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 2aai_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADVCMDPEPI VRIVGRNGLc VDVRDGRFHN GNAIQLWPcK SNTDANQLWT DATA SEQUENCE LKRDNTIRSN GKcLTTYGYS PGVYVMIYDc NTAATDATRW QIWDNGTIIN DATA SEQUENCE PRSSLVLAAT SGNSGTTLTV QTNIYAVSQG WLPTNNTQPF VTTIVGLYGL DATA SEQUENCE cLQANSGQVW IEDcSSEKAE QQWALYADGS IRPQQNRDNc LTSDSNIRET DATA SEQUENCE VVKILScGPA SSGQRWMFKN DGTILNLYSG LVLDVRASDP SLKQIILYPL DATA SEQUENCE HGDPNQIWLP LF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 D N -0.664 119.740 120.400 0.008 0.000 10.957 2 D HA -0.139 4.502 4.640 0.001 0.000 0.361 2 D C 0.174 176.480 176.300 0.009 0.000 3.111 2 D CA 1.203 55.208 54.000 0.008 0.000 2.605 2 D CB -0.213 40.593 40.800 0.009 0.000 1.159 2 D HN 1.063 nan 8.370 nan 0.000 0.941 3 V N 0.649 120.569 119.914 0.010 0.000 2.881 3 V HA 0.112 4.232 4.120 0.001 0.000 0.303 3 V C 0.917 177.019 176.094 0.012 0.000 1.070 3 V CA -0.624 61.683 62.300 0.011 0.000 1.074 3 V CB 1.215 33.044 31.823 0.011 0.000 1.012 3 V HN 0.734 nan 8.190 nan 0.000 0.482 4 C N 5.848 125.157 119.300 0.014 0.000 2.667 4 C HA 0.138 4.599 4.460 0.001 0.000 0.392 4 C C 0.934 175.934 174.990 0.017 0.000 1.332 4 C CA -0.785 58.242 59.018 0.015 0.000 1.594 4 C CB -1.502 26.248 27.740 0.017 0.000 2.345 4 C HN 0.729 nan 8.230 nan 0.000 0.594 5 M N 4.932 124.541 119.600 0.016 0.000 3.047 5 M HA 0.024 4.504 4.480 0.001 0.000 0.296 5 M C 0.882 177.193 176.300 0.019 0.000 1.669 5 M CA 0.505 55.814 55.300 0.016 0.000 1.574 5 M CB -0.795 31.814 32.600 0.014 0.000 1.656 5 M HN 0.652 nan 8.290 nan 0.000 0.481 6 D N 4.199 124.613 120.400 0.022 0.000 2.339 6 D HA 0.383 5.023 4.640 0.001 0.000 0.245 6 D C -2.207 174.110 176.300 0.027 0.000 1.115 6 D CA -1.033 52.983 54.000 0.026 0.000 0.917 6 D CB 1.176 41.995 40.800 0.031 0.000 1.192 6 D HN 0.272 nan 8.370 nan 0.000 0.428 7 P HA 0.394 nan 4.420 nan 0.000 0.338 7 P C -1.195 176.125 177.300 0.034 0.000 1.273 7 P CA -0.589 62.528 63.100 0.028 0.000 0.778 7 P CB 1.029 32.744 31.700 0.025 0.000 1.452 8 E N 0.351 120.571 120.200 0.033 0.000 3.117 8 E HA 0.275 4.626 4.350 0.001 0.000 0.262 8 E C -2.348 174.275 176.600 0.039 0.000 1.202 8 E CA -1.570 54.853 56.400 0.040 0.000 0.853 8 E CB 0.738 30.460 29.700 0.037 0.000 1.426 8 E HN 0.355 nan 8.360 nan 0.000 0.387 9 P HA 0.225 nan 4.420 nan 0.000 0.275 9 P C -0.247 177.085 177.300 0.054 0.000 1.227 9 P CA -0.360 62.766 63.100 0.042 0.000 0.781 9 P CB 1.150 32.874 31.700 0.040 0.000 0.906 10 I N 3.067 123.663 120.570 0.044 0.000 2.291 10 I HA 0.226 4.396 4.170 0.001 0.000 0.292 10 I C 0.566 176.719 176.117 0.060 0.000 1.064 10 I CA -0.110 61.218 61.300 0.047 0.000 1.269 10 I CB 1.040 39.051 38.000 0.018 0.000 1.418 10 I HN 0.099 nan 8.210 nan 0.000 0.485 11 V N 6.976 126.947 119.914 0.096 0.000 3.130 11 V HA 0.549 4.669 4.120 0.001 0.000 0.310 11 V C -0.183 176.009 176.094 0.163 0.000 1.158 11 V CA -0.829 61.532 62.300 0.102 0.000 1.029 11 V CB 2.541 34.417 31.823 0.089 0.000 1.057 11 V HN 0.672 nan 8.190 nan 0.000 0.436 12 R N 2.142 122.735 120.500 0.155 0.000 2.560 12 R HA 0.620 4.960 4.340 0.001 0.000 0.270 12 R C -0.947 175.475 176.300 0.203 0.000 1.074 12 R CA -0.376 55.853 56.100 0.216 0.000 1.140 12 R CB 0.986 31.379 30.300 0.156 0.000 1.073 12 R HN 0.633 nan 8.270 nan 0.000 0.527 13 I N 2.566 123.258 120.570 0.203 0.000 2.418 13 I HA 0.269 4.440 4.170 0.001 0.000 0.287 13 I C -0.670 175.558 176.117 0.185 0.000 1.008 13 I CA -0.838 60.521 61.300 0.099 0.000 1.104 13 I CB 1.944 39.853 38.000 -0.152 0.000 1.264 13 I HN 0.226 nan 8.210 nan 0.000 0.438 14 V N 5.079 125.115 119.914 0.203 0.000 2.630 14 V HA 0.909 5.029 4.120 0.001 0.000 0.305 14 V C 0.515 176.740 176.094 0.219 0.000 1.046 14 V CA -0.140 62.276 62.300 0.194 0.000 0.934 14 V CB 1.600 33.492 31.823 0.115 0.000 1.003 14 V HN 0.999 nan 8.190 nan 0.000 0.451 15 G N 2.422 111.289 108.800 0.112 0.000 2.726 15 G HA2 0.363 4.323 3.960 0.001 0.000 0.198 15 G HA3 0.363 4.323 3.960 0.001 0.000 0.198 15 G C -0.593 174.178 174.900 -0.215 0.000 1.195 15 G CA -0.933 44.035 45.100 -0.220 0.000 0.951 15 G HN 0.661 nan 8.290 nan 0.000 0.532 16 R N 0.713 120.990 120.500 -0.372 0.000 2.523 16 R HA 0.022 4.362 4.340 0.001 0.000 0.281 16 R C 0.374 176.641 176.300 -0.055 0.000 0.969 16 R CA 1.048 57.028 56.100 -0.200 0.000 1.093 16 R CB -0.165 30.007 30.300 -0.213 0.000 0.917 16 R HN 0.503 nan 8.270 nan 0.000 0.408 17 N N 2.549 121.226 118.700 -0.039 0.000 2.650 17 N HA -0.241 4.499 4.740 0.001 0.000 0.249 17 N C 0.690 176.314 175.510 0.191 0.000 1.155 17 N CA 1.773 54.831 53.050 0.013 0.000 0.747 17 N CB -1.200 37.272 38.487 -0.025 0.000 1.132 17 N HN 0.979 nan 8.380 nan 0.000 0.564 18 G N -1.881 107.045 108.800 0.210 0.000 2.176 18 G HA2 -0.287 3.674 3.960 0.001 0.000 0.232 18 G HA3 -0.287 3.674 3.960 0.001 0.000 0.232 18 G C -0.032 174.923 174.900 0.092 0.000 0.986 18 G CA 0.264 45.464 45.100 0.166 0.000 0.643 18 G HN 0.376 nan 8.290 nan 0.000 0.522 19 L N 0.776 122.051 121.223 0.086 0.000 2.395 19 L HA 0.534 4.875 4.340 0.001 0.000 0.269 19 L C 1.015 177.983 176.870 0.162 0.000 1.133 19 L CA -0.989 53.908 54.840 0.095 0.000 0.812 19 L CB 1.119 43.223 42.059 0.075 0.000 1.125 19 L HN 0.200 nan 8.230 nan 0.000 0.452 20 c N 1.847 120.562 118.600 0.191 0.000 2.398 20 c HA 0.363 4.933 4.570 0.001 0.000 0.364 20 c C 0.613 174.870 174.090 0.279 0.000 1.219 20 c CA -0.854 55.616 56.329 0.236 0.000 2.312 20 c CB 1.229 43.874 42.510 0.225 0.000 2.428 20 c HN 0.459 nan 8.230 nan 0.000 0.564 21 V N 3.617 123.681 119.914 0.251 0.000 2.521 21 V HA 0.199 4.319 4.120 0.001 0.000 0.286 21 V C 0.188 176.517 176.094 0.393 0.000 1.034 21 V CA 0.930 63.322 62.300 0.154 0.000 1.045 21 V CB 0.698 32.371 31.823 -0.250 0.000 0.974 21 V HN 0.880 nan 8.190 nan 0.000 0.480 22 D N 3.946 124.542 120.400 0.327 0.000 2.738 22 D HA 0.344 4.985 4.640 0.001 0.000 0.237 22 D C -1.125 175.264 176.300 0.147 0.000 1.123 22 D CA -0.390 53.767 54.000 0.263 0.000 0.856 22 D CB 2.626 43.554 40.800 0.213 0.000 1.552 22 D HN 0.248 nan 8.370 nan 0.000 0.480 23 V N 3.995 123.900 119.914 -0.015 0.000 2.368 23 V HA 0.265 4.385 4.120 0.001 0.000 0.266 23 V C 0.835 176.752 176.094 -0.295 0.000 1.045 23 V CA -0.710 61.475 62.300 -0.191 0.000 0.899 23 V CB 0.728 32.263 31.823 -0.482 0.000 1.006 23 V HN 0.524 nan 8.190 nan 0.000 0.470 24 R N 4.604 124.960 120.500 -0.240 0.000 2.538 24 R HA -0.102 4.238 4.340 0.001 0.000 0.273 24 R C 0.769 176.896 176.300 -0.289 0.000 0.967 24 R CA 0.925 56.869 56.100 -0.261 0.000 1.101 24 R CB -0.295 29.900 30.300 -0.175 0.000 0.908 24 R HN 0.847 nan 8.270 nan 0.000 0.411 25 D N 2.755 122.971 120.400 -0.308 0.000 3.027 25 D HA -0.244 4.396 4.640 0.001 0.000 0.224 25 D C 0.705 176.884 176.300 -0.202 0.000 1.193 25 D CA 2.015 55.871 54.000 -0.239 0.000 0.858 25 D CB -1.130 39.577 40.800 -0.155 0.000 1.104 25 D HN 0.998 nan 8.370 nan 0.000 0.406 26 G N -0.211 108.435 108.800 -0.255 0.000 2.147 26 G HA2 -0.357 3.604 3.960 0.001 0.000 0.244 26 G HA3 -0.357 3.604 3.960 0.001 0.000 0.244 26 G C 0.124 174.878 174.900 -0.243 0.000 1.005 26 G CA 0.455 45.438 45.100 -0.194 0.000 0.713 26 G HN 0.501 nan 8.290 nan 0.000 0.515 27 R N -1.349 118.891 120.500 -0.434 0.000 2.599 27 R HA 0.603 4.944 4.340 0.001 0.000 0.295 27 R C -0.078 175.804 176.300 -0.696 0.000 0.963 27 R CA -0.972 54.921 56.100 -0.345 0.000 0.883 27 R CB 0.779 31.029 30.300 -0.083 0.000 1.171 27 R HN 0.049 nan 8.270 nan 0.000 0.450 28 F N 1.147 121.018 119.950 -0.133 0.000 2.641 28 F HA 0.106 4.633 4.527 0.001 0.000 0.302 28 F C 0.668 176.382 175.800 -0.142 0.000 1.098 28 F CA -0.603 57.309 58.000 -0.146 0.000 1.318 28 F CB -0.267 38.674 39.000 -0.098 0.000 1.035 28 F HN 0.562 nan 8.300 nan 0.000 0.551 29 H N -1.840 117.242 119.070 0.019 0.000 2.848 29 H HA 0.164 4.721 4.556 0.001 0.000 0.341 29 H C 0.184 175.488 175.328 -0.039 0.000 1.060 29 H CA -1.214 54.829 56.048 -0.007 0.000 1.444 29 H CB -0.002 29.751 29.762 -0.014 0.000 1.446 29 H HN -0.115 nan 8.280 nan 0.000 0.583 30 N N 2.431 121.112 118.700 -0.031 0.000 2.301 30 N HA 0.108 4.848 4.740 0.001 0.000 0.267 30 N C 1.419 176.993 175.510 0.108 0.000 1.304 30 N CA 1.605 54.510 53.050 -0.241 0.000 0.851 30 N CB 0.414 38.544 38.487 -0.594 0.000 1.070 30 N HN 1.027 nan 8.380 nan 0.000 0.483 31 G N 1.370 110.337 108.800 0.278 0.000 2.213 31 G HA2 -0.281 3.679 3.960 0.001 0.000 0.226 31 G HA3 -0.281 3.679 3.960 0.001 0.000 0.226 31 G C 0.365 175.406 174.900 0.236 0.000 0.992 31 G CA -0.097 45.232 45.100 0.383 0.000 0.632 31 G HN 0.682 nan 8.290 nan 0.000 0.511 32 N N 1.513 120.175 118.700 -0.064 0.000 2.454 32 N HA 0.518 5.258 4.740 0.001 0.000 0.254 32 N C 0.622 176.133 175.510 0.001 0.000 1.228 32 N CA 0.871 53.801 53.050 -0.200 0.000 0.900 32 N CB 0.818 38.933 38.487 -0.620 0.000 1.089 32 N HN 0.959 nan 8.380 nan 0.000 0.449 33 A N 3.687 126.547 122.820 0.066 0.000 2.450 33 A HA 0.305 4.626 4.320 0.001 0.000 0.255 33 A C 0.125 177.730 177.584 0.034 0.000 1.096 33 A CA -0.423 51.700 52.037 0.143 0.000 0.778 