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 2nna_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSRDSPEDFV YQFKGMcYFT NGTERVRLVT RYIYNREEYA RFDSDVGVYR DATA SEQUENCE AVTPLGPPAA EYWNSQKEVL ERTRAELDTV cRHNYQLELR TTLQRRVEPT DATA SEQUENCE VTISPXXXXX XXXXXLLVcS VTDFYPAQIK VRWFRNDQEE TTGVVSTPLI DATA SEQUENCE RNGDWTFQIL VMLEMTPQRG DVYTcHVEHP SLQNPIIVEW RA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 -1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 0 S N -0.935 114.757 115.700 -0.013 0.000 2.383 0 S HA -0.105 4.367 4.470 0.002 0.000 0.229 0 S C 2.227 176.815 174.600 -0.020 0.000 1.030 0 S CA 2.053 60.243 58.200 -0.018 0.000 1.002 0 S CB -0.309 62.881 63.200 -0.016 0.000 0.829 0 S HN 0.488 nan 8.310 nan 0.000 0.467 1 R N 0.748 121.239 120.500 -0.016 0.000 2.280 1 R HA 0.013 4.354 4.340 0.002 0.000 0.207 1 R C 0.570 176.861 176.300 -0.016 0.000 1.043 1 R CA 1.335 57.425 56.100 -0.015 0.000 1.006 1 R CB -0.092 30.202 30.300 -0.010 0.000 0.885 1 R HN 0.634 nan 8.270 nan 0.000 0.467 2 D N -0.290 120.101 120.400 -0.015 0.000 2.571 2 D HA -0.004 4.637 4.640 0.002 0.000 0.239 2 D C -0.052 176.238 176.300 -0.017 0.000 1.267 2 D CA -0.191 53.800 54.000 -0.014 0.000 0.823 2 D CB 0.219 41.015 40.800 -0.008 0.000 1.056 2 D HN -0.048 nan 8.370 nan 0.000 0.494 3 S N 0.575 116.261 115.700 -0.024 0.000 2.600 3 S HA 0.461 4.933 4.470 0.002 0.000 0.265 3 S C -2.211 172.368 174.600 -0.035 0.000 1.325 3 S CA -0.819 57.364 58.200 -0.028 0.000 1.002 3 S CB 0.490 63.670 63.200 -0.034 0.000 0.921 3 S HN -0.127 nan 8.310 nan 0.000 0.554 4 P HA 0.217 nan 4.420 nan 0.000 0.269 4 P C -0.419 176.837 177.300 -0.073 0.000 1.209 4 P CA -0.271 62.807 63.100 -0.037 0.000 0.776 4 P CB 0.281 31.966 31.700 -0.024 0.000 0.876 5 E N 1.582 121.731 120.200 -0.085 0.000 2.354 5 E HA 0.175 4.526 4.350 0.002 0.000 0.269 5 E C -0.801 175.658 176.600 -0.235 0.000 1.036 5 E CA -0.228 56.060 56.400 -0.187 0.000 0.876 5 E CB 0.430 30.038 29.700 -0.154 0.000 1.009 5 E HN 0.284 nan 8.360 nan 0.000 0.416 6 D N 3.123 123.277 120.400 -0.409 0.000 2.990 6 D HA 0.268 4.909 4.640 0.002 0.000 0.227 6 D C -1.843 174.151 176.300 -0.511 0.000 1.249 6 D CA -0.502 53.314 54.000 -0.307 0.000 0.891 6 D CB 0.666 41.374 40.800 -0.152 0.000 1.647 6 D HN 0.256 nan 8.370 nan 0.000 0.530 7 F N 2.106 122.068 119.950 0.020 0.000 2.449 7 F HA 0.512 5.040 4.527 0.002 0.000 0.342 7 F C 0.089 175.907 175.800 0.031 0.000 1.127 7 F CA -0.797 57.212 58.000 0.015 0.000 0.975 7 F CB 1.897 40.964 39.000 0.111 0.000 1.146 7 F HN -0.021 nan 8.300 nan 0.000 0.444 8 V N 4.003 123.971 119.914 0.091 0.000 2.555 8 V HA 0.387 4.509 4.120 0.002 0.000 0.302 8 V C -1.243 174.971 176.094 0.200 0.000 1.038 8 V CA -1.120 61.246 62.300 0.111 0.000 0.887 8 V CB 1.922 33.754 31.823 0.015 0.000 0.991 8 V HN 0.634 nan 8.190 nan 0.000 0.434 9 Y N 3.178 123.573 120.300 0.159 0.000 2.446 9 Y HA 0.630 5.181 4.550 0.002 0.000 0.345 9 Y C -0.158 175.859 175.900 0.195 0.000 0.984 9 Y CA -0.387 57.856 58.100 0.238 0.000 1.058 9 Y CB 1.988 40.618 38.460 0.283 0.000 1.220 9 Y HN 0.622 nan 8.280 nan 0.000 0.455 10 Q N 5.157 124.913 119.800 -0.074 0.000 2.359 10 Q HA 0.395 4.736 4.340 0.002 0.000 0.274 10 Q C -2.056 173.961 176.000 0.029 0.000 1.074 10 Q CA -0.976 54.852 55.803 0.041 0.000 0.810 10 Q CB 3.297 32.027 28.738 -0.014 0.000 1.342 10 Q HN 0.622 nan 8.270 nan 0.000 0.427 11 F N 2.042 121.971 119.950 -0.034 0.000 2.539 11 F HA 0.465 4.994 4.527 0.002 0.000 0.328 11 F C -1.391 174.327 175.800 -0.137 0.000 1.148 11 F CA -0.593 57.312 58.000 -0.159 0.000 0.940 11 F CB 1.160 40.102 39.000 -0.097 0.000 1.194 11 F HN 0.275 nan 8.300 nan 0.000 0.438 12 K N 4.616 124.538 120.400 -0.796 0.000 2.394 12 K HA 0.592 4.913 4.320 0.002 0.000 0.260 12 K C -0.168 175.932 176.600 -0.833 0.000 0.967 12 K CA -0.847 55.048 56.287 -0.654 0.000 0.855 12 K CB 1.885 34.203 32.500 -0.305 0.000 1.101 12 K HN 0.824 nan 8.250 nan 0.000 0.433 13 G N 4.115 112.474 108.800 -0.735 0.000 2.428 13 G HA2 0.427 4.388 3.960 0.002 0.000 0.320 13 G HA3 0.427 4.388 3.960 0.002 0.000 0.320 13 G C -0.347 174.400 174.900 -0.255 0.000 1.098 13 G CA -0.519 44.299 45.100 -0.469 0.000 0.984 13 G HN 0.420 nan 8.290 nan 0.000 0.444 14 M N 1.371 120.851 119.600 -0.200 0.000 2.528 14 M HA 0.414 4.895 4.480 0.002 0.000 0.321 14 M C -0.761 175.352 176.300 -0.311 0.000 1.153 14 M CA -0.571 54.577 55.300 -0.253 0.000 0.951 14 M CB 2.609 35.050 32.600 -0.265 0.000 1.705 14 M HN 0.296 nan 8.290 nan 0.000 0.451 15 c N 1.910 120.217 118.600 -0.488 0.000 2.456 15 c HA 0.675 5.246 4.570 0.002 0.000 0.325 15 c C -1.131 172.363 174.090 -0.992 0.000 1.217 15 c CA -0.869 55.094 56.329 -0.609 0.000 1.687 15 c CB 0.671 42.867 42.510 -0.523 0.000 2.270 15 c HN 0.695 nan 8.230 nan 0.000 0.499 16 Y N 1.560 121.507 120.300 -0.588 0.000 2.331 16 Y HA 0.635 5.186 4.550 0.002 0.000 0.334 16 Y C -0.307 175.293 175.900 -0.500 0.000 0.960 16 Y CA -0.575 57.288 58.100 -0.394 0.000 1.130 16 Y CB 0.704 39.050 38.460 -0.189 0.000 1.164 16 Y HN 0.526 nan 8.280 nan 0.000 0.458 17 F N 1.291 121.328 119.950 0.144 0.000 2.482 17 F HA 0.720 5.249 4.527 0.002 0.000 0.331 17 F C 0.077 175.925 175.800 0.079 0.000 1.115 17 F CA -0.791 57.256 58.000 0.078 0.000 0.955 17 F CB 2.172 41.258 39.000 0.143 0.000 1.136 17 F HN 0.253 nan 8.300 nan 0.000 0.452 18 T N 2.508 117.180 114.554 0.196 0.000 2.912 18 T HA 0.296 4.647 4.350 0.002 0.000 0.299 18 T C -0.670 174.075 174.700 0.076 0.000 1.052 18 T CA -1.073 61.100 62.100 0.123 0.000 0.996 18 T CB 1.408 70.323 68.868 0.078 0.000 1.070 18 T HN 0.565 nan 8.240 nan 0.000 0.465 19 N N 2.200 120.940 118.700 0.067 0.000 2.667 19 N HA -0.221 4.520 4.740 0.002 0.000 0.263 19 N C 0.968 176.495 175.510 0.029 0.000 1.038 19 N CA 1.583 54.658 53.050 0.042 0.000 0.749 19 N CB -1.042 37.460 38.487 0.025 0.000 0.892 19 N HN 1.331 nan 8.380 nan 0.000 0.546 20 G N 0.434 109.268 108.800 0.056 0.000 2.629 20 G HA2 -0.433 3.529 3.960 0.002 0.000 0.313 20 G HA3 -0.433 3.529 3.960 0.002 0.000 0.313 20 G C 0.834 175.625 174.900 -0.182 0.000 1.217 20 G CA 1.159 46.280 45.100 0.034 0.000 0.994 20 G HN 0.476 nan 8.290 nan 0.000 0.549 21 T N 1.067 115.517 