310 nan 0.000 0.531 87 D N 3.870 124.376 120.400 0.177 0.000 2.345 87 D HA 0.351 4.981 4.640 -0.016 0.000 0.247 87 D C -2.621 173.829 176.300 0.249 0.000 1.108 87 D CA -1.675 52.461 54.000 0.227 0.000 0.894 87 D CB 0.861 41.883 40.800 0.370 0.000 1.203 87 D HN 0.148 nan 8.370 nan 0.000 0.430 88 P HA 0.048 nan 4.420 nan 0.000 0.268 88 P C 0.743 178.211 177.300 0.279 0.000 1.205 88 P CA -0.136 63.099 63.100 0.224 0.000 0.771 88 P CB 0.507 32.303 31.700 0.159 0.000 0.858 89 T N 0.750 115.500 114.554 0.327 0.000 2.737 89 T HA -0.179 4.162 4.350 -0.016 0.000 0.269 89 T C 1.651 176.493 174.700 0.236 0.000 1.040 89 T CA 2.458 64.754 62.100 0.327 0.000 1.142 89 T CB -1.095 67.975 68.868 0.337 0.000 0.861 89 T HN 0.645 nan 8.240 nan 0.000 0.456 90 T N 0.457 115.102 114.554 0.151 0.000 2.929 90 T HA -0.051 4.290 4.350 -0.016 0.000 0.271 90 T C 1.765 176.469 174.700 0.008 0.000 1.085 90 T CA 1.184 63.316 62.100 0.055 0.000 1.125 90 T CB -0.265 68.628 68.868 0.041 0.000 0.874 90 T HN 0.416 nan 8.240 nan 0.000 0.494 91 K N 0.337 120.697 120.400 -0.067 0.000 2.097 91 K HA -0.126 4.184 4.320 -0.016 0.000 0.206 91 K C 1.290 177.625 176.600 -0.443 0.000 1.049 91 K CA 1.415 57.500 56.287 -0.337 0.000 0.933 91 K CB -0.217 31.931 32.500 -0.587 0.000 0.717 91 K HN 0.583 nan 8.250 nan 0.000 0.442 92 Y N -2.739 117.600 120.300 0.065 0.000 2.458 92 Y HA 0.121 4.661 4.550 -0.015 0.000 0.254 92 Y C 0.198 176.156 175.900 0.096 0.000 1.120 92 Y CA -0.589 57.535 58.100 0.040 0.000 1.282 92 Y CB 0.576 39.033 38.460 -0.005 0.000 1.109 92 Y HN 0.116 nan 8.280 nan 0.000 0.526 93 W N 2.584 123.877 121.300 -0.012 0.000 2.162 93 W HA 0.407 5.057 4.660 -0.016 0.000 0.292 93 W C -2.630 173.828 176.519 -0.102 0.000 0.998 93 W CA -3.622 53.675 57.345 -0.080 0.000 1.570 93 W CB 1.027 30.394 29.460 -0.155 0.000 1.644 93 W HN -0.127 nan 8.180 nan 0.000 0.360 94 P HA -0.150 nan 4.420 nan 0.000 0.222 94 P C 1.054 178.309 177.300 -0.075 0.000 1.147 94 P CA 1.614 64.718 63.100 0.006 0.000 0.790 94 P CB 0.527 32.239 31.700 0.021 0.000 0.780 95 E N -0.795 119.346 120.200 -0.098 0.000 2.338 95 E HA -0.073 4.268 4.350 -0.016 0.000 0.197 95 E C 0.609 176.946 176.600 -0.438 0.000 1.007 95 E CA 0.333 56.605 56.400 -0.212 0.000 0.849 95 E CB -0.775 28.861 29.700 -0.107 0.000 0.774 95 E HN 0.118 nan 8.360 nan 0.000 0.506 96 L N 1.753 122.587 121.223 -0.648 0.000 2.376 96 L HA 0.066 4.396 4.340 -0.016 0.000 0.250 96 L C 0.922 177.592 176.870 -0.334 0.000 1.335 96 L CA 0.480 54.888 54.840 -0.720 0.000 1.214 96 L CB -0.535 40.893 42.059 -1.052 0.000 1.395 96 L HN 0.070 nan 8.230 nan 0.000 0.424 97 T N -1.267 113.168 114.554 -0.198 0.000 3.081 97 T HA 0.286 4.627 4.350 -0.016 0.000 0.255 97 T C 0.945 175.654 174.700 0.016 0.000 1.113 97 T CA 0.245 62.305 62.100 -0.067 0.000 1.082 97 T CB -0.031 68.803 68.868 -0.057 0.000 0.939 97 T HN 0.483 nan 8.240 nan 0.000 0.506 98 A N 1.698 124.553 122.820 0.058 0.000 2.498 98 A HA 0.306 4.617 4.320 -0.016 0.000 0.239 98 A C 1.315 179.009 177.584 0.184 0.000 1.068 98 A CA -0.338 51.778 52.037 0.132 0.000 0.766 98 A CB 0.240 19.349 19.000 0.181 0.000 1.003 98 A HN 0.443 nan 8.150 nan 0.000 0.497 99 K N 0.780 121.230 120.400 0.083 0.000 2.283 99 K HA -0.154 4.157 4.320 -0.016 0.000 0.202 99 K C 2.009 178.625 176.600 0.027 0.000 1.048 99 K CA 1.365 57.683 56.287 0.053 0.000 0.948 99 K CB 0.055 32.560 32.500 0.008 0.000 0.742 99 K HN 0.902 nan 8.250 nan 0.000 0.458 100 Q N -0.076 119.701 119.800 -0.039 0.000 2.364 100 Q HA -0.176 4.154 4.340 -0.016 0.000 0.207 100 Q C 1.071 176.936 176.000 -0.225 0.000 0.970 100 Q CA 1.229 56.905 55.803 -0.212 0.000 0.888 100 Q CB -0.389 28.088 28.738 -0.434 0.000 0.951 100 Q HN 0.458 nan 8.270 nan 0.000 0.469 101 W N 2.140 123.464 121.300 0.041 0.000 2.800 101 W HA 0.136 4.787 4.660 -0.016 0.000 0.249 101 W C 0.143 176.716 176.519 0.089 0.000 1.294 101 W CA -0.302 57.101 57.345 0.098 0.000 1.402 101 W CB -0.109 29.396 29.460 0.076 0.000 1.126 101 W HN 0.101 nan 8.180 nan 0.000 0.652 102 N N 0.708 119.531 118.700 0.203 0.000 2.414 102 N HA 0.229 4.960 4.740 -0.016 0.000 0.268 102 N C 1.051 176.642 175.510 0.135 0.000 1.286 102 N CA 0.873 54.013 53.050 0.150 0.000 0.896 102 N CB 0.232 38.774 38.487 0.091 0.000 1.093 102 N HN 0.203 nan 8.380 nan 0.000 0.480 103 G N 2.330 111.236 108.800 0.177 0.000 2.176 103 G HA2 -0.266 3.685 3.960 -0.016 0.000 0.232 103 G HA3 -0.266 3.685 3.960 -0.016 0.000 0.232 103 G C 0.130 175.202 174.900 0.287 0.000 0.986 103 G CA -0.517 44.700 45.100 0.195 0.000 0.643 103 G HN 0.531 nan 8.290 nan 0.000 0.522 104 I N 3.007 123.765 120.570 0.313 0.000 2.312 104 I HA 0.400 4.561 4.170 -0.016 0.000 0.291 104 I C 1.172 177.591 176.117 0.503 0.000 1.031 104 I CA 0.151 61.717 61.300 0.444 0.000 1.293 104 I CB 1.093 39.295 38.000 0.337 0.000 1.403 104 I HN 0.297 nan 8.210 nan 0.000 0.484 105 T N 3.046 117.924 114.554 0.540 0.000 2.936 105 T HA 0.452 4.793 4.350 -0.016 0.000 0.282 105 T C 1.224 176.061 174.700 0.228 0.000 1.003 105 T CA -0.883 61.370 62.100 0.254 0.000 1.005 105 T CB 1.510 70.392 68.868 0.024 0.000 1.097 105 T HN 0.419 nan 8.240 nan 0.000 0.532 106 L N 0.357 121.706 121.223 0.211 0.000 2.079 106 L HA -0.038 4.292 4.340 -0.016 0.000 0.210 106 L C 2.551 179.471 176.870 0.084 0.000 1.081 106 L CA 0.929 55.915 54.840 0.243 0.000 0.752 106 L CB -0.804 41.413 42.059 0.263 0.000 0.896 106 L HN 0.603 nan 8.230 nan 0.000 0.433 107 L N -0.194 121.002 121.223 -0.046 0.000 2.013 107 L HA -0.271 4.060 4.340 -0.016 0.000 0.212 107 L C 2.410 179.235 176.870 -0.075 0.000 1.073 107 L CA 2.003 56.739 54.840 -0.174 0.000 0.753 107 L CB -0.670 41.288 42.059 -0.169 0.000 0.890 107 L HN 0.244 nan 8.230 nan 0.000 0.432 108 H N -1.206 117.936 119.070 0.119 0.000 2.353 108 H HA -0.147 4.400 4.556 -0.016 0.000 0.300 108 H C 2.241 177.575 175.328 0.010 0.000 1.090 108 H CA 1.629 57.732 56.048 0.091 0.000 1.327 108 H CB -0.156 29.686 29.762 0.134 0.000 1.383 108 H HN 0.323 nan 8.280 nan 0.000 0.508 109 L N 0.135 121.457 121.223 0.165 0.000 2.017 109 L HA -0.173 4.158 4.340 -0.016 0.000 0.208 109 L C 2.828 179.640 176.870 -0.096 0.000 1.073 109 L CA 0.879 55.788 54.840 0.115 0.000 0.745 109 L CB -0.516 41.687 42.059 0.240 0.000 0.894 109 L HN 0.348 nan 8.230 nan 0.000 0.432 110 A N -0.327 122.262 122.820 -0.385 0.000 2.019 110 A HA -0.161 4.149 4.320 -0.016 0.000 0.219 110 A C 2.054 179.236 177.584 -0.672 0.000 1.164 110 A CA 2.054 53.607 52.037 -0.806 0.000 0.644 110 A CB -0.659 17.428 19.000 -1.523 0.000 0.805 110 A HN 0.538 nan 8.150 nan 0.000 0.449 111 T N -6.735 107.526 114.554 -0.489 0.000 3.132 111 T HA 0.333 4.674 4.350 -0.016 0.000 0.274 111 T C 0.182 174.653 174.700 -0.381 0.000 1.011 111 T CA 0.189 62.020 62.100 -0.448 0.000 0.899 111 T CB -0.476 68.409 68.868 0.029 0.000 1.089 111 T HN 0.668 nan 8.240 nan 0.000 0.543 112 Y N 1.018 121.325 120.300 0.011 0.000 4.272 112 Y HA -0.252 4.289 4.550 -0.015 0.000 0.232 112 Y C 1.211 177.086 175.900 -0.042 0.000 1.149 112 Y CA 0.524 58.634 58.100 0.016 0.000 1.961 112 Y CB -3.143 35.358 38.460 0.069 0.000 1.611 112 Y HN 0.605 nan 8.280 nan 0.000 0.682 113 T N -4.542 110.003 114.554 -0.015 0.000 3.174 113 T HA 0.665 5.006 4.350 -0.016 0.000 0.269 113 T C 1.501 176.161 174.700 -0.066 0.000 1.017 113 T CA 0.192 62.198 62.100 -0.158 0.000 0.899 113 T CB 0.562 69.053 68.868 -0.628 0.000 1.077 113 T HN 0.501 nan 8.240 nan 0.000 0.552 114 A N 1.374 124.223 122.820 0.049 0.000 2.121 114 A HA 0.545 4.856 4.320 -0.016 0.000 0.218 114 A C 1.901 179.552 177.584 0.112 0.000 1.154 114 A CA 0.668 52.725 52.037 0.034 0.000 0.679 114 A CB -0.867 18.154 19.000 0.035 0.000 0.795 114 A HN 1.460 nan 8.150 nan 0.000 0.458 115 G N -3.089 105.852 108.800 0.234 0.000 2.189 115 G HA2 0.398 4.349 3.960 -0.016 0.000 0.113 115 G HA3 0.398 4.349 3.960 -0.016 0.000 0.113 115 G C 0.974 176.048 174.900 0.291 0.000 1.038 115 G CA 0.304 45.618 45.100 0.357 0.000 0.704 115 G HN 2.011 nan 8.290 nan 0.000 0.490 116 G N -0.743 108.239 108.800 0.303 0.000 2.207 116 G HA2 -0.084 3.866 3.960 -0.016 0.000 0.216 116 G HA3 -0.084 3.866 3.960 -0.016 0.000 0.216 116 G C 0.399 175.398 174.900 0.165 0.000 1.053 116 G CA 0.016 45.130 45.100 0.023 0.000 0.764 116 G HN 1.252 nan 8.290 nan 0.000 0.495 117 L N 1.371 122.549 121.223 -0.074 0.000 2.514 117 L HA 0.252 4.582 4.340 -0.016 0.000 0.280 117 L C -0.812 175.965 176.870 -0.156 0.000 1.223 117 L CA -1.242 53.294 54.840 -0.507 0.000 0.864 117 L CB 0.424 42.179 42.059 -0.507 0.000 1.118 117 L HN 0.133 nan 8.230 nan 0.000 0.494 118 P HA -0.018 nan 4.420 nan 0.000 0.274 118 P C 0.466 177.740 177.300 -0.042 0.000 1.237 118 P CA -0.547 62.556 63.100 0.006 0.000 0.793 118 P CB 0.981 32.749 31.700 0.113 0.000 0.977 119 L N 1.246 122.418 121.223 -0.084 0.000 2.043 119 L HA -0.146 4.185 4.340 -0.016 0.000 0.212 119 L C 0.668 177.462 176.870 -0.127 0.000 1.075 119 L CA 2.143 56.870 54.840 -0.189 0.000 0.752 119 L CB -0.926 41.040 42.059 -0.154 0.000 0.891 119 L HN 0.424 nan 8.230 nan 0.000 0.432 120 Q N -0.981 118.779 119.800 -0.066 0.000 2.353 120 Q HA 0.503 4.834 4.340 -0.016 0.000 0.268 120 Q C -0.864 175.054 176.000 -0.135 0.000 1.045 120 Q CA -0.760 55.007 55.803 -0.060 0.000 0.811 120 Q CB 2.434 31.137 28.738 -0.059 0.000 1.305 120 Q HN -0.044 nan 8.270 nan 