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 1bsp_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQFDKQYNSI IKDIINNGIS DXEFDVRTKW DSDGTPAHTL SVISKQMRFD DATA SEQUENCE NSEVPILTTK KVAWKTAIKE LLWIWQLKSN DVNDLNMMGV HIWDQWKQED DATA SEQUENCE GTIGHAYGFQ LGKKNRSLNG EKVDQVDYLL HQLKNNPSSR RHITMLWNPD DATA SEQUENCE ELDAMALTPC VYETQWYVKH GKLHLEVRAR SNDMALGNPF NVFQYNVLQR DATA SEQUENCE MIAQVTGYEL GEYIFNIGDC HVYTRHIDNL KIQMEREQFE APELWINPEV DATA SEQUENCE KDFYDFTIDD FKLINYKHGD KLLFEVAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.923 174.700 0.372 0.000 1.109 2 T CA 0.000 62.252 62.100 0.253 0.000 1.349 2 T CB 0.000 69.052 68.868 0.307 0.000 0.612 3 Q N 1.340 121.303 119.800 0.272 0.000 3.089 3 Q HA -0.239 nan 4.340 nan 0.000 0.398 3 Q C 0.501 176.779 176.000 0.463 0.000 1.125 3 Q CA 0.989 56.967 55.803 0.292 0.000 1.180 3 Q CB -0.151 28.701 28.738 0.191 0.000 1.134 3 Q HN -0.035 8.358 8.270 0.200 -0.003 0.478 4 F N 7.586 127.689 119.950 0.255 0.000 2.186 4 F HA -0.282 nan 4.527 nan 0.000 0.299 4 F C 1.060 177.001 175.800 0.234 0.000 1.090 4 F CA 1.413 59.600 58.000 0.312 0.000 1.307 4 F CB 0.211 39.257 39.000 0.077 0.000 1.019 4 F HN 0.733 9.284 8.300 0.417 0.000 0.489 5 D N -1.118 119.367 120.400 0.141 0.000 2.116 5 D HA -0.398 nan 4.640 nan 0.000 0.193 5 D C 2.599 178.959 176.300 0.100 0.000 0.998 5 D CA 4.106 58.118 54.000 0.021 0.000 0.836 5 D CB -1.276 39.544 40.800 0.034 0.000 0.951 5 D HN -0.177 8.600 8.370 0.216 -0.277 0.449 6 K N -0.252 120.231 120.400 0.139 0.000 2.020 6 K HA -0.319 nan 4.320 nan 0.000 0.212 6 K C 2.630 179.305 176.600 0.125 0.000 1.050 6 K CA 3.115 59.474 56.287 0.121 0.000 0.929 6 K CB -0.443 32.132 32.500 0.125 0.000 0.714 6 K HN 0.227 8.576 8.250 0.165 0.000 0.443 7 Q N -1.213 118.699 119.800 0.187 0.000 2.172 7 Q HA -0.253 nan 4.340 nan 0.000 0.200 7 Q C 2.549 178.641 176.000 0.154 0.000 0.964 7 Q CA 2.814 58.715 55.803 0.163 0.000 0.855 7 Q CB 0.358 29.208 28.738 0.187 0.000 0.918 7 Q HN -0.714 7.714 8.270 0.263 0.000 0.444 8 Y N 1.831 122.116 120.300 -0.024 0.000 2.089 8 Y HA -0.538 nan 4.550 nan 0.000 0.282 8 Y C 1.278 177.127 175.900 -0.084 0.000 1.139 8 Y CA 3.952 61.955 58.100 -0.163 0.000 1.123 8 Y CB 0.008 38.182 38.460 -0.476 0.000 0.980 8 Y HN 0.464 8.878 8.280 0.224 0.000 0.493 9 N N -1.334 117.416 118.700 0.083 0.000 2.094 9 N HA -0.519 nan 4.740 nan 0.000 0.191 9 N C 2.516 178.005 175.510 -0.036 0.000 1.023 9 N CA 3.393 56.451 53.050 0.014 0.000 0.857 9 N CB -0.181 38.343 38.487 0.061 0.000 1.013 9 N HN 0.071 8.556 8.380 0.175 0.000 0.426 10 S N 1.264 116.959 115.700 -0.007 0.000 2.356 10 S HA -0.349 nan 4.470 nan 0.000 0.223 10 S C 2.014 176.588 174.600 -0.042 0.000 1.032 10 S CA 3.551 61.743 58.200 -0.013 0.000 1.005 10 S CB -0.023 63.182 63.200 0.008 0.000 0.867 10 S HN -0.512 7.814 8.310 0.027 0.000 0.449 11 I N 2.195 122.725 120.570 -0.067 0.000 2.163 11 I HA -0.465 nan 4.170 nan 0.000 0.240 11 I C 1.554 177.592 176.117 -0.130 0.000 1.081 11 I CA 4.002 65.250 61.300 -0.086 0.000 1.353 11 I CB -0.151 37.799 38.000 -0.083 0.000 1.054 11 I HN -0.371 7.805 8.210 -0.057 0.000 0.407 12 I N -0.270 120.161 120.570 -0.232 0.000 2.118 12 I HA -0.609 nan 4.170 nan 0.000 0.241 12 I C 2.043 178.098 176.117 -0.104 0.000 1.070 12 I CA 3.261 64.425 61.300 -0.226 0.000 1.327 12 I CB -1.558 36.244 38.000 -0.330 0.000 1.034 12 I HN 0.278 8.305 8.210 -0.306 0.000 0.405 13 K N -0.412 119.943 120.400 -0.074 0.000 2.063 13 K HA -0.468 nan 4.320 nan 0.000 0.208 13 K C 1.816 178.401 176.600 -0.025 0.000 1.048 13 K CA 3.976 60.243 56.287 -0.032 0.000 0.928 13 K CB -0.321 32.168 32.500 -0.019 0.000 0.713 13 K HN 0.052 8.249 8.250 -0.088 0.000 0.442 14 D N -0.414 119.966 120.400 -0.033 0.000 2.084 14 D HA -0.246 nan 4.640 nan 0.000 0.194 14 D C 2.262 178.551 176.300 -0.019 0.000 0.990 14 D CA 3.259 57.245 54.000 -0.023 0.000 0.826 14 D CB -0.078 40.707 40.800 -0.024 0.000 0.971 14 D HN -0.584 7.664 8.370 -0.045 0.095 0.453 15 I N -1.321 119.232 120.570 -0.029 0.000 2.194 15 I HA -0.554 nan 4.170 nan 0.000 0.246 15 I C 2.277 178.393 176.117 -0.002 0.000 1.093 15 I CA 3.672 64.961 61.300 -0.017 0.000 1.355 15 I CB -0.039 37.943 38.000 -0.030 0.000 1.046 15 I HN 0.039 8.221 8.210 -0.047 0.000 0.413 16 I N -2.709 117.860 120.570 -0.003 0.000 2.202 16 I HA -0.379 nan 4.170 nan 0.000 0.242 16 I C 1.138 177.263 176.117 0.014 0.000 1.091 16 I CA 3.073 64.381 61.300 0.014 0.000 1.368 16 I CB -0.113 37.900 38.000 0.020 0.000 1.058 16 I HN -0.067 8.044 8.210 -0.016 0.090 0.410 17 N N -1.855 116.850 118.700 0.007 0.000 2.398 17 N HA -0.096 nan 4.740 nan 0.000 0.188 17 N C 0.946 176.459 175.510 0.005 0.000 1.122 17 N CA 0.998 54.052 53.050 0.007 0.000 0.866 17 N CB 0.720 39.210 38.487 0.006 0.000 0.970 17 N HN -0.053 8.328 8.380 0.001 0.000 0.462 18 N N -2.730 115.972 118.700 0.004 0.000 2.110 18 N HA 0.119 nan 4.740 nan 0.000 0.230 18 N C -0.674 174.839 175.510 0.005 0.000 1.353 18 N CA -0.005 53.047 53.050 0.003 0.000 0.807 18 N CB 1.966 40.452 38.487 -0.000 0.000 1.244 18 N HN 0.052 8.388 8.380 0.003 0.046 0.504 19 G N -0.109 108.696 108.800 0.008 0.000 2.606 19 G HA2 0.160 nan 3.960 nan 0.000 0.252 19 G HA3 0.160 nan 3.960 nan 0.000 0.252 19 G C -1.403 173.505 174.900 0.014 0.000 1.206 19 G CA -0.128 44.979 45.100 0.012 0.000 0.861 19 G HN -0.378 7.918 8.290 0.009 0.000 0.561 20 I N 0.596 121.175 120.570 0.014 0.000 2.339 20 I HA 0.044 nan 4.170 nan 0.000 0.290 20 I C -0.989 175.137 176.117 0.015 0.000 0.994 20 I CA -0.672 60.636 61.300 0.013 0.000 1.191 20 I CB 1.296 39.301 38.000 0.009 0.000 1.343 20 I HN 0.154 8.312 8.210 0.016 0.061 0.458 21 S N 7.299 123.010 115.700 0.018 0.000 2.601 21 S HA 0.124 nan 4.470 nan 0.000 0.271 21 S C -0.503 174.111 174.600 0.024 0.000 1.305 21 S CA -0.729 57.485 58.200 0.025 0.000 1.022 21 S CB 0.863 64.076 63.200 0.022 0.000 0.940 21 S HN 0.189 8.508 8.310 0.016 0.000 0.525 25 F N 1.243 121.209 119.950 0.028 0.000 2.805 25 F HA 0.158 4.684 4.527 -0.002 0.000 0.301 25 F C 0.961 176.765 175.800 0.006 0.000 1.196 25 F CA 1.025 59.034 58.000 0.015 0.000 1.439 25 F CB 0.253 39.259 39.000 0.011 0.000 1.117 25 F HN -0.018 nan 8.300 nan 0.000 0.581 26 D N -0.453 119.938 120.400 -0.015 0.000 2.178 26 D HA 0.048 4.688 4.640 -0.001 0.000 0.217 26 D C 0.244 176.463 176.300 -0.134 0.000 0.992 26 D CA 1.100 55.052 54.000 -0.081 0.000 0.895 26 D CB -0.138 40.653 40.800 -0.016 0.000 1.031 26 D HN -0.104 nan 8.370 nan 0.000 0.453 27 V N 1.422 121.283 119.914 -0.088 0.000 2.398 27 V HA 0.303 4.423 4.120 -0.001 0.000 0.286 27 V C 0.232 176.250 176.094 -0.125 0.000 1.026 27 V CA -0.746 61.488 62.300 -0.109 0.000 0.868 27 V CB 2.023 33.785 31.823 -0.102 0.000 0.982 27 V HN 0.032 nan 8.190 nan 0.000 0.443 28 R N 3.653 124.072 120.500 -0.135 0.000 2.215 28 R HA 0.540 4.880 4.340 -0.001 0.000 0.337 28 R C -0.984 175.223 176.300 -0.155 0.000 1.010 28 R CA -0.134 55.882 56.100 -0.140 0.000 0.871 28 R CB 0.899 31.127 30.300 -0.120 0.000 1.134 28 R HN 0.852 nan 8.270 nan 0.000 0.477 29 T N 2.533 116.947 114.554 -0.234 0.000 3.160 29 T HA 0.248 4.597 4.350 -0.001 0.000 0.344 29 T C -0.771 173.667 174.700 -0.436 0.000 0.981 29 T CA -1.125 60.793 62.100 -0.303 0.000 1.170 29 T CB 0.914 69.587 68.868 -0.325 0.000 1.016 29 T HN 0.271 nan 8.240 nan 0.000 0.492 30 K N 2.102 122.334 120.400 -0.280 0.000 2.349 30 K HA 0.131 4.450 4.320 -0.001 0.000 0.288 30 K C -0.174 176.311 176.600 -0.192 0.000 1.058 30 K CA -0.362 55.793 56.287 -0.220 0.000 0.953 30 K CB 0.711 33.152 32.500 -0.099 0.000 0.997 30 K HN 0.681 nan 8.250 nan 0.000 0.477 31 W N 2.254 123.468 121.300 -0.142 0.000 2.505 31 W HA -0.086 4.573 4.660 -0.002 0.000 0.332 31 W C 0.827 177.289 176.519 -0.095 0.000 1.434 31 W CA -0.312 56.948 57.345 -0.142 0.000 1.320 31 W CB 0.210 29.596 29.460 -0.123 0.000 1.363 31 W HN 0.534 nan 8.180 nan 0.000 0.565 32 D N 2.776 123.297 120.400 0.202 0.000 2.441 32 D HA 0.099 4.739 4.640 -0.001 0.000 0.243 32 D C 0.679 177.033 176.300 0.091 0.000 1.257 32 D CA 0.921 54.978 54.000 0.094 0.000 1.027 32 D CB 0.401 41.230 40.800 0.049 0.000 1.084 32 D HN 0.262 nan 8.370 nan 0.000 0.514 33 S N 2.920 118.664 115.700 0.074 0.000 6.009 33 S HA -0.090 4.379 4.470 -0.001 0.000 0.104 33 S C -0.094 174.519 174.600 0.023 0.000 1.171 33 S CA 0.371 58.587 58.200 0.027 0.000 1.364 33 S CB -0.655 62.538 63.200 -0.011 0.000 1.747 33 S HN 0.387 nan 8.310 nan 0.000 0.498 34 D N 0.406 120.837 120.400 0.051 0.000 2.527 34 D HA 0.472 5.111 4.640 -0.001 0.000 0.224 34 D C 1.353 177.690 176.300 0.062 0.000 1.217 34 D CA 0.820 54.846 54.000 0.042 0.000 0.819 34 D CB 0.197 41.013 40.800 0.026 0.000 1.061 34 D HN 1.118 nan 8.370 nan 0.000 0.515 35 G N 0.723 109.571 108.800 0.080 0.000 2.220 35 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.269 35 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.269 35 G C 0.644 175.582 174.900 0.063 0.000 0.977 35 G CA 0.863 45.998 45.100 0.057 0.000 0.634 35 G HN 0.862 nan 8.290 nan 0.000 0.539 36 T N -0.382 114.245 114.554 0.121 0.000 2.898 36 T HA 0.543 4.893 4.350 -0.001 0.000 0.301 36 T C -2.197 172.536 174.700 0.055 0.000 1.049 36 T CA -1.139 61.035 62.100 0.124 0.000 1.095 36 T CB 1.857 70.837 68.868 0.186 0.000 0.976 36 T HN 0.089 nan 8.240 nan 0.000 0.539 37 P HA 0.372 nan 4.420 nan 0.000 0.271 37 P C -0.973 175.956 177.300 -0.619 0.000 1.216 37 P CA -0.278 62.629 63.100 -0.322 0.000 0.776 37 P CB 0.388 31.933 31.700 -0.258 0.000 0.881 38 A N 3.758 126.018 122.820 -0.934 0.000 2.274 38 A HA 0.465 4.785 4.320 -0.001 0.000 0.309 38 A C -0.435 176.795 177.584 -0.590 0.000 1.226 38 A CA -0.364 51.005 52.037 -1.114 0.000 0.853 38 A CB 0.153 17.951 19.000 -2.003 0.000 1.146 38 A HN 0.545 nan 