114.554 -0.174 0.000 3.069 21 T HA 0.295 4.646 4.350 0.002 0.000 0.252 21 T C 1.679 176.321 174.700 -0.097 0.000 1.053 21 T CA 1.179 63.133 62.100 -0.243 0.000 0.964 21 T CB 0.618 69.390 68.868 -0.161 0.000 1.005 21 T HN 0.615 nan 8.240 nan 0.000 0.532 22 E N 1.992 122.162 120.200 -0.050 0.000 2.049 22 E HA -0.148 4.204 4.350 0.002 0.000 0.198 22 E C 0.361 176.955 176.600 -0.009 0.000 1.007 22 E CA 0.980 57.369 56.400 -0.018 0.000 0.809 22 E CB 0.228 29.925 29.700 -0.005 0.000 0.749 22 E HN 0.443 nan 8.360 nan 0.000 0.450 23 R N 0.124 120.624 120.500 0.000 0.000 2.437 23 R HA 0.490 4.832 4.340 0.002 0.000 0.310 23 R C -1.304 175.010 176.300 0.025 0.000 0.955 23 R CA -0.640 55.466 56.100 0.010 0.000 0.851 23 R CB 2.489 32.798 30.300 0.014 0.000 1.161 23 R HN -0.095 nan 8.270 nan 0.000 0.446 24 V N 2.860 122.779 119.914 0.009 0.000 2.760 24 V HA 0.582 4.704 4.120 0.002 0.000 0.309 24 V C -0.405 175.665 176.094 -0.040 0.000 1.077 24 V CA -0.897 61.391 62.300 -0.020 0.000 0.910 24 V CB 2.182 34.026 31.823 0.035 0.000 1.008 24 V HN 0.731 nan 8.190 nan 0.000 0.424 25 R N 3.493 123.948 120.500 -0.075 0.000 2.668 25 R HA 0.824 5.166 4.340 0.002 0.000 0.272 25 R C -2.139 174.189 176.300 0.047 0.000 1.019 25 R CA -0.632 55.464 56.100 -0.006 0.000 0.894 25 R CB 2.214 32.507 30.300 -0.011 0.000 1.228 25 R HN 0.716 nan 8.270 nan 0.000 0.460 26 L N 0.657 121.929 121.223 0.081 0.000 2.388 26 L HA 0.836 5.177 4.340 0.002 0.000 0.264 26 L C -1.615 175.355 176.870 0.167 0.000 0.998 26 L CA -0.781 54.127 54.840 0.112 0.000 0.817 26 L CB 2.400 44.502 42.059 0.072 0.000 1.338 26 L HN 0.269 nan 8.230 nan 0.000 0.414 27 V N 1.099 121.130 119.914 0.194 0.000 2.567 27 V HA 0.594 4.716 4.120 0.002 0.000 0.298 27 V C -0.192 175.966 176.094 0.107 0.000 1.047 27 V CA 0.045 62.446 62.300 0.167 0.000 0.880 27 V CB 2.059 33.988 31.823 0.175 0.000 1.009 27 V HN 1.034 nan 8.190 nan 0.000 0.429 28 T N 2.619 117.263 114.554 0.150 0.000 2.795 28 T HA 0.755 5.106 4.350 0.002 0.000 0.282 28 T C -0.375 174.397 174.700 0.119 0.000 0.980 28 T CA -0.828 61.305 62.100 0.054 0.000 1.012 28 T CB 1.243 70.261 68.868 0.250 0.000 0.936 28 T HN 0.607 nan 8.240 nan 0.000 0.457 29 R N 2.048 122.485 120.500 -0.105 0.000 2.480 29 R HA 0.415 4.756 4.340 0.002 0.000 0.306 29 R C -1.427 174.817 176.300 -0.093 0.000 0.958 29 R CA -0.797 55.305 56.100 0.005 0.000 0.861 29 R CB 1.467 31.747 30.300 -0.034 0.000 1.171 29 R HN 0.621 nan 8.270 nan 0.000 0.445 30 Y N 3.300 123.622 120.300 0.037 0.000 2.385 30 Y HA 0.412 4.964 4.550 0.002 0.000 0.341 30 Y C 0.149 175.889 175.900 -0.268 0.000 0.965 30 Y CA -0.653 57.396 58.100 -0.085 0.000 1.180 30 Y CB 0.931 39.268 38.460 -0.206 0.000 1.139 30 Y HN 0.355 nan 8.280 nan 0.000 0.502 31 I N 4.052 124.564 120.570 -0.096 0.000 2.433 31 I HA 0.213 4.384 4.170 0.002 0.000 0.292 31 I C -1.171 174.970 176.117 0.041 0.000 1.001 31 I CA -1.112 60.210 61.300 0.037 0.000 1.119 31 I CB 1.461 39.450 38.000 -0.018 0.000 1.289 31 I HN 0.431 nan 8.210 nan 0.000 0.438 32 Y N 7.076 127.480 120.300 0.173 0.000 2.369 32 Y HA 0.384 4.936 4.550 0.002 0.000 0.337 32 Y C 0.581 176.551 175.900 0.116 0.000 0.961 32 Y CA -0.593 57.586 58.100 0.133 0.000 1.186 32 Y CB 0.312 38.837 38.460 0.109 0.000 1.139 32 Y HN 0.853 nan 8.280 nan 0.000 0.494 33 N N 2.312 120.817 118.700 -0.325 0.000 2.213 33 N HA -0.342 4.400 4.740 0.002 0.000 0.179 33 N C 0.352 175.808 175.510 -0.089 0.000 0.626 33 N CA 1.815 54.708 53.050 -0.263 0.000 1.436 33 N CB -0.656 37.608 38.487 -0.371 0.000 1.439 33 N HN 0.669 nan 8.380 nan 0.000 0.407 34 R N 1.417 121.890 120.500 -0.046 0.000 2.508 34 R HA 0.172 4.514 4.340 0.002 0.000 0.300 34 R C -0.691 175.637 176.300 0.047 0.000 0.970 34 R CA -0.019 56.081 56.100 0.000 0.000 1.102 34 R CB 0.604 30.901 30.300 -0.005 0.000 1.246 34 R HN 0.403 nan 8.270 nan 0.000 0.539 35 E N 2.302 122.558 120.200 0.093 0.000 2.081 35 E HA 0.037 4.388 4.350 0.002 0.000 0.281 35 E C -0.946 175.792 176.600 0.230 0.000 0.986 35 E CA -0.170 56.326 56.400 0.160 0.000 0.796 35 E CB 0.902 30.726 29.700 0.206 0.000 1.085 35 E HN 0.046 nan 8.360 nan 0.000 0.398 36 E N 4.635 124.936 120.200 0.168 0.000 2.166 36 E HA -0.037 4.314 4.350 0.002 0.000 0.279 36 E C -0.170 176.565 176.600 0.224 0.000 1.095 36 E CA -0.139 56.355 56.400 0.157 0.000 0.888 36 E CB 0.341 30.096 29.700 0.092 0.000 1.041 36 E HN 0.677 nan 8.360 nan 0.000 0.414 37 Y N 3.368 123.780 120.300 0.186 0.000 2.481 37 Y HA 0.554 5.105 4.550 0.002 0.000 0.258 37 Y C -0.057 175.953 175.900 0.182 0.000 1.103 37 Y CA -0.077 58.123 58.100 0.165 0.000 1.287 37 Y CB 0.498 39.048 38.460 0.152 0.000 1.108 37 Y HN 0.346 nan 8.280 nan 0.000 0.529 38 A N 1.365 124.096 122.820 -0.148 0.000 2.594 38 A HA 0.874 5.196 4.320 0.002 0.000 0.295 38 A C -1.002 176.730 177.584 0.246 0.000 1.071 38 A CA -0.951 51.111 52.037 0.040 0.000 0.685 38 A CB 1.649 20.620 19.000 -0.048 0.000 1.285 38 A HN 0.511 nan 8.150 nan 0.000 0.405 39 R N -0.196 120.501 120.500 0.328 0.000 2.716 39 R HA 0.784 5.125 4.340 0.002 0.000 0.271 39 R C -1.981 174.514 176.300 0.325 0.000 1.028 39 R CA -0.701 55.621 56.100 0.371 0.000 0.883 39 R CB 1.081 31.497 30.300 0.193 0.000 1.250 39 R HN 0.955 nan 8.270 nan 0.000 0.465 40 F N 1.595 121.589 119.950 0.073 0.000 2.518 40 F HA 0.436 4.964 4.527 0.002 0.000 0.323 40 F C -1.401 174.345 175.800 -0.090 0.000 1.129 40 F CA -0.645 57.244 58.000 -0.186 0.000 0.920 40 F CB 2.059 40.706 39.000 -0.588 0.000 1.160 40 F HN 0.637 nan 8.300 nan 0.000 0.440 41 D N 3.322 123.321 120.400 -0.668 0.000 2.408 41 D HA 0.161 4.803 4.640 0.002 0.000 0.243 41 D C 0.805 176.731 176.300 -0.622 0.000 1.075 41 D CA -0.044 53.712 54.000 -0.407 0.000 0.832 41 D CB 2.124 42.760 40.800 -0.273 0.000 1.162 41 D HN 0.617 nan 8.370 nan 0.000 0.515 42 S N 2.700 118.254 115.700 -0.242 0.000 2.440 42 S HA -0.190 4.282 4.470 0.002 0.000 0.238 42 S C 1.056 175.570 174.600 -0.143 0.000 1.010 42 S CA 0.874 59.020 58.200 -0.089 0.000 0.972 42 S CB 0.085 63.342 63.200 0.095 0.000 0.774 42 S HN 0.420 nan 8.310 nan 0.000 0.501 43 D N 1.000 121.302 120.400 -0.162 0.000 2.234 43 D HA 0.083 4.724 4.640 0.002 0.000 0.205 43 D C 1.918 178.126 176.300 -0.153 0.000 0.962 43 D CA 0.561 54.485 54.000 -0.127 0.000 0.855 43 D CB -0.091 40.641 40.800 -0.114 0.000 0.951 43 D HN 0.391 nan 8.370 nan 0.000 0.500 44 V N -0.598 119.171 119.914 -0.241 0.000 2.500 44 V HA 0.170 4.291 4.120 0.002 0.000 0.243 44 V C 1.975 177.925 176.094 -0.240 0.000 1.039 44 V CA 1.278 63.443 62.300 -0.226 0.000 1.053 44 V CB -0.211 31.459 31.823 -0.256 0.000 0.695 44 V HN 0.355 nan 8.190 nan 0.000 0.463 45 G N 0.488 109.039 108.800 -0.414 0.000 2.195 45 G HA2 -0.191 3.770 3.960 0.002 0.000 0.246 45 G HA3 -0.191 3.770 3.960 0.002 0.000 0.246 45 G C 0.250 175.077 174.900 -0.120 0.000 0.984 45 G CA 0.486 45.447 45.100 -0.230 0.000 0.633 45 G HN 1.299 nan 8.290 nan 0.000 0.525 46 V N -3.651 116.088 119.914 -0.292 0.000 3.159 46 V HA 0.819 4.941 4.120 0.002 0.000 0.308 46 V C -0.060 176.036 176.094 0.003 0.000 1.190 46 V CA -2.415 59.917 62.300 0.053 0.000 1.037 46 V CB 1.322 33.208 31.823 0.106 0.000 1.060 46 V HN 0.359 nan 8.190 nan 0.000 0.437 47 Y N 1.601 122.087 120.300 0.309 0.000 2.411 47 Y HA 0.690 5.241 4.550 0.002 0.000 0.333 47 Y C 0.850 176.838 175.900 0.146 0.000 1.186 47 Y CA 0.145 58.429 58.100 0.307 0.000 1.381 47 Y CB 0.719 39.414 38.460 0.392 0.000 1.273 47 Y HN 0.467 nan 8.280 nan 0.000 0.546 48 R N 1.551 122.206 120.500 0.257 0.000 2.686 48 R HA 0.639 4.980 4.340 0.002 0.000 0.283 48 R C -0.962 175.427 176.300 0.148 0.000 0.978 48 R CA -1.267 54.921 56.100 0.147 0.000 0.897 48 R CB 1.889 32.228 30.300 0.064 0.000 1.192 48 R HN 0.738 nan 8.270 nan 0.000 0.457 49 A N 1.944 124.829 122.820 0.108 0.000 2.409 49 A HA 0.331 4.653 4.320 0.002 0.000 0.262 49 A C 0.916 178.560 177.584 0.101 0.000 1.113 49 A CA -0.373 51.727 52.037 0.107 0.000 0.790 49 A CB 0.538 19.584 19.000 0.077 0.000 1.046 49 A HN 0.482 nan 8.150 nan 0.000 0.496 50 V N 1.967 121.956 119.914 0.124 0.000 2.949 50 V HA 0.074 4.195 4.120 0.002 0.000 0.245 50 V C 1.312 177.471 176.094 0.109 0.000 1.086 50 V CA 1.872 64.236 62.300 0.107 0.000 1.097 50 V CB -0.421 31.471 31.823 0.114 0.000 0.762 50 V HN 1.058 nan 8.190 nan 0.000 0.470 51 T N -3.913 110.727 114.554 0.143 0.000 2.864 51 T HA 0.435 4.786 4.350 0.002 0.000 0.289 51 T C -2.483 172.278 174.700 0.102 0.000 1.082 51 T CA -1.657 60.516 62.100 0.122 0.000 1.009 51 T CB 1.570 70.528 68.868 0.151 0.000 1.234 51 T HN -0.153 nan 8.240 nan 0.000 0.526 52 P HA 0.095 nan 4.420 nan 0.000 0.223 52 P C 1.343 178.651 177.300 0.014 0.000 1.144 52 P CA 0.690 63.811 63.100 0.034 0.000 0.783 52 P CB -0.043 31.670 31.700 0.021 0.000 0.771 53 L N -2.151 119.087 121.223 0.026 0.000 2.395 53 L HA 0.045 4.386 4.340 0.002 0.000 0.218 53 L C 2.261 179.132 176.870 0.001 0.000 1.130 53 L CA 1.075 55.873 54.840 -0.070 0.000 0.826 53 L CB -0.809 41.136 42.059 -0.189 0.000 0.941 53 L HN 0.081 nan 8.230 nan 0.000 0.451 54 G N -0.102 108.803 108.800 0.175 0.000 2.603 54 G HA2 -0.030 3.931 3.960 0.002 0.000 0.214 54 G HA3 -0.030 3.931 3.960 0.002 0.000 0.214 54 G C -0.936 173.987 174.900 0.037 0.000 1.140 54 G CA 0.047 45.288 45.100 0.236 0.000 0.800 54 G HN 0.270 nan 8.290 nan 0.000 0.533 55 P HA -0.124 nan 4.420 nan 0.000 0.216 55 P C -1.333 175.911 177.300 -0.093 0.000 1.157 55 P CA 1.638 64.719 63.100 -0.032 0.000 0.880 55 P CB -0.653 31.033 31.700 -0.023 0.000 0.791 56 P HA -0.143 nan 4.420 nan 0.000 0.216 56 P C 1.352 178.470 177.300 -0.305 0.000 1.150 56 P CA 1.965 64.957 63.100 -0.180 0.000 0.837 56 P CB -0.558 31.033 31.700 -0.182 0.000 0.786 57 A N 0.021 122.587 122.820 -0.424 0.000 1.843 57 A HA 0.043 4.364 4.320 0.002 0.000 0.213 57 A C 2.336 179.322 177.584 -0.996 0.000 1.202 57 A CA 1.708 53.141 52.037 -1.007 0.000 0.607 57 A CB -1.598 16.764 19.000 -1.064 0.000 0.847 57 A HN 0.150 nan 8.150 nan 0.000 0.445 58 A N -0.162 122.401 122.820 -0.429 0.000 1.940 58 A HA -0.212 4.110 4.320 0.002 0.000 0.219 58 A C 1.914 179.459 177.584 -0.064 0.000 1.176 58 A CA 1.874 53.852 52.037 -0.100 0.000 0.631 58 A CB -0.556 18.480 19.000 0.061 0.000 0.814 58 A HN 0.658 nan 8.150 nan 0.000 0.446 59 E N -1.837 118.302 120.200 -0.101 0.000 2.047 59 E HA -0.183 4.168 4.350 0.002 0.000 0.191 59 E C 1.941 178.531 176.600 -0.016 0.000 0.987 59 E CA 1.381 57.761 56.400 -0.034 0.000 0.799 59 E CB -0.311 29.369 29.700 -0.034 0.000 0.752 59 E HN 0.758 nan 8.360 nan 0.000 0.449 60 Y N 0.200 120.349 120.300 -0.251 0.000 2.181 60 Y HA -0.226 4.325 4.550 0.002 0.000 0.288 60 Y C 1.688 177.547 175.900 -0.070 0.000 1.146 60 Y CA 1.312 59.288 58.100 -0.207 0.000 1.164 60 Y CB -0.242 38.018 38.460 -0.333 0.000 0.982 60 Y HN 0.144 nan 8.280 nan 0.000 0.515 61 W N 0.373 121.474 121.300 -0.332 0.000 2.436 61 W HA -0.061 4.601 4.660 0.002 0.000 0.284 61 W C 2.047 178.383 176.519 -0.306 0.000 1.225 61 W CA 1.132 58.145 57.345 -0.553 0.000 1.271 61 W CB -1.486 27.385 29.460 -0.982 0.000 1.114 61 W HN 0.225 nan 8.180 nan 0.000 0.559 62 N N 0.069 118.828 118.700 0.097 0.000 2.396 62 N HA -0.132 4.609 4.740 0.002 0.000 0.180 62 N C 1.796 177.349 175.510 0.072 0.000 1.028 62 N CA 1.372 54.524 53.050 0.170 0.000 0.893 62 N CB -0.114 38.482 38.487 0.182 0.000 0.967 62 N HN -0.043 nan 8.380 nan 0.000 0.440 63 S N -0.154 115.546 115.700 0.000 0.000 2.562 63 S HA 0.012 4.484 4.470 0.002 0.000 0.221 63 S C 0.432 174.999 174.600 -0.054 0.000 0.975 63 S CA 0.007 58.199 58.200 -0.014 0.000 0.918 63 S CB 0.117 63.318 63.200 0.000 0.000 0.772 63 S HN 0.196 nan 8.310 nan 0.000 0.531 64 Q N 1.622 121.358 119.800 -0.107 0.000 2.456 64 Q HA 0.309 4.651 4.340 0.002 0.000 0.234 64 Q C 0.707 176.682 176.000 -0.043 0.000 1.061 64 Q CA -0.572 55.162 55.803 -0.115 0.000 0.896 64 Q CB 1.300 29.910 28.738 -0.214 0.000 1.233 64 Q HN 0.171 nan 8.270 nan 0.000 0.506 65 K N 2.620 123.010 120.400 -0.018 0.000 2.044 65 K HA -0.249 4.072 4.320 0.002 0.000 0.210 65 K C 0.778 177.377 176.600 -0.002 0.000 1.049 65 K CA 1.925 58.214 56.287 0.004 0.000 0.927 65 K CB 0.431 32.935 32.500 0.006 0.000 0.713 65 K HN 0.492 nan 8.250 nan 0.000 0.443 66 E N 0.203 120.392 120.200 -0.018 0.000 2.051 66 E HA -0.119 4.232 4.350 0.002 0.000 0.192 66 E C 2.056 178.635 176.600 -0.036 0.000 0.991 66 E CA 1.074 57.460 56.400 -0.024 0.000 0.799 66 E CB -0.286 29.397 