0.000 0.447 121 V N 3.764 123.569 119.914 -0.183 0.000 2.585 121 V HA 0.132 4.242 4.120 -0.016 0.000 0.296 121 V C -2.004 173.828 176.094 -0.437 0.000 1.035 121 V CA -1.194 60.794 62.300 -0.520 0.000 1.084 121 V CB 0.155 31.777 31.823 -0.335 0.000 0.953 121 V HN 0.670 nan 8.190 nan 0.000 0.483 122 P HA 0.027 nan 4.420 nan 0.000 0.266 122 P C 0.590 177.771 177.300 -0.199 0.000 1.195 122 P CA 0.076 62.992 63.100 -0.306 0.000 0.768 122 P CB 0.507 32.032 31.700 -0.291 0.000 0.838 123 D N 2.251 122.587 120.400 -0.108 0.000 2.182 123 D HA -0.212 4.419 4.640 -0.016 0.000 0.201 123 D C 1.447 177.714 176.300 -0.055 0.000 0.986 123 D CA 1.252 55.215 54.000 -0.061 0.000 0.847 123 D CB 0.091 40.874 40.800 -0.029 0.000 0.942 123 D HN 0.415 nan 8.370 nan 0.000 0.467 124 E N 0.043 120.207 120.200 -0.060 0.000 2.338 124 E HA -0.078 4.263 4.350 -0.016 0.000 0.197 124 E C 0.625 177.203 176.600 -0.037 0.000 1.007 124 E CA 0.128 56.505 56.400 -0.037 0.000 0.849 124 E CB -0.520 29.166 29.700 -0.025 0.000 0.774 124 E HN 0.146 nan 8.360 nan 0.000 0.506 125 V N 2.849 122.720 119.914 -0.072 0.000 2.485 125 V HA -0.022 4.089 4.120 -0.016 0.000 0.287 125 V C 1.098 177.178 176.094 -0.024 0.000 1.022 125 V CA 0.475 62.745 62.300 -0.051 0.000 1.067 125 V CB 0.810 32.564 31.823 -0.115 0.000 0.967 125 V HN 0.133 nan 8.190 nan 0.000 0.479 126 K N 2.308 122.710 120.400 0.004 0.000 2.418 126 K HA 0.191 4.502 4.320 -0.016 0.000 0.208 126 K C 1.036 177.648 176.600 0.019 0.000 1.261 126 K CA 0.533 56.824 56.287 0.006 0.000 0.874 126 K CB -0.009 32.495 32.500 0.006 0.000 1.451 126 K HN 0.687 nan 8.250 nan 0.000 0.466 127 S N 0.969 116.689 115.700 0.033 0.000 2.645 127 S HA 0.106 4.567 4.470 -0.016 0.000 0.266 127 S C 1.421 176.062 174.600 0.068 0.000 1.258 127 S CA 0.122 58.347 58.200 0.042 0.000 0.990 127 S CB 1.449 64.675 63.200 0.043 0.000 0.967 127 S HN 0.257 nan 8.310 nan 0.000 0.556 128 S N 1.097 116.838 115.700 0.068 0.000 2.382 128 S HA -0.137 4.323 4.470 -0.016 0.000 0.228 128 S C 1.799 176.500 174.600 0.168 0.000 1.027 128 S CA 1.335 59.597 58.200 0.104 0.000 0.991 128 S CB -1.258 61.984 63.200 0.070 0.000 0.823 128 S HN 0.668 nan 8.310 nan 0.000 0.469 129 S N 2.237 118.013 115.700 0.126 0.000 2.368 129 S HA -0.082 4.379 4.470 -0.016 0.000 0.224 129 S C 1.542 176.225 174.600 0.138 0.000 1.029 129 S CA 1.278 59.554 58.200 0.126 0.000 0.988 129 S CB -0.600 62.650 63.200 0.083 0.000 0.838 129 S HN 0.551 nan 8.310 nan 0.000 0.462 130 D N 1.512 121.985 120.400 0.121 0.000 2.117 130 D HA -0.046 4.585 4.640 -0.016 0.000 0.197 130 D C 1.871 178.284 176.300 0.188 0.000 0.987 130 D CA 0.600 54.672 54.000 0.120 0.000 0.829 130 D CB -0.372 40.474 40.800 0.077 0.000 0.961 130 D HN 0.237 nan 8.370 nan 0.000 0.460 131 L N 0.266 121.633 121.223 0.240 0.000 2.027 131 L HA -0.146 4.185 4.340 -0.016 0.000 0.206 131 L C 2.348 179.551 176.870 0.555 0.000 1.074 131 L CA 0.775 55.852 54.840 0.395 0.000 0.745 131 L CB -0.233 42.062 42.059 0.394 0.000 0.898 131 L HN 0.092 nan 8.230 nan 0.000 0.433 132 L N 0.094 121.600 121.223 0.473 0.000 2.042 132 L HA -0.249 4.082 4.340 -0.016 0.000 0.210 132 L C 2.675 179.606 176.870 0.102 0.000 1.076 132 L CA 1.740 56.718 54.840 0.230 0.000 0.749 132 L CB -0.631 41.524 42.059 0.159 0.000 0.893 132 L HN 0.123 nan 8.230 nan 0.000 0.432 133 R N -1.559 119.027 120.500 0.144 0.000 2.083 133 R HA -0.232 4.099 4.340 -0.016 0.000 0.237 133 R C 2.314 178.705 176.300 0.153 0.000 1.137 133 R CA 1.968 58.138 56.100 0.115 0.000 0.951 133 R CB -0.620 29.749 30.300 0.115 0.000 0.851 133 R HN 0.474 nan 8.270 nan 0.000 0.434 134 F N 0.310 120.286 119.950 0.044 0.000 2.069 134 F HA -0.270 4.249 4.527 -0.014 0.000 0.298 134 F C 1.592 177.405 175.800 0.023 0.000 1.113 134 F CA 1.562 59.546 58.000 -0.027 0.000 1.214 134 F CB -0.711 38.192 39.000 -0.162 0.000 0.978 134 F HN 0.000 nan 8.300 nan 0.000 0.474 135 Y N 0.495 120.702 120.300 -0.156 0.000 2.314 135 Y HA -0.141 4.400 4.550 -0.015 0.000 0.293 135 Y C 2.625 178.637 175.900 0.186 0.000 1.129 135 Y CA 1.467 59.500 58.100 -0.112 0.000 1.201 135 Y CB -0.794 37.595 38.460 -0.117 0.000 0.999 135 Y HN 0.161 nan 8.280 nan 0.000 0.541 136 Q N -0.008 119.879 119.800 0.145 0.000 2.119 136 Q HA -0.150 4.181 4.340 -0.016 0.000 0.201 136 Q C 1.340 177.440 176.000 0.167 0.000 0.972 136 Q CA 1.371 57.262 55.803 0.146 0.000 0.847 136 Q CB -0.444 28.296 28.738 0.004 0.000 0.903 136 Q HN 0.668 nan 8.270 nan 0.000 0.433 137 N N -0.702 118.064 118.700 0.110 0.000 2.424 137 N HA -0.054 4.677 4.740 -0.016 0.000 0.178 137 N C 0.019 175.557 175.510 0.046 0.000 1.060 137 N CA -0.369 52.719 53.050 0.064 0.000 0.901 137 N CB 0.128 38.654 38.487 0.066 0.000 0.979 137 N HN 0.167 nan 8.380 nan 0.000 0.451 138 W N 3.174 124.395 121.300 -0.131 0.000 2.322 138 W HA 0.030 4.681 4.660 -0.015 0.000 0.328 138 W C -0.598 175.820 176.519 -0.168 0.000 1.395 138 W CA -0.158 57.070 57.345 -0.195 0.000 1.267 138 W CB 0.521 29.787 29.460 -0.325 0.000 1.259 138 W HN -0.046 nan 8.180 nan 0.000 0.560 139 Q N 8.703 127.987 119.800 -0.859 0.000 2.372 139 Q HA 0.279 4.610 4.340 -0.016 0.000 0.259 139 Q C -2.042 173.144 176.000 -1.357 0.000 0.993 139 Q CA -2.091 53.128 55.803 -0.973 0.000 0.854 139 Q CB 0.978 29.424 28.738 -0.487 0.000 1.231 139 Q HN 0.371 nan 8.270 nan 0.000 0.462 140 P HA 0.054 nan 4.420 nan 0.000 0.268 140 P C -0.019 176.883 177.300 -0.664 0.000 1.205 140 P CA 0.083 62.508 63.100 -1.125 0.000 0.771 140 P CB 0.918 32.061 31.700 -0.928 0.000 0.858 141 A N 3.089 125.499 122.820 -0.683 0.000 2.021 141 A HA 0.071 4.382 4.320 -0.016 0.000 0.216 141 A C 0.305 177.567 177.584 -0.535 0.000 1.163 141 A CA 0.708 52.297 52.037 -0.748 0.000 0.676 141 A CB -0.252 18.048 19.000 -1.167 0.000 0.818 141 A HN 0.557 nan 8.150 nan 0.000 0.453 142 W N -2.185 119.056 121.300 -0.098 0.000 2.962 142 W HA 0.689 5.340 4.660 -0.016 0.000 0.341 142 W C 0.113 176.567 176.519 -0.108 0.000 1.155 142 W CA -1.535 55.759 57.345 -0.084 0.000 1.165 142 W CB 0.833 30.259 29.460 -0.057 0.000 1.435 142 W HN 0.152 nan 8.180 nan 0.000 0.546 143 A N 2.846 125.753 122.820 0.146 0.000 2.466 143 A HA 0.470 4.780 4.320 -0.016 0.000 0.238 143 A C -2.169 175.420 177.584 0.008 0.000 1.074 143 A CA -0.719 51.341 52.037 0.038 0.000 0.774 143 A CB -0.797 18.224 19.000 0.034 0.000 1.015 143 A HN 0.193 nan 8.150 nan 0.000 0.498 144 P HA 0.288 nan 4.420 nan 0.000 0.269 144 P C 0.813 177.958 177.300 -0.258 0.000 1.209 144 P CA 1.574 64.486 63.100 -0.313 0.000 0.776 144 P CB 0.524 31.937 31.700 -0.478 0.000 0.876 145 G N 1.604 110.194 108.800 -0.350 0.000 2.198 145 G HA2 -0.269 3.681 3.960 -0.016 0.000 0.260 145 G HA3 -0.269 3.681 3.960 -0.016 0.000 0.260 145 G C 0.666 175.523 174.900 -0.073 0.000 1.025 145 G CA 0.756 45.802 45.100 -0.091 0.000 0.769 145 G HN 0.685 nan 8.290 nan 0.000 0.507 146 T N -4.611 109.856 114.554 -0.144 0.000 2.987 146 T HA 0.440 4.781 4.350 -0.016 0.000 0.248 146 T C 0.694 175.240 174.700 -0.257 0.000 0.997 146 T CA 0.913 62.942 62.100 -0.119 0.000 1.013 146 T CB 0.566 69.392 68.868 -0.070 0.000 1.077 146 T HN 0.485 nan 8.240 nan 0.000 0.483 147 Q N 0.394 119.984 119.800 -0.350 0.000 2.389 147 Q HA 0.500 4.831 4.340 -0.016 0.000 0.277 147 Q C -1.443 174.365 176.000 -0.320 0.000 1.082 147 Q CA -0.821 54.682 55.803 -0.499 0.000 0.810 147 Q CB 3.178 31.214 28.738 -1.170 0.000 1.374 147 Q HN 0.200 nan 8.270 nan 0.000 0.422 148 R N 2.015 122.371 120.500 -0.241 0.000 2.265 148 R HA 0.509 4.839 4.340 -0.016 0.000 0.319 148 R C -1.503 174.820 176.300 0.039 0.000 1.006 148 R CA -0.511 55.549 56.100 -0.067 0.000 0.880 148 R CB 0.600 30.887 30.300 -0.021 0.000 1.077 148 R HN 0.476 nan 8.270 nan 0.000 0.454 149 L N 6.224 127.550 121.223 0.171 0.000 2.457 149 L HA 0.241 4.572 4.340 -0.016 0.000 0.266 149 L C -1.313 175.597 176.870 0.067 0.000 0.979 149 L CA -0.732 54.215 54.840 0.180 0.000 0.857 149 L CB 1.101 43.367 42.059 0.346 0.000 1.213 149 L HN 0.630 nan 8.230 nan 0.000 0.418 150 Y N 5.193 125.384 120.300 -0.181 0.000 2.805 150 Y HA 0.376 4.916 4.550 -0.016 0.000 0.331 150 Y C -0.203 175.529 175.900 -0.281 0.000 1.241 150 Y CA 0.742 58.497 58.100 -0.575 0.000 1.546 150 Y CB 0.407 38.572 38.460 -0.492 0.000 1.248 150 Y HN 0.848 nan 8.280 nan 0.000 0.559 151 A N 5.896 128.163 122.820 -0.921 0.000 2.465 151 A HA 0.288 4.599 4.320 -0.016 0.000 0.292 151 A C -0.171 177.264 177.584 -0.248 0.000 1.041 151 A CA -0.946 50.750 52.037 -0.569 0.000 0.718 151 A CB 0.908 19.824 19.000 -0.140 0.000 1.266 151 A HN 0.846 nan 8.150 nan 0.000 0.403 152 N N 1.115 119.677 118.700 -0.229 0.000 2.309 152 N HA -0.140 4.590 4.740 -0.016 0.000 0.182 152 N C 2.003 177.607 175.510 0.157 0.000 1.018 152 N CA 1.804 54.913 53.050 0.098 0.000 0.876 152 N CB 0.002 38.603 38.487 0.191 0.000 0.972 152 N HN 0.829 nan 8.380 nan 0.000 0.434 153 S N -0.910 114.867 115.700 0.129 0.000 2.474 153 S HA 0.006 4.466 4.470 -0.016 0.000 0.235 153 S C 2.054 176.843 174.600 0.315 0.000 0.997 153 S CA 0.999 59.359 58.200 0.266 0.000 0.949 153 S CB -0.024 63.353 63.200 0.296 0.000 0.766 153 S HN 0.168 nan 8.310 nan 0.000 0.517 154 S N 1.136 116.967 115.700 0.219 0.000 2.339 154 S HA 0.131 4.591 4.470 -0.016 0.000 0.213 154 S C 1.664 176.389 174.600 0.210 0.000 1.033 154 S CA 0.606 58.931 58.200 0.208 0.000 0.950 154 