8.150 nan 0.000 0.518 39 H N 1.243 120.346 119.070 0.054 0.000 2.529 39 H HA 0.634 5.190 4.556 -0.001 0.000 0.348 39 H C 0.135 175.556 175.328 0.155 0.000 1.152 39 H CA 0.052 56.159 56.048 0.097 0.000 1.202 39 H CB 1.955 31.773 29.762 0.092 0.000 1.562 39 H HN 0.777 nan 8.280 nan 0.000 0.515 40 T N 0.875 115.517 114.554 0.146 0.000 2.910 40 T HA 0.423 4.772 4.350 -0.001 0.000 0.287 40 T C 0.178 174.905 174.700 0.045 0.000 1.050 40 T CA -1.146 60.966 62.100 0.020 0.000 1.011 40 T CB 0.836 69.587 68.868 -0.195 0.000 1.195 40 T HN 0.059 nan 8.240 nan 0.000 0.540 41 L N 1.090 122.333 121.223 0.034 0.000 2.408 41 L HA 0.556 4.895 4.340 -0.001 0.000 0.268 41 L C -0.193 176.701 176.870 0.039 0.000 0.986 41 L CA -0.296 54.567 54.840 0.038 0.000 0.820 41 L CB 2.211 44.298 42.059 0.047 0.000 1.303 41 L HN 0.349 nan 8.230 nan 0.000 0.411 42 S N 3.129 118.849 115.700 0.034 0.000 2.564 42 S HA 0.566 5.035 4.470 -0.001 0.000 0.274 42 S C -0.720 173.898 174.600 0.030 0.000 1.124 42 S CA -0.645 57.586 58.200 0.051 0.000 0.869 42 S CB 1.856 65.093 63.200 0.060 0.000 1.105 42 S HN 0.014 nan 8.310 nan 0.000 0.472 43 V N 2.254 122.186 119.914 0.029 0.000 3.001 43 V HA 0.685 4.805 4.120 -0.001 0.000 0.314 43 V C -0.396 175.709 176.094 0.017 0.000 1.099 43 V CA -1.015 61.293 62.300 0.014 0.000 0.989 43 V CB 2.167 33.992 31.823 0.003 0.000 1.040 43 V HN 0.392 nan 8.190 nan 0.000 0.434 44 I N 1.322 121.896 120.570 0.008 0.000 2.562 44 I HA 0.427 4.597 4.170 -0.001 0.000 0.301 44 I C 0.314 176.430 176.117 -0.002 0.000 1.003 44 I CA -0.541 60.762 61.300 0.005 0.000 1.127 44 I CB 1.833 39.832 38.000 -0.002 0.000 1.304 44 I HN 0.742 nan 8.210 nan 0.000 0.446 45 S N 3.530 119.227 115.700 -0.005 0.000 3.312 45 S HA -0.129 4.341 4.470 -0.001 0.000 0.423 45 S C -0.541 174.052 174.600 -0.011 0.000 0.840 45 S CA 0.510 58.702 58.200 -0.014 0.000 1.357 45 S CB -0.797 62.389 63.200 -0.022 0.000 0.969 45 S HN 0.507 nan 8.310 nan 0.000 0.641 46 K N 2.503 122.902 120.400 -0.001 0.000 2.267 46 K HA 0.572 4.891 4.320 -0.001 0.000 0.246 46 K C 0.005 176.612 176.600 0.011 0.000 0.954 46 K CA -0.655 55.636 56.287 0.007 0.000 0.824 46 K CB 1.814 34.327 32.500 0.023 0.000 1.167 46 K HN 0.749 nan 8.250 nan 0.000 0.431 47 Q N 2.148 121.949 119.800 0.002 0.000 2.309 47 Q HA 0.456 4.795 4.340 -0.001 0.000 0.273 47 Q C -1.528 174.454 176.000 -0.030 0.000 1.040 47 Q CA -0.471 55.324 55.803 -0.014 0.000 0.834 47 Q CB 1.908 30.611 28.738 -0.059 0.000 1.345 47 Q HN 0.559 nan 8.270 nan 0.000 0.414 48 M N 3.011 122.587 119.600 -0.040 0.000 2.321 48 M HA 0.563 5.042 4.480 -0.001 0.000 0.315 48 M C -0.924 175.114 176.300 -0.438 0.000 1.052 48 M CA -0.459 54.718 55.300 -0.206 0.000 0.936 48 M CB 2.291 34.860 32.600 -0.052 0.000 1.639 48 M HN 0.424 nan 8.290 nan 0.000 0.433 49 R N 2.316 122.458 120.500 -0.598 0.000 2.562 49 R HA 0.752 5.092 4.340 -0.001 0.000 0.298 49 R C -1.685 174.227 176.300 -0.647 0.000 0.961 49 R CA -0.489 55.327 56.100 -0.474 0.000 0.881 49 R CB 1.875 32.043 30.300 -0.220 0.000 1.159 49 R HN 0.466 nan 8.270 nan 0.000 0.450 50 F N 0.880 120.874 119.950 0.072 0.000 2.556 50 F HA 0.167 4.693 4.527 -0.001 0.000 0.314 50 F C 0.634 176.501 175.800 0.111 0.000 1.106 50 F CA -1.198 56.870 58.000 0.113 0.000 0.911 50 F CB 1.702 40.806 39.000 0.173 0.000 1.190 50 F HN 0.559 nan 8.300 nan 0.000 0.448 51 D N -0.059 120.493 120.400 0.254 0.000 2.319 51 D HA -0.008 4.631 4.640 -0.001 0.000 0.230 51 D C 0.189 176.569 176.300 0.133 0.000 1.094 51 D CA 0.132 54.229 54.000 0.163 0.000 0.856 51 D CB -0.334 40.533 40.800 0.113 0.000 0.915 51 D HN 0.511 nan 8.370 nan 0.000 0.517 52 N N -0.225 118.567 118.700 0.153 0.000 2.708 52 N HA -0.211 4.529 4.740 -0.001 0.000 0.251 52 N C 0.659 176.190 175.510 0.034 0.000 1.123 52 N CA 1.038 54.123 53.050 0.058 0.000 0.739 52 N CB -1.550 36.948 38.487 0.020 0.000 1.113 52 N HN 0.511 nan 8.380 nan 0.000 0.561 53 S N -0.775 114.962 115.700 0.062 0.000 2.562 53 S HA 0.035 4.504 4.470 -0.001 0.000 0.221 53 S C 0.472 175.092 174.600 0.033 0.000 0.975 53 S CA 0.636 58.864 58.200 0.047 0.000 0.918 53 S CB 0.324 63.561 63.200 0.062 0.000 0.772 53 S HN 0.578 nan 8.310 nan 0.000 0.531 54 E N 0.476 120.690 120.200 0.023 0.000 2.401 54 E HA 0.181 4.530 4.350 -0.001 0.000 0.280 54 E C -1.039 175.527 176.600 -0.058 0.000 1.039 54 E CA -0.622 55.777 56.400 -0.001 0.000 0.814 54 E CB 1.014 30.733 29.700 0.032 0.000 1.275 54 E HN -0.535 nan 8.360 nan 0.000 0.448 55 V N 3.014 122.877 119.914 -0.084 0.000 2.521 55 V HA 0.084 4.203 4.120 -0.001 0.000 0.286 55 V C -1.430 174.551 176.094 -0.188 0.000 1.034 55 V CA -1.611 60.603 62.300 -0.144 0.000 1.045 55 V CB -0.739 31.028 31.823 -0.094 0.000 0.974 55 V HN 0.229 nan 8.190 nan 0.000 0.480 56 P HA 0.260 nan 4.420 nan 0.000 0.273 56 P C -0.964 176.126 177.300 -0.351 0.000 1.428 56 P CA 0.115 62.828 63.100 -0.646 0.000 0.995 56 P CB 0.044 30.862 31.700 -1.470 0.000 1.286 57 I N 3.409 123.965 120.570 -0.024 0.000 2.913 57 I HA 0.262 4.432 4.170 -0.001 0.000 0.302 57 I C -1.082 175.193 176.117 0.264 0.000 1.246 57 I CA -0.875 60.498 61.300 0.121 0.000 1.010 57 I CB 2.108 40.016 38.000 -0.154 0.000 1.259 57 I HN -0.242 nan 8.210 nan 0.000 0.434 58 L N 3.928 125.305 121.223 0.256 0.000 2.397 58 L HA 0.157 4.497 4.340 -0.001 0.000 0.271 58 L C 1.101 178.119 176.870 0.247 0.000 1.148 58 L CA 0.318 55.214 54.840 0.093 0.000 0.825 58 L CB 0.321 42.302 42.059 -0.130 0.000 1.117 58 L HN 0.102 nan 8.230 nan 0.000 0.456 59 T N -5.091 109.585 114.554 0.204 0.000 2.975 59 T HA -0.027 4.323 4.350 -0.001 0.000 0.261 59 T C 1.272 176.104 174.700 0.219 0.000 0.984 59 T CA 0.357 62.666 62.100 0.347 0.000 0.911 59 T CB 0.063 69.176 68.868 0.407 0.000 1.127 59 T HN 0.667 nan 8.240 nan 0.000 0.514 60 T N -0.565 114.031 114.554 0.069 0.000 3.088 60 T HA 0.271 4.620 4.350 -0.001 0.000 0.259 60 T C 0.408 175.145 174.700 0.062 0.000 1.122 60 T CA 0.048 62.167 62.100 0.032 0.000 1.095 60 T CB -0.038 68.829 68.868 -0.001 0.000 0.930 60 T HN 0.564 nan 8.240 nan 0.000 0.508 61 K N 0.584 121.015 120.400 0.051 0.000 2.557 61 K HA 0.375 4.695 4.320 -0.001 0.000 0.261 61 K C -1.448 175.120 176.600 -0.054 0.000 0.932 61 K CA -0.888 55.409 56.287 0.017 0.000 0.829 61 K CB 2.031 34.564 32.500 0.054 0.000 1.358 61 K HN 0.036 nan 8.250 nan 0.000 0.430 62 K N 2.783 123.029 120.400 -0.258 0.000 2.326 62 K HA 0.248 4.568 4.320 -0.001 0.000 0.275 62 K C -1.072 175.490 176.600 -0.064 0.000 1.018 62 K CA -0.461 55.541 56.287 -0.475 0.000 0.962 62 K CB 1.003 32.946 32.500 -0.928 0.000 0.953 62 K HN 0.334 nan 8.250 nan 0.000 0.475 63 V N 2.876 122.886 119.914 0.159 0.000 2.513 63 V HA 0.354 4.473 4.120 -0.001 0.000 0.299 63 V C -0.034 176.172 176.094 0.187 0.000 1.035 63 V CA -0.944 61.460 62.300 0.173 0.000 0.889 63 V CB 1.474 33.367 31.823 0.118 0.000 0.988 63 V HN 0.932 nan 8.190 nan 0.000 0.440 64 A N 5.687 128.605 122.820 0.164 0.000 3.026 64 A HA 0.125 4.445 4.320 -0.001 0.000 0.272 64 A C 1.230 178.825 177.584 0.020 0.000 1.782 64 A CA -0.383 51.710 52.037 0.094 0.000 1.451 64 A CB -0.644 18.465 19.000 0.180 0.000 1.081 64 A HN 1.075 nan 8.150 nan 0.000 0.611 65 W N 1.416 122.619 121.300 -0.161 0.000 2.318 65 W HA -0.242 4.418 4.660 -0.000 0.000 0.313 65 W C 0.996 177.505 176.519 -0.016 0.000 1.221 65 W CA 1.503 58.631 57.345 -0.362 0.000 1.266 65 W CB -0.742 28.293 29.460 -0.707 0.000 1.150 65 W HN 0.498 nan 8.180 nan 0.000 0.496 66 K N 0.433 120.428 120.400 -0.676 0.000 2.063 66 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 66 K C 2.197 178.704 176.600 -0.154 0.000 1.048 66 K CA 2.720 58.674 56.287 -0.555 0.000 0.928 66 K CB -0.418 31.579 32.500 -0.838 0.000 0.713 66 K HN 0.115 nan 8.250 nan 0.000 0.442 67 T N 0.800 115.317 114.554 -0.063 0.000 2.821 67 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 67 T C 1.945 176.757 174.700 0.187 0.000 1.046 67 T CA 1.141 63.321 62.100 0.134 0.000 1.139 67 T CB -0.193 68.841 68.868 0.276 0.000 0.871 67 T HN 0.294 nan 8.240 nan 0.000 0.454 68 A N 1.514 124.307 122.820 -0.045 0.000 1.908 68 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 68 A C 2.283 179.782 177.584 -0.141 0.000 1.181 68 A CA 1.358 53.099 52.037 -0.493 0.000 0.627 68 A CB -0.815 17.878 19.000 -0.511 0.000 0.818 68 A HN 0.541 nan 8.150 nan 0.000 0.445 69 I N -0.792 119.740 120.570 -0.062 0.000 2.353 69 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 69 I C 2.404 178.467 176.117 -0.090 0.000 1.119 69 I CA 1.394 62.584 61.300 -0.184 0.000 1.417 69 I CB -0.328 37.483 38.000 -0.315 0.000 1.078 69 I HN 0.295 nan 8.210 nan 0.000 0.421 70 K N 0.598 121.003 120.400 0.008 0.000 2.057 70 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 70 K C 2.099 178.802 176.600 0.171 0.000 1.049 70 K CA 1.337 57.667 56.287 0.072 0.000 0.931 70 K CB -0.176 32.360 32.500 0.060 0.000 0.714 70 K HN 0.317 nan 8.250 nan 0.000 0.440 71 E N 1.024 121.369 120.200 0.241 0.000 2.072 71 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 71 E C 2.093 178.906 176.600 0.355 0.000 0.985 71 E CA 0.650 57.286 56.400 0.393 0.000 0.801 71 E CB 0.038 30.065 29.700 0.546 0.000 0.750 71 E HN 0.085 nan 8.360 nan 0.000 0.452 72 L N 1.206 122.548 121.223 0.199 0.000 1.990 72 L HA -0.235 4.104 4.340 -0.001 0.000 0.213 72 L C 2.285 179.281 176.870 0.210 0.000 1.072 72 L CA 1.695 56.617 54.840 0.136 0.000 0.755 72 L CB -0.597 41.391 42.059 -0.118 0.000 0.889 72 L HN 0.186 nan 8.230 nan 0.000 0.432 73 L N -2.075 119.231 121.223 0.138 0.000 2.042 73 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 73 L C 2.392 179.415 176.870 0.255 0.000 1.076 73 L CA 1.713 56.650 54.840 0.161 0.000 0.749 73 L CB -0.889 41.237 42.059 0.113 0.000 0.893 73 L HN 0.558 nan 8.230 nan 0.000 