29.700 -0.027 0.000 0.748 66 E HN 0.059 nan 8.360 nan 0.000 0.449 67 V N 1.021 120.902 119.914 -0.055 0.000 2.287 67 V HA -0.242 3.879 4.120 0.002 0.000 0.248 67 V C 2.299 178.376 176.094 -0.028 0.000 1.053 67 V CA 1.590 63.845 62.300 -0.076 0.000 1.027 67 V CB -0.461 31.275 31.823 -0.145 0.000 0.646 67 V HN 0.288 nan 8.190 nan 0.000 0.447 68 L N -0.249 120.990 121.223 0.028 0.000 2.046 68 L HA -0.212 4.129 4.340 0.002 0.000 0.208 68 L C 2.700 179.575 176.870 0.008 0.000 1.077 68 L CA 1.889 56.783 54.840 0.090 0.000 0.747 68 L CB -0.297 41.845 42.059 0.138 0.000 0.896 68 L HN 0.442 nan 8.230 nan 0.000 0.432 69 E N -0.648 119.555 120.200 0.005 0.000 2.106 69 E HA -0.269 4.082 4.350 0.002 0.000 0.192 69 E C 2.175 178.753 176.600 -0.037 0.000 0.984 69 E CA 0.826 57.224 56.400 -0.004 0.000 0.806 69 E CB -0.090 29.612 29.700 0.004 0.000 0.750 69 E HN 0.421 nan 8.360 nan 0.000 0.458 70 R N 0.748 121.217 120.500 -0.053 0.000 2.075 70 R HA -0.111 4.230 4.340 0.002 0.000 0.232 70 R C 2.135 178.367 176.300 -0.113 0.000 1.126 70 R CA 1.739 57.798 56.100 -0.067 0.000 0.963 70 R CB -0.126 30.134 30.300 -0.065 0.000 0.858 70 R HN 0.060 nan 8.270 nan 0.000 0.435 71 T N 0.528 114.965 114.554 -0.195 0.000 2.708 71 T HA -0.088 4.263 4.350 0.002 0.000 0.266 71 T C 1.788 176.234 174.700 -0.423 0.000 1.037 71 T CA 1.377 63.234 62.100 -0.406 0.000 1.146 71 T CB -0.162 68.249 68.868 -0.762 0.000 0.865 71 T HN 0.352 nan 8.240 nan 0.000 0.435 72 R N 1.072 121.403 120.500 -0.281 0.000 2.096 72 R HA 0.066 4.408 4.340 0.002 0.000 0.235 72 R C 2.628 178.930 176.300 0.004 0.000 1.127 72 R CA 1.196 57.283 56.100 -0.023 0.000 0.968 72 R CB -0.361 29.989 30.300 0.085 0.000 0.861 72 R HN 0.343 nan 8.270 nan 0.000 0.440 73 A N 1.001 123.805 122.820 -0.027 0.000 2.168 73 A HA -0.097 4.224 4.320 0.002 0.000 0.215 73 A C 1.515 179.100 177.584 0.001 0.000 1.152 73 A CA 0.774 52.809 52.037 -0.003 0.000 0.716 73 A CB -0.146 18.848 19.000 -0.009 0.000 0.794 73 A HN 0.301 nan 8.150 nan 0.000 0.465 74 E N -0.689 119.499 120.200 -0.020 0.000 2.347 74 E HA -0.119 4.232 4.350 0.002 0.000 0.196 74 E C 1.620 178.245 176.600 0.042 0.000 1.008 74 E CA 0.471 56.871 56.400 0.001 0.000 0.852 74 E CB -0.161 29.527 29.700 -0.021 0.000 0.783 74 E HN 0.549 nan 8.360 nan 0.000 0.505 75 L N 1.191 122.446 121.223 0.053 0.000 2.131 75 L HA -0.184 4.158 4.340 0.002 0.000 0.210 75 L C 1.409 178.336 176.870 0.094 0.000 1.092 75 L CA 1.767 56.651 54.840 0.074 0.000 0.759 75 L CB 0.018 42.122 42.059 0.075 0.000 0.903 75 L HN -0.002 nan 8.230 nan 0.000 0.435 76 D N -1.653 118.796 120.400 0.082 0.000 2.320 76 D HA -0.060 4.582 4.640 0.002 0.000 0.228 76 D C 2.039 178.409 176.300 0.115 0.000 0.978 76 D CA 1.757 55.816 54.000 0.098 0.000 0.905 76 D CB -0.261 40.582 40.800 0.071 0.000 1.051 76 D HN 0.430 nan 8.370 nan 0.000 0.471 77 T N -0.879 113.712 114.554 0.062 0.000 2.929 77 T HA -0.037 4.314 4.350 0.002 0.000 0.271 77 T C 1.929 176.643 174.700 0.023 0.000 1.085 77 T CA 0.916 63.022 62.100 0.010 0.000 1.125 77 T CB -0.151 68.695 68.868 -0.037 0.000 0.874 77 T HN -0.057 nan 8.240 nan 0.000 0.494 78 V N -0.315 119.652 119.914 0.089 0.000 3.097 78 V HA 0.091 4.212 4.120 0.002 0.000 0.223 78 V C 2.923 179.147 176.094 0.217 0.000 1.199 78 V CA 0.325 62.699 62.300 0.123 0.000 1.260 78 V CB -0.684 31.186 31.823 0.078 0.000 1.155 78 V HN 0.485 nan 8.190 nan 0.000 0.509 79 c N 0.789 119.512 118.600 0.206 0.000 2.418 79 c HA -0.140 4.432 4.570 0.002 0.000 0.280 79 c C 2.940 177.316 174.090 0.477 0.000 1.223 79 c CA 1.244 57.777 56.329 0.340 0.000 1.736 79 c CB -1.166 41.435 42.510 0.151 0.000 2.056 79 c HN 0.469 nan 8.230 nan 0.000 0.459 80 R N -0.378 120.317 120.500 0.326 0.000 2.081 80 R HA -0.150 4.191 4.340 0.002 0.000 0.235 80 R C 2.131 178.569 176.300 0.230 0.000 1.131 80 R CA 1.907 58.164 56.100 0.262 0.000 0.960 80 R CB -0.758 29.642 30.300 0.166 0.000 0.856 80 R HN 0.728 nan 8.270 nan 0.000 0.436 81 H N 1.132 120.283 119.070 0.134 0.000 2.319 81 H HA -0.081 4.476 4.556 0.002 0.000 0.299 81 H C 1.659 177.042 175.328 0.093 0.000 1.092 81 H CA 2.060 58.165 56.048 0.095 0.000 1.302 81 H CB 0.009 29.815 29.762 0.073 0.000 1.373 81 H HN 0.089 nan 8.280 nan 0.000 0.497 82 N N -0.603 118.231 118.700 0.222 0.000 2.331 82 N HA -0.148 4.593 4.740 0.002 0.000 0.180 82 N C 1.472 176.987 175.510 0.010 0.000 1.019 82 N CA 0.916 54.039 53.050 0.123 0.000 0.881 82 N CB -0.538 38.068 38.487 0.199 0.000 0.972 82 N HN 0.471 nan 8.380 nan 0.000 0.435 83 Y N 1.859 122.090 120.300 -0.115 0.000 2.181 83 Y HA -0.185 4.366 4.550 0.002 0.000 0.288 83 Y C 2.139 177.901 175.900 -0.229 0.000 1.146 83 Y CA 1.520 59.411 58.100 -0.349 0.000 1.164 83 Y CB 0.065 38.204 38.460 -0.535 0.000 0.982 83 Y HN 0.011 nan 8.280 nan 0.000 0.515 84 Q N 0.200 119.990 119.800 -0.017 0.000 2.135 84 Q HA -0.174 4.168 4.340 0.002 0.000 0.204 84 Q C 2.338 178.245 176.000 -0.155 0.000 0.981 84 Q CA 1.695 57.454 55.803 -0.073 0.000 0.856 84 Q CB -0.538 28.151 28.738 -0.082 0.000 0.902 84 Q HN 0.568 nan 8.270 nan 0.000 0.425 85 L N 0.587 121.705 121.223 -0.174 0.000 2.156 85 L HA -0.128 4.213 4.340 0.002 0.000 0.208 85 L C 2.221 178.989 176.870 -0.170 0.000 1.095 85 L CA 0.748 55.497 54.840 -0.153 0.000 0.770 85 L CB -0.285 41.703 42.059 -0.119 0.000 0.914 85 L HN 0.093 nan 8.230 nan 0.000 0.439 86 E N 0.114 120.167 120.200 -0.245 0.000 2.107 86 E HA -0.169 4.182 4.350 0.002 0.000 0.191 86 E C 2.180 178.604 176.600 -0.293 0.000 0.982 86 E CA 0.822 57.055 56.400 -0.279 0.000 0.809 86 E CB -0.238 29.209 29.700 -0.421 0.000 0.756 86 E HN 0.246 nan 8.360 nan 0.000 0.459 87 L N 1.796 122.800 121.223 -0.365 0.000 2.187 87 L HA -0.165 4.176 4.340 0.002 0.000 0.213 87 L C 2.190 178.974 176.870 -0.143 0.000 1.100 87 L CA 1.644 56.328 54.840 -0.260 0.000 0.765 87 L CB -0.215 41.725 42.059 -0.198 0.000 0.904 87 L HN 0.107 nan 8.230 nan 0.000 0.437 88 R N -2.804 117.618 120.500 -0.130 0.000 2.362 88 R HA 0.164 4.505 4.340 0.002 0.000 0.227 88 R C 0.936 177.181 176.300 -0.092 0.000 0.905 88 R CA 0.881 56.925 56.100 -0.093 0.000 1.067 88 R CB -0.263 29.988 30.300 -0.080 0.000 1.078 88 R HN 0.436 nan 8.270 nan 0.000 0.516 89 T N -3.115 