S CB -0.550 62.779 63.200 0.215 0.000 0.893 154 S HN 0.453 nan 8.310 nan 0.000 0.492 155 I N 2.136 122.852 120.570 0.243 0.000 2.361 155 I HA 0.013 4.174 4.170 -0.016 0.000 0.251 155 I C 2.066 178.313 176.117 0.216 0.000 1.133 155 I CA 1.606 63.037 61.300 0.219 0.000 1.413 155 I CB -0.984 37.181 38.000 0.275 0.000 1.073 155 I HN 0.381 nan 8.210 nan 0.000 0.424 156 G N 0.305 109.205 108.800 0.167 0.000 2.418 156 G HA2 -0.259 3.692 3.960 -0.016 0.000 0.217 156 G HA3 -0.259 3.692 3.960 -0.016 0.000 0.217 156 G C 1.603 176.500 174.900 -0.005 0.000 1.158 156 G CA 0.964 46.090 45.100 0.043 0.000 0.771 156 G HN 0.438 nan 8.290 nan 0.000 0.545 157 L N -0.266 121.002 121.223 0.074 0.000 2.093 157 L HA 0.154 4.484 4.340 -0.016 0.000 0.208 157 L C 2.433 179.283 176.870 -0.032 0.000 1.085 157 L CA 1.464 56.282 54.840 -0.037 0.000 0.755 157 L CB -0.690 41.288 42.059 -0.135 0.000 0.904 157 L HN 0.225 nan 8.230 nan 0.000 0.435 158 F N 0.458 120.375 119.950 -0.055 0.000 2.091 158 F HA -0.161 4.356 4.527 -0.016 0.000 0.299 158 F C 2.161 177.924 175.800 -0.062 0.000 1.103 158 F CA 1.970 59.937 58.000 -0.056 0.000 1.228 158 F CB -1.016 37.963 39.000 -0.035 0.000 0.984 158 F HN 0.128 nan 8.300 nan 0.000 0.477 159 G N -0.426 108.302 108.800 -0.120 0.000 2.421 159 G HA2 -0.223 3.728 3.960 -0.016 0.000 0.216 159 G HA3 -0.223 3.728 3.960 -0.016 0.000 0.216 159 G C 1.824 176.609 174.900 -0.192 0.000 1.171 159 G CA 0.955 45.964 45.100 -0.151 0.000 0.775 159 G HN 0.665 nan 8.290 nan 0.000 0.543 160 A N 0.479 123.130 122.820 -0.283 0.000 1.902 160 A HA 0.101 4.411 4.320 -0.016 0.000 0.217 160 A C 2.430 179.858 177.584 -0.260 0.000 1.181 160 A CA 1.321 53.203 52.037 -0.258 0.000 0.623 160 A CB -0.365 18.449 19.000 -0.310 0.000 0.818 160 A HN 0.360 nan 8.150 nan 0.000 0.443 161 L N -1.092 119.944 121.223 -0.311 0.000 2.179 161 L HA -0.069 4.262 4.340 -0.016 0.000 0.208 161 L C 2.986 179.619 176.870 -0.394 0.000 1.096 161 L CA 0.765 55.420 54.840 -0.307 0.000 0.779 161 L CB -0.520 41.400 42.059 -0.232 0.000 0.922 161 L HN 0.417 nan 8.230 nan 0.000 0.443 162 A N 0.302 122.808 122.820 -0.523 0.000 2.019 162 A HA -0.127 4.183 4.320 -0.016 0.000 0.219 162 A C 2.126 179.514 177.584 -0.327 0.000 1.164 162 A CA 1.763 53.459 52.037 -0.568 0.000 0.644 162 A CB -0.626 17.888 19.000 -0.809 0.000 0.805 162 A HN 0.341 nan 8.150 nan 0.000 0.449 163 V N -3.527 116.255 119.914 -0.220 0.000 3.649 163 V HA 0.105 4.216 4.120 -0.016 0.000 0.275 163 V C 1.646 177.670 176.094 -0.117 0.000 1.281 163 V CA 1.063 63.276 62.300 -0.145 0.000 1.143 163 V CB -0.464 31.303 31.823 -0.093 0.000 0.892 163 V HN 0.397 nan 8.190 nan 0.000 0.441 164 K N 1.284 121.610 120.400 -0.124 0.000 2.032 164 K HA -0.082 4.228 4.320 -0.016 0.000 0.209 164 K C -0.006 176.576 176.600 -0.031 0.000 1.048 164 K CA 2.223 58.466 56.287 -0.074 0.000 0.927 164 K CB -1.347 31.119 32.500 -0.056 0.000 0.712 164 K HN 0.476 nan 8.250 nan 0.000 0.441 165 P HA -0.141 nan 4.420 nan 0.000 0.220 165 P C 1.323 178.615 177.300 -0.015 0.000 1.148 165 P CA 1.381 64.492 63.100 0.018 0.000 0.803 165 P CB 0.008 31.739 31.700 0.052 0.000 0.782 166 S N -1.276 114.398 115.700 -0.043 0.000 2.419 166 S HA -0.005 4.455 4.470 -0.016 0.000 0.233 166 S C 1.944 176.516 174.600 -0.048 0.000 1.016 166 S CA 1.191 59.360 58.200 -0.052 0.000 0.974 166 S CB -1.575 61.577 63.200 -0.079 0.000 0.786 166 S HN 0.296 nan 8.310 nan 0.000 0.492 167 G N 0.615 109.388 108.800 -0.046 0.000 2.184 167 G HA2 -0.247 3.703 3.960 -0.016 0.000 0.264 167 G HA3 -0.247 3.703 3.960 -0.016 0.000 0.264 167 G C 0.005 174.874 174.900 -0.052 0.000 0.975 167 G CA 0.554 45.628 45.100 -0.043 0.000 0.642 167 G HN 0.594 nan 8.290 nan 0.000 0.536 168 L N 1.616 122.800 121.223 -0.066 0.000 2.399 168 L HA 0.589 4.919 4.340 -0.016 0.000 0.266 168 L C 1.503 178.330 176.870 -0.072 0.000 1.114 168 L CA -0.270 54.525 54.840 -0.075 0.000 0.804 168 L CB 1.361 43.360 42.059 -0.100 0.000 1.146 168 L HN 0.391 nan 8.230 nan 0.000 0.451 169 S N 0.546 116.208 115.700 -0.063 0.000 2.576 169 S HA -0.007 4.453 4.470 -0.016 0.000 0.272 169 S C 0.883 175.460 174.600 -0.040 0.000 1.352 169 S CA -0.305 57.872 58.200 -0.037 0.000 1.021 169 S CB 0.364 63.547 63.200 -0.029 0.000 0.887 169 S HN 0.557 nan 8.310 nan 0.000 0.542 170 F N 1.320 121.187 119.950 -0.139 0.000 2.095 170 F HA -0.116 4.402 4.527 -0.016 0.000 0.298 170 F C 2.493 178.190 175.800 -0.172 0.000 1.104 170 F CA 2.285 60.189 58.000 -0.159 0.000 1.232 170 F CB -0.401 38.506 39.000 -0.156 0.000 0.987 170 F HN 0.941 nan 8.300 nan 0.000 0.475 171 E N -0.402 119.779 120.200 -0.030 0.000 2.077 171 E HA -0.319 4.021 4.350 -0.016 0.000 0.193 171 E C 2.200 178.665 176.600 -0.226 0.000 0.989 171 E CA 1.335 57.658 56.400 -0.128 0.000 0.800 171 E CB -0.249 29.446 29.700 -0.007 0.000 0.746 171 E HN 0.466 nan 8.360 nan 0.000 0.452 172 Q N 0.412 120.113 119.800 -0.165 0.000 2.119 172 Q HA -0.087 4.243 4.340 -0.016 0.000 0.201 172 Q C 1.815 177.675 176.000 -0.233 0.000 0.972 172 Q CA 1.865 57.572 55.803 -0.160 0.000 0.847 172 Q CB -0.382 28.293 28.738 -0.105 0.000 0.903 172 Q HN 0.341 nan 8.270 nan 0.000 0.433 173 A N -0.055 122.591 122.820 -0.289 0.000 1.877 173 A HA -0.183 4.128 4.320 -0.016 0.000 0.216 173 A C 2.075 179.390 177.584 -0.449 0.000 1.186 173 A CA 1.809 53.650 52.037 -0.327 0.000 0.620 173 A CB -0.664 18.136 19.000 -0.334 0.000 0.822 173 A HN 0.516 nan 8.150 nan 0.000 0.443 174 M N -0.073 119.124 119.600 -0.671 0.000 2.086 174 M HA -0.203 4.268 4.480 -0.016 0.000 0.261 174 M C 2.156 177.890 176.300 -0.944 0.000 1.067 174 M CA 2.025 56.782 55.300 -0.907 0.000 1.116 174 M CB -0.664 31.240 32.600 -1.160 0.000 1.348 174 M HN 0.538 nan 8.290 nan 0.000 0.407 175 Q N -1.401 118.000 119.800 -0.665 0.000 2.030 175 Q HA -0.172 4.158 4.340 -0.016 0.000 0.204 175 Q C 1.943 177.817 176.000 -0.210 0.000 0.986 175 Q CA 2.330 57.929 55.803 -0.340 0.000 0.843 175 Q CB -0.517 28.142 28.738 -0.133 0.000 0.904 175 Q HN 0.527 nan 8.270 nan 0.000 0.420 176 T N 0.307 114.743 114.554 -0.197 0.000 2.857 176 T HA -0.043 4.297 4.350 -0.016 0.000 0.266 176 T C 1.611 176.241 174.700 -0.116 0.000 1.048 176 T CA 1.019 63.044 62.100 -0.126 0.000 1.139 176 T CB 0.004 68.805 68.868 -0.112 0.000 0.874 176 T HN 0.197 nan 8.240 nan 0.000 0.455 177 R N -0.345 120.057 120.500 -0.164 0.000 2.282 177 R HA 0.271 4.602 4.340 -0.016 0.000 0.195 177 R C 1.553 177.807 176.300 -0.077 0.000 0.909 177 R CA 0.269 56.300 56.100 -0.115 0.000 1.039 177 R CB 0.462 30.682 30.300 -0.132 0.000 1.015 177 R HN 0.221 nan 8.270 nan 0.000 0.513 178 V N -1.033 118.804 119.914 -0.128 0.000 3.161 178 V HA 0.036 4.146 4.120 -0.016 0.000 0.221 178 V C 1.382 177.552 176.094 0.127 0.000 1.296 178 V CA 0.422 62.722 62.300 0.000 0.000 1.306 178 V CB -0.323 31.473 31.823 -0.044 0.000 1.171 178 V HN -0.031 nan 8.190 nan 0.000 0.513 179 F N 1.522 121.402 119.950 -0.117 0.000 2.075 179 F HA -0.133 4.384 4.527 -0.016 0.000 0.297 179 F C 2.627 178.351 175.800 -0.127 0.000 1.113 179 F CA 1.520 59.415 58.000 -0.174 0.000 1.218 179 F CB -1.243 37.571 39.000 -0.310 0.000 0.984 179 F HN 0.186 nan 8.300 nan 0.000 0.472 180 Q N -0.183 119.667 119.800 0.082 0.000 2.020 180 Q HA -0.168 4.163 4.340 -0.016 0.000 0.202 180 Q C -0.318 175.695 176.000 0.021 0.000 0.982 180 Q CA 1.987 57.799 55.803 0.015 0.000 0.838 180 Q CB -1.504 27.226 28.738 -0.014 0.000 0.899 180 Q HN 0.267 nan 8.270 nan 0.000 0.423 181 P HA -0.138 nan 4.420 nan 0.000 0.220 181 P C 0.589 177.922 177.300 0.055 0.000 1.148 181 P CA 1.189 64.309 63.100 0.034 0.000 0.803 181 P CB 0.061 31.783 31.700 0.036 0.000 0.782 182 L N -1.256 120.024 121.223 0.095 0.000 2.611 182 L HA 0.164 4.495 4.340 -0.016 0.000 0.229 182 L C 0.416 177.332 176.870 0.077 0.000 1.137 182 L CA 0.072 54.982 54.840 0.116 0.000 0.901 182 L CB -0.653 41.543 42.059 0.228 0.000 1.098 182 L HN -0.049 nan 8.230 nan 0.000 0.456 183 K N 0.650 121.071 120.400 0.035 0.000 3.071 183 K HA -0.176 4.135 4.320 -0.016 0.000 0.265 183 K C -0.221 176.358 176.600 -0.035 0.000 1.060 183 K CA 0.431 56.716 56.287 -0.004 0.000 0.767 183 K CB -1.858 30.645 32.500 0.007 0.000 1.241 183 K HN 0.343 nan 8.250 nan 0.000 0.486 184 L N 1.333 122.515 121.223 -0.068 0.000 2.387 184 L HA 0.130 4.461 4.340 -0.016 0.000 0.267 184 L C 0.959 177.589 176.870 -0.400 0.000 1.197 184 L CA -0.419 54.297 54.840 -0.207 0.000 1.070 184 L CB 0.037 41.939 42.059 -0.262 0.000 1.349 184 L HN 0.158 nan 8.230 nan 0.000 0.422 185 N N 0.055 118.555 118.700 -0.334 0.000 2.336 185 N HA 0.004 4.735 4.740 -0.016 0.000 0.189 185 N C 0.233 175.178 175.510 -0.942 0.000 1.113 185 N CA 0.427 53.170 53.050 -0.513 0.000 0.858 185 N CB 0.271 38.566 38.487 -0.320 0.000 0.970 185 N HN 0.562 nan 8.380 nan 0.000 0.471 186 H N -1.256 117.453 119.070 -0.602 0.000 2.676 186 H HA 0.322 4.868 4.556 -0.016 0.000 0.238 186 H C -0.669 174.057 175.328 -1.004 0.000 1.276 186 H CA -0.165 55.516 56.048 -0.612 0.000 0.983 186 H CB 0.445 30.117 29.762 -0.150 0.000 2.000 186 H HN -0.192 nan 8.280 nan 0.000 0.584 187 T N 0.412 114.037 114.554 -1.548 0.000 2.841 187 T HA 0.391 4.732 4.350 -0.016 0.000 0.285 187 T C -1.024 172.679 174.700 -1.662 0.000 0.991 187 T CA -0.638 60.581 62.100 -1.469 0.000 0.966 187 T CB 1.170 69.108 68.868 -1.551 0.000 0.962 187 T HN 0.293 