0.432 74 W N 1.111 122.456 121.300 0.074 0.000 2.338 74 W HA -0.195 4.464 4.660 -0.001 0.000 0.304 74 W C 2.135 178.688 176.519 0.056 0.000 1.212 74 W CA 1.521 58.895 57.345 0.048 0.000 1.264 74 W CB -0.213 29.246 29.460 -0.001 0.000 1.142 74 W HN 0.005 nan 8.180 nan 0.000 0.512 75 I N -1.294 119.229 120.570 -0.079 0.000 2.188 75 I HA -0.214 3.955 4.170 -0.001 0.000 0.237 75 I C 2.056 178.102 176.117 -0.118 0.000 1.073 75 I CA 1.608 62.747 61.300 -0.269 0.000 1.359 75 I CB -0.877 37.091 38.000 -0.054 0.000 1.083 75 I HN -0.079 nan 8.210 nan 0.000 0.412 76 W N 0.608 121.951 121.300 0.072 0.000 2.453 76 W HA -0.036 4.623 4.660 -0.001 0.000 0.289 76 W C 2.702 179.433 176.519 0.353 0.000 1.215 76 W CA 0.743 58.210 57.345 0.202 0.000 1.297 76 W CB -0.199 29.411 29.460 0.251 0.000 1.113 76 W HN 0.136 nan 8.180 nan 0.000 0.551 77 Q N 0.092 120.176 119.800 0.475 0.000 2.084 77 Q HA -0.044 4.295 4.340 -0.001 0.000 0.194 77 Q C 2.124 178.324 176.000 0.334 0.000 0.969 77 Q CA 0.964 57.025 55.803 0.431 0.000 0.829 77 Q CB -0.418 28.388 28.738 0.113 0.000 0.904 77 Q HN 0.218 nan 8.270 nan 0.000 0.464 78 L N 0.622 121.964 121.223 0.198 0.000 2.141 78 L HA -0.054 4.285 4.340 -0.001 0.000 0.209 78 L C 0.341 177.232 176.870 0.034 0.000 1.094 78 L CA 0.791 55.704 54.840 0.122 0.000 0.763 78 L CB -0.238 41.916 42.059 0.158 0.000 0.908 78 L HN 0.247 nan 8.230 nan 0.000 0.437 79 K N 0.884 121.269 120.400 -0.026 0.000 3.244 79 K HA -0.140 4.179 4.320 -0.001 0.000 0.270 79 K C -0.074 176.413 176.600 -0.189 0.000 1.016 79 K CA 0.451 56.657 56.287 -0.135 0.000 0.754 79 K CB -1.787 30.664 32.500 -0.081 0.000 1.326 79 K HN 0.530 nan 8.250 nan 0.000 0.465 80 S N -0.052 115.460 115.700 -0.314 0.000 2.568 80 S HA 0.552 5.021 4.470 -0.001 0.000 0.302 80 S C 0.533 174.898 174.600 -0.393 0.000 1.082 80 S CA -0.624 57.449 58.200 -0.211 0.000 1.009 80 S CB 1.529 64.749 63.200 0.034 0.000 1.069 80 S HN 0.313 nan 8.310 nan 0.000 0.500 81 N N -0.057 118.620 118.700 -0.039 0.000 2.203 81 N HA 0.125 4.865 4.740 -0.001 0.000 0.207 81 N C -0.852 174.831 175.510 0.288 0.000 1.130 81 N CA -0.267 52.805 53.050 0.036 0.000 0.861 81 N CB 0.031 38.596 38.487 0.130 0.000 1.005 81 N HN 0.625 nan 8.380 nan 0.000 0.507 82 D N 0.726 121.358 120.400 0.386 0.000 2.313 82 D HA 0.131 4.770 4.640 -0.001 0.000 0.239 82 D C 1.106 177.689 176.300 0.471 0.000 1.142 82 D CA -0.368 53.860 54.000 0.381 0.000 0.847 82 D CB 1.971 42.935 40.800 0.273 0.000 1.082 82 D HN -0.175 nan 8.370 nan 0.000 0.480 83 V N 4.332 124.418 119.914 0.287 0.000 2.809 83 V HA -0.173 3.946 4.120 -0.001 0.000 0.256 83 V C 2.039 178.107 176.094 -0.043 0.000 1.080 83 V CA 0.817 63.150 62.300 0.055 0.000 1.102 83 V CB -0.484 31.420 31.823 0.135 0.000 0.705 83 V HN 0.534 nan 8.190 nan 0.000 0.475 84 N N 0.863 119.594 118.700 0.052 0.000 2.058 84 N HA -0.172 4.568 4.740 -0.001 0.000 0.191 84 N C 1.547 177.046 175.510 -0.018 0.000 1.037 84 N CA 1.810 54.875 53.050 0.025 0.000 0.848 84 N CB -0.462 38.063 38.487 0.064 0.000 1.021 84 N HN 0.442 nan 8.380 nan 0.000 0.422 85 D N 1.008 121.432 120.400 0.040 0.000 2.116 85 D HA -0.144 4.496 4.640 -0.001 0.000 0.193 85 D C 2.060 178.289 176.300 -0.118 0.000 0.998 85 D CA 0.563 54.591 54.000 0.047 0.000 0.836 85 D CB -0.490 40.447 40.800 0.228 0.000 0.951 85 D HN 0.118 nan 8.370 nan 0.000 0.449 86 L N 1.052 122.024 121.223 -0.418 0.000 2.131 86 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 86 L C 1.548 178.186 176.870 -0.387 0.000 1.092 86 L CA 1.564 56.003 54.840 -0.668 0.000 0.759 86 L CB -0.533 40.665 42.059 -1.434 0.000 0.903 86 L HN 0.024 nan 8.230 nan 0.000 0.435 87 N N -1.152 117.359 118.700 -0.314 0.000 2.188 87 N HA -0.157 4.583 4.740 -0.001 0.000 0.184 87 N C 1.725 177.098 175.510 -0.229 0.000 1.018 87 N CA 1.343 54.182 53.050 -0.352 0.000 0.858 87 N CB -0.134 38.217 38.487 -0.226 0.000 0.989 87 N HN 0.397 nan 8.380 nan 0.000 0.426 88 M N 0.117 119.643 119.600 -0.123 0.000 2.460 88 M HA -0.035 4.445 4.480 -0.001 0.000 0.263 88 M C 1.402 177.670 176.300 -0.053 0.000 1.071 88 M CA 1.034 56.300 55.300 -0.056 0.000 1.096 88 M CB -0.005 32.587 32.600 -0.013 0.000 1.408 88 M HN 0.173 nan 8.290 nan 0.000 0.463 89 M N -0.645 118.903 119.600 -0.087 0.000 2.561 89 M HA 0.180 4.659 4.480 -0.001 0.000 0.238 89 M C 1.022 177.282 176.300 -0.067 0.000 1.131 89 M CA 0.385 55.653 55.300 -0.054 0.000 1.046 89 M CB 0.128 32.697 32.600 -0.052 0.000 1.532 89 M HN 0.502 nan 8.290 nan 0.000 0.497 90 G N 1.229 109.963 108.800 -0.111 0.000 2.137 90 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.237 90 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.237 90 G C -0.209 174.617 174.900 -0.123 0.000 1.002 90 G CA -0.234 44.808 45.100 -0.097 0.000 0.702 90 G HN 0.342 nan 8.290 nan 0.000 0.515 91 V N 0.531 120.315 119.914 -0.217 0.000 2.555 91 V HA 0.637 4.757 4.120 -0.001 0.000 0.302 91 V C 0.500 176.415 176.094 -0.297 0.000 1.038 91 V CA -0.849 61.359 62.300 -0.153 0.000 0.887 91 V CB 1.814 33.599 31.823 -0.063 0.000 0.991 91 V HN 0.336 nan 8.190 nan 0.000 0.434 92 H N 4.058 123.131 119.070 0.004 0.000 2.916 92 H HA 0.260 4.816 4.556 -0.001 0.000 0.262 92 H C 1.437 176.755 175.328 -0.017 0.000 1.178 92 H CA 0.152 56.198 56.048 -0.003 0.000 1.090 92 H CB 0.896 30.647 29.762 -0.019 0.000 1.657 92 H HN 0.740 nan 8.280 nan 0.000 0.601 93 I N -3.232 117.367 120.570 0.048 0.000 3.605 93 I HA 0.032 4.201 4.170 -0.001 0.000 0.301 93 I C 0.479 176.388 176.117 -0.347 0.000 1.267 93 I CA 0.577 61.789 61.300 -0.147 0.000 1.236 93 I CB -0.331 37.535 38.000 -0.222 0.000 1.010 93 I HN -0.018 nan 8.210 nan 0.000 0.491 94 W N 0.539 121.908 121.300 0.116 0.000 2.534 94 W HA 0.256 4.915 4.660 -0.001 0.000 0.339 94 W C 1.227 177.872 176.519 0.210 0.000 0.961 94 W CA -0.365 57.133 57.345 0.256 0.000 1.545 94 W CB 0.226 29.764 29.460 0.130 0.000 1.104 94 W HN 0.058 nan 8.180 nan 0.000 0.538 95 D N 0.719 121.256 120.400 0.228 0.000 2.221 95 D HA -0.256 4.384 4.640 -0.001 0.000 0.204 95 D C 2.195 178.525 176.300 0.051 0.000 0.982 95 D CA 1.475 55.566 54.000 0.151 0.000 0.857 95 D CB -0.203 40.668 40.800 0.117 0.000 0.934 95 D HN 0.369 nan 8.370 nan 0.000 0.475 96 Q N -0.518 119.211 119.800 -0.118 0.000 2.500 96 Q HA -0.130 4.209 4.340 -0.001 0.000 0.213 96 Q C 0.658 176.421 176.000 -0.394 0.000 0.974 96 Q CA 0.686 56.270 55.803 -0.364 0.000 0.918 96 Q CB -0.090 28.229 28.738 -0.699 0.000 0.980 96 Q HN 0.450 nan 8.270 nan 0.000 0.505 97 W N 1.412 122.797 121.300 0.143 0.000 2.862 97 W HA 0.354 5.014 4.660 0.001 0.000 0.376 97 W C -0.069 176.551 176.519 0.168 0.000 1.028 97 W CA -0.934 56.516 57.345 0.176 0.000 1.757 97 W CB 0.498 30.128 29.460 0.284 0.000 1.128 97 W HN 0.009 nan 8.180 nan 0.000 0.566 98 K N 2.738 123.316 120.400 0.296 0.000 2.382 98 K HA 0.045 4.365 4.320 -0.001 0.000 0.286 98 K C 0.713 177.408 176.600 0.158 0.000 1.062 98 K CA 0.368 56.789 56.287 0.224 0.000 1.000 98 K CB 0.616 33.217 32.500 0.168 0.000 0.954 98 K HN 0.086 nan 8.250 nan 0.000 0.470 99 Q N 1.845 121.735 119.800 0.149 0.000 2.544 99 Q HA -0.073 4.266 4.340 -0.001 0.000 0.194 99 Q C 1.328 177.371 176.000 0.071 0.000 1.104 99 Q CA 0.244 56.104 55.803 0.096 0.000 1.131 99 Q CB 0.536 29.316 28.738 0.070 0.000 1.210 99 Q HN 0.751 nan 8.270 nan 0.000 0.639 100 E N 0.442 120.670 120.200 0.047 0.000 2.097 100 E HA -0.270 4.079 4.350 -0.001 0.000 0.196 100 E C 0.607 177.233 176.600 0.043 0.000 1.000 100 E CA 1.837 58.259 56.400 0.037 0.000 0.804 100 E CB -0.213 29.501 29.700 0.023 0.000 0.740 100 E HN 0.620 nan 8.360 nan 0.000 0.454 101 D N -0.553 119.875 120.400 0.046 0.000 2.328 101 D HA 0.110 4.750 4.640 -0.001 0.000 0.226 101 D C 1.328 177.673 176.300 0.075 0.000 1.066 101 D CA 0.551 54.583 54.000 0.053 0.000 0.861 101 D CB 0.438 41.265 40.800 0.046 0.000 0.912 101 D HN 0.446 nan 8.370 nan 0.000 0.521 102 G N -0.046 108.807 108.800 0.087 0.000 2.176 102 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.253 102 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.253 102 G C 0.564 175.554 174.900 0.150 0.000 0.979 102 G CA 0.678 45.846 45.100 0.112 0.000 0.641 102 G HN 0.804 nan 8.290 nan 0.000 0.530 103 T N -1.274 113.364 114.554 0.139 0.000 2.897 103 T HA 0.676 5.025 4.350 -0.001 0.000 0.278 103 T C 1.324 176.126 174.700 0.169 0.000 0.981 103 T CA -0.310 61.889 62.100 0.165 0.000 0.973 103 T CB 1.524 70.462 68.868 0.118 0.000 1.092 103 T HN 1.060 nan 8.240 nan 0.000 0.543 104 I N -1.528 119.148 120.570 0.177 0.000 3.731 104 I HA 0.604 4.773 4.170 -0.001 0.000 0.341 104 I C 0.960 177.114 176.117 0.062 0.000 1.532 104 I CA -0.637 60.767 61.300 0.175 0.000 1.163 104 I CB -1.061 37.075 38.000 0.228 0.000 1.339 104 I HN 1.117 nan 8.210 nan 0.000 0.449 105 G N 2.463 111.253 108.800 -0.016 0.000 2.512 105 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.254 105 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.254 105 G C -0.131 174.637 174.900 -0.219 0.000 1.199 105 G CA 0.181 45.177 45.100 -0.173 0.000 0.941 105 G HN 0.707 nan 8.290 nan 0.000 0.569 106 H N 1.515 120.337 119.070 -0.412 0.000 2.579 106 H HA 0.558 5.113 4.556 -0.000 0.000 0.289 106 H C 0.954 176.160 175.328 -0.203 0.000 1.270 106 H CA -0.024 55.617 56.048 -0.679 0.000 1.060 106 H CB -0.056 29.280 29.762 -0.709 0.000 1.554 106 H HN 0.759 nan 8.280 nan 0.000 0.515 107 A N -0.184 122.644 122.820 0.014 0.000 2.282 107 A HA 0.416 4.736 4.320 -0.001 0.000 0.324 107 A C -0.297 177.331 177.584 0.073 0.000 1.119 107 A CA -0.541 51.504 52.037 0.014 0.000 0.880 107 A CB 0.853 19.875 19.000 0.037 0.000 1.294 107 A HN 0.477 nan 8.150 nan 0.000 0.493 108 Y N -0.790 119.442 120.300 -0.114 0.000 2.655 108 Y HA -0.449 4.100 4.550 -0.001 0.000 0.449 108 Y C 2.370 