33 A CB -0.115 18.963 19.000 0.131 0.000 1.031 33 A HN 0.610 nan 8.150 nan 0.000 0.494 34 I N 2.224 122.821 120.570 0.045 0.000 2.428 34 I HA 0.289 4.460 4.170 0.001 0.000 0.289 34 I C 0.606 176.750 176.117 0.045 0.000 1.019 34 I CA 0.271 61.594 61.300 0.039 0.000 1.351 34 I CB 0.664 38.653 38.000 -0.018 0.000 1.412 34 I HN 0.953 nan 8.210 nan 0.000 0.513 35 Q N 4.395 124.236 119.800 0.067 0.000 2.605 35 Q HA 0.673 5.013 4.340 0.001 0.000 0.296 35 Q C -1.664 174.444 176.000 0.179 0.000 1.056 35 Q CA -1.050 54.819 55.803 0.109 0.000 0.778 35 Q CB 1.885 30.681 28.738 0.097 0.000 1.497 35 Q HN 0.264 nan 8.270 nan 0.000 0.443 36 L N 1.555 122.917 121.223 0.232 0.000 2.292 36 L HA 0.553 4.893 4.340 0.001 0.000 0.284 36 L C -1.308 175.799 176.870 0.396 0.000 1.065 36 L CA 0.165 55.170 54.840 0.274 0.000 0.806 36 L CB 0.884 43.069 42.059 0.209 0.000 1.175 36 L HN 0.703 nan 8.230 nan 0.000 0.431 37 W N 6.221 127.574 121.300 0.088 0.000 3.296 37 W HA 0.293 4.953 4.660 0.000 0.000 0.314 37 W C -2.591 173.971 176.519 0.071 0.000 1.238 37 W CA -1.895 55.491 57.345 0.068 0.000 1.193 37 W CB 2.247 31.745 29.460 0.062 0.000 1.383 37 W HN 0.289 nan 8.180 nan 0.000 0.545 38 P HA -0.167 nan 4.420 nan 0.000 0.264 38 P C -0.137 177.179 177.300 0.026 0.000 1.156 38 P CA 1.030 63.993 63.100 -0.227 0.000 0.756 38 P CB 0.271 31.723 31.700 -0.414 0.000 0.764 39 c N 4.995 123.625 118.600 0.051 0.000 2.601 39 c HA 0.196 4.767 4.570 0.001 0.000 0.409 39 c C 0.985 175.129 174.090 0.090 0.000 1.293 39 c CA -0.138 56.252 56.329 0.101 0.000 2.101 39 c CB -0.475 42.082 42.510 0.077 0.000 2.639 39 c HN 0.483 nan 8.230 nan 0.000 0.592 40 K N 1.720 122.189 120.400 0.114 0.000 2.138 40 K HA 0.401 4.722 4.320 0.001 0.000 0.263 40 K C -0.493 176.147 176.600 0.067 0.000 0.965 40 K CA -0.054 56.291 56.287 0.097 0.000 0.868 40 K CB 1.441 34.011 32.500 0.117 0.000 1.083 40 K HN 0.603 nan 8.250 nan 0.000 0.443 41 S N 3.130 118.861 115.700 0.052 0.000 2.420 41 S HA 0.307 4.778 4.470 0.001 0.000 0.313 41 S C -0.432 174.190 174.600 0.036 0.000 1.079 41 S CA -0.662 57.561 58.200 0.038 0.000 1.104 41 S CB -0.036 63.180 63.200 0.028 0.000 0.969 41 S HN 0.928 nan 8.310 nan 0.000 0.471 42 N N 0.921 119.640 118.700 0.032 0.000 3.150 42 N HA -0.058 4.683 4.740 0.001 0.000 0.297 42 N C -1.239 174.283 175.510 0.020 0.000 1.232 42 N CA -0.631 52.434 53.050 0.024 0.000 0.752 42 N CB -0.200 38.302 38.487 0.025 0.000 1.731 42 N HN 0.144 nan 8.380 nan 0.000 0.314 43 T N -0.290 114.270 114.554 0.011 0.000 3.516 43 T HA 0.338 4.688 4.350 0.001 0.000 0.245 43 T C -1.660 173.034 174.700 -0.009 0.000 1.077 43 T CA -0.338 61.762 62.100 -0.001 0.000 1.222 43 T CB -0.597 68.268 68.868 -0.005 0.000 1.045 43 T HN 0.381 nan 8.240 nan 0.000 0.585 44 D N 1.830 122.230 120.400 0.000 0.000 2.325 44 D HA 0.357 4.998 4.640 0.001 0.000 0.251 44 D C 1.355 177.641 176.300 -0.024 0.000 1.196 44 D CA -0.281 53.718 54.000 -0.003 0.000 0.866 44 D CB 1.515 42.324 40.800 0.015 0.000 1.101 44 D HN 0.309 nan 8.370 nan 0.000 0.476 45 A N 4.141 126.933 122.820 -0.047 0.000 2.054 45 A HA -0.294 4.027 4.320 0.001 0.000 0.223 45 A C 1.812 179.338 177.584 -0.096 0.000 1.169 45 A CA 1.638 53.612 52.037 -0.104 0.000 0.655 45 A CB -0.521 18.371 19.000 -0.180 0.000 0.812 45 A HN 0.649 nan 8.150 nan 0.000 0.462 46 N N -0.693 118.025 118.700 0.029 0.000 2.550 46 N HA -0.118 4.622 4.740 0.001 0.000 0.186 46 N C 1.170 176.584 175.510 -0.161 0.000 1.110 46 N CA 1.426 54.471 53.050 -0.008 0.000 0.912 46 N CB -0.337 38.129 38.487 -0.034 0.000 0.968 46 N HN 0.692 nan 8.380 nan 0.000 0.448 47 Q N -0.849 118.880 119.800 -0.119 0.000 2.189 47 Q HA 0.284 4.624 4.340 0.001 0.000 0.223 47 Q C -0.955 175.004 176.000 -0.068 0.000 0.828 47 Q CA -0.374 55.426 55.803 -0.004 0.000 0.967 47 Q CB 0.604 29.404 28.738 0.103 0.000 1.139 47 Q HN 0.120 nan 8.270 nan 0.000 0.497 48 L N 0.392 121.450 121.223 -0.276 0.000 2.307 48 L HA 0.437 4.777 4.340 0.001 0.000 0.284 48 L C -1.293 175.348 176.870 -0.382 0.000 1.023 48 L CA -0.139 54.597 54.840 -0.172 0.000 0.810 48 L CB 0.834 42.835 42.059 -0.098 0.000 1.231 48 L HN 0.068 nan 8.230 nan 0.000 0.423 49 W N 1.822 123.127 121.300 0.009 0.000 2.839 49 W HA 0.541 5.201 4.660 0.001 0.000 0.334 49 W C -0.208 176.310 176.519 -0.001 0.000 1.064 49 W CA -0.557 56.787 57.345 -0.002 0.000 1.236 49 W CB 1.893 31.335 29.460 -0.029 0.000 1.405 49 W HN 0.309 nan 8.180 nan 0.000 0.478 50 T N 4.554 119.222 114.554 0.190 0.000 2.733 50 T HA 0.336 4.686 4.350 0.001 0.000 0.294 50 T C -0.511 174.268 174.700 0.131 0.000 0.956 50 T CA -0.540 61.632 62.100 0.119 0.000 0.987 50 T CB 0.284 69.193 68.868 0.067 0.000 0.920 50 T HN -0.036 nan 8.240 nan 0.000 0.470 51 L N 4.998 126.282 121.223 0.103 0.000 2.268 51 L HA 0.339 4.679 4.340 0.001 0.000 0.289 51 L C 0.748 177.663 176.870 0.076 0.000 1.064 51 L CA -0.081 54.812 54.840 0.089 0.000 0.824 51 L CB 0.036 42.139 42.059 0.072 0.000 1.202 51 L HN 0.389 nan 8.230 nan 0.000 0.433 52 K N 3.122 123.570 120.400 0.080 0.000 2.185 52 K HA 0.257 4.578 4.320 0.001 0.000 0.271 52 K C 1.085 177.720 176.600 0.058 0.000 1.013 52 K CA -0.585 55.741 56.287 0.065 0.000 0.943 52 K CB 1.297 33.838 32.500 0.068 0.000 0.998 52 K HN 0.404 nan 8.250 nan 0.000 0.468 53 R N 0.988 121.516 120.500 0.046 0.000 2.211 53 R HA -0.186 4.155 4.340 0.001 0.000 0.240 53 R C 0.973 177.299 176.300 0.042 0.000 1.144 53 R CA 1.957 58.082 56.100 0.041 0.000 0.992 53 R CB -0.102 30.218 30.300 0.032 0.000 0.869 53 R HN 0.639 nan 8.270 nan 0.000 0.462 54 D N -1.283 119.143 120.400 0.043 0.000 2.328 54 D HA -0.027 4.613 4.640 0.001 0.000 0.221 54 D C -0.440 175.887 176.300 0.044 0.000 1.072 54 D CA -0.119 53.904 54.000 0.038 0.000 0.850 54 D CB -0.409 40.411 40.800 0.033 0.000 0.922 54 D HN 0.196 nan 8.370 nan 0.000 0.516 55 N N -0.846 117.891 118.700 0.061 0.000 2.869 55 N HA -0.139 4.602 4.740 0.001 0.000 0.249 55 N C -0.901 174.675 175.510 0.110 0.000 1.104 55 N CA 0.859 53.956 53.050 0.078 0.000 0.760 55 N CB -1.441 37.081 38.487 0.058 0.000 1.108 55 N HN 0.537 nan 8.380 nan 0.000 0.555 56 T N -1.670 112.956 114.554 0.119 0.000 2.918 56 T HA 0.752 5.102 4.350 0.001 0.000 0.286 56 T C 0.008 174.818 174.700 0.183 0.000 1.026 56 T CA -0.736 61.467 62.100 0.172 0.000 1.031 56 T CB 2.202 71.152 68.868 0.136 0.000 1.046 56 T HN 0.144 nan 8.240 nan 0.000 0.479 57 I N 2.100 122.804 120.570 0.223 0.000 2.362 57 I HA 0.420 4.590 4.170 0.001 0.000 0.289 57 I C 0.192 176.513 176.117 0.340 0.000 0.994 57 I CA -0.905 60.512 61.300 0.195 0.000 1.158 57 I CB 1.378 39.369 38.000 -0.015 0.000 1.315 57 I HN 0.486 nan 8.210 nan 0.000 0.451 58 R N 4.179 124.879 120.500 0.334 0.000 2.388 58 R HA 0.362 4.702 4.340 0.001 0.000 0.314 58 R C -0.640 175.724 176.300 0.105 0.000 0.959 58 R CA -0.493 55.758 56.100 0.252 0.000 0.851 58 R CB 1.989 32.362 30.300 0.122 0.000 1.168 58 R HN 0.503 nan 8.270 nan 0.000 0.472 59 S N 2.439 118.081 115.700 -0.096 0.000 2.452 59 S HA 0.049 4.520 4.470 0.001 0.000 0.284 59 S C 0.758 175.210 174.600 -0.246 0.000 1.171 59 S CA -0.346 57.580 58.200 -0.457 0.000 1.064 59 S CB 0.213 62.780 63.200 -1.055 0.000 0.967 59 S HN 0.893 nan 8.310 nan 0.000 0.484 60 N N 3.249 121.746 118.700 -0.338 0.000 2.716 60 N HA -0.264 4.477 4.740 0.001 0.000 0.250 60 N C 0.809 176.120 175.510 -0.331 0.000 1.033 60 N CA 0.819 53.603 53.050 -0.443 0.000 0.727 60 N CB -1.228 36.703 38.487 -0.927 0.000 0.950 60 N HN 1.231 nan 8.380 nan 0.000 0.541 61 G N -1.152 107.550 108.800 -0.162 0.000 2.232 61 G HA2 -0.262 3.699 3.960 0.001 0.000 0.226 61 G HA3 -0.262 3.699 3.960 0.001 0.000 0.226 61 G C -0.258 174.628 174.900 -0.022 0.000 0.996 61 G CA 0.632 45.678 45.100 -0.091 0.000 0.626 61 G HN 0.458 nan 8.290 nan 0.000 0.509 62 K N 0.042 120.447 120.400 0.008 0.000 2.203 62 K HA 0.646 4.966 4.320 0.001 0.000 0.251 62 K C -0.162 176.545 176.600 0.177 0.000 0.944 62 K CA -0.543 55.808 56.287 0.106 0.000 0.829 62 K CB 2.108 34.706 32.500 0.164 0.000 1.125 62 K HN 0.158 nan 8.250 nan 0.000 0.430 63 c N 1.833 120.559 118.600 0.210 0.000 2.466 63 c HA 0.282 4.852 4.570 0.001 0.000 0.379 63 c C 0.671 174.950 174.090 0.315 0.000 1.251 63 c CA -0.834 55.649 56.329 0.258 0.000 2.263 63 c CB -0.336 42.305 42.510 0.217 0.000 2.511 63 c HN 0.721 nan 8.230 nan 0.000 0.573 64 L N 3.313 124.736 121.223 0.334 0.000 2.361 64 L HA 0.360 4.700 4.340 0.001 0.000 0.278 64 L C 0.100 177.216 176.870 0.409 0.000 1.113 64 L CA 1.124 56.106 54.840 0.237 0.000 0.849 64 L CB 0.490 42.475 42.059 -0.123 0.000 1.155 64 L HN 0.804 nan 8.230 nan 0.000 0.452 65 T N 2.922 117.648 114.554 0.287 0.000 2.848 65 T HA 0.250 4.600 4.350 0.001 0.000 0.285 65 T C -0.315 174.465 174.700 0.134 0.000 0.995 65 T CA -0.415 61.794 62.100 0.181 0.000 0.970 65 T CB 1.526 70.414 68.868 0.033 0.000 0.976 65 T HN 0.637 nan 8.240 nan 0.000 0.441 66 T N 1.888 116.486 114.554 0.073 0.000 2.897 66 T HA 0.220 4.570 4.350 0.001 0.000 0.294 66 T C 0.915 175.510 174.700 -0.175 0.000 1.004 66 T CA -0.322 61.776 62.100 -0.004 0.000 1.106 66 T CB 0.250 