111.372 114.554 -0.112 0.000 3.349 89 T HA 0.095 4.446 4.350 0.002 0.000 0.169 89 T C 1.733 176.366 174.700 -0.112 0.000 0.938 89 T CA 0.519 62.547 62.100 -0.120 0.000 1.017 89 T CB -0.304 68.475 68.868 -0.148 0.000 1.476 89 T HN -0.099 nan 8.240 nan 0.000 0.327 90 T N 3.151 117.631 114.554 -0.124 0.000 2.624 90 T HA -0.023 4.328 4.350 0.002 0.000 0.268 90 T C 1.855 176.598 174.700 0.072 0.000 1.041 90 T CA 1.841 63.914 62.100 -0.044 0.000 1.159 90 T CB -0.882 68.003 68.868 0.028 0.000 0.863 90 T HN 0.275 nan 8.240 nan 0.000 0.434 91 L N 0.778 121.995 121.223 -0.009 0.000 2.549 91 L HA -0.051 4.290 4.340 0.002 0.000 0.230 91 L C 2.382 179.272 176.870 0.033 0.000 1.162 91 L CA 0.745 55.587 54.840 0.003 0.000 0.834 91 L CB -0.361 41.625 42.059 -0.121 0.000 0.947 91 L HN 0.240 nan 8.230 nan 0.000 0.452 92 Q N -0.688 119.127 119.800 0.025 0.000 2.317 92 Q HA 0.110 4.451 4.340 0.002 0.000 0.220 92 Q C 0.667 176.710 176.000 0.071 0.000 0.873 92 Q CA 0.005 55.827 55.803 0.031 0.000 0.936 92 Q CB 0.299 29.033 28.738 -0.007 0.000 1.105 92 Q HN 0.351 nan 8.270 nan 0.000 0.520 93 R N 1.614 122.176 120.500 0.104 0.000 2.458 93 R HA 0.086 4.428 4.340 0.002 0.000 0.303 93 R C -0.728 175.741 176.300 0.281 0.000 1.013 93 R CA 0.344 56.524 56.100 0.132 0.000 1.026 93 R CB 0.332 30.662 30.300 0.050 0.000 0.948 93 R HN -0.251 nan 8.270 nan 0.000 0.417 94 R N 3.217 123.846 120.500 0.215 0.000 2.502 94 R HA 0.353 4.694 4.340 0.002 0.000 0.298 94 R C -1.708 174.727 176.300 0.225 0.000 1.018 94 R CA -0.512 55.746 56.100 0.262 0.000 0.899 94 R CB 2.083 32.490 30.300 0.179 0.000 1.181 94 R HN 0.363 nan 8.270 nan 0.000 0.444 95 V N 3.646 123.732 119.914 0.287 0.000 2.443 95 V HA 0.357 4.478 4.120 0.002 0.000 0.293 95 V C -0.194 175.964 176.094 0.107 0.000 1.021 95 V CA -0.957 61.453 62.300 0.183 0.000 0.848 95 V CB 1.757 33.697 31.823 0.196 0.000 0.998 95 V HN 0.690 nan 8.190 nan 0.000 0.424 96 E N 6.719 126.951 120.200 0.053 0.000 2.344 96 E HA 0.193 4.544 4.350 0.002 0.000 0.270 96 E C -2.279 174.307 176.600 -0.022 0.000 1.021 96 E CA -1.394 54.991 56.400 -0.024 0.000 0.887 96 E CB 0.764 30.471 29.700 0.011 0.000 0.997 96 E HN 0.459 nan 8.360 nan 0.000 0.429 97 P HA -0.004 nan 4.420 nan 0.000 0.271 97 P C -0.653 176.662 177.300 0.025 0.000 1.218 97 P CA -0.210 62.909 63.100 0.031 0.000 0.780 97 P CB 0.754 32.375 31.700 -0.131 0.000 0.901 98 T N 2.300 116.895 114.554 0.069 0.000 2.733 98 T HA 0.287 4.639 4.350 0.002 0.000 0.294 98 T C 0.107 174.830 174.700 0.038 0.000 0.956 98 T CA -0.319 61.806 62.100 0.042 0.000 0.987 98 T CB 0.328 69.224 68.868 0.047 0.000 0.920 98 T HN 0.094 nan 8.240 nan 0.000 0.470 99 V N 4.457 124.377 119.914 0.010 0.000 2.394 99 V HA 0.565 4.686 4.120 0.002 0.000 0.282 99 V C 0.417 176.518 176.094 0.012 0.000 1.031 99 V CA -0.504 61.794 62.300 -0.004 0.000 0.881 99 V CB 1.531 33.328 31.823 -0.043 0.000 0.982 99 V HN 0.901 nan 8.190 nan 0.000 0.451 100 T N 5.873 120.440 114.554 0.022 0.000 2.912 100 T HA 0.665 5.016 4.350 0.002 0.000 0.299 100 T C -0.666 174.070 174.700 0.060 0.000 1.052 100 T CA -0.300 61.829 62.100 0.048 0.000 0.996 100 T CB 1.552 70.452 68.868 0.053 0.000 1.070 100 T HN 0.402 nan 8.240 nan 0.000 0.465 101 I N 2.988 123.620 120.570 0.105 0.000 2.436 101 I HA 0.579 4.750 4.170 0.002 0.000 0.289 101 I C -0.139 176.046 176.117 0.114 0.000 1.010 101 I CA -0.636 60.746 61.300 0.137 0.000 1.098 101 I CB 1.897 40.039 38.000 0.236 0.000 1.266 101 I HN 0.705 nan 8.210 nan 0.000 0.434 102 S N 5.295 121.013 115.700 0.031 0.000 2.546 102 S HA 0.697 5.169 4.470 0.002 0.000 0.274 102 S C -2.893 171.630 174.600 -0.128 0.000 1.121 102 S CA -1.410 56.791 58.200 0.001 0.000 0.887 102 S CB 2.109 65.332 63.200 0.037 0.000 1.094 102 S HN 0.190 nan 8.310 nan 0.000 0.474 115 L N 1.532 122.492 121.223 -0.439 0.000 2.333 115 L HA 0.686 5.027 4.340 0.002 0.000 0.280 115 L C -0.736 176.017 176.870 -0.195 0.000 1.004 115 L CA -0.556 53.978 54.840 -0.510 0.000 0.820 115 L CB 1.789 43.292 42.059 -0.927 0.000 1.247 115 L HN -0.216 nan 8.230 nan 0.000 0.416 116 V N 3.923 123.827 119.914 -0.018 0.000 2.417 116 V HA 0.333 4.454 4.120 0.002 0.000 0.291 116 V C -0.343 175.907 176.094 0.260 0.000 1.024 116 V CA -0.699 61.694 62.300 0.156 0.000 0.861 116 V CB 1.543 33.402 31.823 0.059 0.000 0.985 116 V HN 0.886 nan 8.190 nan 0.000 0.436 117 c N 5.170 123.964 118.600 0.324 0.000 2.239 117 c HA 0.588 5.160 4.570 0.002 0.000 0.325 117 c C 0.719 174.835 174.090 0.043 0.000 1.231 117 c CA -0.325 56.048 56.329 0.074 0.000 1.652 117 c CB -0.540 41.779 42.510 -0.320 0.000 2.284 117 c HN 0.894 nan 8.230 nan 0.000 0.499 118 S N 4.621 120.349 115.700 0.046 0.000 2.430 118 S HA 0.419 4.890 4.470 0.002 0.000 0.289 118 S C -0.275 174.360 174.600 0.058 0.000 1.143 118 S CA -0.432 57.803 58.200 0.059 0.000 1.067 118 S CB 1.048 64.284 63.200 0.060 0.000 0.964 118 S HN 0.662 nan 8.310 nan 0.000 0.485 119 V N 4.560 124.533 119.914 0.099 0.000 2.275 119 V HA 0.401 4.523 4.120 0.002 0.000 0.272 119 V C 0.522 176.792 176.094 0.293 0.000 1.028 119 V CA -0.676 61.713 62.300 0.148 0.000 0.810 119 V CB 0.529 32.416 31.823 0.105 0.000 1.043 119 V HN 0.974 nan 8.190 nan 0.000 0.453 120 T N 0.030 114.713 114.554 0.215 0.000 2.950 120 T HA 0.525 4.876 4.350 0.002 0.000 0.288 120 T C -0.346 174.448 174.700 0.157 0.000 1.035 120 T CA -0.635 61.560 62.100 0.160 0.000 1.028 120 T CB 1.543 70.456 68.868 0.075 0.000 1.109 120 T HN 0.550 nan 8.240 nan 0.000 0.514 121 D N 1.105 121.514 120.400 0.015 0.000 3.038 121 D HA -0.134 4.508 4.640 0.002 0.000 0.229 121 D C -0.513 175.844 176.300 0.094 0.000 1.182 121 D CA 1.084 55.082 54.000 -0.004 0.000 0.852 121 D CB -1.436 39.380 40.800 0.026 0.000 0.932 121 D HN 0.634 nan 8.370 nan 0.000 0.406 122 F N -0.894 119.116 119.950 0.100 0.000 2.620 122 F HA 0.805 5.333 4.527 0.002 0.000 0.320 122 F C -1.042 174.964 175.800 0.343 0.000 1.069 122 F CA -1.487 56.550 58.000 0.062 0.000 0.953 122 F CB 1.692 40.570 39.000 -0.203 0.000 1.322 122 F HN -0.043 nan 8.300 nan 0.000 0.479 123 Y N 1.292 121.897 120.300 0.507 0.000 2.474 123 Y HA 0.522 5.073 4.550 0.002 0.000 0.326 123 Y C -3.016 173.236 175.900 0.587 0.000 1.160 123 