nan 8.240 nan 0.000 0.438 188 W N 1.795 122.774 121.300 -0.534 0.000 3.107 188 W HA 0.600 5.252 4.660 -0.014 0.000 0.331 188 W C 0.402 176.799 176.519 -0.204 0.000 1.204 188 W CA -0.901 56.272 57.345 -0.286 0.000 1.184 188 W CB 1.106 30.392 29.460 -0.289 0.000 1.421 188 W HN 0.461 nan 8.180 nan 0.000 0.544 189 I N 1.003 121.674 120.570 0.168 0.000 2.681 189 I HA 0.003 4.164 4.170 -0.016 0.000 0.247 189 I C 0.567 176.684 176.117 -0.001 0.000 1.091 189 I CA 0.316 61.651 61.300 0.059 0.000 1.442 189 I CB -0.177 37.871 38.000 0.081 0.000 1.219 189 I HN 0.294 nan 8.210 nan 0.000 0.451 190 N N 2.143 120.850 118.700 0.011 0.000 2.422 190 N HA 0.198 4.928 4.740 -0.016 0.000 0.264 190 N C -0.722 174.687 175.510 -0.167 0.000 1.063 190 N CA -0.062 52.944 53.050 -0.073 0.000 0.959 190 N CB 2.149 40.601 38.487 -0.059 0.000 1.087 190 N HN -0.126 nan 8.380 nan 0.000 0.483 191 V N 4.926 124.657 119.914 -0.305 0.000 2.439 191 V HA 0.161 4.272 4.120 -0.016 0.000 0.271 191 V C -1.756 174.015 176.094 -0.539 0.000 1.040 191 V CA -1.238 60.724 62.300 -0.563 0.000 1.002 191 V CB 0.534 31.980 31.823 -0.628 0.000 1.000 191 V HN 0.491 nan 8.190 nan 0.000 0.477 192 P HA 0.200 nan 4.420 nan 0.000 0.271 192 P C -2.045 175.029 177.300 -0.377 0.000 1.218 192 P CA -1.339 61.441 63.100 -0.532 0.000 0.780 192 P CB 0.134 31.427 31.700 -0.679 0.000 0.901 193 P HA -0.235 nan 4.420 nan 0.000 0.216 193 P C 1.158 178.373 177.300 -0.142 0.000 1.150 193 P CA 1.895 64.905 63.100 -0.150 0.000 0.843 193 P CB -0.317 31.321 31.700 -0.102 0.000 0.787 194 A N -0.276 122.442 122.820 -0.169 0.000 2.070 194 A HA -0.167 4.144 4.320 -0.016 0.000 0.220 194 A C 1.832 179.343 177.584 -0.121 0.000 1.159 194 A CA 1.416 53.380 52.037 -0.123 0.000 0.656 194 A CB -0.657 18.274 19.000 -0.114 0.000 0.800 194 A HN 0.123 nan 8.150 nan 0.000 0.453 195 E N -0.337 119.733 120.200 -0.216 0.000 2.476 195 E HA 0.015 4.355 4.350 -0.016 0.000 0.199 195 E C 1.245 177.771 176.600 -0.122 0.000 1.021 195 E CA 0.162 56.451 56.400 -0.185 0.000 0.907 195 E CB -0.141 29.321 29.700 -0.397 0.000 0.974 195 E HN 0.749 nan 8.360 nan 0.000 0.489 196 E N 1.581 121.719 120.200 -0.103 0.000 2.160 196 E HA -0.214 4.127 4.350 -0.016 0.000 0.195 196 E C 1.912 178.537 176.600 0.040 0.000 0.991 196 E CA 1.297 57.689 56.400 -0.013 0.000 0.810 196 E CB -0.205 29.493 29.700 -0.003 0.000 0.742 196 E HN 0.289 nan 8.360 nan 0.000 0.466 197 K N 0.574 120.990 120.400 0.028 0.000 2.218 197 K HA -0.172 4.139 4.320 -0.016 0.000 0.205 197 K C 1.125 177.760 176.600 0.059 0.000 1.046 197 K CA 1.840 58.158 56.287 0.051 0.000 0.933 197 K CB -0.209 32.313 32.500 0.037 0.000 0.728 197 K HN 0.061 nan 8.250 nan 0.000 0.454 198 N N -0.756 117.974 118.700 0.050 0.000 2.236 198 N HA -0.018 4.713 4.740 -0.016 0.000 0.196 198 N C -0.872 174.683 175.510 0.076 0.000 1.114 198 N CA -0.419 52.662 53.050 0.051 0.000 0.859 198 N CB 0.284 38.793 38.487 0.038 0.000 0.982 198 N HN 0.098 nan 8.380 nan 0.000 0.493 199 Y N 2.849 123.087 120.300 -0.103 0.000 2.539 199 Y HA 0.431 4.974 4.550 -0.012 0.000 0.352 199 Y C 0.122 175.945 175.900 -0.128 0.000 1.004 199 Y CA -1.940 56.057 58.100 -0.172 0.000 1.278 199 Y CB -0.777 37.507 38.460 -0.294 0.000 1.136 199 Y HN -0.036 nan 8.280 nan 0.000 0.528 200 A N 5.960 128.834 122.820 0.090 0.000 2.520 200 A HA 0.086 4.396 4.320 -0.016 0.000 0.235 200 A C -0.510 177.091 177.584 0.028 0.000 1.065 200 A CA -0.229 51.841 52.037 0.055 0.000 0.764 200 A CB 0.070 19.047 19.000 -0.037 0.000 1.002 200 A HN 0.865 nan 8.150 nan 0.000 0.502 201 W N 0.706 122.011 121.300 0.008 0.000 2.261 201 W HA 0.480 5.138 4.660 -0.003 0.000 0.323 201 W C 0.932 177.148 176.519 -0.505 0.000 1.243 201 W CA 0.639 57.775 57.345 -0.348 0.000 1.210 201 W CB 1.020 30.129 29.460 -0.584 0.000 1.149 201 W HN 0.939 nan 8.180 nan 0.000 0.562 202 G N 1.272 109.859 108.800 -0.355 0.000 2.476 202 G HA2 0.466 4.417 3.960 -0.016 0.000 0.286 202 G HA3 0.466 4.417 3.960 -0.016 0.000 0.286 202 G C -2.114 172.365 174.900 -0.702 0.000 1.177 202 G CA -0.463 44.169 45.100 -0.781 0.000 0.870 202 G HN 0.412 nan 8.290 nan 0.000 0.528 203 Y N -0.295 119.920 120.300 -0.141 0.000 2.326 203 Y HA 0.516 5.055 4.550 -0.018 0.000 0.329 203 Y C 0.430 176.324 175.900 -0.011 0.000 0.973 203 Y CA -0.783 57.290 58.100 -0.045 0.000 1.162 203 Y CB 2.178 40.616 38.460 -0.036 0.000 1.147 203 Y HN 0.498 nan 8.280 nan 0.000 0.456 204 R N 2.807 123.369 120.500 0.103 0.000 2.451 204 R HA 0.325 4.655 4.340 -0.016 0.000 0.307 204 R C -0.587 175.759 176.300 0.078 0.000 0.965 204 R CA -0.329 55.823 56.100 0.086 0.000 0.865 204 R CB 0.605 30.945 30.300 0.066 0.000 1.174 204 R HN 0.904 nan 8.270 nan 0.000 0.455 205 E N 2.734 122.978 120.200 0.073 0.000 2.476 205 E HA -0.261 4.080 4.350 -0.016 0.000 0.251 205 E C 0.512 177.144 176.600 0.053 0.000 1.130 205 E CA 0.768 57.199 56.400 0.052 0.000 0.736 205 E CB -1.106 28.616 29.700 0.037 0.000 1.298 205 E HN 1.189 nan 8.360 nan 0.000 0.400 206 G N -0.154 108.696 108.800 0.083 0.000 2.179 206 G HA2 -0.368 3.583 3.960 -0.016 0.000 0.260 206 G HA3 -0.368 3.583 3.960 -0.016 0.000 0.260 206 G C 0.142 175.124 174.900 0.136 0.000 0.977 206 G CA 0.819 45.969 45.100 0.083 0.000 0.641 206 G HN 0.266 nan 8.290 nan 0.000 0.533 207 K N 0.628 121.097 120.400 0.115 0.000 2.159 207 K HA 0.704 5.015 4.320 -0.016 0.000 0.266 207 K C 0.394 176.971 176.600 -0.038 0.000 0.975 207 K CA -0.086 56.224 56.287 0.040 0.000 0.865 207 K CB 1.924 34.420 32.500 -0.007 0.000 1.087 207 K HN 0.466 nan 8.250 nan 0.000 0.446 208 A N 2.434 125.131 122.820 -0.205 0.000 2.451 208 A HA 0.369 4.680 4.320 -0.016 0.000 0.266 208 A C 0.023 177.447 177.584 -0.267 0.000 1.119 208 A CA -0.386 51.332 52.037 -0.532 0.000 0.786 208 A CB -0.230 18.266 19.000 -0.839 0.000 1.061 208 A HN 0.549 nan 8.150 nan 0.000 0.503 209 V N 1.079 120.944 119.914 -0.083 0.000 3.007 209 V HA 0.724 4.835 4.120 -0.016 0.000 0.311 209 V C -0.713 175.491 176.094 0.183 0.000 1.120 209 V CA -0.806 61.559 62.300 0.108 0.000 0.980 209 V CB 1.339 33.209 31.823 0.078 0.000 1.033 209 V HN 0.955 nan 8.190 nan 0.000 0.429 210 H N 1.149 120.350 119.070 0.219 0.000 2.747 210 H HA 0.811 5.360 4.556 -0.013 0.000 0.371 210 H C 0.353 175.766 175.328 0.142 0.000 1.161 210 H CA -0.419 55.675 56.048 0.077 0.000 1.167 210 H CB 2.153 31.797 29.762 -0.196 0.000 1.732 210 H HN 1.225 nan 8.280 nan 0.000 0.544 211 A N 1.566 124.566 122.820 0.301 0.000 2.507 211 A HA 0.408 4.719 4.320 -0.016 0.000 0.235 211 A C 0.394 178.084 177.584 0.176 0.000 1.070 211 A CA 0.133 52.304 52.037 0.223 0.000 0.768 211 A CB -0.205 18.917 19.000 0.203 0.000 1.011 211 A HN 0.775 nan 8.150 nan 0.000 0.502 212 A N 1.187 124.098 122.820 0.151 0.000 2.483 212 A HA 0.506 4.817 4.320 -0.016 0.000 0.238 212 A C 0.996 178.623 177.584 0.071 0.000 1.070 212 A CA 0.209 52.311 52.037 0.107 0.000 0.770 212 A CB -0.445 18.612 19.000 0.095 0.000 1.008 212 A HN 2.339 nan 8.150 nan 0.000 0.497 213 A N 1.571 124.419 122.820 0.046 0.000 2.540 213 A HA 0.427 4.738 4.320 -0.016 0.000 0.239 213 A C 0.771 178.351 177.584 -0.007 0.000 1.061 213 A CA 0.278 52.322 52.037 0.011 0.000 0.758 213 A CB -0.737 18.266 19.000 0.004 0.000 0.991 213 A HN 2.150 nan 8.150 nan 0.000 0.502 214 V N 1.695 121.589 119.914 -0.034 0.000 2.999 214 V HA 0.583 4.694 4.120 -0.016 0.000 0.307 214 V C 0.357 176.417 176.094 -0.057 0.000 1.084 214 V CA 0.225 62.484 62.300 -0.068 0.000 1.155 214 V CB 0.587 32.352 31.823 -0.097 0.000 0.975 214 V HN 1.603 nan 8.190 nan 0.000 0.490 215 S N 1.879 117.535 115.700 -0.073 0.000 2.556 215 S HA 0.628 5.089 4.470 -0.016 0.000 0.271 215 S C -1.934 172.622 174.600 -0.073 0.000 1.135 215 S CA -0.826 57.340 58.200 -0.056 0.000 0.858 215 S CB 1.935 65.114 63.200 -0.034 0.000 1.114 215 S HN 0.600 nan 8.310 nan 0.000 0.468 216 P HA 0.053 nan 4.420 nan 0.000 0.218 216 P C 1.541 178.810 177.300 -0.052 0.000 1.149 216 P CA 1.600 64.657 63.100 -0.071 0.000 0.817 216 P CB -0.519 31.147 31.700 -0.056 0.000 0.785 217 G N 0.110 108.891 108.800 -0.031 0.000 2.484 217 G HA2 -0.063 3.888 3.960 -0.016 0.000 0.218 217 G HA3 -0.063 3.888 3.960 -0.016 0.000 0.218 217 G C 1.570 176.451 174.900 -0.032 0.000 1.130 217 G CA 0.726 45.818 45.100 -0.014 0.000 0.784 217 G HN 0.392 nan 8.290 nan 0.000 0.543 218 A N -0.125 122.665 122.820 -0.050 0.000 2.147 218 A HA 0.490 4.800 4.320 -0.016 0.000 0.211 218 A C 1.444 178.984 177.584 -0.073 0.000 1.160 218 A CA 0.053 52.059 52.037 -0.051 0.000 0.781 218 A CB -0.106 18.871 19.000 -0.039 0.000 0.842 218 A HN 0.504 nan 8.150 nan 0.000 0.475 219 L N 0.321 121.480 121.223 -0.105 0.000 3.781 219 L HA -0.290 4.040 4.340 -0.016 0.000 0.426 219 L C 0.744 177.446 176.870 -0.279 0.000 1.197 219 L CA 0.522 55.265 54.840 -0.162 0.000 0.907 219 L CB -1.429 40.597 42.059 -0.055 0.000 1.812 219 L HN 0.711 nan 8.230 nan 0.000 0.956 220 D N -0.963 119.209 120.400 -0.381 0.000 2.271 220 D HA 0.023 4.654 4.640 -0.016 0.000 0.206 220 D C 1.923 177.861 176.300 -0.604 0.000 0.967 220 D CA 0.828 54.359 54.000 -0.780 0.000 0.867 220 D CB 0.018 40.296 40.800 -0.869 0.000 0.960 220 D HN 0.376 nan 8.370 nan 0.000 0.509 221 A N 1.005 123.604 122.820 -0.369 0.000 1.908 221 A HA -0.225 4.085 4.320 -0.016 0.000 0.218 221 A C 2.041 179.431 177.584 -0.322 0.000 1.181 221 A CA 1.795 53.688 