69.111 68.868 -0.011 0.000 0.949 66 T HN 0.567 nan 8.240 nan 0.000 0.520 67 Y N 4.470 124.579 120.300 -0.319 0.000 2.070 67 Y HA 0.192 4.742 4.550 0.001 0.000 0.280 67 Y C 1.279 176.980 175.900 -0.332 0.000 1.148 67 Y CA 1.972 59.890 58.100 -0.304 0.000 1.125 67 Y CB -0.560 37.791 38.460 -0.181 0.000 0.975 67 Y HN 0.796 nan 8.280 nan 0.000 0.492 68 G N -3.355 105.214 108.800 -0.384 0.000 2.788 68 G HA2 0.349 4.310 3.960 0.001 0.000 0.293 68 G HA3 0.349 4.310 3.960 0.001 0.000 0.293 68 G C -1.883 172.621 174.900 -0.661 0.000 1.392 68 G CA -0.759 43.935 45.100 -0.676 0.000 0.810 68 G HN -0.015 nan 8.290 nan 0.000 0.508 69 Y N 0.926 121.173 120.300 -0.087 0.000 2.880 69 Y HA 0.601 5.151 4.550 0.001 0.000 0.386 69 Y C 0.783 176.663 175.900 -0.033 0.000 1.172 69 Y CA -0.970 57.088 58.100 -0.070 0.000 1.770 69 Y CB 0.070 38.478 38.460 -0.086 0.000 1.809 69 Y HN 0.162 nan 8.280 nan 0.000 0.472 70 S N 1.153 116.875 115.700 0.038 0.000 2.538 70 S HA 0.435 4.905 4.470 0.001 0.000 0.288 70 S C -2.768 171.863 174.600 0.051 0.000 1.108 70 S CA -1.662 56.565 58.200 0.046 0.000 0.971 70 S CB 1.730 64.948 63.200 0.030 0.000 1.041 70 S HN 0.030 nan 8.310 nan 0.000 0.483 71 P HA 0.107 nan 4.420 nan 0.000 0.255 71 P C 0.930 178.261 177.300 0.052 0.000 1.151 71 P CA 1.337 64.465 63.100 0.046 0.000 0.767 71 P CB -0.132 31.590 31.700 0.036 0.000 0.736 72 G N 1.346 110.182 108.800 0.060 0.000 2.278 72 G HA2 -0.192 3.768 3.960 0.001 0.000 0.210 72 G HA3 -0.192 3.768 3.960 0.001 0.000 0.210 72 G C 0.117 175.075 174.900 0.097 0.000 1.000 72 G CA -0.053 45.087 45.100 0.067 0.000 0.635 72 G HN 0.687 nan 8.290 nan 0.000 0.495 73 V N 0.553 120.537 119.914 0.118 0.000 2.881 73 V HA 0.710 4.830 4.120 0.001 0.000 0.303 73 V C 0.756 176.964 176.094 0.191 0.000 1.070 73 V CA -0.848 61.568 62.300 0.193 0.000 1.074 73 V CB 0.471 32.423 31.823 0.215 0.000 1.012 73 V HN 1.208 nan 8.190 nan 0.000 0.482 74 Y N 3.043 123.353 120.300 0.017 0.000 2.295 74 Y HA 0.755 5.305 4.550 0.001 0.000 0.331 74 Y C -0.183 175.741 175.900 0.040 0.000 1.311 74 Y CA -1.720 56.377 58.100 -0.005 0.000 1.430 74 Y CB 0.492 38.907 38.460 -0.075 0.000 1.339 74 Y HN 0.495 nan 8.280 nan 0.000 0.552 75 V N 4.534 124.290 119.914 -0.263 0.000 2.628 75 V HA 0.553 4.673 4.120 0.001 0.000 0.306 75 V C -0.003 175.890 176.094 -0.334 0.000 1.045 75 V CA -0.780 61.365 62.300 -0.258 0.000 0.905 75 V CB 1.371 33.097 31.823 -0.163 0.000 0.997 75 V HN 0.964 nan 8.190 nan 0.000 0.436 76 M N 3.547 122.988 119.600 -0.266 0.000 2.664 76 M HA 0.732 5.212 4.480 0.001 0.000 0.279 76 M C -1.407 174.924 176.300 0.052 0.000 1.275 76 M CA -0.802 54.416 55.300 -0.137 0.000 0.829 76 M CB 2.143 34.592 32.600 -0.251 0.000 1.727 76 M HN 0.398 nan 8.290 nan 0.000 0.459 77 I N 1.028 121.658 120.570 0.101 0.000 2.577 77 I HA 0.619 4.789 4.170 0.001 0.000 0.300 77 I C -1.694 174.587 176.117 0.274 0.000 0.990 77 I CA 0.025 61.426 61.300 0.168 0.000 1.283 77 I CB 1.222 39.252 38.000 0.051 0.000 1.411 77 I HN 0.646 nan 8.210 nan 0.000 0.515 78 Y N 4.546 124.902 120.300 0.093 0.000 2.521 78 Y HA 0.194 4.744 4.550 0.001 0.000 0.328 78 Y C -0.817 175.136 175.900 0.088 0.000 1.151 78 Y CA -1.134 57.015 58.100 0.082 0.000 1.054 78 Y CB 1.079 39.580 38.460 0.068 0.000 1.338 78 Y HN 0.592 nan 8.280 nan 0.000 0.453 79 D N 2.794 123.174 120.400 -0.034 0.000 2.450 79 D HA -0.003 4.637 4.640 0.001 0.000 0.247 79 D C 0.743 177.124 176.300 0.134 0.000 1.162 79 D CA 0.368 54.385 54.000 0.029 0.000 0.879 79 D CB 1.193 41.957 40.800 -0.060 0.000 1.163 79 D HN 0.774 nan 8.370 nan 0.000 0.472 80 c N 3.687 122.358 118.600 0.119 0.000 2.419 80 c HA -0.115 4.455 4.570 0.001 0.000 0.283 80 c C 2.074 176.223 174.090 0.099 0.000 1.373 80 c CA 0.242 56.644 56.329 0.122 0.000 1.781 80 c CB -1.403 41.163 42.510 0.092 0.000 1.886 80 c HN 0.679 nan 8.230 nan 0.000 0.520 81 N N 0.621 119.369 118.700 0.080 0.000 2.251 81 N HA -0.067 4.674 4.740 0.001 0.000 0.181 81 N C 1.654 177.211 175.510 0.077 0.000 1.019 81 N CA 1.480 54.567 53.050 0.062 0.000 0.862 81 N CB -0.477 38.034 38.487 0.040 0.000 0.992 81 N HN 0.392 nan 8.380 nan 0.000 0.429 82 T N 0.058 114.675 114.554 0.105 0.000 2.904 82 T HA 0.136 4.486 4.350 0.001 0.000 0.267 82 T C 0.870 175.693 174.700 0.204 0.000 1.059 82 T CA 0.588 62.771 62.100 0.138 0.000 1.137 82 T CB -0.206 68.737 68.868 0.126 0.000 0.879 82 T HN 0.282 nan 8.240 nan 0.000 0.467 83 A N 1.420 124.390 122.820 0.250 0.000 2.401 83 A HA 0.683 5.003 4.320 0.001 0.000 0.259 83 A C 0.683 178.293 177.584 0.043 0.000 1.103 83 A CA -0.583 51.549 52.037 0.158 0.000 0.789 83 A CB -0.055 19.071 19.000 0.210 0.000 1.035 83 A HN 0.455 nan 8.150 nan 0.000 0.491 84 A N 3.291 126.096 122.820 -0.025 0.000 2.515 84 A HA 0.265 4.585 4.320 0.001 0.000 0.276 84 A C 1.618 179.192 177.584 -0.016 0.000 1.104 84 A CA 0.924 52.948 52.037 -0.022 0.000 0.822 84 A CB -0.964 18.010 19.000 -0.043 0.000 1.016 84 A HN 1.484 nan 8.150 nan 0.000 0.530 85 T N 1.990 116.539 114.554 -0.007 0.000 2.522 85 T HA -0.308 4.042 4.350 0.001 0.000 0.253 85 T C 1.006 175.677 174.700 -0.049 0.000 1.218 85 T CA 2.563 64.652 62.100 -0.018 0.000 1.155 85 T CB -0.614 68.245 68.868 -0.015 0.000 0.855 85 T HN 0.941 nan 8.240 nan 0.000 0.435 86 D N 0.277 120.638 120.400 -0.065 0.000 3.134 86 D HA 0.537 5.178 4.640 0.001 0.000 0.248 86 D C 0.379 176.605 176.300 -0.123 0.000 1.273 86 D CA 0.369 54.296 54.000 -0.122 0.000 0.904 86 D CB -0.099 40.612 40.800 -0.148 0.000 1.089 86 D HN 0.460 nan 8.370 nan 0.000 0.478 87 A N -0.304 122.452 122.820 -0.106 0.000 2.474 87 A HA 0.126 4.447 4.320 0.001 0.000 0.221 87 A C 1.645 179.075 177.584 -0.256 0.000 1.298 87 A CA 0.299 52.257 52.037 -0.133 0.000 1.008 87 A CB 0.023 18.973 19.000 -0.083 0.000 1.217 87 A HN 0.296 nan 8.150 nan 0.000 0.553 88 T N -2.066 112.387 114.554 -0.170 0.000 3.107 88 T HA 0.240 4.590 4.350 0.001 0.000 0.249 88 T C 0.609 175.204 174.700 -0.175 0.000 1.096 88 T CA -0.218 61.837 62.100 -0.075 0.000 1.012 88 T CB -0.001 68.889 68.868 0.036 0.000 0.977 88 T HN 0.098 nan 8.240 nan 0.000 0.527 89 R N 1.080 121.354 120.500 -0.377 0.000 2.297 89 R HA 0.508 4.848 4.340 0.001 0.000 0.308 89 R C -1.485 174.479 176.300 -0.559 0.000 1.029 89 R CA -0.488 55.427 56.100 -0.308 0.000 0.929 89 R CB 0.574 30.748 30.300 -0.210 0.000 1.046 89 R HN 0.434 nan 8.270 nan 0.000 0.461 90 W N 0.853 122.120 121.300 -0.056 0.000 3.217 90 W HA 0.334 4.994 4.660 0.000 0.000 0.323 90 W C -0.293 176.181 176.519 -0.075 0.000 1.216 90 W CA -0.686 56.601 57.345 -0.097 0.000 1.194 90 W CB 1.377 30.746 29.460 -0.152 0.000 1.397 90 W HN 0.260 nan 8.180 nan 0.000 0.537 91 Q N 2.691 122.564 119.800 0.121 0.000 2.293 91 Q HA 0.600 4.940 4.340 0.001 0.000 0.261 91 Q C -0.586 175.410 176.000 -0.007 0.000 0.960 91 Q CA -0.862 54.995 55.803 0.090 0.000 0.882 91 Q CB 2.372 31.209 28.738 0.166 0.000 1.275 91 Q HN 0.400 nan 8.270 nan 0.000 0.445 92 I N 2.351 122.964 120.570 0.072 0.000 2.328 92 I HA 0.270 4.440 4.170 0.001 0.000 0.287 92 I C -0.719 175.541 176.117 0.238 0.000 1.012 92 I CA -0.714 60.619 61.300 0.055 0.000 1.195 92 I CB 0.523 38.556 38.000 0.054 0.000 1.350 92 I HN 0.393 nan 8.210 nan 0.000 0.464 93 W N 4.797 126.155 121.300 0.098 0.000 2.381 93 W HA 0.243 4.903 4.660 0.001 0.000 0.329 93 W C 1.314 177.892 176.519 0.098 0.000 1.157 93 W CA -0.845 56.560 57.345 0.100 0.000 1.240 93 W CB 0.250 29.785 29.460 0.124 0.000 1.199 93 W HN 0.520 nan 8.180 nan 0.000 0.579 94 D N 1.303 121.877 120.400 0.291 0.000 2.239 94 D HA -0.223 4.418 4.640 0.001 0.000 0.202 94 D C 1.214 177.628 176.300 0.191 0.000 0.993 94 D CA 1.644 55.753 54.000 0.181 0.000 0.874 94 D CB -0.186 40.681 40.800 0.110 0.000 0.922 94 D HN 0.380 nan 8.370 nan 0.000 0.464 95 N N -0.425 118.427 118.700 0.253 0.000 2.322 95 N HA 0.135 4.876 4.740 0.001 0.000 0.216 95 N C 0.964 176.644 175.510 0.283 0.000 1.144 95 N CA 0.565 53.762 53.050 0.245 0.000 0.830 95 N CB 0.135 38.766 38.487 0.241 0.000 1.034 95 N HN 0.082 nan 8.380 nan 0.000 0.484 96 G N -1.096 107.861 108.800 0.262 0.000 2.182 96 G HA2 -0.232 3.729 3.960 0.001 0.000 0.248 96 G HA3 -0.232 3.729 3.960 0.001 0.000 0.248 96 G C -0.415 174.619 174.900 0.223 0.000 1.042 96 G CA 0.424 45.651 45.100 0.212 0.000 0.775 96 G HN 0.478 nan 8.290 nan 0.000 0.501 97 T N 0.291 114.978 114.554 0.222 0.000 2.841 97 T HA 0.638 4.989 4.350 0.001 0.000 0.283 97 T C 0.226 174.839 174.700 -0.146 0.000 1.000 97 T CA -0.408 61.726 62.100 0.057 0.000 0.977 97 T CB 1.717 70.584 68.868 -0.002 0.000 0.979 97 T HN 0.295 nan 8.240 nan 0.000 0.446 98 I N 3.846 124.346 120.570 -0.117 0.000 2.328 98 I HA 0.476 4.647 4.170 0.001 0.000 0.287 98 I C -0.310 175.674 176.117 -0.222 0.000 1.012 98 I CA -0.579 60.574 61.300 -0.244 0.000 1.195 98 I CB 0.971 38.743 38.000 -0.380 0.000 1.350 98 I HN 0.452 nan 8.210 nan 0.000 0.464 99 I N 5.896 126.275 120.570 -0.317 0.000 2.750 99 I HA 0.390 4.561 4.170 0.001 0.000 0.308 99 I C -0.598 175.558 176.117 0.064 0.000 1.016 99 I CA -0.658 60.522 61.300 -0.200 0.000 1.098 99 I CB 2.036 39.705 38.000 -0.553 0.000 1.279 99 I HN 0.506 nan 8.210 nan 0.000 0.454 100 N N 6.676 125.386 118.700 0.017 0.000 2.558 100 N HA 0.410 5.151 4.740 0.001 0.000 0.242 100 N C -2.478 172.937 175.510 -0.159 0.000 0.979 100 N CA -2.282 50.628 53.050 -0.234 0.000 0.931 100 N CB 1.190 39.421 38.487 -0.427 0.000 1.122 100 N HN 0.163 nan 8.380 nan 0.000 0.508 101 P HA 0.052 nan 4.420 nan 0.000 0.240 101 P C -0.919 176.307 177.300 -0.123 0.000 1.594 101 P CA 0.401 63.457 63.100 -0.073 0.000 1.184 101 P CB -0.373 31.306 31.700 -0.036 0.000 1.915 102 R N 0.818 121.245 120.500 -0.122 0.000 2.985 102 R HA 0.300 4.640 4.340 0.001 0.000 0.259 102 R C -0.010 176.253 176.300 -0.062 0.000 1.815 102 R CA -0.248 55.757 56.100 -0.159 0.000 1.278 102 R CB 0.856 30.958 30.300 -0.331 0.000 1.403 102 R HN 0.236 nan 8.270 nan 0.000 0.534 103 S N 0.760 116.437 115.700 -0.038 0.000 3.820 103 S HA -0.214 4.256 4.470 0.001 0.000 0.628 103 S C -0.285 174.324 174.600 0.016 0.000 2.302 103 S CA 1.198 59.399 58.200 0.001 0.000 3.868 103 S CB -0.755 62.451 63.200 0.009 0.000 0.241 103 S HN 0.509 nan 8.310 nan 0.000 0.946 104 S N 1.123 116.837 115.700 0.023 0.000 2.279 104 S HA 0.564 5.034 4.470 0.001 0.000 0.176 104 S C -0.879 173.720 174.600 -0.002 0.000 1.554 104 S CA -0.455 57.753 58.200 0.014 0.000 1.242 104 S CB 0.377 63.604 63.200 0.044 0.000 1.163 104 S HN 0.508 nan 8.310 nan 0.000 0.449 105 L N 2.842 124.068 121.223 0.004 0.000 2.280 105 L HA 0.610 4.950 4.340 0.001 0.000 0.287 105 L C -0.493 176.406 176.870 0.048 0.000 1.023 105 L CA -0.657 54.201 54.840 0.030 0.000 0.819 105 L CB 1.502 43.595 42.059 0.058 0.000 1.212 105 L HN 0.222 nan 8.230 nan 0.000 0.420 106 V N 4.177 124.112 119.914 0.034 0.000 2.547 106 V HA 0.288 4.408 4.120 0.001 0.000 0.299 106 V C 0.109 176.241 176.094 0.063 0.000 1.040 106 V CA -0.783 61.528 62.300 0.017 0.000 0.913 106 V CB 2.378 34.164 31.823 -0.062 0.000 0.992 106 V HN 0.462 nan 8.190 nan 0.000 0.449 107 L N 4.868 126.085 121.223 -0.009 0.000 2.559 107 L HA 0.481 4.822 4.340 0.001 0.000 0.274 107 L C 0.284 177.286 176.870 0.221 0.000 1.205 107 L CA 1.108 55.864 54.840 -0.139 0.000 0.907 107 L CB 0.236 41.893 42.059 -0.670 0.000 1.153 107 L HN 0.861 nan 8.230 nan 0.000 0.490 108 A N 4.189 127.139 122.820 0.218 0.000 2.566 108 A HA 0.932 5.253 4.320 0.001 0.000 0.292 108 A C -1.284 176.475 177.584 0.291 0.000 1.112 108 A CA -0.214 52.001 52.037 0.297 0.000 0.707 108 A CB 1.507 20.580 19.000 0.121 0.000 1.302 108 A HN 1.033 nan 8.150 nan 0.000 0.409 109 A N 0.490 123.426 122.820 0.194 0.000 2.323 109 A HA 0.561 4.881 4.320 0.001 0.000 0.305 109 A C 0.629 178.245 177.584 0.055 0.000 1.275 109 A CA 0.296 52.418 52.037 0.142 0.000 0.804 109 A CB -0.019 19.053 19.000 0.120 0.000 1.152 109 A HN 1.702 nan 8.150 nan 0.000 0.487 110 T N -1.134 113.448 114.554 0.047 0.000 3.148 110 T HA 0.221 4.571 4.350 0.001 0.000 0.253 110 T C 0.748 175.453 174.700 0.008 0.000 1.134 110 T CA 0.809 62.920 62.100 0.018 0.000 1.051 110 T CB -0.163 68.717 68.868 0.021 0.000 0.959 110 T HN 0.768 nan 8.240 nan 0.000 0.525 111 S N -1.019 114.691 115.700 0.017 0.000 2.570 111 S HA 0.644 5.114 4.470 0.001 0.000 0.286 111 S C 0.636 175.240 174.600 0.006 0.000 1.099 111 S CA -0.371 57.833 58.200 0.006 0.000 0.913 111 S CB 1.518 64.727 63.200 0.014 0.000 1.085 111 S HN 0.319 nan 8.310 nan 0.000 0.480 112 G N 2.392 111.185 108.800 -0.012 0.000 3.434 112 G HA2 0.154 4.114 3.960 0.001 0.000 0.258 112 G HA3 0.154 4.114 3.960 0.001 0.000 0.258 112 G C 0.060 174.954 174.900 -0.010 0.000 1.128 112 G CA -0.390 44.700 45.100 -0.016 0.000 0.792 112 G HN 0.585 nan 8.290 nan 0.000 0.539 113 N N 1.014 119.715 118.700 0.001 0.000 2.458 113 N HA 0.086 4.826 4.740 0.001 0.000 0.258 113 N C 0.430 175.948 175.510 0.014 0.000 1.219 113 N CA 0.199 53.249 53.050 0.000 0.000 0.902 113 N CB 1.156 39.651 38.487 0.015 0.000 1.076 113 N HN 0.036 nan 8.380 nan 0.000 0.455 114 S N 0.909 116.587 115.700 -0.036 0.000 2.552 114 S HA 0.317 4.788 4.470 0.001 0.000 0.289 114 S C 1.256 175.945 174.600 0.148 0.000 1.304 114 S CA 0.806 58.961 58.200 -0.075 0.000 1.063 114 S CB -0.161 62.840 63.200 -0.332 0.000 0.848 114 S HN 0.759 nan 8.310 nan 0.000 0.499 115 G N 3.254 112.311 108.800 0.428 0.000 2.176 115 G HA2 -0.230 3.730 3.960 0.001 0.000 0.253 115 G HA3 -0.230 3.730 3.960 0.001 0.000 0.253 115 G C 0.221 175.258 174.900 0.228 0.000 0.979 115 G CA 0.231 45.612 45.100 0.469 0.000 0.641 115 G HN 0.858 nan 8.290 nan 0.000 0.530 116 T N 2.460 117.118 114.554 0.172 0.000 2.902 116 T HA 0.432 4.783 4.350 0.001 0.000 0.301 116 T C 0.818 175.588 174.700 0.117 0.000 1.012 116 T CA 0.952 63.122 62.100 0.117 0.000 1.151 116 T CB 0.941 69.866 68.868 0.096 0.000 0.946 116 T HN 0.287 nan 8.240 nan 0.000 0.542 117 T N 4.781 119.389 114.554 0.090 0.000 2.851 117 T HA 0.224 4.574 4.350 0.001 0.000 0.298 117 T C 0.368 175.130 174.700 0.102 0.000 0.977 117 T CA -0.732 61.427 62.100 0.098 0.000 1.126 117 T CB 0.288 69.212 68.868 0.092 0.000 0.916 117 T HN 0.192 nan 8.240 nan 0.000 0.529 118 L N 4.517 125.791 121.223 0.084 0.000 2.410 118 L HA 0.302 4.643 4.340 0.001 0.000 0.273 118 L C 1.230 178.132 176.870 0.053 0.000 1.152 118 L CA 0.478 55.349 54.840 0.051 0.000 0.855 118 L CB 0.364 42.383 42.059 -0.065 0.000 1.129 118 L HN 0.893 nan 8.230 nan 0.000 0.463 119 T N 0.479 115.072 114.554 0.065 0.000 2.905 119 T HA 0.839 5.189 4.350 0.001 0.000 0.283 119 T C -0.259 174.478 174.700 0.063 0.000 1.031 119 T CA -0.792 61.354 62.100 0.076 0.000 1.002 119 T CB 1.606 70.525 68.868 0.085 0.000 1.200 119 T HN 0.390 nan 8.240 nan 0.000 0.560 120 V N -0.853 119.111 119.914 0.083 0.000 2.581 120 V HA 0.794 4.914 4.120 0.001 0.000 0.303 120 V C -0.923 175.216 176.094 0.074 0.000 1.041 120 V CA -0.868 61.490 62.300 0.098 0.000 0.907 120 V CB 1.348 33.265 31.823 0.157 0.000 0.994 120 V HN 0.933 nan 8.190 nan 0.000 0.442 121 Q N 1.148 120.983 119.800 0.057 0.000 2.544 121 Q HA 0.501 4.841 4.340 0.001 0.000 0.291 121 Q C -0.496 175.516 176.000 0.020 0.000 1.068 121 Q CA -0.686 55.139 55.803 0.037 0.000 0.785 121 Q CB 2.192 30.945 28.738 0.026 0.000 1.481 121 Q HN 0.918 nan 8.270 nan 0.000 0.430 122 T N 1.271 115.833 114.554 0.014 0.000 2.940 122 T HA 0.032 4.383 4.350 0.001 0.000 0.309 122 T C 0.565 175.253 174.700 -0.021 0.000 1.056 122 T CA -0.330 61.773 62.100 0.005 0.000 1.137 122 T CB 0.054 68.932 68.868 0.017 0.000 0.976 122 T HN 0.347 nan 8.240 nan 0.000 0.547 123 N N 2.381 121.055 118.700 -0.044 0.000 2.434 123 N HA 0.044 4.785 4.740 0.001 0.000 0.273 123 N C 0.557 176.016 175.510 -0.083 0.000 1.210 123 N CA -0.631 52.344 53.050 -0.125 0.000 0.992 123 N CB -0.500 37.870 38.487 -0.195 0.000 1.355 123 N HN 0.699 nan 8.380 nan 0.000 0.495 124 I N -0.066 120.457 120.570 -0.079 0.000 3.889 124 I HA 0.277 4.448 4.170 0.001 0.000 0.332 124 I C -0.493 175.599 176.117 -0.042 0.000 1.493 124 I CA -0.658 60.608 61.300 -0.056 0.000 1.158 124 I CB -0.495 37.374 38.000 -0.219 0.000 1.117 124 I HN 0.115 nan 8.210 nan 0.000 0.411 125 Y N 1.155 121.470 120.300 0.024 0.000 3.108 125 Y HA -0.252 4.298 4.550 0.001 0.000 0.208 125 Y C 1.034 176.871 175.900 -0.104 0.000 1.245 125 Y CA 0.291 58.399 58.100 0.013 0.000 1.171 125 Y CB -1.827 36.697 38.460 0.108 0.000 1.331 125 Y HN 0.606 nan 8.280 nan 0.000 0.534 126 A N -0.605 122.183 122.820 -0.052 0.000 2.242 126 A HA 0.627 4.947 4.320 0.001 0.000 0.304 126 A C 1.081 178.602 177.584 -0.104 0.000 1.100 126 A CA -0.091 51.879 52.037 -0.111 0.000 0.860 126 A CB 0.572 19.490 19.000 -0.136 0.000 1.168 126 A HN 0.196 nan 8.150 nan 0.000 0.503 127 V N 0.909 120.750 119.914 -0.121 0.000 2.490 127 V HA -0.186 3.934 4.120 0.001 0.000 0.250 127 V C 2.459 178.431 176.094 -0.204 0.000 1.061 127 V CA 2.596 64.815 62.300 -0.136 0.000 1.064 127 V CB -0.700 31.054 31.823 -0.114 0.000 0.670 127 V HN 1.010 nan 8.190 nan 0.000 0.461 128 S N -0.157 115.438 115.700 -0.176 0.000 2.603 128 S HA -0.074 4.396 4.470 0.001 0.000 0.229 128 S C 1.192 175.658 174.600 -0.222 0.000 0.972 128 S CA 0.470 58.553 58.200 -0.194 0.000 0.935 128 S CB -0.261 62.878 63.200 -0.103 0.000 0.769 128 S HN 0.799 nan 8.310 nan 0.000 0.536 129 Q N 0.561 120.227 119.800 -0.223 0.000 2.135 129 Q HA 0.334 4.674 4.340 0.001 0.000 0.222 129 Q C 0.346 176.183 176.000 -0.273 0.000 0.808 129 Q CA -0.268 55.447 55.803 -0.146 0.000 1.049 129 Q CB 1.187 29.899 28.738 -0.042 0.000 1.168 129 Q HN 0.502 nan 8.270 nan 0.000 0.483 130 G N 0.567 109.076 108.800 -0.484 0.000 2.372 130 G HA2 0.502 4.462 3.960 0.001 0.000 0.323 130 G HA3 0.502 4.462 3.960 0.001 0.000 0.323 130 G C -1.592 172.898 174.900 -0.684 0.000 1.152 130 G CA -0.291 44.601 45.100 -0.346 0.000 0.906 130 G HN 0.089 nan 8.290 nan 0.000 0.460 131 W N 0.922 122.221 121.300 -0.003 0.000 2.950 131 W HA 0.649 5.309 4.660 0.000 0.000 0.340 131 W C -0.950 175.566 176.519 -0.005 0.000 1.139 131 W CA -0.969 56.358 57.345 -0.031 0.000 1.188 131 W CB 2.603 32.001 29.460 -0.104 0.000 1.426 131 W HN 0.446 nan 8.180 nan 0.000 0.531 132 L N 4.876 126.228 121.223 0.216 