Y CA -1.995 56.448 58.100 0.571 0.000 1.056 123 Y CB 2.424 41.103 38.460 0.366 0.000 1.330 123 Y HN 0.458 nan 8.280 nan 0.000 0.447 124 P HA 0.239 nan 4.420 nan 0.000 0.288 124 P C -0.111 177.158 177.300 -0.052 0.000 1.291 124 P CA 0.832 63.603 63.100 -0.548 0.000 0.766 124 P CB 0.616 32.086 31.700 -0.383 0.000 1.242 125 A N -1.243 121.376 122.820 -0.334 0.000 1.930 125 A HA -0.160 4.161 4.320 0.002 0.000 0.217 125 A C 1.278 178.740 177.584 -0.203 0.000 1.175 125 A CA 0.936 52.634 52.037 -0.566 0.000 0.627 125 A CB -1.297 17.211 19.000 -0.821 0.000 0.815 125 A HN 0.613 nan 8.150 nan 0.000 0.443 126 Q N 0.316 120.000 119.800 -0.194 0.000 2.262 126 Q HA 0.267 4.608 4.340 0.002 0.000 0.298 126 Q C -1.097 174.799 176.000 -0.173 0.000 1.083 126 Q CA 0.328 56.025 55.803 -0.177 0.000 0.962 126 Q CB -0.109 28.512 28.738 -0.196 0.000 1.104 126 Q HN 0.589 nan 8.270 nan 0.000 0.376 127 I N 0.541 121.024 120.570 -0.144 0.000 2.984 127 I HA 0.521 4.692 4.170 0.002 0.000 0.303 127 I C -1.564 174.482 176.117 -0.118 0.000 1.381 127 I CA -0.896 60.301 61.300 -0.172 0.000 0.988 127 I CB 2.112 39.896 38.000 -0.359 0.000 1.307 127 I HN 0.467 nan 8.210 nan 0.000 0.460 128 K N 2.707 123.045 120.400 -0.103 0.000 2.578 128 K HA 0.804 5.125 4.320 0.002 0.000 0.250 128 K C -2.086 174.484 176.600 -0.050 0.000 0.955 128 K CA -0.563 55.691 56.287 -0.056 0.000 0.825 128 K CB 2.016 34.499 32.500 -0.027 0.000 1.151 128 K HN 0.642 nan 8.250 nan 0.000 0.432 129 V N 4.968 124.855 119.914 -0.045 0.000 2.444 129 V HA 0.595 4.716 4.120 0.002 0.000 0.294 129 V C -0.420 175.655 176.094 -0.033 0.000 1.022 129 V CA -0.906 61.358 62.300 -0.060 0.000 0.850 129 V CB 1.473 33.242 31.823 -0.090 0.000 0.992 129 V HN 0.689 nan 8.190 nan 0.000 0.426 130 R N 2.324 122.822 120.500 -0.003 0.000 2.795 130 R HA 0.468 4.809 4.340 0.002 0.000 0.275 130 R C -1.596 174.734 176.300 0.051 0.000 0.981 130 R CA -0.653 55.468 56.100 0.036 0.000 0.917 130 R CB 2.342 32.702 30.300 0.100 0.000 1.202 130 R HN 0.694 nan 8.270 nan 0.000 0.469 131 W N 1.436 122.756 121.300 0.034 0.000 2.496 131 W HA 0.502 5.163 4.660 0.002 0.000 0.327 131 W C -0.442 176.050 176.519 -0.045 0.000 1.086 131 W CA -0.325 57.080 57.345 0.101 0.000 1.222 131 W CB 1.063 30.556 29.460 0.056 0.000 1.304 131 W HN 0.294 nan 8.180 nan 0.000 0.547 132 F N 2.163 122.313 119.950 0.334 0.000 2.565 132 F HA 0.474 5.002 4.527 0.002 0.000 0.313 132 F C -0.056 175.856 175.800 0.187 0.000 1.091 132 F CA -1.347 56.732 58.000 0.132 0.000 0.915 132 F CB 2.026 40.990 39.000 -0.059 0.000 1.208 132 F HN 0.083 nan 8.300 nan 0.000 0.453 133 R N 2.811 123.420 120.500 0.181 0.000 2.360 133 R HA 0.337 4.678 4.340 0.002 0.000 0.318 133 R C -0.590 175.692 176.300 -0.031 0.000 0.950 133 R CA -0.387 55.666 56.100 -0.078 0.000 0.837 133 R CB 0.463 30.658 30.300 -0.175 0.000 1.165 133 R HN 0.794 nan 8.270 nan 0.000 0.458 134 N N 3.591 122.262 118.700 -0.049 0.000 2.714 134 N HA -0.210 4.532 4.740 0.002 0.000 0.253 134 N C -0.944 174.613 175.510 0.079 0.000 1.024 134 N CA 1.610 54.660 53.050 0.001 0.000 0.726 134 N CB -0.843 37.621 38.487 -0.037 0.000 0.908 134 N HN 0.868 nan 8.380 nan 0.000 0.542 135 D N -1.198 119.298 120.400 0.159 0.000 3.012 135 D HA -0.212 4.429 4.640 0.002 0.000 0.222 135 D C -0.379 176.117 176.300 0.328 0.000 1.167 135 D CA 1.320 55.445 54.000 0.208 0.000 0.854 135 D CB -0.794 40.066 40.800 0.101 0.000 1.107 135 D HN 0.668 nan 8.370 nan 0.000 0.421 136 Q N 0.005 119.993 119.800 0.314 0.000 2.310 136 Q HA 0.301 4.643 4.340 0.002 0.000 0.270 136 Q C -0.266 175.694 176.000 -0.066 0.000 1.025 136 Q CA -0.643 55.260 55.803 0.166 0.000 0.772 136 Q CB 2.147 30.916 28.738 0.052 0.000 1.253 136 Q HN 0.240 nan 8.270 nan 0.000 0.450 137 E N 2.755 122.665 120.200 -0.483 0.000 2.465 137 E HA -0.066 4.285 4.350 0.002 0.000 0.260 137 E C -0.524 175.815 176.600 -0.435 0.000 0.980 137 E CA 0.048 55.810 56.400 -1.063 0.000 0.927 137 E CB 0.696 29.783 29.700 -1.020 0.000 0.934 137 E HN 0.309 nan 8.360 nan 0.000 0.459 138 E N 3.090 123.096 120.200 -0.324 0.000 2.338 138 E HA 0.055 4.407 4.350 0.002 0.000 0.272 138 E C -0.051 176.481 176.600 -0.113 0.000 1.029 138 E CA 0.170 56.496 56.400 -0.122 0.000 0.872 138 E CB 1.577 31.269 29.700 -0.012 0.000 1.015 138 E HN 0.528 nan 8.360 nan 0.000 0.417 139 T N 0.370 114.877 114.554 -0.078 0.000 3.040 139 T HA 0.094 4.446 4.350 0.002 0.000 0.266 139 T C 0.357 175.034 174.700 -0.039 0.000 1.005 139 T CA 0.008 62.071 62.100 -0.061 0.000 0.906 139 T CB 0.389 69.222 68.868 -0.058 0.000 1.082 139 T HN 0.605 nan 8.240 nan 0.000 0.531 140 T N -2.379 112.153 114.554 -0.036 0.000 2.821 140 T HA 0.563 4.914 4.350 0.002 0.000 0.306 140 T C 0.783 175.459 174.700 -0.041 0.000 1.313 140 T CA -0.044 62.037 62.100 -0.032 0.000 1.012 140 T CB 1.502 70.352 68.868 -0.029 0.000 1.298 140 T HN 0.241 nan 8.240 nan 0.000 0.502 141 G N -0.135 108.638 108.800 -0.044 0.000 2.153 141 G HA2 -0.169 3.793 3.960 0.002 0.000 0.252 141 G HA3 -0.169 3.793 3.960 0.002 0.000 0.252 141 G C -0.051 174.801 174.900 -0.080 0.000 0.994 141 G CA 0.103 45.162 45.100 -0.067 0.000 0.698 141 G HN 1.307 nan 8.290 nan 0.000 0.521 142 V N 0.299 120.192 119.914 -0.035 0.000 2.384 142 V HA 0.705 4.827 4.120 0.002 0.000 0.287 142 V C 0.105 176.219 176.094 0.033 0.000 1.020 142 V CA -0.422 61.886 62.300 0.012 0.000 0.850 142 V CB 1.782 33.651 31.823 0.077 0.000 0.987 142 V HN 0.672 nan 8.190 nan 0.000 0.436 143 V N 4.897 124.838 119.914 0.046 0.000 2.531 143 V HA 0.754 4.875 4.120 0.002 0.000 0.301 143 V C -0.257 175.881 176.094 0.073 0.000 1.034 143 V CA 0.070 62.396 62.300 0.043 0.000 0.865 143 V CB 2.258 34.091 31.823 0.016 0.000 0.995 143 V HN 0.897 nan 8.190 nan 0.000 0.424 144 S N 4.384 120.124 115.700 0.065 0.000 2.578 144 S HA 0.753 5.224 4.470 0.002 0.000 0.301 144 S C 0.095 174.728 174.600 0.055 0.000 1.091 144 S CA 0.126 58.369 58.200 0.071 0.000 1.032 144 S CB 1.670 64.910 63.200 0.066 0.000 1.064 144 S HN 1.293 nan 8.310 nan 0.000 0.508 145 T N 2.113 116.703 114.554 0.061 0.000 2.849 145 T HA 0.594 4.946 4.350 0.002 0.000 0.284 145 T C -2.629 172.103 174.700 0.054 0.000 1.004 145 T CA -1.405 60.726 62.100 0.053 0.000 1.021 