178.109 175.900 -0.268 0.000 1.064 108 Y CA 2.310 60.285 58.100 -0.208 0.000 2.692 108 Y CB -1.500 36.761 38.460 -0.332 0.000 1.085 108 Y HN 0.969 nan 8.280 nan 0.000 0.639 109 G N -0.924 107.749 108.800 -0.213 0.000 2.550 109 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.222 109 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.222 109 G C 1.329 176.123 174.900 -0.177 0.000 1.113 109 G CA 1.332 46.246 45.100 -0.310 0.000 0.748 109 G HN 0.537 nan 8.290 nan 0.000 0.585 110 F N 1.064 120.892 119.950 -0.203 0.000 2.126 110 F HA -0.138 4.388 4.527 -0.000 0.000 0.299 110 F C 2.892 178.589 175.800 -0.171 0.000 1.096 110 F CA 2.022 59.928 58.000 -0.156 0.000 1.255 110 F CB 0.024 38.965 39.000 -0.099 0.000 0.997 110 F HN 0.091 nan 8.300 nan 0.000 0.479 111 Q N 0.486 120.262 119.800 -0.039 0.000 2.084 111 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 111 Q C 2.478 178.344 176.000 -0.223 0.000 0.978 111 Q CA 1.700 57.430 55.803 -0.123 0.000 0.844 111 Q CB -0.817 27.874 28.738 -0.079 0.000 0.898 111 Q HN 0.491 nan 8.270 nan 0.000 0.426 112 L N -0.534 120.534 121.223 -0.257 0.000 2.191 112 L HA -0.089 4.250 4.340 -0.001 0.000 0.212 112 L C 2.040 178.780 176.870 -0.216 0.000 1.103 112 L CA 1.093 55.767 54.840 -0.275 0.000 0.769 112 L CB -0.491 41.322 42.059 -0.410 0.000 0.908 112 L HN 0.240 nan 8.230 nan 0.000 0.438 113 G N -0.587 108.052 108.800 -0.269 0.000 2.939 113 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.210 113 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.210 113 G C 0.566 175.279 174.900 -0.312 0.000 1.160 113 G CA -0.343 44.600 45.100 -0.260 0.000 0.770 113 G HN 0.200 nan 8.290 nan 0.000 0.543 114 K N 1.446 121.617 120.400 -0.382 0.000 2.447 114 K HA 0.113 4.432 4.320 -0.001 0.000 0.281 114 K C -0.209 176.266 176.600 -0.209 0.000 1.031 114 K CA 0.247 56.322 56.287 -0.352 0.000 1.019 114 K CB 0.831 33.129 32.500 -0.336 0.000 0.918 114 K HN 0.071 nan 8.250 nan 0.000 0.476 115 K N 3.457 123.753 120.400 -0.174 0.000 2.111 115 K HA 0.005 4.324 4.320 -0.001 0.000 0.249 115 K C 0.105 176.641 176.600 -0.106 0.000 1.157 115 K CA -0.136 56.080 56.287 -0.117 0.000 1.048 115 K CB -0.072 32.369 32.500 -0.097 0.000 1.498 115 K HN 0.547 nan 8.250 nan 0.000 0.344 116 N N 0.543 119.176 118.700 -0.112 0.000 2.171 116 N HA 0.015 4.754 4.740 -0.001 0.000 0.212 116 N C -0.252 175.183 175.510 -0.125 0.000 1.184 116 N CA -0.328 52.657 53.050 -0.108 0.000 0.888 116 N CB 0.578 38.999 38.487 -0.110 0.000 1.038 116 N HN 0.046 nan 8.380 nan 0.000 0.517 117 R N 0.631 121.049 120.500 -0.136 0.000 2.338 117 R HA 0.388 4.727 4.340 -0.001 0.000 0.317 117 R C -0.675 175.573 176.300 -0.087 0.000 0.968 117 R CA -0.504 55.477 56.100 -0.198 0.000 0.849 117 R CB 1.058 31.117 30.300 -0.403 0.000 1.128 117 R HN 0.062 nan 8.270 nan 0.000 0.448 118 S N 3.440 119.097 115.700 -0.071 0.000 2.423 118 S HA 0.201 4.670 4.470 -0.001 0.000 0.302 118 S C -0.048 174.581 174.600 0.049 0.000 1.143 118 S CA -0.461 57.731 58.200 -0.014 0.000 1.080 118 S CB 0.042 63.232 63.200 -0.017 0.000 1.081 118 S HN 0.291 nan 8.310 nan 0.000 0.522 119 L N 4.309 125.560 121.223 0.046 0.000 2.342 119 L HA 0.458 4.797 4.340 -0.001 0.000 0.276 119 L C -0.090 176.753 176.870 -0.045 0.000 0.997 119 L CA 0.028 54.882 54.840 0.024 0.000 0.838 119 L CB 0.131 42.193 42.059 0.005 0.000 1.224 119 L HN 0.750 nan 8.230 nan 0.000 0.416 120 N N 4.205 122.881 118.700 -0.041 0.000 2.738 120 N HA -0.191 4.548 4.740 -0.001 0.000 0.249 120 N C 0.910 176.405 175.510 -0.024 0.000 1.047 120 N CA 0.769 53.797 53.050 -0.037 0.000 0.707 120 N CB -0.924 37.525 38.487 -0.063 0.000 0.937 120 N HN 1.239 nan 8.380 nan 0.000 0.545 121 G N -0.462 108.330 108.800 -0.013 0.000 2.184 121 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.264 121 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.264 121 G C -0.173 174.717 174.900 -0.016 0.000 0.975 121 G CA 1.002 46.095 45.100 -0.012 0.000 0.642 121 G HN 0.843 nan 8.290 nan 0.000 0.536 122 E N -0.399 119.789 120.200 -0.020 0.000 2.340 122 E HA 0.665 5.014 4.350 -0.001 0.000 0.273 122 E C -0.455 176.132 176.600 -0.022 0.000 0.891 122 E CA -1.369 55.017 56.400 -0.023 0.000 0.757 122 E CB 1.378 31.063 29.700 -0.025 0.000 1.231 122 E HN 0.202 nan 8.360 nan 0.000 0.439 123 K N 1.580 121.963 120.400 -0.029 0.000 2.379 123 K HA 0.346 4.666 4.320 -0.001 0.000 0.284 123 K C -0.703 175.877 176.600 -0.033 0.000 1.044 123 K CA -0.462 55.804 56.287 -0.037 0.000 0.974 123 K CB 1.397 33.868 32.500 -0.048 0.000 0.962 123 K HN 0.250 nan 8.250 nan 0.000 0.474 124 V N 2.549 122.450 119.914 -0.021 0.000 3.001 124 V HA 0.130 4.249 4.120 -0.001 0.000 0.314 124 V C -0.721 175.366 176.094 -0.012 0.000 1.099 124 V CA -0.815 61.485 62.300 0.000 0.000 0.989 124 V CB 2.282 34.136 31.823 0.051 0.000 1.040 124 V HN 0.958 nan 8.190 nan 0.000 0.434 125 D N 1.599 121.993 120.400 -0.009 0.000 2.423 125 D HA 0.214 4.853 4.640 -0.001 0.000 0.255 125 D C 0.763 177.077 176.300 0.023 0.000 1.174 125 D CA -0.315 53.665 54.000 -0.034 0.000 1.008 125 D CB 0.662 41.420 40.800 -0.070 0.000 1.101 125 D HN 0.471 nan 8.370 nan 0.000 0.516 126 Q N -0.655 119.138 119.800 -0.012 0.000 2.152 126 Q HA -0.142 4.197 4.340 -0.001 0.000 0.206 126 Q C 2.028 178.090 176.000 0.103 0.000 0.985 126 Q CA 1.546 57.371 55.803 0.037 0.000 0.863 126 Q CB -0.190 28.536 28.738 -0.021 0.000 0.904 126 Q HN 0.436 nan 8.270 nan 0.000 0.422 127 V N 1.130 121.090 119.914 0.077 0.000 2.323 127 V HA -0.225 3.894 4.120 -0.001 0.000 0.244 127 V C 1.632 177.762 176.094 0.060 0.000 1.041 127 V CA 1.828 64.186 62.300 0.097 0.000 1.025 127 V CB -0.489 31.427 31.823 0.155 0.000 0.656 127 V HN 0.297 nan 8.190 nan 0.000 0.451 128 D N -0.738 119.736 120.400 0.124 0.000 2.084 128 D HA -0.217 4.422 4.640 -0.001 0.000 0.194 128 D C 1.981 178.342 176.300 0.101 0.000 0.990 128 D CA 1.755 55.830 54.000 0.124 0.000 0.826 128 D CB -0.422 40.454 40.800 0.126 0.000 0.971 128 D HN 0.511 nan 8.370 nan 0.000 0.453 129 Y N 1.229 121.538 120.300 0.016 0.000 2.114 129 Y HA -0.261 4.289 4.550 -0.001 0.000 0.282 129 Y C 2.280 178.212 175.900 0.053 0.000 1.165 129 Y CA 1.368 59.487 58.100 0.032 0.000 1.148 129 Y CB -0.452 38.019 38.460 0.019 0.000 0.972 129 Y HN -0.037 nan 8.280 nan 0.000 0.504 130 L N -0.026 121.261 121.223 0.106 0.000 1.970 130 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 130 L C 2.248 178.983 176.870 -0.225 0.000 1.071 130 L CA 1.875 56.685 54.840 -0.051 0.000 0.751 130 L CB -0.990 41.021 42.059 -0.080 0.000 0.889 130 L HN 0.338 nan 8.230 nan 0.000 0.432 131 L N -0.702 120.388 121.223 -0.222 0.000 2.013 131 L HA -0.315 4.024 4.340 -0.001 0.000 0.212 131 L C 2.797 179.568 176.870 -0.167 0.000 1.073 131 L CA 1.885 56.575 54.840 -0.250 0.000 0.753 131 L CB -1.097 40.829 42.059 -0.221 0.000 0.890 131 L HN 0.567 nan 8.230 nan 0.000 0.432 132 H N 0.048 119.003 119.070 -0.191 0.000 2.321 132 H HA -0.168 4.387 4.556 -0.001 0.000 0.300 132 H C 2.100 177.307 175.328 -0.201 0.000 1.087 132 H CA 1.605 57.547 56.048 -0.177 0.000 1.319 132 H CB 0.178 29.833 29.762 -0.178 0.000 1.379 132 H HN 0.363 nan 8.280 nan 0.000 0.501 133 Q N 0.520 120.178 119.800 -0.236 0.000 2.291 133 Q HA -0.051 4.288 4.340 -0.001 0.000 0.205 133 Q C 2.733 178.631 176.000 -0.171 0.000 0.970 133 Q CA 0.410 56.089 55.803 -0.206 0.000 0.876 133 Q CB 0.020 28.670 28.738 -0.146 0.000 0.935 133 Q HN 0.551 nan 8.270 nan 0.000 0.455 134 L N 0.015 121.056 121.223 -0.303 0.000 2.217 134 L HA -0.142 4.198 4.340 -0.001 0.000 0.211 134 L C 2.082 178.916 176.870 -0.059 0.000 1.107 134 L CA 1.042 55.675 54.840 -0.344 0.000 0.783 134 L CB -0.039 41.779 42.059 -0.402 0.000 0.919 134 L HN 0.169 nan 8.230 nan 0.000 0.442 135 K N -0.045 120.289 120.400 -0.111 0.000 2.121 135 K HA 0.026 4.346 4.320 -0.001 0.000 0.203 135 K C 1.317 177.847 176.600 -0.115 0.000 1.041 135 K CA 0.919 57.161 56.287 -0.075 0.000 0.969 135 K CB -0.016 32.387 32.500 -0.161 0.000 0.799 135 K HN 0.236 nan 8.250 nan 0.000 0.456 136 N N 0.931 119.468 118.700 -0.271 0.000 2.449 136 N HA -0.014 4.725 4.740 -0.001 0.000 0.191 136 N C -0.335 175.095 175.510 -0.132 0.000 1.161 136 N CA 0.224 53.121 53.050 -0.256 0.000 0.863 136 N CB 0.197 38.381 38.487 -0.505 0.000 0.980 136 N HN 0.189 nan 8.380 nan 0.000 0.458 137 N N -0.517 118.147 118.700 -0.060 0.000 2.776 137 N HA 0.030 4.769 4.740 -0.001 0.000 0.215 137 N C -2.341 173.243 175.510 0.124 0.000 1.347 137 N CA -0.646 52.419 53.050 0.025 0.000 1.323 137 N CB 0.721 39.222 38.487 0.023 0.000 1.547 137 N HN -0.118 nan 8.380 nan 0.000 0.582 138 P HA -0.200 nan 4.420 nan 0.000 0.215 138 P C 1.370 178.799 177.300 0.215 0.000 1.157 138 P CA 1.534 64.721 63.100 0.144 0.000 0.874 138 P CB 0.002 31.757 31.700 0.091 0.000 0.790 139 S N -0.988 114.784 115.700 0.120 0.000 2.528 139 S HA -0.064 4.405 4.470 -0.001 0.000 0.244 139 S C 1.295 175.915 174.600 0.032 0.000 0.982 139 S CA 0.236 58.485 58.200 0.082 0.000 0.953 139 S CB -1.360 61.873 63.200 0.054 0.000 0.754 139 S HN 0.175 nan 8.310 nan 0.000 0.529 140 S N 1.267 116.950 115.700 -0.028 0.000 2.552 140 S HA 0.171 4.640 4.470 -0.001 0.000 0.289 140 S C 0.909 175.316 174.600 -0.322 0.000 1.304 140 S CA -0.504 57.551 58.200 -0.241 0.000 1.063 140 S CB 0.333 63.272 63.200 -0.435 0.000 0.848 140 S HN 0.567 nan 8.310 nan 0.000 0.499 141 R N 2.645 123.034 120.500 -0.185 0.000 2.388 141 R HA 0.208 4.547 4.340 -0.001 0.000 0.247 141 R C 0.659 176.876 176.300 -0.139 0.000 0.931 141 R CA 0.104 56.143 56.100 -0.101 0.000 1.082 141 R CB 0.218 30.509 30.300 -0.016 0.000 1.135 141 R HN 0.535 nan 8.270 nan 0.000 0.525 142 R N 0.395 120.753 120.500 -0.236 0.000 2.652 142 R HA 0.159 4.498 4.340 -0.001 0.000 0.372 142 R C -0.521 175.737 176.300 -0.069 0.000 1.104 142 R CA -0.291 55.737 56.100 -0.121 0.000 1.072 142 R CB 0.438 30.710 30.300 -0.047 0.000 1.367 142 R HN 0.148 nan 8.270 nan 0.000 0.577 143 H N 1.604 120.691 119.070 0.028 0.000 3.092 143 H HA 0.225 4.781 4.556 -0.001 0.000 0.263 143 H C -0.076 175.339 175.328 0.146 0.000 1.611 143 H CA 0.149 56.247 56.048 0.083 0.000 1.457 143 H CB -0.253 29.547 29.762 0.063 0.000 1.731 143 H HN 0.148 nan 8.280 nan 0.000 0.532 144 I N 1.973 122.687 120.570 0.240 0.000 2.498 144 I HA 0.153 4.322 4.170 -0.001 0.000 0.290 144 I C 0.133 176.381 176.117 0.218 0.000 1.032 144 I CA -0.764 60.651 61.300 0.192 0.000 1.073 144 I CB 2.278 40.330 38.000 0.087 0.000 1.251 144 I HN 0.236 nan 8.210 nan 0.000 0.426 145 T N 3.076 117.787 114.554 0.261 0.000 2.797 145 T HA 0.720 5.069 4.350 -0.001 0.000 0.279 145 T C -0.573 174.216 174.700 0.148 0.000 0.991 145 T CA -0.694 61.550 62.100 0.241 0.000 0.979 145 T CB 1.902 71.036 68.868 0.444 0.000 0.943 145 T HN 0.402 nan 8.240 nan 0.000 0.444 146 M N 3.964 123.618 119.600 0.091 0.000 2.142 146 M HA 0.480 4.959 4.480 -0.001 0.000 0.299 146 M C -0.467 175.881 176.300 0.080 0.000 0.960 146 M CA -1.243 54.122 55.300 0.108 0.000 0.920 146 M CB 0.940 33.609 32.600 0.115 0.000 1.541 146 M HN 0.729 nan 8.290 nan 0.000 0.429 147 L N 3.027 124.322 121.223 0.119 0.000 2.307 147 L HA 0.121 4.461 4.340 -0.001 0.000 0.211 147 L C 0.600 177.514 176.870 0.075 0.000 1.099 147 L CA 0.207 55.065 54.840 0.030 0.000 0.816 147 L CB -0.050 41.978 42.059 -0.052 0.000 0.952 147 L HN 0.683 nan 8.230 nan 0.000 0.455 148 W N 3.344 124.675 121.300 0.052 0.000 1.539 148 W HA -0.008 4.651 4.660 -0.001 0.000 0.502 148 W C 0.221 176.728 176.519 -0.020 0.000 0.689 148 W CA 0.026 57.359 57.345 -0.020 0.000 2.088 148 W CB -0.247 29.167 29.460 -0.076 0.000 1.686 148 W HN 0.077 nan 8.180 nan 0.000 0.211 149 N N 5.908 124.538 118.700 -0.116 0.000 2.402 149 N HA 0.025 4.765 4.740 -0.001 0.000 0.252 149 N C -1.103 174.306 175.510 -0.169 0.000 1.118 149 N CA -1.375 51.629 53.050 -0.075 0.000 0.945 149 N CB 1.338 39.791 38.487 -0.056 0.000 1.147 149 N HN 0.169 nan 8.380 nan 0.000 0.495 150 P HA -0.107 nan 4.420 nan 0.000 0.218 150 P C 0.265 177.526 177.300 -0.066 0.000 1.148 150 P CA 1.046 64.114 63.100 -0.054 0.000 0.822 150 P CB 0.525 32.267 31.700 0.071 0.000 0.784 151 D N -0.039 120.336 120.400 -0.042 0.000 2.348 151 D HA -0.054 4.586 4.640 -0.001 0.000 0.216 151 D C 1.150 177.427 176.300 -0.039 0.000 0.970 151 D CA 0.861 54.844 54.000 -0.029 0.000 0.889 151 D CB 0.022 40.816 40.800 -0.009 0.000 0.912 151 D HN 0.432 nan 8.370 nan 0.000 0.524 152 E N -0.630 119.527 120.200 -0.073 0.000 2.810 152 E HA 0.156 4.505 4.350 -0.001 0.000 0.214 152 E C 1.612 178.123 176.600 -0.149 0.000 0.980 152 E CA -0.091 56.270 56.400 -0.064 0.000 1.159 152 E CB 0.692 30.405 29.700 0.021 0.000 1.047 152 E HN 0.104 nan 8.360 nan 0.000 0.484 153 L N 1.090 122.174 121.223 -0.232 0.000 2.129 153 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 153 L C 1.604 178.339 176.870 -0.226 0.000 1.087 153 L CA 1.194 55.831 54.840 -0.338 0.000 0.757 153 L CB -0.190 41.613 42.059 -0.427 0.000 0.896 153 L HN 0.125 nan 8.230 nan 0.000 0.434 154 D N 0.062 120.370 120.400 -0.155 0.000 2.224 154 D HA -0.068 4.571 4.640 -0.001 0.000 0.205 154 D C 1.927 178.149 176.300 -0.131 0.000 0.965 154 D CA 1.235 55.164 54.000 -0.118 0.000 0.852 154 D CB 0.105 40.854 40.800 -0.086 0.000 0.947 154 D HN 0.297 nan 8.370 nan 0.000 0.494 155 A N -0.001 122.725 122.820 -0.157 0.000 2.302 155 A HA 0.156 4.475 4.320 -0.001 0.000 0.219 155 A C 0.733 178.177 177.584 -0.233 0.000 1.243 155 A CA -0.023 51.872 52.037 -0.236 0.000 0.856 155 A CB -0.413 18.395 19.000 -0.319 0.000 0.893 155 A HN 0.088 nan 8.150 nan 0.000 0.491 156 M N -0.309 119.192 119.600 -0.164 0.000 2.149 156 M HA 0.376 4.856 4.480 -0.001 0.000 0.342 156 M C 1.150 177.410 176.300 -0.066 0.000 1.068 156 M CA -0.351 54.874 55.300 -0.125 0.000 0.991 156 M CB 1.822 34.327 32.600 -0.159 0.000 1.596 156 M HN 0.223 nan 8.290 nan 0.000 0.439 157 A N 4.342 127.156 122.820 -0.010 0.000 2.186 157 A HA 0.079 4.399 4.320 -0.001 0.000 0.219 157 A C 0.421 178.047 177.584 0.071 0.000 1.159 157 A CA 0.975 53.057 52.037 0.076 0.000 0.680 157 A CB -0.304 18.792 19.000 0.159 0.000 0.787 157 A HN 0.686 nan 8.150 nan 0.000 0.467 158 L N -4.032 117.184 121.223 -0.011 0.000 2.703 158 L HA 0.460 4.800 4.340 -0.001 0.000 0.257 158 L C -0.704 176.138 176.870 -0.047 0.000 0.923 158 L CA -0.482 54.314 54.840 -0.073 0.000 0.936 158 L CB -0.001 41.847 42.059 -0.351 0.000 1.482 158 L HN 0.130 nan 8.230 nan 0.000 0.432 159 T N -0.150 114.372 114.554 -0.054 0.000 2.909 159 T HA 0.802 5.151 4.350 -0.001 0.000 0.289 159 T C -2.495 172.225 174.700 0.034 0.000 1.005 159 T CA -1.403 60.636 62.100 -0.101 0.000 1.084 159 T CB 0.936 69.728 68.868 -0.126 0.000 0.975 159 T HN 0.636 nan 8.240 nan 0.000 0.509 160 P HA 0.362 nan 4.420 nan 0.000 0.275 160 P C 0.212 177.682 177.300 0.284 0.000 1.227 160 P CA -0.710 62.394 63.100 0.005 0.000 0.781 160 P CB 0.519 31.964 31.700 -0.426 0.000 0.906 161 C N 1.511 121.033 119.300 0.370 0.000 2.587 161 C HA -0.001 4.459 4.460 -0.001 0.000 0.282 161 C C 1.048 176.254 174.990 0.359 0.000 1.277 161 C CA 0.368 59.592 59.018 0.343 0.000 1.702 161 C CB -0.297 27.650 27.740 0.344 0.000 2.113 161 C HN 0.330 nan 8.230 nan 0.000 0.490 162 V N 2.429 122.537 119.914 0.322 0.000 2.356 162 V HA 0.094 4.214 4.120 -0.001 0.000 0.258 162 V C 0.264 176.451 176.094 0.155 0.000 1.065 162 V CA 0.129 62.497 62.300 0.114 0.000 0.935 162 V CB -0.663 31.176 31.823 0.027 0.000 1.061 162 V HN 0.640 nan 8.190 nan 0.000 0.484 163 Y N 2.482 122.794 120.300 0.020 0.000 2.481 163 Y HA 0.560 5.110 4.550 -0.001 0.000 0.247 163 Y C 0.457 176.389 175.900 0.054 0.000 1.151 163 Y CA -0.828 57.301 58.100 0.048 0.000 1.238 163 Y CB 0.186 38.728 38.460 0.137 0.000 1.179 163 Y HN 0.634 nan 8.280 nan 0.000 0.524 164 E N 0.079 119.984 120.200 -0.492 0.000 2.407 164 E HA 0.606 4.955 4.350 -0.001 0.000 0.279 164 E C -1.350 175.101 176.600 -0.247 0.000 1.012 164 E CA -0.836 55.379 56.400 -0.309 0.000 0.800 164 E CB 2.130 31.551 29.700 -0.465 0.000 1.276 164 E HN 0.140 nan 8.360 nan 0.000 0.452 165 T N -1.233 113.274 114.554 -0.078 0.000 2.894 165 T HA 0.490 4.840 4.350 -0.001 0.000 0.309 165 T C -1.066 173.558 174.700 -0.127 0.000 1.208 165 T CA -0.858 61.148 62.100 -0.157 0.000 1.016 165 T CB 1.918 70.727 68.868 -0.100 0.000 1.192 165 T HN 0.595 nan 8.240 nan 0.000 0.491 166 Q N 1.170 120.797 119.800 -0.287 0.000 2.304 166 Q HA 0.563 4.902 4.340 -0.001 0.000 0.270 166 Q C -2.021 173.695 176.000 -0.474 0.000 1.035 166 Q CA -0.772 54.870 55.803 -0.270 0.000 0.781 166 Q CB 1.626 30.183 28.738 -0.302 0.000 1.261 166 Q HN 0.769 nan 8.270 nan 0.000 0.444 167 W N 2.854 123.958 121.300 -0.327 0.000 2.570 167 W HA 0.570 5.229 4.660 -0.001 0.000 0.337 167 W C -1.083 175.236 176.519 -0.332 0.000 1.067 167 W CA -0.341 56.867 57.345 -0.228 0.000 1.229 167 W CB 1.030 30.409 29.460 -0.135 0.000 1.355 167 W HN 0.464 nan 8.180 nan 0.000 0.555 168 Y N 0.536 121.039 120.300 0.338 0.000 2.421 168 Y HA 0.530 5.080 4.550 -0.001 0.000 0.339 168 Y C -0.500 175.535 175.900 0.224 0.000 0.996 168 Y CA -1.594 56.658 58.100 0.252 0.000 1.046 168 Y CB 1.295 39.820 38.460 0.108 0.000 1.226 168 Y HN 0.003 nan 8.280 nan 0.000 0.445 169 V N 4.620 124.682 119.914 0.246 0.000 2.318 169 V HA 0.423 4.542 4.120 -0.001 0.000 0.271 169 V C -0.527 175.658 176.094 0.152 0.000 1.030 169 V CA -0.908 61.411 62.300 0.031 0.000 0.844 169 V CB 0.726 32.397 31.823 -0.253 0.000 1.015 169 V HN 0.539 nan 8.190 nan 0.000 0.460 170 K N 3.857 124.413 120.400 0.261 0.000 2.572 170 K HA 0.406 4.725 4.320 -0.001 0.000 0.244 170 K C 0.055 176.847 176.600 0.320 0.000 0.965 170 K CA -0.626 55.796 56.287 0.226 0.000 0.943 170 K CB 0.624 33.172 32.500 0.081 0.000 1.154 170 K HN 0.812 nan 8.250 nan 0.000 0.447 171 H N 1.061 120.194 119.070 0.104 0.000 2.882 171 H HA -0.207 4.349 4.556 -0.001 0.000 0.314 171 H C 0.802 176.193 175.328 0.105 0.000 1.270 171 H CA 0.779 56.883 56.048 0.094 0.000 1.165 171 H CB -0.469 29.343 29.762 0.084 0.000 1.436 171 H HN 1.121 nan 8.280 nan 0.000 0.431 172 G N 0.414 109.285 108.800 0.118 0.000 2.189 172 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.267 172 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.267 172 G C 0.306 175.326 174.900 0.199 0.000 0.975 172 G CA 0.960 46.164 45.100 0.174 0.000 0.644 172 G HN 0.476 nan 8.290 nan 0.000 0.537 173 K N -0.410 120.050 120.400 0.099 0.000 2.138 173 K HA 0.701 5.021 4.320 -0.001 0.000 0.263 173 K C -0.518 175.978 176.600 -0.173 0.000 0.965 173 K CA -0.910 55.358 56.287 -0.032 0.000 0.868 173 K CB 1.333 33.777 32.500 -0.093 0.000 1.083 173 K HN 0.079 nan 8.250 nan 0.000 0.443 174 L N 4.886 125.996 121.223 -0.189 0.000 2.265 174 L HA 0.277 4.617 4.340 -0.001 0.000 0.289 174 L C -0.990 175.815 176.870 -0.107 0.000 1.033 174 L CA 0.005 54.781 54.840 -0.107 0.000 0.814 174 L CB 0.353 42.418 42.059 0.010 0.000 1.203 174 L HN 0.657 nan 8.230 nan 0.000 0.423 175 H N 5.095 124.280 119.070 0.192 0.000 2.479 175 H HA 0.540 5.096 4.556 -0.001 0.000 0.335 175 H C -1.069 174.392 175.328 0.223 0.000 1.142 175 H CA -0.898 55.276 56.048 0.209 0.000 1.234 175 H CB 2.583 32.464 29.762 0.199 0.000 1.503 175 H HN 0.440 nan 8.280 nan 0.000 0.510 176 L N 1.645 122.989 121.223 0.202 0.000 2.410 176 L HA 0.322 4.662 4.340 -0.001 0.000 0.270 176 L C -0.664 176.183 176.870 -0.040 0.000 0.983 176 L CA -0.399 54.368 54.840 -0.121 0.000 0.822 176 L CB 2.148 43.973 42.059 -0.391 0.000 1.285 176 L HN 0.727 nan 8.230 nan 0.000 0.409 177 E N 4.002 124.111 