0.000 2.441 132 L HA 0.562 4.902 4.340 0.001 0.000 0.270 132 L C -2.553 174.388 176.870 0.118 0.000 0.973 132 L CA -2.395 52.525 54.840 0.133 0.000 0.842 132 L CB 1.899 44.009 42.059 0.085 0.000 1.239 132 L HN 0.059 nan 8.230 nan 0.000 0.406 133 P HA 0.235 nan 4.420 nan 0.000 0.275 133 P C -0.787 176.549 177.300 0.060 0.000 1.276 133 P CA 0.153 63.294 63.100 0.068 0.000 0.782 133 P CB 0.873 32.604 31.700 0.052 0.000 0.851 134 T N 2.552 117.144 114.554 0.064 0.000 2.977 134 T HA 0.210 4.560 4.350 0.001 0.000 0.345 134 T C 0.181 174.913 174.700 0.054 0.000 1.562 134 T CA -0.592 61.535 62.100 0.044 0.000 1.090 134 T CB 0.602 69.485 68.868 0.025 0.000 1.383 134 T HN 0.087 nan 8.240 nan 0.000 0.484 135 N N 2.595 121.319 118.700 0.040 0.000 2.322 135 N HA 0.147 4.887 4.740 0.001 0.000 0.194 135 N C -0.180 175.348 175.510 0.029 0.000 1.126 135 N CA 0.055 53.131 53.050 0.042 0.000 0.845 135 N CB -0.049 38.458 38.487 0.033 0.000 0.976 135 N HN 0.529 nan 8.380 nan 0.000 0.475 136 N N -0.425 118.286 118.700 0.018 0.000 2.527 136 N HA 0.154 4.895 4.740 0.001 0.000 0.236 136 N C 0.588 176.102 175.510 0.005 0.000 0.999 136 N CA 0.010 53.063 53.050 0.005 0.000 0.935 136 N CB 0.806 39.286 38.487 -0.012 0.000 1.132 136 N HN -0.197 nan 8.380 nan 0.000 0.511 137 T N 1.285 115.844 114.554 0.009 0.000 3.085 137 T HA 0.033 4.384 4.350 0.001 0.000 0.263 137 T C 0.330 175.010 174.700 -0.034 0.000 1.127 137 T CA 0.853 62.955 62.100 0.004 0.000 1.103 137 T CB 0.028 68.909 68.868 0.022 0.000 0.921 137 T HN 0.454 nan 8.240 nan 0.000 0.510 138 Q N 1.990 121.763 119.800 -0.045 0.000 2.230 138 Q HA 0.335 4.675 4.340 0.001 0.000 0.253 138 Q C -2.221 173.707 176.000 -0.120 0.000 0.919 138 Q CA -2.197 53.554 55.803 -0.087 0.000 0.908 138 Q CB 1.224 29.930 28.738 -0.052 0.000 1.245 138 Q HN 0.239 nan 8.270 nan 0.000 0.437 139 P HA 0.119 nan 4.420 nan 0.000 0.273 139 P C -0.740 176.536 177.300 -0.040 0.000 1.250 139 P CA -0.338 62.617 63.100 -0.242 0.000 0.793 139 P CB 0.531 31.859 31.700 -0.620 0.000 1.011 140 F N 1.117 120.980 119.950 -0.146 0.000 2.404 140 F HA 0.227 4.755 4.527 0.001 0.000 0.358 140 F C -0.298 175.469 175.800 -0.054 0.000 1.120 140 F CA -0.796 57.138 58.000 -0.111 0.000 1.144 140 F CB 0.415 39.333 39.000 -0.137 0.000 1.133 140 F HN -0.078 nan 8.300 nan 0.000 0.495 141 V N 6.212 125.821 119.914 -0.508 0.000 2.385 141 V HA 0.387 4.508 4.120 0.001 0.000 0.269 141 V C 0.127 175.914 176.094 -0.511 0.000 1.043 141 V CA -0.149 61.948 62.300 -0.339 0.000 0.906 141 V CB 0.745 32.432 31.823 -0.227 0.000 0.995 141 V HN 0.899 nan 8.190 nan 0.000 0.467 142 T N 1.098 115.520 114.554 -0.220 0.000 2.864 142 T HA 0.605 4.956 4.350 0.001 0.000 0.289 142 T C -0.310 174.458 174.700 0.113 0.000 1.082 142 T CA -0.780 61.278 62.100 -0.070 0.000 1.009 142 T CB 2.009 70.929 68.868 0.088 0.000 1.234 142 T HN 0.402 nan 8.240 nan 0.000 0.526 143 T N 1.218 115.862 114.554 0.150 0.000 2.855 143 T HA 0.621 4.971 4.350 0.001 0.000 0.281 143 T C -0.372 174.463 174.700 0.226 0.000 1.007 143 T CA -0.572 61.652 62.100 0.206 0.000 1.009 143 T CB 0.503 69.450 68.868 0.132 0.000 0.983 143 T HN 0.529 nan 8.240 nan 0.000 0.455 144 I N 2.954 123.677 120.570 0.255 0.000 2.354 144 I HA 0.381 4.551 4.170 0.001 0.000 0.286 144 I C -0.460 175.810 176.117 0.254 0.000 1.007 144 I CA -0.858 60.581 61.300 0.232 0.000 1.167 144 I CB 1.460 39.511 38.000 0.085 0.000 1.320 144 I HN 0.231 nan 8.210 nan 0.000 0.458 145 V N 5.990 126.046 119.914 0.235 0.000 2.427 145 V HA 0.729 4.850 4.120 0.001 0.000 0.286 145 V C 0.619 176.813 176.094 0.167 0.000 1.034 145 V CA -0.005 62.402 62.300 0.179 0.000 0.893 145 V CB 1.278 33.171 31.823 0.117 0.000 0.982 145 V HN 0.965 nan 8.190 nan 0.000 0.452 146 G N 3.102 111.936 108.800 0.056 0.000 3.310 146 G HA2 0.474 4.434 3.960 0.001 0.000 0.174 146 G HA3 0.474 4.434 3.960 0.001 0.000 0.174 146 G C -0.694 173.995 174.900 -0.351 0.000 1.097 146 G CA -0.848 44.081 45.100 -0.286 0.000 0.795 146 G HN 0.569 nan 8.290 nan 0.000 0.670 147 L N 0.284 121.174 121.223 -0.555 0.000 2.525 147 L HA 0.242 4.582 4.340 0.001 0.000 0.278 147 L C 0.108 176.769 176.870 -0.348 0.000 1.218 147 L CA 0.217 54.720 54.840 -0.562 0.000 0.878 147 L CB -0.550 41.045 42.059 -0.774 0.000 1.127 147 L HN 0.653 nan 8.230 nan 0.000 0.492 148 Y N 3.116 123.364 120.300 -0.088 0.000 3.978 148 Y HA -0.195 4.355 4.550 0.001 0.000 0.219 148 Y C 1.540 177.424 175.900 -0.028 0.000 1.153 148 Y CA 1.030 59.100 58.100 -0.049 0.000 1.718 148 Y CB -2.328 36.109 38.460 -0.038 0.000 1.541 148 Y HN 0.965 nan 8.280 nan 0.000 0.640 149 G N -1.114 107.729 108.800 0.073 0.000 2.148 149 G HA2 -0.320 3.641 3.960 0.001 0.000 0.254 149 G HA3 -0.320 3.641 3.960 0.001 0.000 0.254 149 G C 0.159 175.102 174.900 0.072 0.000 0.981 149 G CA 0.169 45.305 45.100 0.060 0.000 0.670 149 G HN 0.521 nan 8.290 nan 0.000 0.528 150 L N -0.039 121.228 121.223 0.073 0.000 2.395 150 L HA 0.429 4.770 4.340 0.001 0.000 0.269 150 L C 1.015 177.963 176.870 0.130 0.000 1.133 150 L CA -0.831 54.070 54.840 0.101 0.000 0.812 150 L CB 1.105 43.227 42.059 0.104 0.000 1.125 150 L HN 0.219 nan 8.230 nan 0.000 0.452 151 c N 2.954 121.651 118.600 0.162 0.000 2.405 151 c HA 0.368 4.938 4.570 0.001 0.000 0.365 151 c C 0.373 174.613 174.090 0.251 0.000 1.233 151 c CA -0.755 55.694 56.329 0.201 0.000 2.230 151 c CB 1.168 43.785 42.510 0.179 0.000 2.443 151 c HN 0.510 nan 8.230 nan 0.000 0.556 152 L N 3.582 124.976 121.223 0.284 0.000 2.360 152 L HA 0.361 4.701 4.340 0.001 0.000 0.276 152 L C -0.026 177.100 176.870 0.427 0.000 1.121 152 L CA 0.957 55.959 54.840 0.269 0.000 0.845 152 L CB 0.284 42.346 42.059 0.005 0.000 1.143 152 L HN 0.815 nan 8.230 nan 0.000 0.452 153 Q N 4.205 124.176 119.800 0.285 0.000 2.331 153 Q HA 0.793 5.133 4.340 0.001 0.000 0.272 153 Q C -1.812 174.131 176.000 -0.096 0.000 1.062 153 Q CA -0.768 55.100 55.803 0.110 0.000 0.806 153 Q CB 1.937 30.692 28.738 0.029 0.000 1.312 153 Q HN 0.854 nan 8.270 nan 0.000 0.431 154 A N 3.708 126.415 122.820 -0.188 0.000 2.330 154 A HA 0.695 5.015 4.320 0.001 0.000 0.327 154 A C -1.045 176.323 177.584 -0.359 0.000 1.155 154 A CA -0.635 51.246 52.037 -0.259 0.000 0.803 154 A CB 1.085 19.929 19.000 -0.260 0.000 1.208 154 A HN 0.768 nan 8.150 nan 0.000 0.477 155 N N 1.562 120.013 118.700 -0.414 0.000 2.640 155 N HA 0.353 5.093 4.740 0.001 0.000 0.262 155 N C 0.025 175.418 175.510 -0.196 0.000 1.174 155 N CA 0.372 53.251 53.050 -0.284 0.000 0.791 155 N CB 1.466 39.781 38.487 -0.285 0.000 1.279 155 N HN 0.730 nan 8.380 nan 0.000 0.535 156 S N 0.977 116.589 115.700 -0.147 0.000 4.050 156 S HA -0.285 4.186 4.470 0.001 0.000 0.602 156 S C 1.537 176.083 174.600 -0.090 0.000 2.030 156 S CA 1.744 59.885 58.200 -0.099 0.000 4.208 156 S CB -1.156 62.009 63.200 -0.058 0.000 0.290 156 S HN 0.725 nan 8.310 nan 0.000 0.615 157 G N 1.479 110.249 108.800 -0.051 0.000 2.653 157 G HA2 0.077 4.038 3.960 0.001 0.000 0.212 157 G HA3 0.077 4.038 3.960 0.001 0.000 0.212 157 G C 0.431 175.313 174.900 -0.030 0.000 1.138 157 G CA 1.051 46.135 45.100 -0.026 0.000 0.782 157 G HN 0.391 nan 8.290 nan 0.000 0.535 158 Q N -1.185 118.558 119.800 -0.095 0.000 2.496 158 Q HA 0.632 4.972 4.340 0.001 0.000 0.286 158 Q C -1.234 174.632 176.000 -0.224 0.000 1.103 158 Q CA -0.722 55.030 55.803 -0.084 0.000 0.813 158 Q CB 2.498 31.244 28.738 0.013 0.000 1.444 158 Q HN 0.023 nan 8.270 nan 0.000 0.443 159 V N 1.798 121.629 119.914 -0.139 0.000 2.760 159 V HA 0.843 4.964 4.120 0.001 0.000 0.309 159 V C -2.122 173.961 176.094 -0.018 0.000 1.077 159 V CA -0.276 61.934 62.300 -0.151 0.000 0.910 159 V CB 1.499 33.320 31.823 -0.003 0.000 1.008 159 V HN 0.824 nan 8.190 nan 0.000 0.424 160 W N 4.423 125.782 121.300 0.097 0.000 3.003 160 W HA 0.757 5.418 4.660 0.000 0.000 0.362 160 W C -1.651 174.937 176.519 0.115 0.000 1.213 160 W CA -1.518 55.878 57.345 0.086 0.000 1.157 160 W CB 0.811 30.312 29.460 0.068 0.000 1.493 160 W HN 0.634 nan 8.180 nan 0.000 0.589 161 I N 1.708 122.560 120.570 0.469 0.000 2.353 161 I HA 0.396 4.567 4.170 0.001 0.000 0.293 161 I C -0.130 176.202 176.117 0.358 0.000 0.992 161 I CA -0.259 61.254 61.300 0.354 0.000 1.268 161 I CB 1.309 39.466 38.000 0.262 0.000 1.387 161 I HN 0.656 nan 8.210 nan 0.000 0.478 162 E N 4.902 125.285 120.200 0.305 0.000 2.446 162 E HA 0.243 4.593 4.350 0.001 0.000 0.269 162 E C -1.670 175.035 176.600 0.175 0.000 0.977 162 E CA -0.813 55.739 56.400 0.253 0.000 0.854 162 E CB 1.443 31.339 29.700 0.327 0.000 1.545 162 E HN 0.637 nan 8.360 nan 0.000 0.448 163 D N 0.001 120.482 120.400 0.135 0.000 2.225 163 D HA 0.133 4.773 4.640 0.001 0.000 0.249 163 D C -0.250 176.108 176.300 0.097 0.000 1.052 163 D CA -0.417 53.647 54.000 0.106 0.000 0.909 163 D CB 0.918 41.766 40.800 0.080 0.000 1.186 163 D HN 0.337 nan 8.370 nan 0.000 0.431 164 c N 1.839 120.491 118.600 0.087 0.000 2.669 164 c HA 0.165 4.736 4.570 0.001 0.000 0.380 164 c C 1.087 175.210 174.090 0.056 0.000 1.145 164 c CA -0.460 55.915 56.329 0.077 0.000 1.349 164 c CB -1.978 40.576 42.510 0.074 0.000 