52.037 -0.240 0.000 0.627 221 A CB -0.579 18.340 19.000 -0.134 0.000 0.818 221 A HN 0.171 nan 8.150 nan 0.000 0.445 222 E N -0.595 119.242 120.200 -0.605 0.000 2.216 222 E HA 0.166 4.507 4.350 -0.016 0.000 0.192 222 E C 1.942 178.412 176.600 -0.217 0.000 0.988 222 E CA 1.160 57.099 56.400 -0.768 0.000 0.834 222 E CB -0.184 29.026 29.700 -0.817 0.000 0.772 222 E HN 0.599 nan 8.360 nan 0.000 0.479 223 A N -0.384 122.342 122.820 -0.157 0.000 2.013 223 A HA 0.110 4.421 4.320 -0.016 0.000 0.204 223 A C 0.764 178.488 177.584 0.232 0.000 1.262 223 A CA 0.483 52.578 52.037 0.097 0.000 0.800 223 A CB 0.042 19.173 19.000 0.219 0.000 0.909 223 A HN 0.381 nan 8.150 nan 0.000 0.472 224 Y N -3.785 116.558 120.300 0.071 0.000 2.898 224 Y HA 0.520 5.060 4.550 -0.017 0.000 0.249 224 Y C 0.780 176.713 175.900 0.055 0.000 1.108 224 Y CA -0.382 57.768 58.100 0.083 0.000 1.184 224 Y CB -0.312 38.206 38.460 0.097 0.000 1.245 224 Y HN 0.005 nan 8.280 nan 0.000 0.611 225 G N 0.646 109.426 108.800 -0.032 0.000 3.233 225 G HA2 0.365 4.315 3.960 -0.016 0.000 0.234 225 G HA3 0.365 4.315 3.960 -0.016 0.000 0.234 225 G C -0.283 174.604 174.900 -0.022 0.000 1.137 225 G CA 0.003 45.072 45.100 -0.051 0.000 0.763 225 G HN 0.129 nan 8.290 nan 0.000 0.549 226 V N 0.584 120.493 119.914 -0.007 0.000 2.607 226 V HA 0.433 4.544 4.120 -0.016 0.000 0.289 226 V C -0.275 175.741 176.094 -0.129 0.000 1.053 226 V CA -0.407 61.835 62.300 -0.097 0.000 0.996 226 V CB 1.483 33.187 31.823 -0.200 0.000 0.995 226 V HN 0.136 nan 8.190 nan 0.000 0.476 227 K N 2.301 122.583 120.400 -0.196 0.000 2.324 227 K HA 0.794 5.105 4.320 -0.016 0.000 0.253 227 K C -0.559 175.912 176.600 -0.215 0.000 0.932 227 K CA -0.204 55.962 56.287 -0.202 0.000 0.799 227 K CB 2.034 34.340 32.500 -0.324 0.000 1.154 227 K HN 0.697 nan 8.250 nan 0.000 0.425 228 S N 0.030 115.668 115.700 -0.104 0.000 2.625 228 S HA 0.623 5.084 4.470 -0.016 0.000 0.271 228 S C -1.175 173.469 174.600 0.075 0.000 1.161 228 S CA -0.707 57.423 58.200 -0.116 0.000 0.820 228 S CB 0.996 64.094 63.200 -0.171 0.000 1.137 228 S HN 0.688 nan 8.310 nan 0.000 0.470 229 T N 0.101 114.684 114.554 0.047 0.000 2.912 229 T HA 0.515 4.856 4.350 -0.016 0.000 0.280 229 T C 1.247 176.030 174.700 0.139 0.000 0.989 229 T CA -0.528 61.649 62.100 0.129 0.000 0.995 229 T CB 0.763 69.642 68.868 0.019 0.000 1.077 229 T HN 0.422 nan 8.240 nan 0.000 0.531 230 I N 0.714 121.380 120.570 0.160 0.000 2.361 230 I HA -0.044 4.116 4.170 -0.016 0.000 0.251 230 I C 2.344 178.546 176.117 0.141 0.000 1.133 230 I CA 1.440 62.836 61.300 0.161 0.000 1.413 230 I CB -0.592 37.521 38.000 0.188 0.000 1.073 230 I HN 0.814 nan 8.210 nan 0.000 0.424 231 E N -0.043 120.122 120.200 -0.059 0.000 2.047 231 E HA -0.216 4.124 4.350 -0.016 0.000 0.191 231 E C 1.682 178.335 176.600 0.089 0.000 0.987 231 E CA 1.437 57.801 56.400 -0.059 0.000 0.799 231 E CB -0.160 29.400 29.700 -0.234 0.000 0.752 231 E HN 0.472 nan 8.360 nan 0.000 0.449 232 D N 0.100 120.526 120.400 0.043 0.000 2.144 232 D HA -0.111 4.519 4.640 -0.016 0.000 0.200 232 D C 1.822 178.215 176.300 0.154 0.000 0.978 232 D CA 0.889 54.917 54.000 0.047 0.000 0.833 232 D CB 0.007 40.757 40.800 -0.084 0.000 0.961 232 D HN 0.074 nan 8.370 nan 0.000 0.470 233 M N 0.251 119.962 119.600 0.183 0.000 2.175 233 M HA 0.031 4.502 4.480 -0.016 0.000 0.264 233 M C 2.215 178.688 176.300 0.289 0.000 1.063 233 M CA 0.614 56.085 55.300 0.286 0.000 1.119 233 M CB -1.046 31.705 32.600 0.253 0.000 1.377 233 M HN -0.027 nan 8.290 nan 0.000 0.415 234 A N -0.042 122.928 122.820 0.250 0.000 1.902 234 A HA -0.191 4.119 4.320 -0.016 0.000 0.217 234 A C 2.386 180.046 177.584 0.126 0.000 1.181 234 A CA 1.845 53.995 52.037 0.187 0.000 0.623 234 A CB -0.703 18.445 19.000 0.246 0.000 0.818 234 A HN 0.456 nan 8.150 nan 0.000 0.443 235 R N -1.370 119.226 120.500 0.161 0.000 2.096 235 R HA -0.174 4.157 4.340 -0.016 0.000 0.235 235 R C 2.145 178.550 176.300 0.176 0.000 1.127 235 R CA 1.546 57.722 56.100 0.127 0.000 0.968 235 R CB -0.374 30.001 30.300 0.126 0.000 0.861 235 R HN 0.836 nan 8.270 nan 0.000 0.440 236 W N 0.438 121.756 121.300 0.030 0.000 2.335 236 W HA -0.218 4.434 4.660 -0.015 0.000 0.311 236 W C 1.461 177.923 176.519 -0.096 0.000 1.213 236 W CA 1.271 58.627 57.345 0.018 0.000 1.274 236 W CB -0.069 29.444 29.460 0.088 0.000 1.148 236 W HN -0.026 nan 8.180 nan 0.000 0.498 237 V N 1.325 121.181 119.914 -0.097 0.000 2.295 237 V HA -0.355 3.756 4.120 -0.016 0.000 0.246 237 V C 2.384 178.157 176.094 -0.535 0.000 1.049 237 V CA 2.310 64.346 62.300 -0.441 0.000 1.024 237 V CB -1.154 30.534 31.823 -0.225 0.000 0.648 237 V HN 0.251 nan 8.190 nan 0.000 0.447 238 Q N -0.112 119.519 119.800 -0.282 0.000 2.112 238 Q HA -0.212 4.118 4.340 -0.016 0.000 0.206 238 Q C 2.485 178.305 176.000 -0.299 0.000 0.987 238 Q CA 2.095 57.743 55.803 -0.257 0.000 0.858 238 Q CB -0.313 28.344 28.738 -0.135 0.000 0.905 238 Q HN 0.613 nan 8.270 nan 0.000 0.420 239 S N 0.764 116.303 115.700 -0.268 0.000 2.383 239 S HA -0.083 4.377 4.470 -0.016 0.000 0.227 239 S C 1.516 175.864 174.600 -0.421 0.000 1.026 239 S CA 0.908 58.957 58.200 -0.252 0.000 0.981 239 S CB -0.167 62.966 63.200 -0.112 0.000 0.818 239 S HN 0.374 nan 8.310 nan 0.000 0.472 240 N N 1.043 119.318 118.700 -0.708 0.000 2.409 240 N HA 0.124 4.855 4.740 -0.016 0.000 0.179 240 N C 1.546 176.557 175.510 -0.832 0.000 1.032 240 N CA 0.511 53.041 53.050 -0.867 0.000 0.898 240 N CB -0.110 37.604 38.487 -1.289 0.000 0.971 240 N HN 0.336 nan 8.380 nan 0.000 0.441 241 L N 0.528 121.265 121.223 -0.809 0.000 2.109 241 L HA -0.020 4.310 4.340 -0.016 0.000 0.207 241 L C 0.665 177.357 176.870 -0.297 0.000 1.086 241 L CA 1.118 55.645 54.840 -0.521 0.000 0.760 241 L CB 0.116 41.915 42.059 -0.434 0.000 0.910 241 L HN -0.087 nan 8.230 nan 0.000 0.437 242 K N -0.530 119.706 120.400 -0.272 0.000 2.954 242 K HA 0.198 4.509 4.320 -0.016 0.000 0.171 242 K C -1.892 174.614 176.600 -0.155 0.000 1.079 242 K CA -1.183 54.996 56.287 -0.180 0.000 0.908 242 K CB 1.300 33.711 32.500 -0.150 0.000 1.142 242 K HN -0.102 nan 8.250 nan 0.000 0.613 243 P HA -0.146 nan 4.420 nan 0.000 0.218 243 P C 1.080 178.335 177.300 -0.075 0.000 1.149 243 P CA 0.894 63.924 63.100 -0.117 0.000 0.817 243 P CB 0.271 31.907 31.700 -0.106 0.000 0.785 244 L N -0.329 120.851 121.223 -0.071 0.000 2.551 244 L HA -0.061 4.270 4.340 -0.016 0.000 0.228 244 L C 1.181 178.022 176.870 -0.048 0.000 1.153 244 L CA 1.183 55.992 54.840 -0.052 0.000 0.851 244 L CB -0.856 41.173 42.059 -0.049 0.000 0.959 244 L HN -0.047 nan 8.230 nan 0.000 0.451 245 D N 0.019 120.385 120.400 -0.057 0.000 2.349 245 D HA 0.144 4.775 4.640 -0.016 0.000 0.215 245 D C 0.832 177.109 176.300 -0.038 0.000 1.016 245 D CA 0.353 54.324 54.000 -0.049 0.000 0.870 245 D CB 0.315 41.079 40.800 -0.060 0.000 0.917 245 D HN 0.215 nan 8.370 nan 0.000 0.524 246 I N 1.650 122.199 120.570 -0.035 0.000 2.496 246 I HA -0.009 4.152 4.170 -0.016 0.000 0.285 246 I C 1.438 177.548 176.117 -0.012 0.000 1.080 246 I CA -0.306 60.983 61.300 -0.018 0.000 1.404 246 I CB 0.834 38.828 38.000 -0.010 0.000 1.403 246 I HN -0.197 nan 8.210 nan 0.000 0.539 247 N N 3.805 122.501 118.700 -0.006 0.000 2.216 247 N HA -0.082 4.649 4.740 -0.016 0.000 0.183 247 N C 0.121 175.630 175.510 -0.002 0.000 1.017 247 N CA 0.847 53.894 53.050 -0.006 0.000 0.861 247 N CB -0.036 38.448 38.487 -0.005 0.000 0.986 247 N HN 0.552 nan 8.380 nan 0.000 0.428 248 E N 1.364 121.566 120.200 0.003 0.000 2.220 248 E HA 0.055 4.396 4.350 -0.016 0.000 0.272 248 E C 0.865 177.468 176.600 0.006 0.000 1.099 248 E CA 0.065 56.468 56.400 0.005 0.000 0.907 248 E CB 0.716 30.422 29.700 0.010 0.000 1.022 248 E HN 0.199 nan 8.360 nan 0.000 0.428 249 K N 1.360 121.762 120.400 0.002 0.000 2.032 249 K HA -0.184 4.127 4.320 -0.016 0.000 0.209 249 K C 1.921 178.526 176.600 0.008 0.000 1.048 249 K CA 1.886 58.174 56.287 0.003 0.000 0.927 249 K CB -0.313 32.187 32.500 0.001 0.000 0.712 249 K HN 0.578 nan 8.250 nan 0.000 0.441 250 T N 0.148 114.708 114.554 0.010 0.000 2.951 250 T HA -0.062 4.279 4.350 -0.016 0.000 0.268 250 T C 1.874 176.590 174.700 0.027 0.000 1.073 250 T CA 0.609 62.719 62.100 0.016 0.000 1.134 250 T CB -0.165 68.710 68.868 0.011 0.000 0.884 250 T HN 0.035 nan 8.240 nan 0.000 0.479 251 L N 1.287 122.527 121.223 0.028 0.000 2.072 251 L HA 0.079 4.410 4.340 -0.016 0.000 0.205 251 L C 2.802 179.699 176.870 0.044 0.000 1.079 251 L CA 1.781 56.650 54.840 0.048 0.000 0.752 251 L CB -1.105 40.986 42.059 0.054 0.000 0.906 251 L HN 0.397 nan 8.230 nan 0.000 0.436 252 Q N -0.791 119.022 119.800 0.022 0.000 2.045 252 Q HA -0.304 4.026 4.340 -0.016 0.000 0.206 252 Q C 2.156 178.162 176.000 0.011 0.000 0.991 252 Q CA 2.470 58.276 55.803 0.005 0.000 0.851 252 Q CB -0.208 28.527 28.738 -0.005 0.000 0.911 252 Q HN 0.675 nan 8.270 nan 0.000 0.418 253 Q N -0.621 119.191 119.800 0.020 0.000 2.061 253 Q HA -0.145 4.186 4.340 -0.016 0.000 0.204 253 Q C 2.120 178.152 176.000 0.052 0.000 0.984 253 Q CA 1.285 57.105 55.803 0.029 0.000 0.846 253 Q CB -0.379 28.377 28.738 0.030 0.000 0.902 253 Q HN 0.605 nan 8.270 nan 0.000 0.421 254 G N 1.145 109.985 108.800 0.066 0.000 2.440 254 G HA2 -0.258 3.693 3.960 -0.016 0.000 0.218 254 G HA3 -0.258 3.693 3.960 -0.016 0.000 0.218 254 G C 1.415 176.390 174.900 