120.200 -0.151 0.000 2.218 177 E HA 0.651 5.000 4.350 -0.001 0.000 0.263 177 E C -1.607 174.818 176.600 -0.292 0.000 0.879 177 E CA -0.753 55.560 56.400 -0.146 0.000 0.762 177 E CB 1.839 31.559 29.700 0.034 0.000 1.166 177 E HN 0.578 nan 8.360 nan 0.000 0.415 178 V N 1.502 121.188 119.914 -0.381 0.000 2.960 178 V HA 0.753 4.873 4.120 -0.001 0.000 0.315 178 V C -0.720 174.986 176.094 -0.646 0.000 1.087 178 V CA -0.997 60.998 62.300 -0.507 0.000 0.982 178 V CB 1.897 33.373 31.823 -0.578 0.000 1.039 178 V HN 0.728 nan 8.190 nan 0.000 0.437 179 R N 1.963 122.070 120.500 -0.654 0.000 2.628 179 R HA 0.816 5.155 4.340 -0.001 0.000 0.288 179 R C -0.920 175.060 176.300 -0.534 0.000 0.980 179 R CA -0.228 55.509 56.100 -0.604 0.000 0.891 179 R CB 2.084 32.108 30.300 -0.461 0.000 1.188 179 R HN 1.245 nan 8.270 nan 0.000 0.450 180 A N 4.121 126.722 122.820 -0.365 0.000 2.287 180 A HA 0.283 4.602 4.320 -0.001 0.000 0.317 180 A C 0.813 178.446 177.584 0.082 0.000 1.220 180 A CA -0.855 51.147 52.037 -0.060 0.000 0.835 180 A CB 0.849 19.864 19.000 0.024 0.000 1.180 180 A HN 1.047 nan 8.150 nan 0.000 0.500 181 R N 1.417 122.055 120.500 0.230 0.000 2.115 181 R HA 0.047 4.387 4.340 -0.001 0.000 0.230 181 R C 0.653 177.001 176.300 0.080 0.000 1.111 181 R CA 1.556 57.721 56.100 0.109 0.000 0.976 181 R CB -0.051 30.202 30.300 -0.078 0.000 0.870 181 R HN 0.522 nan 8.270 nan 0.000 0.445 182 S N -0.763 115.018 115.700 0.135 0.000 2.541 182 S HA 0.406 4.876 4.470 -0.001 0.000 0.271 182 S C -1.833 172.859 174.600 0.155 0.000 1.133 182 S CA -0.872 57.429 58.200 0.168 0.000 0.876 182 S CB 1.627 64.961 63.200 0.223 0.000 1.105 182 S HN 0.434 nan 8.310 nan 0.000 0.470 183 N N 2.041 120.754 118.700 0.021 0.000 2.493 183 N HA 0.126 4.865 4.740 -0.001 0.000 0.279 183 N C -2.471 172.814 175.510 -0.374 0.000 1.082 183 N CA -0.387 52.653 53.050 -0.016 0.000 0.963 183 N CB 1.606 40.183 38.487 0.151 0.000 1.627 183 N HN 0.690 nan 8.380 nan 0.000 0.499 184 D N 4.839 125.109 120.400 -0.216 0.000 2.336 184 D HA 0.145 4.785 4.640 -0.001 0.000 0.249 184 D C 1.474 177.734 176.300 -0.066 0.000 1.213 184 D CA -0.165 53.698 54.000 -0.229 0.000 0.870 184 D CB 0.739 41.588 40.800 0.082 0.000 1.076 184 D HN 0.141 nan 8.370 nan 0.000 0.483 185 M N 4.129 123.660 119.600 -0.115 0.000 2.149 185 M HA -0.128 4.351 4.480 -0.001 0.000 0.261 185 M C 2.704 179.026 176.300 0.037 0.000 1.064 185 M CA 0.420 55.697 55.300 -0.039 0.000 1.102 185 M CB -1.112 31.386 32.600 -0.169 0.000 1.369 185 M HN 0.304 nan 8.290 nan 0.000 0.408 186 A N 0.491 123.280 122.820 -0.051 0.000 1.872 186 A HA -0.081 4.239 4.320 -0.001 0.000 0.214 186 A C 1.941 179.418 177.584 -0.179 0.000 1.187 186 A CA 1.489 53.370 52.037 -0.261 0.000 0.614 186 A CB -0.670 17.983 19.000 -0.580 0.000 0.826 186 A HN 0.291 nan 8.150 nan 0.000 0.442 187 L N -1.960 119.250 121.223 -0.020 0.000 2.356 187 L HA 0.201 4.540 4.340 -0.001 0.000 0.193 187 L C 2.799 179.739 176.870 0.116 0.000 1.087 187 L CA 0.741 55.614 54.840 0.055 0.000 0.817 187 L CB -0.851 41.271 42.059 0.106 0.000 1.035 187 L HN 0.405 nan 8.230 nan 0.000 0.482 188 G N -0.175 108.709 108.800 0.139 0.000 2.402 188 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.216 188 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.216 188 G C 1.310 176.388 174.900 0.297 0.000 1.162 188 G CA 0.662 45.880 45.100 0.196 0.000 0.777 188 G HN 0.312 nan 8.290 nan 0.000 0.539 189 N N 1.306 120.161 118.700 0.257 0.000 2.025 189 N HA -0.100 4.640 4.740 -0.001 0.000 0.194 189 N C -0.279 175.427 175.510 0.326 0.000 1.044 189 N CA 1.574 54.793 53.050 0.282 0.000 0.851 189 N CB -0.591 38.072 38.487 0.294 0.000 1.036 189 N HN 0.117 nan 8.380 nan 0.000 0.422 190 P HA -0.125 nan 4.420 nan 0.000 0.216 190 P C 1.243 178.770 177.300 0.377 0.000 1.153 190 P CA 1.017 64.384 63.100 0.444 0.000 0.858 190 P CB -0.243 31.567 31.700 0.184 0.000 0.789 191 F N 0.460 120.534 119.950 0.208 0.000 2.102 191 F HA -0.180 4.346 4.527 -0.000 0.000 0.298 191 F C 1.908 177.871 175.800 0.273 0.000 1.105 191 F CA 1.606 59.743 58.000 0.229 0.000 1.239 191 F CB -0.600 38.529 39.000 0.216 0.000 0.991 191 F HN -0.146 nan 8.300 nan 0.000 0.474 192 N N 0.221 119.210 118.700 0.481 0.000 2.216 192 N HA -0.124 4.615 4.740 -0.001 0.000 0.183 192 N C 2.037 177.643 175.510 0.160 0.000 1.017 192 N CA 1.462 54.757 53.050 0.409 0.000 0.861 192 N CB -0.401 38.417 38.487 0.551 0.000 0.986 192 N HN 0.236 nan 8.380 nan 0.000 0.428 193 V N 1.500 121.279 119.914 -0.224 0.000 2.261 193 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 193 V C 2.085 178.107 176.094 -0.119 0.000 1.047 193 V CA 1.527 63.571 62.300 -0.427 0.000 1.015 193 V CB -0.695 30.646 31.823 -0.803 0.000 0.642 193 V HN 0.184 nan 8.190 nan 0.000 0.446 194 F N 0.766 120.545 119.950 -0.285 0.000 2.102 194 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 194 F C 2.610 178.262 175.800 -0.247 0.000 1.105 194 F CA 2.341 60.164 58.000 -0.296 0.000 1.239 194 F CB -0.462 38.403 39.000 -0.224 0.000 0.991 194 F HN 0.152 nan 8.300 nan 0.000 0.474 195 Q N -0.847 118.866 119.800 -0.146 0.000 2.112 195 Q HA -0.289 4.051 4.340 -0.001 0.000 0.206 195 Q C 1.959 177.741 176.000 -0.364 0.000 0.987 195 Q CA 2.318 57.954 55.803 -0.278 0.000 0.858 195 Q CB -0.532 28.150 28.738 -0.093 0.000 0.905 195 Q HN 0.615 nan 8.270 nan 0.000 0.420 196 Y N 0.174 120.380 120.300 -0.156 0.000 2.519 196 Y HA 0.001 4.550 4.550 -0.001 0.000 0.287 196 Y C 2.036 177.670 175.900 -0.444 0.000 1.128 196 Y CA 0.866 58.883 58.100 -0.139 0.000 1.282 196 Y CB -0.106 38.469 38.460 0.192 0.000 1.027 196 Y HN 0.309 nan 8.280 nan 0.000 0.551 197 N N -0.013 118.275 118.700 -0.687 0.000 2.142 197 N HA -0.151 4.588 4.740 -0.001 0.000 0.186 197 N C 1.769 176.874 175.510 -0.674 0.000 1.023 197 N CA 1.337 53.771 53.050 -1.028 0.000 0.852 197 N CB -0.042 37.811 38.487 -1.057 0.000 0.998 197 N HN 0.139 nan 8.380 nan 0.000 0.424 198 V N 1.828 121.301 119.914 -0.734 0.000 2.332 198 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 198 V C 2.514 178.342 176.094 -0.443 0.000 1.055 198 V CA 1.258 63.189 62.300 -0.615 0.000 1.038 198 V CB -0.601 30.762 31.823 -0.768 0.000 0.651 198 V HN 0.335 nan 8.190 nan 0.000 0.450 199 L N -0.199 120.744 121.223 -0.466 0.000 2.083 199 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 199 L C 2.472 179.280 176.870 -0.104 0.000 1.083 199 L CA 2.152 56.780 54.840 -0.353 0.000 0.752 199 L CB -0.708 40.997 42.059 -0.589 0.000 0.899 199 L HN 0.393 nan 8.230 nan 0.000 0.433 200 Q N -0.623 119.110 119.800 -0.112 0.000 2.020 200 Q HA -0.241 4.098 4.340 -0.001 0.000 0.202 200 Q C 2.379 178.393 176.000 0.022 0.000 0.982 200 Q CA 1.827 57.680 55.803 0.083 0.000 0.838 200 Q CB -0.092 28.584 28.738 -0.102 0.000 0.899 200 Q HN 0.493 nan 8.270 nan 0.000 0.423 201 R N -0.398 120.028 120.500 -0.124 0.000 2.105 201 R HA -0.134 4.205 4.340 -0.001 0.000 0.239 201 R C 2.376 178.621 176.300 -0.093 0.000 1.135 201 R CA 1.739 57.769 56.100 -0.116 0.000 0.967 201 R CB -0.198 29.994 30.300 -0.179 0.000 0.861 201 R HN 0.373 nan 8.270 nan 0.000 0.442 202 M N -0.050 119.463 119.600 -0.146 0.000 2.077 202 M HA -0.148 4.331 4.480 -0.001 0.000 0.261 202 M C 2.144 178.477 176.300 0.055 0.000 1.070 202 M CA 1.417 56.603 55.300 -0.190 0.000 1.125 202 M CB -0.168 32.208 32.600 -0.373 0.000 1.339 202 M HN 0.062 nan 8.290 nan 0.000 0.409 203 I N 0.591 121.170 120.570 0.015 0.000 2.208 203 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 203 I C 2.695 178.788 176.117 -0.040 0.000 1.097 203 I CA 1.676 62.922 61.300 -0.091 0.000 1.363 203 I CB -1.609 36.158 38.000 -0.388 0.000 1.051 203 I HN 0.257 nan 8.210 nan 0.000 0.413 204 A N 0.074 122.910 122.820 0.026 0.000 1.940 204 A HA -0.273 4.047 4.320 -0.001 0.000 0.219 204 A C 2.365 179.972 177.584 0.039 0.000 1.176 204 A CA 1.914 53.994 52.037 0.072 0.000 0.631 204 A CB -0.689 18.356 19.000 0.076 0.000 0.814 204 A HN 0.564 nan 8.150 nan 0.000 0.446 205 Q N 0.017 119.837 119.800 0.034 0.000 2.016 205 Q HA -0.124 4.215 4.340 -0.001 0.000 0.200 205 Q C 2.021 178.021 176.000 0.001 0.000 0.978 205 Q CA 2.378 58.194 55.803 0.022 0.000 0.833 205 Q CB -0.324 28.458 28.738 0.073 0.000 0.895 205 Q HN 0.680 nan 8.270 nan 0.000 0.427 206 V N -0.996 118.949 119.914 0.051 0.000 2.759 206 V HA -0.123 3.997 4.120 -0.001 0.000 0.256 206 V C 1.882 177.932 176.094 -0.073 0.000 1.080 206 V CA 1.902 64.200 62.300 -0.003 0.000 1.101 206 V CB -1.132 30.733 31.823 0.070 0.000 0.698 206 V HN 0.556 nan 8.190 nan 0.000 0.477 207 T N -3.307 111.195 114.554 -0.086 0.000 3.037 207 T HA 0.425 4.774 4.350 -0.001 0.000 0.251 207 T C 1.577 176.064 174.700 -0.356 0.000 1.079 207 T CA 0.656 62.662 62.100 -0.157 0.000 1.067 207 T CB 0.218 69.079 68.868 -0.011 0.000 0.948 207 T HN 1.706 nan 8.240 nan 0.000 0.496 208 G N 0.939 109.580 108.800 -0.264 0.000 2.248 208 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.263 208 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.263 208 G C -0.451 174.178 174.900 -0.451 0.000 1.082 208 G CA -0.238 44.668 45.100 -0.323 0.000 0.863 208 G HN 0.577 nan 8.290 nan 0.000 0.495 209 Y N -0.625 119.640 120.300 -0.057 0.000 2.509 209 Y HA 0.639 5.189 4.550 -0.001 0.000 0.341 209 Y C 0.630 176.504 175.900 -0.044 0.000 1.038 209 Y CA -1.156 56.915 58.100 -0.048 0.000 1.089 209 Y CB 1.289 39.722 38.460 -0.044 0.000 1.241 209 Y HN 0.321 nan 8.280 nan 0.000 0.468 210 E N 1.168 121.457 120.200 0.148 0.000 2.369 210 E HA 0.338 4.687 4.350 -0.001 0.000 0.255 210 E C -1.095 175.524 176.600 0.031 0.000 1.172 210 E CA -0.507 55.927 56.400 0.057 0.000 0.932 210 E CB 0.661 30.385 29.700 0.040 0.000 1.040 210 E HN 0.565 nan 8.360 nan 0.000 0.454 211 L N 2.526 123.746 121.223 -0.004 