1.941 164 c HN 0.471 nan 8.230 nan 0.000 0.559 165 S N 2.202 117.933 115.700 0.052 0.000 2.485 165 S HA 0.113 4.583 4.470 0.001 0.000 0.312 165 S C 1.199 175.816 174.600 0.028 0.000 1.102 165 S CA -0.593 57.629 58.200 0.036 0.000 1.066 165 S CB 0.227 63.447 63.200 0.035 0.000 1.102 165 S HN 0.847 nan 8.310 nan 0.000 0.519 166 S N 3.427 119.142 115.700 0.025 0.000 2.723 166 S HA -0.074 4.397 4.470 0.001 0.000 0.255 166 S C 0.963 175.566 174.600 0.006 0.000 0.981 166 S CA 0.480 58.691 58.200 0.018 0.000 0.986 166 S CB -0.203 63.007 63.200 0.017 0.000 0.770 166 S HN 0.777 nan 8.310 nan 0.000 0.546 167 E N 0.031 120.232 120.200 0.001 0.000 2.743 167 E HA 0.183 4.533 4.350 0.001 0.000 0.222 167 E C 0.371 176.962 176.600 -0.016 0.000 0.959 167 E CA -0.097 56.297 56.400 -0.010 0.000 1.198 167 E CB 0.445 30.141 29.700 -0.006 0.000 1.100 167 E HN 0.314 nan 8.360 nan 0.000 0.518 168 K N 0.298 120.691 120.400 -0.012 0.000 2.583 168 K HA 0.466 4.786 4.320 0.001 0.000 0.266 168 K C -0.138 176.442 176.600 -0.034 0.000 1.037 168 K CA -0.099 56.183 56.287 -0.010 0.000 0.996 168 K CB 0.683 33.192 32.500 0.015 0.000 1.307 168 K HN 0.015 nan 8.250 nan 0.000 0.502 169 A N 2.330 125.132 122.820 -0.031 0.000 2.515 169 A HA 0.037 4.357 4.320 0.001 0.000 0.263 169 A C -0.142 177.382 177.584 -0.100 0.000 1.096 169 A CA 0.056 52.056 52.037 -0.062 0.000 0.769 169 A CB -0.101 18.869 19.000 -0.050 0.000 1.040 169 A HN 0.499 nan 8.150 nan 0.000 0.505 170 E N 1.357 121.469 120.200 -0.148 0.000 2.415 170 E HA 0.049 4.400 4.350 0.001 0.000 0.262 170 E C 0.614 177.047 176.600 -0.278 0.000 1.038 170 E CA 0.432 56.713 56.400 -0.198 0.000 0.921 170 E CB 0.465 30.023 29.700 -0.237 0.000 0.950 170 E HN 0.737 nan 8.360 nan 0.000 0.438 171 Q N 0.512 120.185 119.800 -0.211 0.000 2.115 171 Q HA 0.232 4.573 4.340 0.001 0.000 0.249 171 Q C -0.432 175.478 176.000 -0.149 0.000 0.830 171 Q CA -0.217 55.504 55.803 -0.137 0.000 1.104 171 Q CB 0.422 29.189 28.738 0.048 0.000 1.207 171 Q HN 0.303 nan 8.270 nan 0.000 0.464 172 Q N 0.509 120.133 119.800 -0.292 0.000 2.245 172 Q HA 0.495 4.835 4.340 0.001 0.000 0.256 172 Q C -1.433 174.338 176.000 -0.383 0.000 0.942 172 Q CA -0.429 55.272 55.803 -0.170 0.000 0.896 172 Q CB 1.301 29.960 28.738 -0.132 0.000 1.272 172 Q HN 0.240 nan 8.270 nan 0.000 0.442 173 W N 0.477 121.755 121.300 -0.038 0.000 2.761 173 W HA 0.660 5.320 4.660 0.000 0.000 0.340 173 W C -0.679 175.832 176.519 -0.014 0.000 1.072 173 W CA -0.726 56.608 57.345 -0.018 0.000 1.215 173 W CB 1.635 31.093 29.460 -0.003 0.000 1.420 173 W HN 0.620 nan 8.180 nan 0.000 0.519 174 A N 3.642 126.605 122.820 0.239 0.000 2.276 174 A HA 0.777 5.097 4.320 0.001 0.000 0.316 174 A C -1.107 176.667 177.584 0.316 0.000 1.229 174 A CA -0.658 51.494 52.037 0.191 0.000 0.851 174 A CB 0.329 19.441 19.000 0.187 0.000 1.165 174 A HN 0.681 nan 8.150 nan 0.000 0.513 175 L N 3.457 124.810 121.223 0.216 0.000 2.277 175 L HA 0.334 4.674 4.340 0.001 0.000 0.284 175 L C -0.957 176.035 176.870 0.203 0.000 1.028 175 L CA -0.533 54.459 54.840 0.253 0.000 0.835 175 L CB 0.281 42.444 42.059 0.173 0.000 1.215 175 L HN 0.670 nan 8.230 nan 0.000 0.425 176 Y N 0.979 121.337 120.300 0.097 0.000 2.300 176 Y HA 0.159 4.709 4.550 0.001 0.000 0.328 176 Y C 1.354 177.280 175.900 0.043 0.000 1.270 176 Y CA 0.265 58.402 58.100 0.061 0.000 1.352 176 Y CB 1.465 39.949 38.460 0.041 0.000 1.286 176 Y HN 0.652 nan 8.280 nan 0.000 0.536 177 A N 0.846 123.748 122.820 0.137 0.000 2.070 177 A HA -0.179 4.141 4.320 0.001 0.000 0.220 177 A C 1.504 179.113 177.584 0.041 0.000 1.159 177 A CA 1.600 53.684 52.037 0.079 0.000 0.656 177 A CB -0.771 18.263 19.000 0.057 0.000 0.800 177 A HN 0.848 nan 8.150 nan 0.000 0.453 178 D N -2.244 118.181 120.400 0.041 0.000 2.363 178 D HA 0.260 4.900 4.640 0.001 0.000 0.220 178 D C 1.187 177.474 176.300 -0.021 0.000 0.994 178 D CA 0.967 54.913 54.000 -0.091 0.000 0.890 178 D CB -0.471 40.245 40.800 -0.140 0.000 0.906 178 D HN 0.729 nan 8.370 nan 0.000 0.530 179 G N -0.314 108.539 108.800 0.089 0.000 2.179 179 G HA2 -0.226 3.734 3.960 0.001 0.000 0.220 179 G HA3 -0.226 3.734 3.960 0.001 0.000 0.220 179 G C 0.292 175.309 174.900 0.195 0.000 0.990 179 G CA 0.172 45.351 45.100 0.131 0.000 0.646 179 G HN 0.735 nan 8.290 nan 0.000 0.517 180 S N -0.349 115.459 115.700 0.181 0.000 2.646 180 S HA 0.810 5.280 4.470 0.001 0.000 0.276 180 S C -0.094 174.656 174.600 0.249 0.000 1.222 180 S CA -0.737 57.586 58.200 0.204 0.000 1.014 180 S CB 2.326 65.546 63.200 0.033 0.000 0.991 180 S HN 0.547 nan 8.310 nan 0.000 0.533 181 I N 1.722 122.420 120.570 0.213 0.000 2.410 181 I HA 0.423 4.593 4.170 0.001 0.000 0.286 181 I C 0.062 176.321 176.117 0.237 0.000 1.009 181 I CA -0.490 60.919 61.300 0.181 0.000 1.111 181 I CB 1.344 39.288 38.000 -0.094 0.000 1.262 181 I HN 0.510 nan 8.210 nan 0.000 0.443 182 R N 6.969 127.671 120.500 0.336 0.000 2.637 182 R HA 0.468 4.808 4.340 0.001 0.000 0.291 182 R C -2.662 173.786 176.300 0.248 0.000 0.963 182 R CA -1.913 54.330 56.100 0.239 0.000 0.901 182 R CB 1.933 32.278 30.300 0.076 0.000 1.160 182 R HN 0.215 nan 8.270 nan 0.000 0.457 183 P HA -0.008 nan 4.420 nan 0.000 0.279 183 P C 0.253 177.404 177.300 -0.249 0.000 1.318 183 P CA -0.003 62.857 63.100 -0.401 0.000 0.819 183 P CB 0.900 32.333 31.700 -0.446 0.000 0.927 184 Q N 2.195 121.850 119.800 -0.241 0.000 2.407 184 Q HA -0.262 4.079 4.340 0.001 0.000 0.217 184 Q C 1.151 177.076 176.000 -0.126 0.000 1.000 184 Q CA 1.854 57.572 55.803 -0.143 0.000 0.940 184 Q CB 0.209 28.843 28.738 -0.174 0.000 0.930 184 Q HN 0.551 nan 8.270 nan 0.000 0.433 185 Q N -1.126 118.579 119.800 -0.159 0.000 2.324 185 Q HA 0.084 4.424 4.340 0.001 0.000 0.207 185 Q C 0.531 176.478 176.000 -0.088 0.000 0.928 185 Q CA 0.173 55.908 55.803 -0.114 0.000 0.890 185 Q CB 0.297 28.960 28.738 -0.125 0.000 1.001 185 Q HN 0.294 nan 8.270 nan 0.000 0.517 186 N N 1.665 120.304 118.700 -0.101 0.000 2.801 186 N HA 0.116 4.856 4.740 0.001 0.000 0.235 186 N C 0.372 175.852 175.510 -0.051 0.000 1.069 186 N CA -0.127 52.881 53.050 -0.070 0.000 0.946 186 N CB 0.494 38.935 38.487 -0.077 0.000 1.212 186 N HN 0.042 nan 8.380 nan 0.000 0.509 187 R N 1.252 121.741 120.500 -0.019 0.000 2.339 187 R HA -0.061 4.279 4.340 0.001 0.000 0.199 187 R C -0.289 175.981 176.300 -0.049 0.000 1.018 187 R CA 0.791 56.902 56.100 0.018 0.000 1.036 187 R CB -0.092 30.272 30.300 0.107 0.000 0.899 187 R HN 0.614 nan 8.270 nan 0.000 0.473 188 D N -1.215 119.150 120.400 -0.058 0.000 2.559 188 D HA 0.098 4.738 4.640 0.001 0.000 0.234 188 D C -0.232 176.022 176.300 -0.077 0.000 1.226 188 D CA -0.378 53.571 54.000 -0.086 0.000 0.830 188 D CB 0.155 40.919 40.800 -0.061 0.000 1.028 188 D HN -0.191 nan 8.370 nan 0.000 0.492 189 N N -0.154 118.506 118.700 -0.066 0.000 2.314 189 N HA 0.468 5.209 4.740 0.001 0.000 0.304 189 N C -1.494 174.002 175.510 -0.023 0.000 1.073 189 N CA -0.482 52.544 53.050 -0.041 0.000 0.822 189 N CB 1.887 40.353 38.487 -0.035 0.000 1.280 189 N HN 0.117 nan 8.380 nan 0.000 0.489 190 c N 1.165 119.770 118.600 0.007 0.000 2.707 190 c HA 0.481 5.051 4.570 0.001 0.000 0.313 190 c C -0.154 173.996 174.090 0.100 0.000 1.209 190 c CA -0.886 55.470 56.329 0.044 0.000 1.635 190 c CB 1.421 43.943 42.510 0.020 0.000 2.206 190 c HN 0.674 nan 8.230 nan 0.000 0.485 191 L N 3.137 124.434 121.223 0.124 0.000 2.385 191 L HA 0.392 4.732 4.340 0.001 0.000 0.281 191 L C -0.010 177.015 176.870 0.258 0.000 1.106 191 L CA 1.320 56.200 54.840 0.067 0.000 0.856 191 L CB 0.337 42.240 42.059 -0.260 0.000 1.186 191 L HN 0.783 nan 8.230 nan 0.000 0.453 192 T N 3.361 118.032 114.554 0.194 0.000 2.824 192 T HA 0.585 4.936 4.350 0.001 0.000 0.282 192 T C -0.613 174.204 174.700 0.196 0.000 0.993 192 T CA -0.617 61.599 62.100 0.193 0.000 0.967 192 T CB 1.396 70.320 68.868 0.094 0.000 0.960 192 T HN 0.666 nan 8.240 nan 0.000 0.441 193 S N 1.565 117.378 115.700 0.188 0.000 2.532 193 S HA 0.422 4.893 4.470 0.001 0.000 0.299 193 S C -0.602 174.036 174.600 0.062 0.000 1.105 193 S CA -1.110 57.173 58.200 0.137 0.000 1.018 193 S CB 1.246 64.552 63.200 0.176 0.000 1.021 193 S HN 0.693 nan 8.310 nan 0.000 0.483 194 D N 3.034 123.464 120.400 0.051 0.000 2.608 194 D HA 0.111 4.751 4.640 0.001 0.000 0.224 194 D C 1.356 177.679 176.300 0.038 0.000 1.123 194 D CA -0.128 53.890 54.000 0.031 0.000 1.030 194 D CB 0.161 40.978 40.800 0.030 0.000 1.093 194 D HN 0.594 nan 8.370 nan 0.000 0.497 195 S N 2.757 118.475 115.700 0.030 0.000 2.173 195 S HA -0.302 4.168 4.470 0.001 0.000 0.242 195 S C 1.339 175.967 174.600 0.046 0.000 1.408 195 S CA 1.212 59.430 58.200 0.030 0.000 2.463 195 S CB -0.453 62.736 63.200 -0.017 0.000 0.355 195 S HN 0.643 nan 8.310 nan 0.000 0.349 196 N N 0.230 118.973 118.700 0.072 0.000 3.347 196 N HA -0.327 4.414 4.740 0.001 0.000 0.188 196 N C 1.144 176.665 175.510 0.017 0.000 0.246 196 N CA 2.851 55.937 53.050 0.060 0.000 2.183 196 N CB -1.918 36.615 38.487 0.076 0.000 1.294 196 N HN 0.740 nan 8.380 nan 0.000 0.397 197 I N -2.356 118.229 120.570 0.024 0.000 2.479 