0.124 0.000 1.154 254 G CA 0.891 46.052 45.100 0.102 0.000 0.767 254 G HN 0.240 nan 8.290 nan 0.000 0.552 255 I N 0.349 120.974 120.570 0.091 0.000 2.163 255 I HA -0.250 3.911 4.170 -0.016 0.000 0.243 255 I C 3.066 179.218 176.117 0.059 0.000 1.085 255 I CA 1.407 62.748 61.300 0.068 0.000 1.347 255 I CB -0.345 37.637 38.000 -0.030 0.000 1.044 255 I HN 0.251 nan 8.210 nan 0.000 0.408 256 Q N 0.506 120.324 119.800 0.030 0.000 2.096 256 Q HA -0.192 4.139 4.340 -0.016 0.000 0.204 256 Q C 2.386 178.420 176.000 0.058 0.000 0.982 256 Q CA 1.417 57.230 55.803 0.017 0.000 0.850 256 Q CB -0.223 28.512 28.738 -0.003 0.000 0.901 256 Q HN 0.525 nan 8.270 nan 0.000 0.422 257 L N 0.135 121.418 121.223 0.101 0.000 2.083 257 L HA -0.171 4.159 4.340 -0.016 0.000 0.209 257 L C 2.455 179.482 176.870 0.262 0.000 1.083 257 L CA 0.931 55.871 54.840 0.166 0.000 0.752 257 L CB -0.542 41.624 42.059 0.178 0.000 0.899 257 L HN 0.220 nan 8.230 nan 0.000 0.433 258 A N -0.842 122.132 122.820 0.256 0.000 2.067 258 A HA -0.174 4.136 4.320 -0.016 0.000 0.219 258 A C 2.062 179.876 177.584 0.385 0.000 1.158 258 A CA 1.136 53.379 52.037 0.343 0.000 0.661 258 A CB -0.253 18.978 19.000 0.386 0.000 0.801 258 A HN 0.500 nan 8.150 nan 0.000 0.452 259 Q N 0.123 120.063 119.800 0.232 0.000 2.280 259 Q HA 0.173 4.503 4.340 -0.016 0.000 0.201 259 Q C -0.131 175.889 176.000 0.033 0.000 0.890 259 Q CA -0.301 55.571 55.803 0.116 0.000 0.947 259 Q CB 0.353 29.075 28.738 -0.027 0.000 1.081 259 Q HN 0.497 nan 8.270 nan 0.000 0.502 260 S N 1.063 116.771 115.700 0.014 0.000 2.585 260 S HA 0.206 4.667 4.470 -0.016 0.000 0.273 260 S C 0.066 174.479 174.600 -0.311 0.000 1.339 260 S CA -0.178 57.881 58.200 -0.236 0.000 1.028 260 S CB 0.575 63.514 63.200 -0.434 0.000 0.906 260 S HN 0.228 nan 8.310 nan 0.000 0.528 261 R N 1.548 121.830 120.500 -0.363 0.000 2.204 261 R HA 0.247 4.578 4.340 -0.016 0.000 0.341 261 R C -0.341 175.774 176.300 -0.308 0.000 1.035 261 R CA -0.112 55.877 56.100 -0.185 0.000 0.887 261 R CB 0.316 30.488 30.300 -0.213 0.000 1.114 261 R HN 0.688 nan 8.270 nan 0.000 0.473 262 Y N 0.627 120.928 120.300 0.001 0.000 2.479 262 Y HA 0.148 4.688 4.550 -0.015 0.000 0.283 262 Y C 0.119 175.676 175.900 -0.572 0.000 1.109 262 Y CA 0.268 58.197 58.100 -0.286 0.000 1.239 262 Y CB 0.524 38.831 38.460 -0.254 0.000 1.108 262 Y HN 0.454 nan 8.280 nan 0.000 0.548 263 W N -0.262 121.213 121.300 0.292 0.000 3.107 263 W HA 0.548 5.199 4.660 -0.015 0.000 0.331 263 W C -0.935 175.696 176.519 0.187 0.000 1.204 263 W CA -0.998 56.472 57.345 0.209 0.000 1.184 263 W CB 1.130 30.697 29.460 0.179 0.000 1.421 263 W HN -0.461 nan 8.180 nan 0.000 0.544 264 Q N 1.457 121.455 119.800 0.330 0.000 2.340 264 Q HA 0.672 5.003 4.340 -0.016 0.000 0.268 264 Q C -0.926 175.097 176.000 0.038 0.000 1.031 264 Q CA -0.533 55.297 55.803 0.044 0.000 0.804 264 Q CB 1.960 30.658 28.738 -0.066 0.000 1.286 264 Q HN 0.502 nan 8.270 nan 0.000 0.448 265 T N 1.020 115.548 114.554 -0.043 0.000 2.930 265 T HA 0.642 4.983 4.350 -0.016 0.000 0.313 265 T C 0.621 175.274 174.700 -0.079 0.000 1.019 265 T CA -0.041 62.042 62.100 -0.029 0.000 1.004 265 T CB 1.267 70.141 68.868 0.010 0.000 0.987 265 T HN 0.959 nan 8.240 nan 0.000 0.456 266 G N 3.840 112.593 108.800 -0.079 0.000 2.596 266 G HA2 -0.313 3.638 3.960 -0.016 0.000 0.304 266 G HA3 -0.313 3.638 3.960 -0.016 0.000 0.304 266 G C 0.370 175.185 174.900 -0.141 0.000 1.189 266 G CA 0.595 45.645 45.100 -0.084 0.000 0.986 266 G HN 0.671 nan 8.290 nan 0.000 0.548 267 D N 0.900 121.226 120.400 -0.122 0.000 2.339 267 D HA 0.170 4.801 4.640 -0.016 0.000 0.217 267 D C 1.178 177.369 176.300 -0.183 0.000 1.050 267 D CA 0.219 54.139 54.000 -0.133 0.000 0.856 267 D CB 0.192 40.954 40.800 -0.063 0.000 0.922 267 D HN 0.314 nan 8.370 nan 0.000 0.518 268 M N 0.749 120.238 119.600 -0.185 0.000 2.363 268 M HA 0.256 4.727 4.480 -0.016 0.000 0.343 268 M C -1.507 174.663 176.300 -0.216 0.000 1.165 268 M CA -0.455 54.801 55.300 -0.072 0.000 1.046 268 M CB 1.240 33.886 32.600 0.076 0.000 1.648 268 M HN -0.212 nan 8.290 nan 0.000 0.452 269 Y N 1.926 122.332 120.300 0.177 0.000 2.393 269 Y HA 0.382 4.923 4.550 -0.016 0.000 0.341 269 Y C -0.201 175.854 175.900 0.259 0.000 0.988 269 Y CA -0.686 57.531 58.100 0.196 0.000 1.078 269 Y CB 1.535 40.077 38.460 0.135 0.000 1.203 269 Y HN 0.565 nan 8.280 nan 0.000 0.453 270 Q N 1.959 122.038 119.800 0.466 0.000 2.296 270 Q HA 0.573 4.903 4.340 -0.016 0.000 0.257 270 Q C -0.036 176.264 176.000 0.499 0.000 0.942 270 Q CA -0.219 55.859 55.803 0.460 0.000 0.939 270 Q CB 1.207 30.235 28.738 0.483 0.000 1.198 270 Q HN 0.892 nan 8.270 nan 0.000 0.429 271 G N 2.779 111.841 108.800 0.437 0.000 2.736 271 G HA2 0.494 4.445 3.960 -0.016 0.000 0.229 271 G HA3 0.494 4.445 3.960 -0.016 0.000 0.229 271 G C -0.943 174.131 174.900 0.291 0.000 1.380 271 G CA -0.849 44.536 45.100 0.476 0.000 1.040 271 G HN 0.599 nan 8.290 nan 0.000 0.568 272 L N 1.155 122.525 121.223 0.245 0.000 2.270 272 L HA 0.457 4.788 4.340 -0.016 0.000 0.286 272 L C 1.374 178.295 176.870 0.084 0.000 1.059 272 L CA 0.397 55.252 54.840 0.025 0.000 0.839 272 L CB 0.448 42.508 42.059 0.001 0.000 1.221 272 L HN 1.043 nan 8.230 nan 0.000 0.431 273 G N 2.142 110.962 108.800 0.033 0.000 4.655 273 G HA2 -0.309 3.641 3.960 -0.016 0.000 0.220 273 G HA3 -0.309 3.641 3.960 -0.016 0.000 0.220 273 G C 0.028 174.954 174.900 0.044 0.000 1.403 273 G CA -0.159 44.948 45.100 0.011 0.000 0.931 273 G HN 0.522 nan 8.290 nan 0.000 0.654 274 W N 2.503 123.911 121.300 0.180 0.000 2.170 274 W HA 0.536 5.187 4.660 -0.015 0.000 0.342 274 W C 0.858 177.497 176.519 0.201 0.000 1.294 274 W CA -0.007 57.437 57.345 0.164 0.000 1.246 274 W CB 0.347 29.881 29.460 0.124 0.000 1.156 274 W HN 0.372 nan 8.180 nan 0.000 0.572 275 E N 1.681 122.204 120.200 0.538 0.000 2.256 275 E HA 0.594 4.935 4.350 -0.016 0.000 0.267 275 E C -0.831 176.052 176.600 0.471 0.000 0.892 275 E CA -1.149 55.538 56.400 0.478 0.000 0.775 275 E CB 1.802 31.773 29.700 0.452 0.000 1.207 275 E HN 0.182 nan 8.360 nan 0.000 0.420 276 M N 1.793 121.624 119.600 0.384 0.000 2.550 276 M HA 0.471 4.942 4.480 -0.016 0.000 0.292 276 M C -1.591 174.920 176.300 0.351 0.000 1.221 276 M CA -0.384 55.083 55.300 0.279 0.000 0.873 276 M CB 1.777 34.480 32.600 0.172 0.000 1.727 276 M HN 0.306 nan 8.290 nan 0.000 0.459 277 L N 0.359 121.759 121.223 0.296 0.000 2.371 277 L HA 0.557 4.888 4.340 -0.016 0.000 0.262 277 L C -0.718 176.328 176.870 0.293 0.000 1.006 277 L CA -0.724 54.305 54.840 0.315 0.000 0.818 277 L CB 1.736 43.895 42.059 0.167 0.000 1.354 277 L HN 0.549 nan 8.230 nan 0.000 0.415 278 D N 0.937 121.508 120.400 0.286 0.000 2.455 278 D HA -0.048 4.583 4.640 -0.016 0.000 0.241 278 D C -0.899 175.547 176.300 0.244 0.000 1.138 278 D CA 0.307 54.432 54.000 0.207 0.000 0.877 278 D CB 1.051 41.947 40.800 0.159 0.000 1.187 278 D HN 0.365 nan 8.370 nan 0.000 0.451 279 W N 4.617 125.967 121.300 0.082 0.000 2.469 279 W HA 0.275 4.926 4.660 -0.016 0.000 0.320 279 W C -2.344 174.217 176.519 0.070 0.000 1.086 279 W CA -1.865 55.542 57.345 0.103 0.000 1.211 279 W CB 1.275 30.811 29.460 0.126 0.000 1.298 279 W HN 0.221 nan 8.180 nan 0.000 0.525 280 P HA 0.157 nan 4.420 nan 0.000 0.279 280 P C -0.597 176.383 177.300 -0.533 0.000 1.239 280 P CA -0.048 62.290 63.100 -1.269 0.000 0.789 280 P CB 1.551 32.654 31.700 -0.994 0.000 0.933 281 V N -0.310 119.332 119.914 -0.454 0.000 2.472 281 V HA 0.428 4.538 4.120 -0.016 0.000 0.290 281 V C 0.358 176.285 176.094 -0.278 0.000 1.037 281 V CA -1.080 61.096 62.300 -0.207 0.000 0.908 281 V CB 1.138 32.880 31.823 -0.136 0.000 0.985 281 V HN 0.459 nan 8.190 nan 0.000 0.454 282 N N 5.866 124.408 118.700 -0.263 0.000 2.452 282 N HA 0.216 4.946 4.740 -0.016 0.000 0.266 282 N C -1.289 173.946 175.510 -0.457 0.000 1.209 282 N CA -1.676 51.185 53.050 -0.314 0.000 0.929 282 N CB 1.607 39.958 38.487 -0.227 0.000 1.063 282 N HN 0.544 nan 8.380 nan 0.000 0.472 283 P HA -0.141 nan 4.420 nan 0.000 0.218 283 P C 0.280 177.250 177.300 -0.550 0.000 1.148 283 P CA 1.231 63.742 63.100 -0.982 0.000 0.822 283 P CB 0.190 30.904 31.700 -1.644 0.000 0.784 284 D N -0.150 120.008 120.400 -0.404 0.000 2.347 284 D HA -0.100 4.531 4.640 -0.016 0.000 0.215 284 D C 1.766 177.949 176.300 -0.195 0.000 0.976 284 D CA 0.961 54.809 54.000 -0.253 0.000 0.884 284 D CB -0.963 39.717 40.800 -0.200 0.000 0.915 284 D HN 0.236 nan 8.370 nan 0.000 0.526 285 S N -0.068 115.502 115.700 -0.216 0.000 2.470 285 S HA 0.034 4.494 4.470 -0.016 0.000 0.225 285 S C 1.105 175.627 174.600 -0.130 0.000 1.006 285 S CA -0.374 57.734 58.200 -0.154 0.000 0.934 285 S CB -0.562 62.550 63.200 -0.147 0.000 0.778 285 S HN 0.234 nan 8.310 nan 0.000 0.517 295 A N 6.040 128.883 122.820 0.038 0.000 1.930 295 A HA 0.133 4.444 4.320 -0.016 0.000 0.217 295 A C 0.603 178.223 177.584 0.061 0.000 1.175 295 A CA 1.342 53.406 52.037 0.046 0.000 0.627 295 A CB 0.222 19.242 19.000 0.034 0.000 0.815 295 A HN 0.595 nan 8.150 nan 0.000 0.443 296 L N -1.678 119.582 121.223 0.062 0.000 2.516 296 L HA 0.665 4.996 4.340 -0.016 0.000 0.267 296 L C -1.337 175.580 176.870 0.079 0.000 0.957 296 L CA -0.644 54.242 54.840 0.076 0.000 0.860 296 L CB 1.942 44.044 42.059 0.072 0.000 1.265 296 L HN 0.074 nan 8.230 nan 0.000 0.403 297 A N 4.483 