0.000 2.319 211 L HA 0.283 4.622 4.340 -0.001 0.000 0.280 211 L C 0.778 177.593 176.870 -0.091 0.000 1.099 211 L CA -0.270 54.549 54.840 -0.034 0.000 0.828 211 L CB 0.861 42.903 42.059 -0.029 0.000 1.150 211 L HN 0.647 nan 8.230 nan 0.000 0.442 212 G N 2.657 111.337 108.800 -0.201 0.000 2.695 212 G HA2 0.213 4.172 3.960 -0.001 0.000 0.213 212 G HA3 0.213 4.172 3.960 -0.001 0.000 0.213 212 G C -0.654 174.189 174.900 -0.094 0.000 1.406 212 G CA -0.428 44.415 45.100 -0.428 0.000 1.049 212 G HN 0.584 nan 8.290 nan 0.000 0.573 213 E N -1.243 119.014 120.200 0.095 0.000 2.343 213 E HA 0.320 4.669 4.350 -0.001 0.000 0.269 213 E C -1.510 175.247 176.600 0.260 0.000 1.047 213 E CA -0.538 55.994 56.400 0.221 0.000 0.874 213 E CB 0.857 30.706 29.700 0.248 0.000 1.033 213 E HN 0.307 nan 8.360 nan 0.000 0.409 214 Y N 4.574 124.948 120.300 0.124 0.000 2.328 214 Y HA 0.437 4.987 4.550 -0.001 0.000 0.337 214 Y C -1.187 174.810 175.900 0.162 0.000 0.966 214 Y CA -0.976 57.203 58.100 0.131 0.000 1.136 214 Y CB 0.553 39.107 38.460 0.157 0.000 1.170 214 Y HN 0.382 nan 8.280 nan 0.000 0.470 215 I N 7.417 127.819 120.570 -0.280 0.000 2.436 215 I HA 0.292 4.461 4.170 -0.001 0.000 0.289 215 I C -1.393 174.481 176.117 -0.406 0.000 1.010 215 I CA -0.668 60.456 61.300 -0.293 0.000 1.098 215 I CB 1.635 39.544 38.000 -0.151 0.000 1.266 215 I HN 0.511 nan 8.210 nan 0.000 0.434 216 F N 6.388 126.073 119.950 -0.442 0.000 2.427 216 F HA 0.483 5.009 4.527 -0.001 0.000 0.348 216 F C -0.295 175.401 175.800 -0.172 0.000 1.125 216 F CA -0.469 57.340 58.000 -0.319 0.000 0.989 216 F CB 0.828 39.696 39.000 -0.221 0.000 1.165 216 F HN 0.398 nan 8.300 nan 0.000 0.442 217 N N 7.332 125.766 118.700 -0.443 0.000 2.400 217 N HA 0.487 5.227 4.740 -0.001 0.000 0.288 217 N C -1.029 174.333 175.510 -0.246 0.000 1.024 217 N CA -0.290 52.609 53.050 -0.250 0.000 0.894 217 N CB 2.327 40.672 38.487 -0.235 0.000 1.173 217 N HN 0.498 nan 8.380 nan 0.000 0.487 218 I N 0.365 120.905 120.570 -0.051 0.000 2.406 218 I HA 0.331 4.500 4.170 -0.001 0.000 0.290 218 I C 1.440 177.559 176.117 0.002 0.000 0.999 218 I CA -0.663 60.646 61.300 0.014 0.000 1.124 218 I CB 2.033 40.109 38.000 0.126 0.000 1.289 218 I HN 0.536 nan 8.210 nan 0.000 0.441 219 G N 3.460 112.264 108.800 0.007 0.000 2.551 219 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.214 219 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.214 219 G C 0.106 175.021 174.900 0.024 0.000 1.250 219 G CA 0.396 45.499 45.100 0.005 0.000 0.825 219 G HN 0.591 nan 8.290 nan 0.000 0.549 220 D N -0.466 119.967 120.400 0.054 0.000 2.428 220 D HA 0.314 4.954 4.640 -0.001 0.000 0.221 220 D C -0.870 175.497 176.300 0.112 0.000 1.123 220 D CA -0.606 53.452 54.000 0.097 0.000 0.869 220 D CB 0.596 41.476 40.800 0.133 0.000 1.032 220 D HN 0.086 nan 8.370 nan 0.000 0.506 221 C N 7.582 126.917 119.300 0.058 0.000 2.200 221 C HA 0.205 4.664 4.460 -0.001 0.000 0.328 221 C C -0.280 174.709 174.990 -0.002 0.000 1.148 221 C CA -1.015 57.993 59.018 -0.016 0.000 1.624 221 C CB -1.354 26.384 27.740 -0.003 0.000 2.167 221 C HN 0.023 nan 8.230 nan 0.000 0.484 222 H N 2.925 121.973 119.070 -0.037 0.000 2.771 222 H HA 0.603 5.159 4.556 -0.001 0.000 0.367 222 H C -1.171 174.091 175.328 -0.109 0.000 1.172 222 H CA -0.841 55.155 56.048 -0.086 0.000 1.186 222 H CB 0.910 30.590 29.762 -0.137 0.000 1.790 222 H HN -0.215 nan 8.280 nan 0.000 0.556 223 V N 0.952 120.892 119.914 0.043 0.000 2.925 223 V HA 0.172 4.291 4.120 -0.001 0.000 0.311 223 V C -0.850 175.254 176.094 0.017 0.000 1.104 223 V CA -1.032 61.287 62.300 0.033 0.000 0.954 223 V CB 1.184 33.039 31.823 0.054 0.000 1.022 223 V HN 0.084 nan 8.190 nan 0.000 0.427 224 Y N 2.265 122.675 120.300 0.183 0.000 2.316 224 Y HA 0.218 4.767 4.550 -0.001 0.000 0.331 224 Y C 1.968 177.955 175.900 0.145 0.000 1.083 224 Y CA -1.421 56.743 58.100 0.106 0.000 1.206 224 Y CB 0.929 39.385 38.460 -0.006 0.000 1.195 224 Y HN -0.028 nan 8.280 nan 0.000 0.497 225 T N -0.247 114.525 114.554 0.364 0.000 2.737 225 T HA -0.290 4.059 4.350 -0.001 0.000 0.269 225 T C 1.960 176.816 174.700 0.261 0.000 1.040 225 T CA 1.751 64.019 62.100 0.279 0.000 1.142 225 T CB -0.172 68.853 68.868 0.260 0.000 0.861 225 T HN 0.694 nan 8.240 nan 0.000 0.456 226 R N 0.401 121.078 120.500 0.295 0.000 2.152 226 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 226 R C 2.234 178.638 176.300 0.174 0.000 1.117 226 R CA 1.601 57.760 56.100 0.098 0.000 0.981 226 R CB -0.425 29.708 30.300 -0.278 0.000 0.870 226 R HN 0.730 nan 8.270 nan 0.000 0.451 227 H N -0.588 118.657 119.070 0.292 0.000 2.502 227 H HA 0.047 4.602 4.556 -0.001 0.000 0.283 227 H C 2.010 177.522 175.328 0.306 0.000 1.015 227 H CA 0.747 57.022 56.048 0.377 0.000 1.298 227 H CB 0.157 30.162 29.762 0.404 0.000 1.411 227 H HN 0.180 nan 8.280 nan 0.000 0.556 228 I N 1.239 122.004 120.570 0.325 0.000 2.185 228 I HA -0.345 3.825 4.170 -0.001 0.000 0.246 228 I C 1.790 178.017 176.117 0.182 0.000 1.088 228 I CA 1.221 62.651 61.300 0.216 0.000 1.347 228 I CB -0.201 37.891 38.000 0.153 0.000 1.041 228 I HN 0.349 nan 8.210 nan 0.000 0.415 229 D N 0.836 121.332 120.400 0.160 0.000 2.092 229 D HA -0.165 4.475 4.640 -0.001 0.000 0.193 229 D C 1.919 178.287 176.300 0.112 0.000 0.994 229 D CA 1.363 55.427 54.000 0.107 0.000 0.828 229 D CB -0.474 40.367 40.800 0.068 0.000 0.963 229 D HN 0.308 nan 8.370 nan 0.000 0.450 230 N N 0.386 119.170 118.700 0.139 0.000 2.142 230 N HA -0.098 4.641 4.740 -0.001 0.000 0.186 230 N C 1.811 177.465 175.510 0.239 0.000 1.023 230 N CA 0.191 53.301 53.050 0.099 0.000 0.852 230 N CB -0.480 37.939 38.487 -0.114 0.000 0.998 230 N HN 0.069 nan 8.380 nan 0.000 0.424 231 L N 1.625 123.082 121.223 0.389 0.000 2.079 231 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 231 L C 1.766 178.743 176.870 0.178 0.000 1.081 231 L CA 1.661 56.689 54.840 0.314 0.000 0.752 231 L CB -0.369 41.824 42.059 0.222 0.000 0.896 231 L HN 0.122 nan 8.230 nan 0.000 0.433 232 K N -1.334 119.149 120.400 0.138 0.000 2.217 232 K HA -0.036 4.283 4.320 -0.001 0.000 0.202 232 K C 1.899 178.544 176.600 0.075 0.000 1.051 232 K CA 0.642 56.982 56.287 0.088 0.000 0.952 232 K CB 0.048 32.591 32.500 0.071 0.000 0.736 232 K HN 0.194 nan 8.250 nan 0.000 0.453 233 I N 1.398 122.016 120.570 0.080 0.000 2.353 233 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 233 I C 2.472 178.626 176.117 0.063 0.000 1.119 233 I CA 1.391 62.723 61.300 0.054 0.000 1.417 233 I CB -0.881 37.138 38.000 0.032 0.000 1.078 233 I HN 0.296 nan 8.210 nan 0.000 0.421 234 Q N 0.594 120.457 119.800 0.105 0.000 2.124 234 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 234 Q C 2.244 178.299 176.000 0.092 0.000 0.977 234 Q CA 1.386 57.261 55.803 0.119 0.000 0.850 234 Q CB 0.024 28.893 28.738 0.217 0.000 0.901 234 Q HN 0.409 nan 8.270 nan 0.000 0.429 235 M N 0.024 119.679 119.600 0.092 0.000 2.632 235 M HA -0.100 4.380 4.480 -0.001 0.000 0.256 235 M C 0.910 177.232 176.300 0.036 0.000 1.080 235 M CA 0.785 56.125 55.300 0.066 0.000 1.084 235 M CB 0.300 32.934 32.600 0.056 0.000 1.439 235 M HN 0.077 nan 8.290 nan 0.000 0.509 236 E N -0.254 119.964 120.200 0.030 0.000 2.460 236 E HA 0.140 4.490 4.350 -0.001 0.000 0.200 236 E C 0.249 176.846 176.600 -0.006 0.000 1.011 236 E CA 0.113 56.520 56.400 0.011 0.000 0.912 236 E CB 0.309 30.017 29.700 0.015 0.000 0.953 236 E HN 0.387 nan 8.360 nan 0.000 0.494 237 R N 2.109 122.606 120.500 -0.005 0.000 2.590 237 R HA -0.004 4.335 4.340 -0.001 0.000 0.274 237 R C -0.249 175.992 176.300 -0.097 0.000 1.061 237 R CA -0.320 55.761 56.100 -0.032 0.000 1.081 237 R CB 0.836 31.133 30.300 -0.006 0.000 0.984 237 R HN -0.445 nan 8.270 nan 0.000 0.448 238 E N 3.824 123.926 120.200 -0.163 0.000 2.442 238 E HA -0.015 4.335 4.350 -0.001 0.000 0.262 238 E C 0.053 176.325 176.600 -0.547 0.000 1.004 238 E CA 0.071 56.281 56.400 -0.317 0.000 0.928 238 E CB -0.024 29.459 29.700 -0.361 0.000 0.937 238 E HN 0.006 nan 8.360 nan 0.000 0.446 239 Q N 1.931 121.451 119.800 -0.467 0.000 2.322 239 Q HA 0.443 4.782 4.340 -0.001 0.000 0.265 239 Q C -0.835 174.918 176.000 -0.411 0.000 0.985 239 Q CA -0.574 54.993 55.803 -0.393 0.000 0.849 239 Q CB 0.974 29.635 28.738 -0.129 0.000 1.274 239 Q HN 0.406 nan 8.270 nan 0.000 0.449 240 F N 1.321 121.312 119.950 0.068 0.000 2.403 240 F HA 0.189 4.715 4.527 -0.001 0.000 0.326 240 F C 0.389 176.231 175.800 0.069 0.000 1.099 240 F CA -1.411 56.626 58.000 0.062 0.000 1.036 240 F CB 0.554 39.591 39.000 0.061 0.000 1.336 240 F HN -0.136 nan 8.300 nan 0.000 0.497 241 E N 0.868 121.238 120.200 0.283 0.000 2.373 241 E HA 0.048 4.397 4.350 -0.001 0.000 0.267 241 E C -0.112 176.586 176.600 0.163 0.000 1.032 241 E CA -0.773 55.728 56.400 0.169 0.000 0.889 241 E CB 0.500 30.273 29.700 0.121 0.000 0.984 241 E HN -0.071 nan 8.360 nan 0.000 0.425 242 A N 4.614 127.503 122.820 0.115 0.000 2.483 242 A HA 0.179 4.499 4.320 -0.001 0.000 0.238 242 A C -1.808 175.800 177.584 0.040 0.000 1.070 242 A CA -0.893 51.190 52.037 0.078 0.000 0.770 242 A CB -0.296 18.729 19.000 0.040 0.000 1.008 242 A HN 0.413 nan 8.150 nan 0.000 0.497 243 P HA 0.284 nan 4.420 nan 0.000 0.277 243 P C -0.759 176.502 177.300 -0.065 0.000 1.271 243 P CA -0.401 62.675 63.100 -0.039 0.000 0.795 243 P CB 0.716 32.351 31.700 -0.109 0.000 1.101 244 E N -0.070 120.096 120.200 -0.056 0.000 2.175 244 E HA 0.369 4.718 4.350 -0.001 0.000 0.278 244 E C -0.740 175.829 176.600 -0.051 0.000 0.969 244 E CA -0.902 55.477 56.400 -0.036 0.000 0.796 244 E CB 1.211 30.912 29.700 0.003 0.000 1.104 244 E HN 0.235 nan 8.360 nan 0.000 0.395 245 L N 4.249 125.446 121.223 -0.044 0.000 2.264 245 L HA 0.376 4.715 4.340 -0.001 0.000 0.289 245 L C -1.391 175.512 