197 I HA 0.257 4.427 4.170 0.001 0.000 0.226 197 I C 1.380 177.514 176.117 0.028 0.000 1.060 197 I CA 0.615 61.925 61.300 0.017 0.000 1.380 197 I CB -0.275 37.739 38.000 0.024 0.000 1.192 197 I HN 0.405 nan 8.210 nan 0.000 0.411 198 R N -1.006 119.525 120.500 0.052 0.000 3.574 198 R HA 0.261 4.602 4.340 0.001 0.000 0.259 198 R C -1.078 175.277 176.300 0.092 0.000 0.963 198 R CA -0.886 55.262 56.100 0.080 0.000 0.804 198 R CB 0.248 30.601 30.300 0.089 0.000 1.680 198 R HN 0.290 nan 8.270 nan 0.000 0.407 199 E N -0.033 120.239 120.200 0.120 0.000 8.287 199 E HA -0.236 4.115 4.350 0.001 0.000 0.160 199 E C -0.834 175.825 176.600 0.099 0.000 1.466 199 E CA 1.482 57.949 56.400 0.112 0.000 2.559 199 E CB -0.391 29.367 29.700 0.096 0.000 1.453 199 E HN 0.483 nan 8.360 nan 0.000 0.419 200 T N 0.132 114.739 114.554 0.089 0.000 2.743 200 T HA 0.445 4.796 4.350 0.001 0.000 0.290 200 T C 0.363 175.111 174.700 0.080 0.000 0.908 200 T CA 0.322 62.474 62.100 0.087 0.000 1.092 200 T CB -0.488 68.431 68.868 0.086 0.000 0.882 200 T HN 0.784 nan 8.240 nan 0.000 0.531 201 V N 2.882 122.848 119.914 0.087 0.000 4.274 201 V HA 0.297 4.417 4.120 0.001 0.000 0.634 201 V C -0.060 176.091 176.094 0.093 0.000 1.973 201 V CA -0.740 61.608 62.300 0.081 0.000 2.674 201 V CB -0.454 31.413 31.823 0.072 0.000 1.069 201 V HN 0.521 nan 8.190 nan 0.000 0.599 202 V N 3.553 123.523 119.914 0.094 0.000 2.322 202 V HA 0.414 4.534 4.120 0.001 0.000 0.258 202 V C 0.483 176.612 176.094 0.057 0.000 1.074 202 V CA 0.203 62.556 62.300 0.089 0.000 0.909 202 V CB 0.649 32.498 31.823 0.043 0.000 1.090 202 V HN 0.476 nan 8.190 nan 0.000 0.486 203 K N 4.401 124.841 120.400 0.066 0.000 2.393 203 K HA 0.650 4.971 4.320 0.001 0.000 0.241 203 K C -0.943 175.685 176.600 0.046 0.000 1.055 203 K CA -1.034 55.284 56.287 0.052 0.000 0.951 203 K CB 2.004 34.535 32.500 0.052 0.000 1.285 203 K HN 0.239 nan 8.250 nan 0.000 0.500 204 I N 2.509 123.099 120.570 0.034 0.000 2.382 204 I HA 0.300 4.470 4.170 0.001 0.000 0.285 204 I C -0.983 175.146 176.117 0.020 0.000 1.007 204 I CA -0.718 60.603 61.300 0.035 0.000 1.142 204 I CB 0.790 38.801 38.000 0.018 0.000 1.289 204 I HN 0.291 nan 8.210 nan 0.000 0.453 205 L N 4.764 126.002 121.223 0.025 0.000 2.422 205 L HA 0.444 4.784 4.340 0.001 0.000 0.264 205 L C 0.478 177.350 176.870 0.003 0.000 0.984 205 L CA -0.511 54.336 54.840 0.013 0.000 0.819 205 L CB 2.121 44.193 42.059 0.021 0.000 1.330 205 L HN 0.720 nan 8.230 nan 0.000 0.410 206 S N 0.143 115.836 115.700 -0.011 0.000 2.574 206 S HA -0.140 4.331 4.470 0.001 0.000 0.302 206 S C 1.207 175.788 174.600 -0.031 0.000 1.270 206 S CA 0.002 58.187 58.200 -0.025 0.000 1.040 206 S CB -0.155 63.029 63.200 -0.027 0.000 0.767 206 S HN 0.717 nan 8.310 nan 0.000 0.494 207 c N 2.746 121.314 118.600 -0.054 0.000 2.500 207 c HA 0.195 4.765 4.570 0.001 0.000 0.273 207 c C 2.745 176.795 174.090 -0.067 0.000 1.428 207 c CA 0.088 56.374 56.329 -0.071 0.000 1.766 207 c CB -1.961 40.474 42.510 -0.124 0.000 1.817 207 c HN 1.074 nan 8.230 nan 0.000 0.543 208 G N 2.650 111.417 108.800 -0.055 0.000 2.469 208 G HA2 -0.195 3.765 3.960 0.001 0.000 0.219 208 G HA3 -0.195 3.765 3.960 0.001 0.000 0.219 208 G C 0.119 174.991 174.900 -0.046 0.000 1.150 208 G CA 1.059 46.129 45.100 -0.049 0.000 0.763 208 G HN 0.507 nan 8.290 nan 0.000 0.561 209 P HA 0.036 nan 4.420 nan 0.000 0.222 209 P C 0.965 178.230 177.300 -0.058 0.000 1.147 209 P CA 1.315 64.389 63.100 -0.044 0.000 0.790 209 P CB -0.175 31.502 31.700 -0.038 0.000 0.780 210 A N 0.355 123.135 122.820 -0.066 0.000 2.560 210 A HA -0.135 4.186 4.320 0.001 0.000 0.299 210 A C 0.722 178.249 177.584 -0.095 0.000 1.484 210 A CA 0.644 52.631 52.037 -0.083 0.000 0.749 210 A CB -2.479 16.467 19.000 -0.091 0.000 1.072 210 A HN 0.499 nan 8.150 nan 0.000 0.426 211 S N 0.327 115.971 115.700 -0.094 0.000 2.614 211 S HA 0.635 5.105 4.470 0.001 0.000 0.265 211 S C 0.665 175.164 174.600 -0.168 0.000 1.303 211 S CA -0.116 58.008 58.200 -0.127 0.000 1.000 211 S CB 1.045 64.179 63.200 -0.110 0.000 0.935 211 S HN 1.899 nan 8.310 nan 0.000 0.551 212 S N 0.113 115.671 115.700 -0.237 0.000 2.558 212 S HA 0.491 4.961 4.470 0.001 0.000 0.288 212 S C 1.342 175.791 174.600 -0.252 0.000 1.318 212 S CA -0.251 57.782 58.200 -0.278 0.000 1.056 212 S CB -0.054 62.816 63.200 -0.551 0.000 0.853 212 S HN 2.140 nan 8.310 nan 0.000 0.505 213 G N 2.041 110.634 108.800 -0.345 0.000 2.254 213 G HA2 -0.239 3.721 3.960 0.001 0.000 0.225 213 G HA3 -0.239 3.721 3.960 0.001 0.000 0.225 213 G C 0.530 175.275 174.900 -0.257 0.000 1.003 213 G CA 0.269 45.172 45.100 -0.327 0.000 0.622 213 G HN 0.685 nan 8.290 nan 0.000 0.507 214 Q N -0.440 119.238 119.800 -0.204 0.000 2.247 214 Q HA 0.253 4.593 4.340 0.001 0.000 0.211 214 Q C 1.003 176.914 176.000 -0.147 0.000 0.861 214 Q CA -0.186 55.599 55.803 -0.031 0.000 0.949 214 Q CB 1.075 29.810 28.738 -0.004 0.000 1.115 214 Q HN 0.488 nan 8.270 nan 0.000 0.507 215 R N 0.132 120.379 120.500 -0.421 0.000 2.514 215 R HA 0.415 4.756 4.340 0.001 0.000 0.301 215 R C -1.891 174.053 176.300 -0.594 0.000 0.962 215 R CA -0.262 55.662 56.100 -0.293 0.000 0.882 215 R CB 0.939 31.155 30.300 -0.139 0.000 1.143 215 R HN -0.080 nan 8.270 nan 0.000 0.452 216 W N 4.347 125.641 121.300 -0.010 0.000 3.274 216 W HA 0.407 5.068 4.660 0.001 0.000 0.327 216 W C -0.722 175.800 176.519 0.005 0.000 1.172 216 W CA -0.639 56.677 57.345 -0.047 0.000 1.217 216 W CB 1.856 31.247 29.460 -0.115 0.000 1.376 216 W HN 0.243 nan 8.180 nan 0.000 0.507 217 M N 2.831 122.558 119.600 0.212 0.000 2.311 217 M HA 0.514 4.994 4.480 0.001 0.000 0.325 217 M C -1.473 174.930 176.300 0.172 0.000 1.061 217 M CA -0.817 54.602 55.300 0.199 0.000 0.957 217 M CB 1.161 33.831 32.600 0.117 0.000 1.646 217 M HN 0.351 nan 8.290 nan 0.000 0.434 218 F N 5.139 125.136 119.950 0.077 0.000 2.413 218 F HA 0.338 4.865 4.527 0.001 0.000 0.359 218 F C 0.463 176.302 175.800 0.065 0.000 1.122 218 F CA -0.124 57.914 58.000 0.063 0.000 1.160 218 F CB 0.354 39.391 39.000 0.062 0.000 1.146 218 F HN 0.368 nan 8.300 nan 0.000 0.514 219 K N 1.574 122.087 120.400 0.187 0.000 2.109 219 K HA 0.162 4.483 4.320 0.001 0.000 0.243 219 K C 0.823 177.503 176.600 0.134 0.000 1.006 219 K CA -0.730 55.636 56.287 0.131 0.000 0.917 219 K CB 0.841 33.388 32.500 0.078 0.000 1.081 219 K HN 0.339 nan 8.250 nan 0.000 0.468 220 N N 1.456 120.213 118.700 0.095 0.000 2.309 220 N HA -0.162 4.579 4.740 0.001 0.000 0.182 220 N C 0.754 176.312 175.510 0.080 0.000 1.018 220 N CA 1.343 54.444 53.050 0.085 0.000 0.876 220 N CB 0.023 38.546 38.487 0.060 0.000 0.972 220 N HN 0.549 nan 8.380 nan 0.000 0.434 221 D N -1.470 118.973 120.400 0.072 0.000 2.319 221 D HA 0.135 4.776 4.640 0.001 0.000 0.230 221 D C 1.175 177.519 176.300 0.072 0.000 1.094 221 D CA 0.538 54.575 54.000 0.060 0.000 0.856 221 D CB -0.523 40.304 40.800 0.044 0.000 0.915 221 D HN 0.247 nan 8.370 nan 0.000 0.517 222 G N 0.217 109.081 108.800 0.106 0.000 2.176 222 G HA2 -0.280 3.681 3.960 0.001 0.000 0.253 222 G HA3 -0.280 3.681 3.960 0.001 0.000 0.253 222 G C 0.508 175.507 174.900 0.164 0.000 0.979 222 G CA 0.577 45.758 45.100 0.136 0.000 0.641 222 G HN 0.756 nan 8.290 nan 0.000 0.530 223 T N -0.823 113.808 114.554 0.127 0.000 2.899 223 T HA 0.706 5.057 4.350 0.001 0.000 0.284 223 T C 0.365 175.082 174.700 0.028 0.000 1.004 223 T CA -0.683 61.502 62.100 0.142 0.000 1.043 223 T CB 2.161 71.080 68.868 0.086 0.000 1.013 223 T HN 0.475 nan 8.240 nan 0.000 0.518 224 I N 2.240 122.758 120.570 -0.087 0.000 2.330 224 I HA 0.295 4.466 4.170 0.001 0.000 0.286 224 I C -0.088 176.021 176.117 -0.014 0.000 1.025 224 I CA -0.746 60.364 61.300 -0.317 0.000 1.197 224 I CB 0.972 38.479 38.000 -0.822 0.000 1.358 224 I HN 0.425 nan 8.210 nan 0.000 0.467 225 L N 6.763 128.026 121.223 0.067 0.000 2.334 225 L HA 0.352 4.692 4.340 0.001 0.000 0.277 225 L C 0.209 177.139 176.870 0.100 0.000 1.075 225 L CA -0.293 54.598 54.840 0.085 0.000 0.804 225 L CB 1.456 43.519 42.059 0.007 0.000 1.174 225 L HN 0.657 nan 8.230 nan 0.000 0.438 226 N N 5.311 123.969 118.700 -0.070 0.000 2.469 226 N HA 0.204 4.945 4.740 0.001 0.000 0.239 226 N C -0.770 174.580 175.510 -0.267 0.000 1.053 226 N CA -0.593 52.206 53.050 -0.418 0.000 0.937 226 N CB 0.546 38.728 38.487 -0.507 0.000 1.163 226 N HN 0.502 nan 8.380 nan 0.000 0.509 227 L N 5.247 126.313 121.223 -0.262 0.000 2.456 227 L HA 0.059 4.399 4.340 0.001 0.000 0.277 227 L C 0.208 176.956 176.870 -0.202 0.000 1.124 227 L CA 0.214 54.845 54.840 -0.348 0.000 0.880 227 L CB -0.405 41.396 42.059 -0.430 0.000 1.192 227 L HN 0.742 nan 8.230 nan 0.000 0.463 228 Y N 1.258 121.378 120.300 -0.301 0.000 2.714 228 Y HA -0.308 4.242 4.550 0.001 0.000 0.451 228 Y C 1.902 177.754 175.900 -0.080 0.000 1.371 228 Y CA 0.713 58.765 58.100 -0.079 0.000 2.143 228 Y CB -0.914 37.526 38.460 -0.034 0.000 1.202 228 Y HN 0.506 nan 8.280 nan 0.000 0.562 229 S N 0.764 116.376 115.700 -0.147 0.000 2.436 229 S HA 0.355 4.825 4.470 0.001 0.000 0.228 229 S C 1.866 176.363 174.600 -0.173 0.000 1.014 229 