145 T CB 0.247 69.150 68.868 0.057 0.000 1.013 145 T HN 0.422 nan 8.240 nan 0.000 0.527 146 P HA 0.262 nan 4.420 nan 0.000 0.273 146 P C -0.542 176.797 177.300 0.065 0.000 1.250 146 P CA -0.862 62.265 63.100 0.045 0.000 0.793 146 P CB 0.200 31.923 31.700 0.037 0.000 1.011 147 L N 1.623 122.883 121.223 0.062 0.000 2.477 147 L HA 0.148 4.489 4.340 0.002 0.000 0.272 147 L C -0.562 176.387 176.870 0.133 0.000 1.157 147 L CA 0.501 55.395 54.840 0.090 0.000 0.889 147 L CB -1.010 41.051 42.059 0.003 0.000 1.158 147 L HN 0.166 nan 8.230 nan 0.000 0.473 148 I N 6.125 126.789 120.570 0.156 0.000 2.312 148 I HA 0.300 4.471 4.170 0.002 0.000 0.291 148 I C 0.463 176.673 176.117 0.154 0.000 1.031 148 I CA -0.383 60.990 61.300 0.122 0.000 1.293 148 I CB 0.588 38.625 38.000 0.063 0.000 1.403 148 I HN 0.610 nan 8.210 nan 0.000 0.484 149 R N 5.849 126.407 120.500 0.096 0.000 2.216 149 R HA 0.204 4.545 4.340 0.002 0.000 0.332 149 R C 0.517 176.705 176.300 -0.187 0.000 1.056 149 R CA -0.397 55.637 56.100 -0.111 0.000 0.901 149 R CB 0.586 30.846 30.300 -0.067 0.000 1.039 149 R HN 0.581 nan 8.270 nan 0.000 0.456 150 N N 2.855 121.384 118.700 -0.284 0.000 2.416 150 N HA -0.004 4.737 4.740 0.002 0.000 0.177 150 N C 1.132 176.530 175.510 -0.188 0.000 1.036 150 N CA 1.092 54.025 53.050 -0.195 0.000 0.901 150 N CB 0.421 38.800 38.487 -0.181 0.000 0.976 150 N HN 0.919 nan 8.380 nan 0.000 0.444 151 G N 1.420 110.057 108.800 -0.272 0.000 2.241 151 G HA2 -0.265 3.696 3.960 0.002 0.000 0.244 151 G HA3 -0.265 3.696 3.960 0.002 0.000 0.244 151 G C 0.164 174.946 174.900 -0.197 0.000 0.998 151 G CA 0.545 45.502 45.100 -0.237 0.000 0.621 151 G HN 0.531 nan 8.290 nan 0.000 0.519 152 D N -1.227 119.089 120.400 -0.140 0.000 2.491 152 D HA 0.308 4.949 4.640 0.002 0.000 0.228 152 D C 0.717 177.093 176.300 0.126 0.000 1.183 152 D CA -0.784 53.227 54.000 0.018 0.000 0.827 152 D CB -0.809 39.991 40.800 0.000 0.000 0.989 152 D HN 0.717 nan 8.370 nan 0.000 0.494 153 W N 0.212 121.362 121.300 -0.250 0.000 3.382 153 W HA -0.225 4.436 4.660 0.002 0.000 0.323 153 W C -0.113 176.251 176.519 -0.258 0.000 1.237 153 W CA 0.768 57.924 57.345 -0.315 0.000 0.652 153 W CB -2.663 26.564 29.460 -0.388 0.000 2.310 153 W HN 0.298 nan 8.180 nan 0.000 1.304 154 T N -3.130 111.307 114.554 -0.195 0.000 2.903 154 T HA 0.832 5.184 4.350 0.002 0.000 0.299 154 T C -0.518 173.873 174.700 -0.514 0.000 1.093 154 T CA -0.892 61.103 62.100 -0.173 0.000 1.002 154 T CB 2.367 71.174 68.868 -0.101 0.000 1.127 154 T HN -0.053 nan 8.240 nan 0.000 0.488 155 F N 0.289 119.962 119.950 -0.462 0.000 2.613 155 F HA 0.784 5.313 4.527 0.002 0.000 0.342 155 F C 0.344 175.610 175.800 -0.890 0.000 1.066 155 F CA -0.855 56.735 58.000 -0.684 0.000 1.002 155 F CB 2.193 40.692 39.000 -0.836 0.000 1.319 155 F HN 0.763 nan 8.300 nan 0.000 0.495 156 Q N 1.349 120.968 119.800 -0.301 0.000 2.426 156 Q HA 0.650 4.991 4.340 0.002 0.000 0.278 156 Q C -2.121 173.970 176.000 0.152 0.000 1.007 156 Q CA -0.673 55.089 55.803 -0.068 0.000 0.850 156 Q CB 3.356 32.077 28.738 -0.029 0.000 1.427 156 Q HN 0.792 nan 8.270 nan 0.000 0.391 157 I N 2.972 123.699 120.570 0.263 0.000 2.743 157 I HA 0.359 4.531 4.170 0.002 0.000 0.292 157 I C -2.169 174.038 176.117 0.150 0.000 1.343 157 I CA -0.831 60.596 61.300 0.212 0.000 1.038 157 I CB 1.792 39.949 38.000 0.263 0.000 1.311 157 I HN 0.566 nan 8.210 nan 0.000 0.426 158 L N 7.884 129.172 121.223 0.109 0.000 2.349 158 L HA 0.582 4.923 4.340 0.002 0.000 0.278 158 L C -0.697 176.235 176.870 0.104 0.000 0.996 158 L CA -0.732 54.165 54.840 0.095 0.000 0.825 158 L CB 1.723 43.830 42.059 0.080 0.000 1.243 158 L HN 0.209 nan 8.230 nan 0.000 0.412 159 V N 4.292 124.285 119.914 0.131 0.000 2.378 159 V HA 0.554 4.675 4.120 0.002 0.000 0.288 159 V C 0.146 176.475 176.094 0.392 0.000 1.016 159 V CA -0.692 61.731 62.300 0.206 0.000 0.840 159 V CB 1.456 33.374 31.823 0.159 0.000 0.994 159 V HN 0.655 nan 8.190 nan 0.000 0.431 160 M N 5.368 125.117 119.600 0.249 0.000 2.409 160 M HA 0.707 5.188 4.480 0.002 0.000 0.329 160 M C -0.909 175.368 176.300 -0.038 0.000 1.180 160 M CA -0.997 54.385 55.300 0.135 0.000 1.053 160 M CB 1.625 34.233 32.600 0.014 0.000 1.586 160 M HN 0.486 nan 8.290 nan 0.000 0.461 161 L N 1.697 122.686 121.223 -0.389 0.000 2.381 161 L HA 0.464 4.806 4.340 0.002 0.000 0.274 161 L C -0.938 175.659 176.870 -0.456 0.000 0.988 161 L CA 0.024 54.485 54.840 -0.631 0.000 0.824 161 L CB 1.771 42.961 42.059 -1.449 0.000 1.263 161 L HN 0.755 nan 8.230 nan 0.000 0.410 162 E N 5.982 126.007 120.200 -0.292 0.000 2.089 162 E HA 0.514 4.866 4.350 0.002 0.000 0.284 162 E C -0.930 175.545 176.600 -0.208 0.000 1.023 162 E CA -0.353 55.917 56.400 -0.217 0.000 0.819 162 E CB 0.949 30.569 29.700 -0.133 0.000 1.076 162 E HN 0.595 nan 8.360 nan 0.000 0.396 163 M N -0.358 119.102 119.600 -0.234 0.000 2.575 163 M HA 0.457 4.939 4.480 0.002 0.000 0.284 163 M C -0.624 175.617 176.300 -0.098 0.000 1.253 163 M CA -0.774 54.431 55.300 -0.159 0.000 0.861 163 M CB 1.717 34.165 32.600 -0.253 0.000 1.733 163 M HN -0.094 nan 8.290 nan 0.000 0.462 164 T N 1.889 116.441 114.554 -0.002 0.000 3.149 164 T HA 0.488 4.839 4.350 0.002 0.000 0.373 164 T C -2.524 172.231 174.700 0.093 0.000 1.364 164 T CA -0.921 61.193 62.100 0.023 0.000 1.110 164 T CB -0.137 68.744 68.868 0.022 0.000 1.127 164 T HN 0.473 nan 8.240 nan 0.000 0.576 165 P HA -0.011 nan 4.420 nan 0.000 0.253 165 P C -0.220 177.175 177.300 0.157 0.000 1.159 165 P CA 0.367 63.590 63.100 0.206 0.000 0.779 165 P CB 0.168 31.983 31.700 0.193 0.000 0.745 166 Q N 2.799 122.701 119.800 0.171 0.000 2.342 166 Q HA 0.464 4.805 4.340 0.002 0.000 0.267 166 Q C -0.085 175.971 176.000 0.093 0.000 1.038 166 Q CA -1.339 54.525 55.803 0.102 0.000 0.832 166 Q CB 1.883 30.664 28.738 0.072 0.000 1.323 166 Q HN 0.342 nan 8.270 nan 0.000 0.448 167 R N 0.578 121.114 120.500 0.060 0.000 2.538 167 R HA 0.304 4.645 4.340 0.002 0.000 0.282 167 R C 0.520 176.836 176.300 0.027 0.000 1.009 167 R CA 0.820 56.945 56.100 0.041 0.000 1.063 167 R CB -0.262 30.053 30.300 0.025 0.000 0.945 167 R HN 1.094 nan 8.270 nan 0.000 0.414 168 G N 1.877 110.689 108.800 0.021 0.000 2.234 168 G HA2 -0.271 3.690 3.960 0.002 0.000 0.235 168 G HA3 -0.271 3.690 3.960 0.002 0.000 0.235 168 G C -0.539 174.361 174.900 0.001 0.000 0.997 168 G CA 0.233 45.336 45.100 0.006 0.000 0.623 168 G HN 0.721 nan 8.290 nan 0.000 0.514 169 D N 0.530 120.936 120.400 0.011 0.000 2.458 169 D HA 0.429 5.070 4.640 0.002 0.000 0.243 169 D C 0.336 176.611 176.300 -0.042 0.000 1.146 169 D CA 0.441 54.403 54.000 -0.064 0.000 0.877 169 D CB 1.560 42.302 40.800 -0.097 0.000 1.176 169 D HN 0.262 nan 8.370 nan 0.000 0.461 170 V N 3.833 123.682 119.914 -0.108 0.000 2.378 170 V HA 0.248 4.369 4.120 0.002 0.000 0.288 170 V C -0.736 175.376 176.094 0.030 0.000 1.016 170 V CA -0.795 61.527 62.300 0.036 0.000 0.840 170 V CB 0.235 32.089 31.823 0.051 0.000 0.994 170 V HN 0.391 nan 8.190 nan 0.000 0.431 171 Y N 2.657 123.161 120.300 0.339 0.000 2.334 171 Y HA 0.676 5.228 4.550 0.002 0.000 0.328 171 Y C 0.868 177.078 175.900 0.517 0.000 1.130 171 Y CA -0.597 57.768 58.100 0.442 0.000 1.163 171 Y CB 1.976 40.706 38.460 0.450 0.000 1.207 171 Y HN 0.706 nan 8.280 nan 0.000 0.471 172 T N -1.145 113.826 114.554 0.694 0.000 2.909 172 T HA 0.454 4.806 4.350 0.002 0.000 0.299 172 T C -1.293 173.664 174.700 0.428 0.000 1.073 172 T CA -0.878 61.523 62.100 0.502 0.000 0.999 172 T CB 1.218 70.307 68.868 0.368 0.000 1.098 172 T HN 0.780 nan 8.240 nan 0.000 0.477 173 c N 3.590 122.216 118.600 0.044 0.000 2.264 173 c HA 0.541 5.112 4.570 0.002 0.000 0.324 173 c C -0.104 173.993 174.090 0.012 0.000 1.267 173 c CA -0.393 55.744 56.329 -0.321 0.000 1.618 173 c CB -1.247 40.811 42.510 -0.753 0.000 2.278 173 c HN 1.006 nan 8.230 nan 0.000 0.499 174 H N 4.193 123.191 119.070 -0.120 0.000 2.488 174 H HA 0.532 5.090 4.556 0.002 0.000 0.322 174 H C -0.631 174.640 175.328 -0.096 0.000 1.078 174 H CA -0.608 55.384 56.048 -0.093 0.000 1.260 174 H CB 1.600 31.325 29.762 -0.061 0.000 1.425 174 H HN 0.458 nan 8.280 nan 0.000 0.471 175 V N 4.275 124.178 119.914 -0.018 0.000 2.531 175 V HA 0.160 4.281 4.120 0.002 0.000 0.301 175 V C -0.264 175.799 176.094 -0.051 0.000 1.034 175 V CA -0.760 61.503 62.300 -0.062 0.000 0.865 175 V CB 1.943 33.697 31.823 -0.115 0.000 0.995 175 V HN 0.808 nan 8.190 nan 0.000 0.424 176 E N 3.975 124.149 120.200 -0.042 0.000 2.199 176 E HA 0.596 4.947 4.350 0.002 0.000 0.269 176 E C -1.162 175.427 176.600 -0.019 0.000 0.899 176 E CA -0.671 55.713 56.400 -0.026 0.000 0.772 176 E CB 2.467 32.156 29.700 -0.019 0.000 1.155 176 E HN 0.719 nan 8.360 nan 0.000 0.408 177 H N 3.332 122.330 119.070 -0.120 0.000 3.038 177 H HA 0.135 4.692 4.556 0.002 0.000 0.362 177 H C -2.268 173.019 175.328 -0.069 0.000 1.167 177 H CA -1.895 54.073 56.048 -0.134 0.000 1.197 177 H CB 2.385 32.032 29.762 -0.192 0.000 1.840 177 H HN 0.264 nan 8.280 nan 0.000 0.540 178 P HA -0.180 nan 4.420 nan 0.000 0.220 178 P C 1.056 178.344 177.300 -0.020 0.000 1.144 178 P CA 1.584 64.545 63.100 -0.231 0.000 0.800 178 P CB 0.125 31.639 31.700 -0.310 0.000 0.772 179 S N -1.493 114.341 115.700 0.224 0.000 2.562 179 S HA 0.059 4.531 4.470 0.002 0.000 0.221 179 S C 0.799 175.486 174.600 0.145 0.000 0.975 179 S CA -0.104 58.247 58.200 0.251 0.000 0.918 179 S CB -0.835 62.580 63.200 0.359 0.000 0.772 179 S HN 0.076 nan 8.310 nan 0.000 0.531 180 L N 1.890 123.184 121.223 0.118 0.000 2.356 180 L HA 0.429 4.771 4.340 0.002 0.000 0.277 180 L C 1.136 178.018 176.870 0.020 0.000 0.996 180 L CA -0.753 54.119 54.840 0.053 0.000 0.822 180 L CB 1.924 44.007 42.059 0.039 0.000 1.256 180 L HN 0.157 nan 8.230 nan 0.000 0.413 181 Q N 0.806 120.611 119.800 0.009 0.000 2.331 181 Q HA 0.130 4.471 4.340 0.002 0.000 0.203 181 Q C -0.118 175.875 176.000 -0.011 0.000 0.944 181 Q CA 0.592 56.394 55.803 -0.002 0.000 0.892 181 Q CB 0.281 29.017 28.738 -0.002 0.000 0.983 181 Q HN 0.544 nan 8.270 nan 0.000 0.482 182 N N 1.885 120.576 118.700 -0.016 0.000 2.314 182 N HA 0.383 5.124 4.740 0.002 0.000 0.294 182 N C -2.747 172.738 175.510 -0.042 0.000 1.029 182 N CA -1.701 51.331 53.050 -0.030 0.000 0.845 182 N CB 1.680 40.146 38.487 -0.035 0.000 1.321 182 N HN -0.034 nan 8.380 nan 0.000 0.481 183 P HA 0.068 nan 4.420 nan 0.000 0.266 183 P C -0.160 177.075 177.300 -0.109 0.000 1.193 183 P CA 0.087 63.142 63.100 -0.075 0.000 0.770 183 P CB 0.745 32.392 31.700 -0.087 0.000 0.836 184 I N 4.190 124.695 120.570 -0.107 0.000 2.325 184 I HA 0.261 4.432 4.170 0.002 0.000 0.291 184 I C 0.405 176.413 176.117 -0.181 0.000 1.019 184 I CA -0.094 61.137 61.300 -0.116 0.000 1.302 184 I CB 0.126 38.075 38.000 -0.085 0.000 1.401 184 I HN 0.251 nan 8.210 nan 0.000 0.485 185 I N 7.172 127.616 120.570 -0.211 0.000 2.410 185 I HA 0.362 4.533 4.170 0.002 0.000 0.286 185 I C -0.498 175.535 176.117 -0.141 0.000 1.009 185 I CA -0.699 60.425 61.300 -0.294 0.000 1.111 185 I CB 2.071 39.795 38.000 -0.460 0.000 1.262 185 I HN 0.105 nan 8.210 nan 0.000 0.443 186 V N 6.204 126.072 119.914 -0.077 0.000 2.495 186 V HA 0.366 4.488 4.120 0.002 0.000 0.298 186 V C 0.038 176.196 176.094 0.107 0.000 1.031 186 V CA -0.691 61.615 62.300 0.011 0.000 0.871 186 V CB 1.833 33.665 31.823 0.016 0.000 0.988 186 V HN 0.681 nan 8.190 nan 0.000 0.432 187 E N 2.709 122.994 120.200 0.142 0.000 2.250 187 E HA 0.530 4.882 4.350 0.002 0.000 0.265 187 E C -1.416 175.395 176.600 0.351 0.000 1.033 187 E CA -0.639 55.902 56.400 0.234 0.000 0.888 187 E CB 2.421 32.207 29.700 0.143 0.000 1.151 187 E HN 0.654 nan 8.360 nan 0.000 0.412 188 W N 1.180 122.613 121.300 0.223 0.000 3.405 188 W HA 0.320 4.981 4.660 0.001 0.000 0.329 188 W C -1.442 175.215 176.519 0.230 0.000 1.142 188 W CA -0.360 57.111 57.345 0.209 0.000 1.235 188 W CB 1.139 30.744 29.460 0.241 0.000 1.341 188 W HN 0.368 nan 8.180 nan 0.000 0.481 189 R N 4.022 124.072 120.500 -0.751 0.000 2.750 189 R HA 0.817 5.158 4.340 0.002 0.000 0.281 189 R C 0.142 175.618 176.300 -1.374 0.000 0.972 189 R CA -0.939 54.749 56.100 -0.688 0.000 0.912 189 R CB 1.988 32.106 30.300 -0.303 0.000 1.187 189 R HN 0.495 nan 8.270 nan 0.000 0.464 190 A N 0.000 122.269 122.820 -0.918 0.000 2.254 190 A HA 0.000 4.321 4.320 0.002 0.000 0.244 190 A CA 0.000 51.692 52.037 -0.575 0.000 0.836 190 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486