176.870 0.056 0.000 1.044 245 L CA -0.404 54.416 54.840 -0.032 0.000 0.807 245 L CB 0.371 42.396 42.059 -0.057 0.000 1.192 245 L HN 0.579 nan 8.230 nan 0.000 0.425 246 W N 7.505 128.765 121.300 -0.067 0.000 2.433 246 W HA 0.710 5.369 4.660 -0.001 0.000 0.315 246 W C -1.253 175.245 176.519 -0.035 0.000 1.087 246 W CA -0.665 56.654 57.345 -0.044 0.000 1.205 246 W CB 0.830 30.268 29.460 -0.037 0.000 1.288 246 W HN 0.413 nan 8.180 nan 0.000 0.504 247 I N 5.916 125.944 120.570 -0.903 0.000 2.545 247 I HA 0.102 4.272 4.170 -0.001 0.000 0.292 247 I C -0.059 175.191 176.117 -1.446 0.000 1.040 247 I CA -1.336 59.360 61.300 -1.007 0.000 1.068 247 I CB 1.732 39.426 38.000 -0.509 0.000 1.251 247 I HN 0.387 nan 8.210 nan 0.000 0.424 248 N N 7.439 125.333 118.700 -1.344 0.000 2.411 248 N HA 0.032 4.771 4.740 -0.001 0.000 0.282 248 N C -1.822 173.413 175.510 -0.458 0.000 1.322 248 N CA -1.266 51.268 53.050 -0.860 0.000 0.943 248 N CB 0.699 38.917 38.487 -0.448 0.000 1.266 248 N HN 0.278 nan 8.380 nan 0.000 0.486 249 P HA -0.099 nan 4.420 nan 0.000 0.221 249 P C 0.312 177.520 177.300 -0.153 0.000 1.145 249 P CA 1.134 64.117 63.100 -0.194 0.000 0.795 249 P CB 0.264 31.900 31.700 -0.106 0.000 0.775 250 E N -0.872 119.239 120.200 -0.148 0.000 2.358 250 E HA 0.006 4.356 4.350 -0.001 0.000 0.195 250 E C 0.161 176.641 176.600 -0.200 0.000 1.010 250 E CA 0.154 56.475 56.400 -0.132 0.000 0.856 250 E CB -0.013 29.636 29.700 -0.085 0.000 0.795 250 E HN 0.083 nan 8.360 nan 0.000 0.504 251 V N 2.641 122.370 119.914 -0.309 0.000 2.470 251 V HA -0.007 4.112 4.120 -0.001 0.000 0.276 251 V C 1.006 176.850 176.094 -0.418 0.000 1.040 251 V CA 0.432 62.436 62.300 -0.494 0.000 1.008 251 V CB 0.968 32.196 31.823 -0.991 0.000 0.990 251 V HN 0.096 nan 8.190 nan 0.000 0.477 252 K N 2.127 122.336 120.400 -0.319 0.000 2.391 252 K HA 0.214 4.534 4.320 -0.001 0.000 0.197 252 K C 0.116 176.609 176.600 -0.179 0.000 1.087 252 K CA 0.033 56.197 56.287 -0.207 0.000 1.012 252 K CB 0.577 32.992 32.500 -0.141 0.000 0.925 252 K HN 0.743 nan 8.250 nan 0.000 0.547 253 D N -0.064 120.200 120.400 -0.226 0.000 2.308 253 D HA 0.102 4.742 4.640 -0.001 0.000 0.242 253 D C 0.695 176.888 176.300 -0.178 0.000 1.059 253 D CA -0.634 53.291 54.000 -0.126 0.000 0.830 253 D CB 0.776 41.545 40.800 -0.052 0.000 1.161 253 D HN -0.151 nan 8.370 nan 0.000 0.494 254 F N 3.710 123.519 119.950 -0.236 0.000 2.115 254 F HA -0.231 4.295 4.527 -0.001 0.000 0.300 254 F C 0.783 176.494 175.800 -0.148 0.000 1.092 254 F CA 1.621 59.512 58.000 -0.182 0.000 1.245 254 F CB -0.252 38.472 39.000 -0.460 0.000 0.995 254 F HN 0.503 nan 8.300 nan 0.000 0.481 255 Y N -0.096 120.249 120.300 0.076 0.000 2.519 255 Y HA 0.024 4.574 4.550 -0.001 0.000 0.311 255 Y C 1.396 177.259 175.900 -0.062 0.000 1.207 255 Y CA 0.281 58.373 58.100 -0.014 0.000 1.289 255 Y CB -0.825 37.689 38.460 0.090 0.000 1.059 255 Y HN 0.090 nan 8.280 nan 0.000 0.507 256 D N -1.395 118.958 120.400 -0.078 0.000 2.433 256 D HA 0.069 4.708 4.640 -0.001 0.000 0.211 256 D C -0.258 175.937 176.300 -0.174 0.000 1.114 256 D CA 0.065 53.989 54.000 -0.126 0.000 0.837 256 D CB 0.063 40.750 40.800 -0.189 0.000 0.984 256 D HN 0.022 nan 8.370 nan 0.000 0.505 257 F N 1.554 121.423 119.950 -0.135 0.000 2.471 257 F HA 0.225 4.751 4.527 -0.001 0.000 0.353 257 F C 1.582 177.383 175.800 0.002 0.000 1.113 257 F CA -0.061 57.868 58.000 -0.120 0.000 1.262 257 F CB 0.829 39.760 39.000 -0.116 0.000 1.146 257 F HN -0.267 nan 8.300 nan 0.000 0.578 258 T N 0.315 115.028 114.554 0.266 0.000 2.864 258 T HA 0.367 4.716 4.350 -0.001 0.000 0.289 258 T C 0.554 175.484 174.700 0.383 0.000 1.082 258 T CA -0.733 61.515 62.100 0.247 0.000 1.009 258 T CB 1.173 70.132 68.868 0.152 0.000 1.234 258 T HN 0.443 nan 8.240 nan 0.000 0.526 259 I N 0.653 121.415 120.570 0.320 0.000 2.567 259 I HA -0.030 4.139 4.170 -0.001 0.000 0.257 259 I C 1.482 177.850 176.117 0.419 0.000 1.184 259 I CA 1.527 63.052 61.300 0.374 0.000 1.451 259 I CB -0.581 37.541 38.000 0.203 0.000 1.089 259 I HN 0.647 nan 8.210 nan 0.000 0.441 260 D N 0.594 121.173 120.400 0.298 0.000 2.224 260 D HA -0.129 4.510 4.640 -0.001 0.000 0.205 260 D C 1.235 177.733 176.300 0.331 0.000 0.965 260 D CA 0.937 55.103 54.000 0.278 0.000 0.852 260 D CB -0.232 40.683 40.800 0.191 0.000 0.947 260 D HN 0.435 nan 8.370 nan 0.000 0.494 261 D N -0.278 120.231 120.400 0.182 0.000 2.378 261 D HA -0.024 4.615 4.640 -0.001 0.000 0.227 261 D C 0.028 176.086 176.300 -0.404 0.000 1.012 261 D CA 0.384 54.307 54.000 -0.129 0.000 0.905 261 D CB -0.026 40.564 40.800 -0.350 0.000 0.895 261 D HN 0.207 nan 8.370 nan 0.000 0.532 262 F N 0.185 120.307 119.950 0.287 0.000 2.532 262 F HA 0.454 4.980 4.527 -0.001 0.000 0.321 262 F C 0.512 176.586 175.800 0.457 0.000 1.089 262 F CA -0.942 57.224 58.000 0.277 0.000 0.926 262 F CB 2.207 41.341 39.000 0.224 0.000 1.168 262 F HN -0.505 nan 8.300 nan 0.000 0.459 263 K N 3.049 123.765 120.400 0.526 0.000 2.587 263 K HA 0.334 4.654 4.320 -0.001 0.000 0.256 263 K C -2.100 174.449 176.600 -0.084 0.000 0.974 263 K CA -0.655 55.805 56.287 0.288 0.000 0.855 263 K CB 2.296 34.991 32.500 0.325 0.000 1.292 263 K HN 0.595 nan 8.250 nan 0.000 0.444 264 L N 5.122 125.949 121.223 -0.659 0.000 2.305 264 L HA 0.475 4.815 4.340 -0.001 0.000 0.281 264 L C -0.370 176.344 176.870 -0.260 0.000 1.085 264 L CA -0.014 54.433 54.840 -0.655 0.000 0.813 264 L CB 0.712 41.944 42.059 -1.378 0.000 1.157 264 L HN 0.504 nan 8.230 nan 0.000 0.436 265 I N 5.200 125.686 120.570 -0.140 0.000 2.382 265 I HA 0.305 4.474 4.170 -0.001 0.000 0.286 265 I C -0.074 176.024 176.117 -0.032 0.000 1.002 265 I CA -0.620 60.648 61.300 -0.053 0.000 1.135 265 I CB 0.946 38.931 38.000 -0.025 0.000 1.288 265 I HN 0.648 nan 8.210 nan 0.000 0.448 266 N N 3.997 122.694 118.700 -0.005 0.000 2.862 266 N HA -0.252 4.488 4.740 -0.001 0.000 0.246 266 N C -0.764 174.779 175.510 0.055 0.000 1.101 266 N CA 0.366 53.416 53.050 -0.000 0.000 0.679 266 N CB -1.230 37.247 38.487 -0.016 0.000 0.986 266 N HN 0.505 nan 8.380 nan 0.000 0.557 267 Y N 1.652 121.901 120.300 -0.085 0.000 2.594 267 Y HA 0.220 4.769 4.550 -0.001 0.000 0.344 267 Y C 0.081 175.912 175.900 -0.116 0.000 1.185 267 Y CA -0.576 57.494 58.100 -0.050 0.000 1.565 267 Y CB -0.202 38.262 38.460 0.007 0.000 1.415 267 Y HN -0.091 nan 8.280 nan 0.000 0.488 268 K N 5.672 126.045 120.400 -0.045 0.000 2.234 268 K HA 0.230 4.550 4.320 -0.001 0.000 0.282 268 K C -0.407 176.036 176.600 -0.262 0.000 1.039 268 K CA -0.264 55.736 56.287 -0.477 0.000 0.928 268 K CB 0.942 32.958 32.500 -0.807 0.000 1.039 268 K HN 0.800 nan 8.250 nan 0.000 0.470 269 H N -1.865 117.097 119.070 -0.180 0.000 2.931 269 H HA 0.445 5.000 4.556 -0.001 0.000 0.331 269 H C 1.105 176.626 175.328 0.322 0.000 1.273 269 H CA -0.768 55.366 56.048 0.145 0.000 1.171 269 H CB 0.355 30.004 29.762 -0.188 0.000 1.898 269 H HN 0.443 nan 8.280 nan 0.000 0.562 270 G N -1.133 107.934 108.800 0.444 0.000 2.453 270 G HA2 0.066 4.025 3.960 -0.001 0.000 0.215 270 G HA3 0.066 4.025 3.960 -0.001 0.000 0.215 270 G C -0.197 174.821 174.900 0.198 0.000 1.201 270 G CA 1.466 46.728 45.100 0.270 0.000 0.784 270 G HN 0.731 nan 8.290 nan 0.000 0.545 271 D N -2.927 117.575 120.400 0.170 0.000 2.980 271 D HA 0.021 4.661 4.640 -0.001 0.000 0.319 271 D C -1.149 175.171 176.300 0.034 0.000 1.322 271 D CA -0.597 53.464 54.000 0.102 0.000 0.723 271 D CB -0.018 40.817 40.800 0.058 0.000 1.288 271 D HN 0.041 nan 8.370 nan 0.000 0.449 272 K N 0.787 121.187 120.400 0.000 0.000 2.249 272 K HA 0.553 4.872 4.320 -0.001 0.000 0.280 272 K C -0.182 176.368 176.600 -0.083 0.000 1.033 272 K CA -0.077 56.185 56.287 -0.043 0.000 0.946 272 K CB 0.908 33.382 32.500 -0.043 0.000 1.005 272 K HN 0.220 nan 8.250 nan 0.000 0.469 273 L N 4.726 125.867 121.223 -0.136 0.000 2.399 273 L HA 0.113 4.452 4.340 -0.001 0.000 0.266 273 L C -1.259 175.326 176.870 -0.476 0.000 1.516 273 L CA -0.482 54.187 54.840 -0.284 0.000 0.715 273 L CB 0.744 42.665 42.059 -0.230 0.000 0.933 273 L HN 0.473 nan 8.230 nan 0.000 0.524 274 L N 0.997 122.021 121.223 -0.333 0.000 2.439 274 L HA 0.443 4.782 4.340 -0.001 0.000 0.269 274 L C -0.757 175.835 176.870 -0.464 0.000 1.179 274 L CA 0.849 55.535 54.840 -0.255 0.000 0.828 274 L CB 0.552 42.548 42.059 -0.104 0.000 1.106 274 L HN 0.019 nan 8.230 nan 0.000 0.467 275 F N 2.062 121.937 119.950 -0.125 0.000 2.480 275 F HA 0.438 4.964 4.527 -0.002 0.000 0.329 275 F C 0.544 176.319 175.800 -0.041 0.000 1.091 275 F CA -0.763 57.105 58.000 -0.220 0.000 0.972 275 F CB 1.021 39.599 39.000 -0.703 0.000 1.150 275 F HN 0.485 nan 8.300 nan 0.000 0.467 276 E N 1.502 121.829 120.200 0.211 0.000 2.404 276 E HA 0.318 4.667 4.350 -0.001 0.000 0.261 276 E C -0.624 176.221 176.600 0.408 0.000 1.074 276 E CA -0.461 56.031 56.400 0.153 0.000 0.917 276 E CB 1.143 30.748 29.700 -0.158 0.000 0.965 276 E HN 0.444 nan 8.360 nan 0.000 0.433 277 V N -1.014 119.080 119.914 0.300 0.000 2.472 277 V HA 0.698 4.818 4.120 -0.001 0.000 0.290 277 V C -0.120 176.143 176.094 0.282 0.000 1.037 277 V CA -0.894 61.583 62.300 0.294 0.000 0.908 277 V CB 1.327 33.237 31.823 0.145 0.000 0.985 277 V HN 0.670 nan 8.190 nan 0.000 0.454 278 A N 4.624 127.494 122.820 0.083 0.000 2.292 278 A HA 0.855 5.175 4.320 -0.001 0.000 0.319 278 A C -0.219 177.292 177.584 -0.122 0.000 1.206 278 A CA -0.526 51.372 52.037 -0.231 0.000 0.835 278 A CB 1.166 19.555 19.000 -1.019 0.000 1.164 278 A HN 1.163 nan 8.150 nan 0.000 0.505 279 V N 0.000 119.846 119.914 -0.113 0.000 2.409 279 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 279 V CA 0.000 62.251 62.300 -0.082 0.000 1.235 279 V CB 0.000 31.779 31.823 -0.073 0.000 1.184 279 V HN 0.000 nan 8.190 nan 0.000 0.556