S CA 1.377 59.466 58.200 -0.186 0.000 0.950 229 S CB 0.004 63.156 63.200 -0.080 0.000 0.784 229 S HN 1.878 nan 8.310 nan 0.000 0.504 230 G N 0.497 109.201 108.800 -0.159 0.000 2.162 230 G HA2 -0.197 3.763 3.960 0.001 0.000 0.260 230 G HA3 -0.197 3.763 3.960 0.001 0.000 0.260 230 G C -0.191 174.652 174.900 -0.094 0.000 0.976 230 G CA 0.359 45.378 45.100 -0.135 0.000 0.655 230 G HN 0.435 nan 8.290 nan 0.000 0.533 231 L N 0.402 121.581 121.223 -0.073 0.000 2.375 231 L HA 0.804 5.144 4.340 0.001 0.000 0.268 231 L C 0.947 177.832 176.870 0.025 0.000 1.058 231 L CA -1.176 53.646 54.840 -0.030 0.000 0.803 231 L CB 1.666 43.716 42.059 -0.015 0.000 1.212 231 L HN 0.548 nan 8.230 nan 0.000 0.451 232 V N -0.238 119.711 119.914 0.058 0.000 2.975 232 V HA 0.535 4.655 4.120 0.001 0.000 0.318 232 V C 0.094 176.282 176.094 0.156 0.000 1.077 232 V CA -1.132 61.230 62.300 0.103 0.000 1.000 232 V CB 1.623 33.482 31.823 0.061 0.000 1.066 232 V HN 0.496 nan 8.190 nan 0.000 0.452 233 L N 2.553 123.853 121.223 0.128 0.000 2.455 233 L HA 0.329 4.669 4.340 0.001 0.000 0.272 233 L C -0.117 176.916 176.870 0.273 0.000 1.174 233 L CA 0.669 55.551 54.840 0.071 0.000 0.869 233 L CB 0.485 42.324 42.059 -0.367 0.000 1.130 233 L HN 0.897 nan 8.230 nan 0.000 0.474 234 D N 3.144 123.681 120.400 0.227 0.000 2.863 234 D HA 0.197 4.837 4.640 0.001 0.000 0.245 234 D C -0.908 175.473 176.300 0.135 0.000 1.211 234 D CA -0.442 53.658 54.000 0.168 0.000 0.888 234 D CB 2.476 43.329 40.800 0.089 0.000 1.483 234 D HN 0.064 nan 8.370 nan 0.000 0.533 235 V N 4.829 124.796 119.914 0.089 0.000 2.479 235 V HA 0.158 4.279 4.120 0.001 0.000 0.281 235 V C 1.324 177.404 176.094 -0.023 0.000 1.031 235 V CA -0.234 62.092 62.300 0.043 0.000 1.038 235 V CB 0.685 32.476 31.823 -0.054 0.000 0.981 235 V HN 0.424 nan 8.190 nan 0.000 0.478 236 R N 4.336 124.828 120.500 -0.013 0.000 2.538 236 R HA 0.192 4.532 4.340 0.001 0.000 0.282 236 R C 1.330 177.592 176.300 -0.063 0.000 1.009 236 R CA 0.864 56.931 56.100 -0.055 0.000 1.063 236 R CB 0.196 30.484 30.300 -0.019 0.000 0.945 236 R HN 1.120 nan 8.270 nan 0.000 0.414 237 A N 2.656 125.421 122.820 -0.091 0.000 3.790 237 A HA -0.308 4.013 4.320 0.001 0.000 0.269 237 A C 0.676 178.232 177.584 -0.047 0.000 1.009 237 A CA 1.749 53.747 52.037 -0.065 0.000 1.029 237 A CB -1.471 17.507 19.000 -0.036 0.000 1.060 237 A HN 1.103 nan 8.150 nan 0.000 0.818 238 S N -1.620 114.044 115.700 -0.060 0.000 3.593 238 S HA -0.177 4.293 4.470 0.001 0.000 0.301 238 S C -0.311 174.287 174.600 -0.004 0.000 1.209 238 S CA 1.063 59.217 58.200 -0.077 0.000 0.878 238 S CB -1.409 61.764 63.200 -0.045 0.000 1.000 238 S HN 1.498 nan 8.310 nan 0.000 0.578 239 D N 0.696 121.095 120.400 -0.001 0.000 2.477 239 D HA 0.468 5.108 4.640 0.001 0.000 0.239 239 D C -1.187 175.129 176.300 0.026 0.000 1.102 239 D CA -2.348 51.673 54.000 0.036 0.000 0.901 239 D CB 1.083 41.891 40.800 0.012 0.000 1.026 239 D HN -0.004 nan 8.370 nan 0.000 0.515 240 P HA -0.219 nan 4.420 nan 0.000 0.219 240 P C 1.067 178.365 177.300 -0.002 0.000 1.153 240 P CA 1.368 64.496 63.100 0.046 0.000 0.865 240 P CB 0.231 31.991 31.700 0.100 0.000 0.788 241 S N -1.448 114.240 115.700 -0.020 0.000 2.489 241 S HA 0.016 4.487 4.470 0.001 0.000 0.228 241 S C 1.778 176.314 174.600 -0.107 0.000 0.995 241 S CA 0.437 58.589 58.200 -0.080 0.000 0.934 241 S CB -1.175 61.988 63.200 -0.061 0.000 0.771 241 S HN 0.122 nan 8.310 nan 0.000 0.522 242 L N 0.997 122.183 121.223 -0.062 0.000 2.447 242 L HA -0.007 4.333 4.340 0.001 0.000 0.225 242 L C 0.811 177.634 176.870 -0.077 0.000 1.148 242 L CA 0.751 55.556 54.840 -0.058 0.000 0.808 242 L CB -0.656 41.390 42.059 -0.022 0.000 0.928 242 L HN 0.315 nan 8.230 nan 0.000 0.448 243 K N 0.692 121.029 120.400 -0.105 0.000 3.035 243 K HA -0.224 4.096 4.320 0.001 0.000 0.262 243 K C -0.256 176.441 176.600 0.162 0.000 1.024 243 K CA 0.699 56.927 56.287 -0.099 0.000 0.748 243 K CB -1.193 30.971 32.500 -0.560 0.000 1.247 243 K HN 0.520 nan 8.250 nan 0.000 0.482 244 Q N 0.345 120.227 119.800 0.137 0.000 2.304 244 Q HA 0.440 4.781 4.340 0.001 0.000 0.270 244 Q C -0.771 175.307 176.000 0.131 0.000 1.035 244 Q CA -0.948 54.940 55.803 0.142 0.000 0.781 244 Q CB 1.817 30.607 28.738 0.087 0.000 1.261 244 Q HN 0.030 nan 8.270 nan 0.000 0.444 245 I N 4.634 125.281 120.570 0.129 0.000 2.354 245 I HA 0.329 4.500 4.170 0.001 0.000 0.286 245 I C 0.321 176.489 176.117 0.085 0.000 1.007 245 I CA -0.572 60.792 61.300 0.107 0.000 1.167 245 I CB 0.380 38.406 38.000 0.043 0.000 1.320 245 I HN 0.624 nan 8.210 nan 0.000 0.458 246 I N 4.072 124.696 120.570 0.090 0.000 3.640 246 I HA 0.633 4.804 4.170 0.001 0.000 0.288 246 I C -0.733 175.466 176.117 0.137 0.000 1.248 246 I CA -0.943 60.420 61.300 0.105 0.000 0.911 246 I CB 1.111 39.166 38.000 0.091 0.000 1.533 246 I HN 0.280 nan 8.210 nan 0.000 0.686 247 L N 1.129 122.454 121.223 0.170 0.000 2.365 247 L HA 0.597 4.938 4.340 0.001 0.000 0.273 247 L C -1.400 175.618 176.870 0.247 0.000 1.000 247 L CA -0.337 54.617 54.840 0.191 0.000 0.819 247 L CB 1.503 43.661 42.059 0.166 0.000 1.284 247 L HN 0.643 nan 8.230 nan 0.000 0.418 248 Y N 5.131 125.451 120.300 0.034 0.000 2.592 248 Y HA 0.554 5.104 4.550 0.001 0.000 0.334 248 Y C -2.669 173.213 175.900 -0.029 0.000 1.136 248 Y CA -1.629 56.477 58.100 0.009 0.000 1.042 248 Y CB 2.222 40.691 38.460 0.017 0.000 1.325 248 Y HN 0.499 nan 8.280 nan 0.000 0.457 249 P HA 0.012 nan 4.420 nan 0.000 0.269 249 P C -0.468 176.753 177.300 -0.131 0.000 1.209 249 P CA -0.105 62.882 63.100 -0.188 0.000 0.776 249 P CB 1.010 32.564 31.700 -0.242 0.000 0.876 250 L N 4.954 126.120 121.223 -0.096 0.000 2.654 250 L HA -0.067 4.273 4.340 0.001 0.000 0.271 250 L C 0.991 177.842 176.870 -0.033 0.000 1.169 250 L CA 0.766 55.549 54.840 -0.094 0.000 0.947 250 L CB -0.553 41.481 42.059 -0.041 0.000 1.232 250 L HN 0.568 nan 8.230 nan 0.000 0.486 251 H N 3.331 122.446 119.070 0.075 0.000 2.460 251 H HA 0.361 4.917 4.556 0.001 0.000 0.297 251 H C 1.252 176.602 175.328 0.036 0.000 1.023 251 H CA 0.379 56.461 56.048 0.057 0.000 1.321 251 H CB 0.082 29.892 29.762 0.080 0.000 1.455 251 H HN 0.708 nan 8.280 nan 0.000 0.539 252 G N 0.145 109.047 108.800 0.170 0.000 2.183 252 G HA2 -0.205 3.756 3.960 0.001 0.000 0.168 252 G HA3 -0.205 3.756 3.960 0.001 0.000 0.168 252 G C -0.581 174.392 174.900 0.121 0.000 1.008 252 G CA -0.018 45.145 45.100 0.104 0.000 0.677 252 G HN 0.363 nan 8.290 nan 0.000 0.498 253 D N 0.449 121.001 120.400 0.254 0.000 2.377 253 D HA 0.335 4.975 4.640 0.001 0.000 0.245 253 D C -1.010 175.296 176.300 0.011 0.000 1.196 253 D CA -1.253 52.822 54.000 0.124 0.000 0.962 253 D CB 0.996 41.866 40.800 0.117 0.000 1.127 253 D HN -0.012 nan 8.370 nan 0.000 0.471 254 P HA -0.127 nan 4.420 nan 0.000 0.221 254 P C 0.760 177.877 177.300 -0.305 0.000 1.145 254 P CA 0.978 63.977 63.100 -0.168 0.000 0.795 254 P CB 0.082 31.691 31.700 -0.151 0.000 0.775 255 N N -0.784 117.765 118.700 -0.251 0.000 2.521 255 N HA -0.098 4.643 4.740 0.001 0.000 0.188 255 N C 0.911 176.239 175.510 -0.304 0.000 1.146 255 N CA 0.676 53.532 53.050 -0.324 0.000 0.893 255 N CB -0.500 37.877 38.487 -0.184 0.000 0.975 255 N HN 0.292 nan 8.380 nan 0.000 0.451 256 Q N -0.181 119.469 119.800 -0.250 0.000 2.149 256 Q HA 0.325 4.665 4.340 0.001 0.000 0.221 256 Q C -0.570 175.300 176.000 -0.217 0.000 0.807 256 Q CA -0.230 55.505 55.803 -0.113 0.000 1.000 256 Q CB 1.251 29.964 28.738 -0.040 0.000 1.157 256 Q HN 0.229 nan 8.270 nan 0.000 0.487 257 I N 0.558 120.840 120.570 -0.481 0.000 2.378 257 I HA 0.357 4.527 4.170 0.001 0.000 0.291 257 I C -0.678 175.084 176.117 -0.593 0.000 0.992 257 I CA -0.520 60.587 61.300 -0.323 0.000 1.154 257 I CB 0.472 38.369 38.000 -0.171 0.000 1.315 257 I HN 0.068 nan 8.210 nan 0.000 0.448 258 W N 6.476 127.753 121.300 -0.039 0.000 2.902 258 W HA 0.725 5.385 4.660 0.001 0.000 0.346 258 W C -0.973 175.583 176.519 0.062 0.000 1.139 258 W CA -0.864 56.467 57.345 -0.023 0.000 1.139 258 W CB 1.490 30.889 29.460 -0.101 0.000 1.439 258 W HN 0.206 nan 8.180 nan 0.000 0.558 259 L N 3.591 125.022 121.223 0.346 0.000 2.493 259 L HA 0.581 4.921 4.340 0.001 0.000 0.265 259 L C -2.671 174.375 176.870 0.294 0.000 0.954 259 L CA -2.406 52.599 54.840 0.274 0.000 0.844 259 L CB 2.199 44.347 42.059 0.149 0.000 1.302 259 L HN 0.076 nan 8.230 nan 0.000 0.405 260 P HA 0.198 nan 4.420 nan 0.000 0.280 260 P C -0.865 176.574 177.300 0.230 0.000 1.386 260 P CA -0.043 63.208 63.100 0.251 0.000 0.899 260 P CB 0.609 32.386 31.700 0.128 0.000 1.098 261 L N 6.287 127.603 121.223 0.154 0.000 2.259 261 L HA 0.369 4.709 4.340 0.001 0.000 0.288 261 L C -0.004 176.903 176.870 0.062 0.000 1.051 261 L CA -0.868 53.970 54.840 -0.003 0.000 0.824 261 L CB -0.058 42.008 42.059 0.011 0.000 1.206 261 L HN 0.239 nan 8.230 nan 0.000 0.429 262 F N 0.000 120.007 119.950 0.094 0.000 2.286 262 F HA 0.000 4.527 4.527 0.001 0.000 0.279 262 F CA 0.000 58.039 58.000 0.065 0.000 1.383 262 F CB 0.000 39.123 39.000 0.204 0.000 1.145 262 F HN 0.000 nan 8.300 nan 0.000 0.574