127.356 122.820 0.088 0.000 2.466 297 A HA 0.823 5.133 4.320 -0.016 0.000 0.291 297 A C -0.344 177.284 177.584 0.073 0.000 1.234 297 A CA -0.110 51.968 52.037 0.069 0.000 0.752 297 A CB 1.165 20.193 19.000 0.047 0.000 1.153 297 A HN 0.915 nan 8.150 nan 0.000 0.458 298 A N 3.397 126.264 122.820 0.078 0.000 2.289 298 A HA 0.748 5.059 4.320 -0.016 0.000 0.298 298 A C 0.078 177.607 177.584 -0.093 0.000 1.208 298 A CA -0.453 51.600 52.037 0.026 0.000 0.845 298 A CB 0.389 19.467 19.000 0.129 0.000 1.125 298 A HN 0.667 nan 8.150 nan 0.000 0.517 299 R N 2.584 122.992 120.500 -0.153 0.000 2.575 299 R HA 0.432 4.762 4.340 -0.016 0.000 0.293 299 R C -3.179 172.994 176.300 -0.212 0.000 0.983 299 R CA -2.151 53.864 56.100 -0.141 0.000 0.887 299 R CB 1.665 31.926 30.300 -0.064 0.000 1.184 299 R HN 0.407 nan 8.270 nan 0.000 0.445 300 P HA 0.014 nan 4.420 nan 0.000 0.268 300 P C -0.308 176.934 177.300 -0.097 0.000 1.205 300 P CA -0.230 62.759 63.100 -0.186 0.000 0.771 300 P CB 0.626 32.247 31.700 -0.132 0.000 0.858 301 V N 0.103 119.975 119.914 -0.070 0.000 2.628 301 V HA 0.555 4.665 4.120 -0.016 0.000 0.306 301 V C -0.209 176.003 176.094 0.197 0.000 1.045 301 V CA -1.094 61.247 62.300 0.068 0.000 0.905 301 V CB 1.914 33.760 31.823 0.039 0.000 0.997 301 V HN 0.347 nan 8.190 nan 0.000 0.436 302 K N 3.083 123.631 120.400 0.247 0.000 2.211 302 K HA 0.751 5.062 4.320 -0.016 0.000 0.275 302 K C 0.105 176.915 176.600 0.349 0.000 1.024 302 K CA -0.288 56.146 56.287 0.244 0.000 0.887 302 K CB 1.421 34.002 32.500 0.136 0.000 1.084 302 K HN 1.161 nan 8.250 nan 0.000 0.463 303 A N 5.254 128.247 122.820 0.289 0.000 2.440 303 A HA 0.256 4.566 4.320 -0.016 0.000 0.251 303 A C -0.061 177.473 177.584 -0.082 0.000 1.089 303 A CA -0.309 51.694 52.037 -0.057 0.000 0.779 303 A CB -0.093 18.833 19.000 -0.123 0.000 1.022 303 A HN 0.814 nan 8.150 nan 0.000 0.492 304 I N 2.706 123.157 120.570 -0.198 0.000 2.291 304 I HA 0.206 4.367 4.170 -0.016 0.000 0.290 304 I C -0.161 175.859 176.117 -0.162 0.000 1.050 304 I CA 0.171 61.402 61.300 -0.115 0.000 1.245 304 I CB 1.068 39.023 38.000 -0.076 0.000 1.405 304 I HN 0.519 nan 8.210 nan 0.000 0.478 305 T N 6.614 121.108 114.554 -0.100 0.000 2.893 305 T HA 0.406 4.747 4.350 -0.016 0.000 0.324 305 T C -1.836 172.827 174.700 -0.061 0.000 1.082 305 T CA -0.966 61.083 62.100 -0.085 0.000 0.983 305 T CB 0.828 69.665 68.868 -0.052 0.000 1.005 305 T HN 0.436 nan 8.240 nan 0.000 0.475 306 P HA 0.548 nan 4.420 nan 0.000 0.281 306 P C -3.049 174.165 177.300 -0.143 0.000 1.281 306 P CA -2.210 60.835 63.100 -0.092 0.000 0.811 306 P CB 0.035 31.695 31.700 -0.067 0.000 1.154 307 P HA 0.067 nan 4.420 nan 0.000 0.266 307 P C -0.350 176.784 177.300 -0.277 0.000 1.195 307 P CA 0.431 63.329 63.100 -0.337 0.000 0.768 307 P CB -0.056 31.282 31.700 -0.604 0.000 0.838 308 T N 5.610 120.000 114.554 -0.274 0.000 2.779 308 T HA 0.225 4.565 4.350 -0.016 0.000 0.296 308 T C -2.109 172.452 174.700 -0.231 0.000 0.938 308 T CA -1.066 60.902 62.100 -0.220 0.000 1.119 308 T CB -0.240 68.493 68.868 -0.226 0.000 0.891 308 T HN 0.270 nan 8.240 nan 0.000 0.526 309 P HA 0.175 nan 4.420 nan 0.000 0.269 309 P C -0.369 176.851 177.300 -0.132 0.000 1.217 309 P CA -0.449 62.568 63.100 -0.139 0.000 0.783 309 P CB 0.292 31.934 31.700 -0.096 0.000 0.898 310 A N 2.411 125.167 122.820 -0.107 0.000 2.581 310 A HA 0.002 4.313 4.320 -0.016 0.000 0.257 310 A C 0.193 177.716 177.584 -0.101 0.000 1.022 310 A CA 0.351 52.330 52.037 -0.098 0.000 0.812 310 A CB -0.927 18.029 19.000 -0.074 0.000 0.918 310 A HN 0.364 nan 8.150 nan 0.000 0.516 311 V N 6.056 125.901 119.914 -0.116 0.000 2.385 311 V HA 0.132 4.242 4.120 -0.016 0.000 0.269 311 V C 1.582 177.630 176.094 -0.077 0.000 1.043 311 V CA -0.238 62.002 62.300 -0.100 0.000 0.906 311 V CB 0.863 32.610 31.823 -0.127 0.000 0.995 311 V HN 1.060 nan 8.190 nan 0.000 0.467 312 R N 3.561 124.025 120.500 -0.059 0.000 2.105 312 R HA -0.068 4.263 4.340 -0.016 0.000 0.239 312 R C 1.400 177.681 176.300 -0.031 0.000 1.135 312 R CA 1.376 57.445 56.100 -0.053 0.000 0.967 312 R CB -0.058 30.213 30.300 -0.047 0.000 0.861 312 R HN 0.767 nan 8.270 nan 0.000 0.442 313 A N 1.307 124.134 122.820 0.012 0.000 3.077 313 A HA 0.218 4.529 4.320 -0.016 0.000 0.255 313 A C -0.576 177.094 177.584 0.142 0.000 1.728 313 A CA 0.151 52.251 52.037 0.105 0.000 1.383 313 A CB 0.040 19.114 19.000 0.123 0.000 1.097 313 A HN 0.050 nan 8.150 nan 0.000 0.634 314 S N 0.301 116.050 115.700 0.082 0.000 2.549 314 S HA 0.493 4.954 4.470 -0.016 0.000 0.280 314 S C -0.965 173.681 174.600 0.077 0.000 1.109 314 S CA -0.589 57.666 58.200 0.092 0.000 0.905 314 S CB 1.180 64.350 63.200 -0.051 0.000 1.081 314 S HN 0.667 nan 8.310 nan 0.000 0.477 315 W N 4.153 125.451 121.300 -0.004 0.000 2.342 315 W HA 0.542 5.192 4.660 -0.016 0.000 0.310 315 W C -1.769 174.579 176.519 -0.285 0.000 1.128 315 W CA -0.482 56.788 57.345 -0.125 0.000 1.322 315 W CB 0.496 30.006 29.460 0.082 0.000 1.251 315 W HN 0.342 nan 8.180 nan 0.000 0.439 316 V N 7.613 127.072 119.914 -0.759 0.000 2.417 316 V HA 0.419 4.530 4.120 -0.016 0.000 0.291 316 V C -0.035 175.610 176.094 -0.748 0.000 1.024 316 V CA -0.396 61.407 62.300 -0.827 0.000 0.861 316 V CB 1.250 32.096 31.823 -1.628 0.000 0.985 316 V HN 0.663 nan 8.190 nan 0.000 0.436 317 H N 2.492 121.447 119.070 -0.192 0.000 2.981 317 H HA 0.909 5.456 4.556 -0.015 0.000 0.327 317 H C -1.303 174.225 175.328 0.334 0.000 1.342 317 H CA -1.282 54.761 56.048 -0.009 0.000 1.123 317 H CB 2.270 32.049 29.762 0.027 0.000 1.851 317 H HN 0.441 nan 8.280 nan 0.000 0.531 318 K N 1.209 121.655 120.400 0.076 0.000 2.570 318 K HA 0.253 4.564 4.320 -0.016 0.000 0.256 318 K C -1.324 175.300 176.600 0.039 0.000 0.939 318 K CA -0.055 56.225 56.287 -0.011 0.000 0.833 318 K CB 2.084 34.573 32.500 -0.019 0.000 1.318 318 K HN 0.932 nan 8.250 nan 0.000 0.433 319 T N -0.127 114.481 114.554 0.089 0.000 2.918 319 T HA 0.883 5.224 4.350 -0.016 0.000 0.283 319 T C 0.293 175.043 174.700 0.083 0.000 1.001 319 T CA -0.414 61.802 62.100 0.194 0.000 1.041 319 T CB 1.603 70.525 68.868 0.090 0.000 1.028 319 T HN 0.653 nan 8.240 nan 0.000 0.511 320 G N -0.681 108.179 108.800 0.101 0.000 2.742 320 G HA2 0.735 4.686 3.960 -0.016 0.000 0.296 320 G HA3 0.735 4.686 3.960 -0.016 0.000 0.296 320 G C -1.576 173.383 174.900 0.097 0.000 1.436 320 G CA -0.558 44.594 45.100 0.087 0.000 0.928 320 G HN 1.142 nan 8.290 nan 0.000 0.520 321 A N 0.380 123.254 122.820 0.089 0.000 2.549 321 A HA 0.976 5.287 4.320 -0.016 0.000 0.297 321 A C 0.036 177.695 177.584 0.125 0.000 1.061 321 A CA 0.114 52.222 52.037 0.118 0.000 0.690 321 A CB 1.713 20.749 19.000 0.061 0.000 1.287 321 A HN 1.871 nan 8.150 nan 0.000 0.402 322 T N -1.869 112.810 114.554 0.209 0.000 2.762 322 T HA 0.634 4.975 4.350 -0.016 0.000 0.272 322 T C 1.408 176.230 174.700 0.203 0.000 0.982 322 T CA 0.175 62.391 62.100 0.193 0.000 1.013 322 T CB 0.890 69.921 68.868 0.272 0.000 1.309 322 T HN 1.560 nan 8.240 nan 0.000 0.572 323 G N -0.082 108.830 108.800 0.186 0.000 2.505 323 G HA2 0.074 4.025 3.960 -0.016 0.000 0.220 323 G HA3 0.074 4.025 3.960 -0.016 0.000 0.220 323 G C 1.160 176.163 174.900 0.172 0.000 1.145 323 G CA 0.767 45.959 45.100 0.155 0.000 0.761 323 G HN 1.215 nan 8.290 nan 0.000 0.571 324 G N -1.501 107.452 108.800 0.255 0.000 3.377 324 G HA2 0.492 4.442 3.960 -0.016 0.000 0.257 324 G HA3 0.492 4.442 3.960 -0.016 0.000 0.257 324 G C -0.469 174.402 174.900 -0.049 0.000 1.038 324 G CA -0.482 44.675 45.100 0.096 0.000 0.809 324 G HN 0.193 nan 8.290 nan 0.000 0.526 325 F N -0.456 119.625 119.950 0.218 0.000 2.599 325 F HA 0.696 5.213 4.527 -0.017 0.000 0.311 325 F C 0.272 176.203 175.800 0.218 0.000 1.076 325 F CA -1.075 57.089 58.000 0.273 0.000 0.937 325 F CB 2.528 41.711 39.000 0.304 0.000 1.282 325 F HN 0.022 nan 8.300 nan 0.000 0.460 326 G N 0.909 109.963 108.800 0.424 0.000 2.723 326 G HA2 0.588 4.539 3.960 -0.016 0.000 0.295 326 G HA3 0.588 4.539 3.960 -0.016 0.000 0.295 326 G C -1.630 173.420 174.900 0.249 0.000 1.464 326 G CA -0.608 44.629 45.100 0.228 0.000 1.012 326 G HN 0.561 nan 8.290 nan 0.000 0.522 327 S N 0.237 116.056 115.700 0.198 0.000 2.599 327 S HA 0.808 5.269 4.470 -0.016 0.000 0.294 327 S C -1.664 173.099 174.600 0.273 0.000 1.094 327 S CA -0.652 57.682 58.200 0.223 0.000 0.931 327 S CB 2.044 65.370 63.200 0.211 0.000 1.093 327 S HN 0.680 nan 8.310 nan 0.000 0.488 328 Y N 0.461 120.838 120.300 0.130 0.000 2.482 328 Y HA 0.595 5.135 4.550 -0.016 0.000 0.334 328 Y C -1.842 174.177 175.900 0.198 0.000 1.091 328 Y CA -0.736 57.452 58.100 0.146 0.000 1.027 328 Y CB 1.052 39.600 38.460 0.146 0.000 1.306 328 Y HN 0.492 nan 8.280 nan 0.000 0.446 329 V N 4.285 123.983 119.914 -0.359 0.000 2.709 329 V HA 0.977 5.088 4.120 -0.016 0.000 0.308 329 V C -0.890 174.918 176.094 -0.477 0.000 1.062 329 V CA -0.317 61.873 62.300 -0.184 0.000 0.901 329 V CB 1.550 33.509 31.823 0.227 0.000 1.003 329 V HN 0.998 nan 8.190 nan 0.000 0.425 330 A N 4.537 127.137 122.820 -0.367 0.000 2.520 330 A HA 1.015 5.326 4.320 -0.016 0.000 0.298 330 A C -1.299 175.992 177.584 -0.487 0.000 1.051 330 A CA -0.495 51.176 52.037 -0.610 0.000 0.690 330 A CB 1.730 20.240 19.000 -0.817 0.000 1.281 330 A HN 1.409 nan 8.150 nan 0.000 0.402 331 F N -0.548 118.946 119.950 -0.761 0.000 2.645 331 F HA 0.853 5.370 4.527 -0.016 0.000 0.310 331 F C -1.359 174.065 175.800 -0.627 0.000 1.102 331 F CA -1.307 56.317 58.000 -0.627 0.000 0.952 331 F CB 1.341 40.040 39.000 -0.502 0.000 1.326 331 F HN 0.301 nan 8.300 nan 0.000 0.456 332 I N 2.490 122.855 120.570 -0.341 0.000 2.466 332 I HA 0.328 4.488 4.170 -0.016 0.000 0.279 332 I C -2.184 173.805 176.117 -0.213 0.000 1.033 332 I CA -1.815 59.244 61.300 -0.402 0.000 1.123 332 I CB 1.869 39.459 38.000 -0.684 0.000 1.237 332 I HN 0.385 nan 8.210 nan 0.000 0.460 333 P HA -0.197 nan 4.420 nan 0.000 0.215 333 P C 1.433 178.665 177.300 -0.113 0.000 1.153 333 P CA 1.189 64.244 63.100 -0.076 0.000 0.853 333 P CB 0.327 31.997 31.700 -0.051 0.000 0.788 334 E N -0.246 119.886 120.200 -0.114 0.000 2.160 334 E HA -0.217 4.124 4.350 -0.016 0.000 0.195 334 E C 1.083 177.621 176.600 -0.103 0.000 0.991 334 E CA 1.068 57.418 56.400 -0.082 0.000 0.810 334 E CB -0.030 29.653 29.700 -0.028 0.000 0.742 334 E HN 0.038 nan 8.360 nan 0.000 0.466 335 K N 0.368 120.668 120.400 -0.166 0.000 2.358 335 K HA 0.024 4.335 4.320 -0.016 0.000 0.197 335 K C -0.188 176.309 176.600 -0.172 0.000 1.025 335 K CA 0.150 56.338 56.287 -0.165 0.000 1.104 335 K CB 0.707 33.075 32.500 -0.221 0.000 0.855 335 K HN 0.048 nan 8.250 nan 0.000 0.531 336 E N 0.410 120.511 120.200 -0.164 0.000 2.360 336 E HA -0.241 4.100 4.350 -0.016 0.000 0.238 336 E C -0.502 176.001 176.600 -0.162 0.000 1.186 336 E CA 0.492 56.792 56.400 -0.166 0.000 0.719 336 E CB -1.946 27.653 29.700 -0.169 0.000 1.236 336 E HN 0.100 nan 8.360 nan 0.000 0.386 337 L N -0.663 120.467 121.223 -0.155 0.000 2.386 337 L HA 0.808 5.139 4.340 -0.016 0.000 0.271 337 L C 0.407 177.207 176.870 -0.117 0.000 0.993 337 L CA 0.261 55.031 54.840 -0.116 0.000 0.819 337 L CB 2.116 44.089 42.059 -0.142 0.000 1.294 337 L HN 0.164 nan 8.230 nan 0.000 0.414 338 G N 3.791 112.551 108.800 -0.066 0.000 2.623 338 G HA2 0.640 4.590 3.960 -0.016 0.000 0.290 338 G HA3 0.640 4.590 3.960 -0.016 0.000 0.290 338 G C -2.205 172.688 174.900 -0.012 0.000 1.437 338 G CA -0.434 44.627 45.100 -0.065 0.000 0.798 338 G HN 0.742 nan 8.290 nan 0.000 0.488 339 I N -0.313 120.256 120.570 -0.003 0.000 2.827 339 I HA 0.651 4.811 4.170 -0.016 0.000 0.298 339 I C -1.383 174.792 176.117 0.097 0.000 1.235 339 I CA -0.965 60.378 61.300 0.071 0.000 1.021 339 I CB 2.326 40.389 38.000 0.105 0.000 1.259 339 I HN 0.396 nan 8.210 nan 0.000 0.427 340 V N 7.176 127.182 119.914 0.154 0.000 2.588 340 V HA 0.530 4.641 4.120 -0.016 0.000 0.304 340 V C -0.490 175.728 176.094 0.208 0.000 1.042 340 V CA -0.448 61.959 62.300 0.179 0.000 0.877 340 V CB 1.832 33.773 31.823 0.197 0.000 0.996 340 V HN 0.639 nan 8.190 nan 0.000 0.425 341 M N 6.138 125.872 119.600 0.223 0.000 2.134 341 M HA 0.606 5.076 4.480 -0.016 0.000 0.310 341 M C -1.314 175.077 176.300 0.152 0.000 0.966 341 M CA -0.135 55.296 55.300 0.218 0.000 0.922 341 M CB 1.767 34.545 32.600 0.296 0.000 1.537 341 M HN 0.388 nan 8.290 nan 0.000 0.424 342 L N 2.920 124.135 121.223 -0.015 0.000 2.333 342 L HA 0.987 5.318 4.340 -0.016 0.000 0.280 342 L C -0.423 176.239 176.870 -0.346 0.000 1.004 342 L CA -0.711 53.963 54.840 -0.278 0.000 0.820 342 L CB 1.809 43.403 42.059 -0.775 0.000 1.247 342 L HN 0.791 nan 8.230 nan 0.000 0.416 343 A N 1.941 124.800 122.820 0.064 0.000 2.475 343 A HA 0.601 4.911 4.320 -0.016 0.000 0.301 343 A C -0.474 177.431 177.584 0.535 0.000 1.059 343 A CA -0.744 51.480 52.037 0.312 0.000 0.710 343 A CB 1.342 20.556 19.000 0.356 0.000 1.288 343 A HN 0.753 nan 8.150 nan 0.000 0.408 344 N N 1.092 120.062 118.700 0.450 0.000 2.558 344 N HA 0.185 4.915 4.740 -0.016 0.000 0.281 344 N C -0.480 175.035 175.510 0.008 0.000 1.219 344 N CA -0.127 52.903 53.050 -0.034 0.000 0.942 344 N CB 0.269 38.706 38.487 -0.084 0.000 1.241 344 N HN 0.605 nan 8.380 nan 0.000 0.511 345 K N 0.106 120.598 120.400 0.153 0.000 2.523 345 K HA 0.251 4.561 4.320 -0.016 0.000 0.257 345 K C -1.573 175.208 176.600 0.303 0.000 0.932 345 K CA -0.718 55.679 56.287 0.185 0.000 0.812 345 K CB 1.306 33.910 32.500 0.173 0.000 1.326 345 K HN -0.028 nan 8.250 nan 0.000 0.433 346 N N 3.830 122.667 118.700 0.228 0.000 2.482 346 N HA 0.118 4.849 4.740 -0.016 0.000 0.242 346 N C -1.487 174.136 175.510 0.189 0.000 1.100 346 N CA -0.087 53.076 53.050 0.188 0.000 0.946 346 N CB -0.109 38.459 38.487 0.136 0.000 1.227 346 N HN 0.473 nan 8.380 nan 0.000 0.508 347 Y N 1.379 121.720 120.300 0.067 0.000 2.567 347 Y HA 0.781 5.321 4.550 -0.017 0.000 0.333 347 Y C -2.519 173.398 175.900 0.029 0.000 1.106 347 Y CA -3.108 55.016 58.100 0.041 0.000 1.157 347 Y CB 0.037 38.516 38.460 0.032 0.000 1.277 347 Y HN 0.274 nan 8.280 nan 0.000 0.490 348 P HA 0.045 nan 4.420 nan 0.000 0.265 348 P C 0.001 177.194 177.300 -0.178 0.000 1.193 348 P CA 0.218 63.284 63.100 -0.058 0.000 0.765 348 P CB 0.737 32.449 31.700 0.021 0.000 0.823 349 N N 4.312 122.907 118.700 -0.175 0.000 2.091 349 N HA -0.158 4.573 4.740 -0.016 0.000 0.193 349 N C -0.867 174.545 175.510 -0.164 0.000 1.021 349 N CA 1.908 54.840 53.050 -0.197 0.000 0.862 349 N CB -1.862 36.546 38.487 -0.132 0.000 1.018 349 N HN 0.470 nan 8.380 nan 0.000 0.429 350 P HA -0.001 nan 4.420 nan 0.000 0.220 350 P C 0.985 178.262 177.300 -0.039 0.000 1.148 350 P CA 1.211 64.272 63.100 -0.065 0.000 0.803 350 P CB -0.045 31.631 31.700 -0.040 0.000 0.782 351 A N 0.154 122.975 122.820 0.002 0.000 1.930 351 A HA -0.203 4.108 4.320 -0.016 0.000 0.217 351 A C 2.203 179.852 177.584 0.108 0.000 1.175 351 A CA 1.340 53.432 52.037 0.093 0.000 0.627 351 A CB -0.905 18.227 19.000 0.220 0.000 0.815 351 A HN 0.105 nan 8.150 nan 0.000 0.443 352 R N -0.681 119.815 120.500 -0.007 0.000 2.066 352 R HA -0.063 4.268 4.340 -0.016 0.000 0.232 352 R C 2.013 178.202 176.300 -0.185 0.000 1.131 352 R CA 1.474 57.525 56.100 -0.081 0.000 0.955 352 R CB -0.682 29.416 30.300 -0.338 0.000 0.851 352 R HN 0.362 nan 8.270 nan 0.000 0.432 353 V N 1.762 121.497 119.914 -0.297 0.000 2.307 353 V HA -0.227 3.884 4.120 -0.016 0.000 0.245 353 V C 1.640 177.808 176.094 0.123 0.000 1.045 353 V CA 1.910 64.126 62.300 -0.140 0.000 1.024 353 V CB -0.494 31.278 31.823 -0.085 0.000 0.651 353 V HN 0.233 nan 8.190 nan 0.000 0.449 354 D N 0.625 121.066 120.400 0.068 0.000 2.106 354 D HA -0.196 4.435 4.640 -0.016 0.000 0.191 354 D C 2.222 178.651 176.300 0.215 0.000 0.997 354 D CA 1.952 56.025 54.000 0.123 0.000 0.834 354 D CB -0.423 40.414 40.800 0.062 0.000 0.956 354 D HN 0.438 nan 8.370 nan 0.000 0.448 355 A N 0.840 123.763 122.820 0.171 0.000 1.877 355 A HA -0.033 4.278 4.320 -0.016 0.000 0.216 355 A C 2.321 180.049 177.584 0.240 0.000 1.186 355 A CA 2.433 54.572 52.037 0.170 0.000 0.620 355 A CB -0.835 18.237 19.000 0.119 0.000 0.822 355 A HN 0.245 nan 8.150 nan 0.000 0.443 356 A N -1.593 121.430 122.820 0.338 0.000 1.883 356 A HA -0.203 4.107 4.320 -0.016 0.000 0.217 356 A C 2.028 179.934 177.584 0.537 0.000 1.186 356 A CA 1.632 53.950 52.037 0.469 0.000 0.624 356 A CB -0.951 18.506 19.000 0.762 0.000 0.822 356 A HN 0.852 nan 8.150 nan 0.000 0.444 357 W N 0.252 121.800 121.300 0.414 0.000 2.381 357 W HA -0.167 4.484 4.660 -0.016 0.000 0.301 357 W C 2.303 178.964 176.519 0.236 0.000 1.205 357 W CA 1.958 59.508 57.345 0.343 0.000 1.285 357 W CB -0.156 29.347 29.460 0.071 0.000 1.133 357 W HN 0.385 nan 8.180 nan 0.000 0.521 358 Q N 0.537 120.552 119.800 0.359 0.000 2.096 358 Q HA -0.205 4.125 4.340 -0.016 0.000 0.204 358 Q C 2.012 178.005 176.000 -0.012 0.000 0.982 358 Q CA 2.582 58.482 55.803 0.162 0.000 0.850 358 Q CB -0.680 28.177 28.738 0.197 0.000 0.901 358 Q HN 0.469 nan 8.270 nan 0.000 0.422 359 I N -0.653 119.942 120.570 0.043 0.000 2.163 359 I HA -0.267 3.894 4.170 -0.016 0.000 0.240 359 I C 1.989 178.086 176.117 -0.033 0.000 1.081 359 I CA 0.910 62.211 61.300 0.002 0.000 1.353 359 I CB -0.262 37.756 38.000 0.031 0.000 1.054 359 I HN 0.190 nan 8.210 nan 0.000 0.407 360 L N 0.335 121.556 121.223 -0.003 0.000 2.056 360 L HA -0.213 4.117 4.340 -0.016 0.000 0.207 360 L C 2.334 179.132 176.870 -0.119 0.000 1.078 360 L CA 1.518 56.340 54.840 -0.031 0.000 0.749 360 L CB -0.869 41.208 42.059 0.030 0.000 0.901 360 L HN 0.348 nan 8.230 nan 0.000 0.433 361 N N 0.654 119.148 118.700 -0.344 0.000 2.149 361 N HA -0.183 4.547 4.740 -0.016 0.000 0.188 361 N C 1.763 177.154 175.510 -0.198 0.000 1.019 361 N CA 1.549 54.342 53.050 -0.428 0.000 0.857 361 N CB -0.031 37.703 38.487 -1.255 0.000 0.997 361 N HN 0.279 nan 8.380 nan 0.000 0.426 362 A N -0.079 122.639 122.820 -0.171 0.000 2.015 362 A HA 0.020 4.331 4.320 -0.016 0.000 0.219 362 A C 1.947 179.512 177.584 -0.033 0.000 1.163 362 A CA 0.870 52.859 52.037 -0.079 0.000 0.646 362 A CB -0.436 18.523 19.000 -0.068 0.000 0.806 362 A HN 0.386 nan 8.150 nan 0.000 0.448 363 L N -0.390 120.825 121.223 -0.015 0.000 2.607 363 L HA 0.073 4.404 4.340 -0.016 0.000 0.228 363 L C 1.491 178.443 176.870 0.137 0.000 1.123 363 L CA -0.210 54.669 54.840 0.065 0.000 0.890 363 L CB -0.142 41.963 42.059 0.077 0.000 1.103 363 L HN 0.563 nan 8.230 nan 0.000 0.468 364 Q N 0.000 119.845 119.800 0.075 0.000 2.315 364 Q HA 0.000 4.331 4.340 -0.016 0.000 0.214 364 Q CA 0.000 55.856 55.803 0.088 0.000 1.022 364 Q CB 0.000 28.816 28.738 0.130 0.000 1.108 364 Q HN 0.000 nan 8.270 nan 0.000 0.481