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 3brw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MREYKLVVLG SGGVGKSALT VQFVQGIFVE KYDPTIEDSY RKQVEVDAQQ DATA SEQUENCE CMLEILDTAG TEQFTAMRDL YMKNGQGFAL VYSITAQSTF NDLQDLREQI DATA SEQUENCE LRVKDTDDVP MILVGNKCDL EDERVVGKEQ GQNLARQWNN CAFLESSAKS DATA SEQUENCE KINVNEIFYD LVRQINR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.633 32.600 0.056 0.000 1.302 2 R N 1.295 121.833 120.500 0.062 0.000 2.577 2 R HA 0.457 4.797 4.340 -0.000 0.000 0.269 2 R C -0.751 175.525 176.300 -0.041 0.000 1.084 2 R CA -0.178 55.897 56.100 -0.041 0.000 1.163 2 R CB 1.021 31.248 30.300 -0.121 0.000 1.100 2 R HN 0.819 nan 8.270 nan 0.000 0.547 3 E N 2.021 122.116 120.200 -0.175 0.000 2.151 3 E HA 0.165 4.515 4.350 -0.000 0.000 0.275 3 E C -1.491 174.958 176.600 -0.251 0.000 0.936 3 E CA -0.433 55.909 56.400 -0.097 0.000 0.777 3 E CB 1.368 31.036 29.700 -0.055 0.000 1.108 3 E HN 0.446 nan 8.360 nan 0.000 0.401 4 Y N 1.890 122.198 120.300 0.013 0.000 2.328 4 Y HA 0.256 4.806 4.550 0.000 0.000 0.337 4 Y C 0.101 175.995 175.900 -0.010 0.000 0.966 4 Y CA -0.865 57.239 58.100 0.006 0.000 1.136 4 Y CB 1.288 39.765 38.460 0.028 0.000 1.170 4 Y HN 0.133 nan 8.280 nan 0.000 0.470 5 K N 5.691 126.129 120.400 0.063 0.000 2.266 5 K HA 0.421 4.741 4.320 -0.000 0.000 0.274 5 K C -1.010 175.556 176.600 -0.057 0.000 1.090 5 K CA -0.171 56.115 56.287 -0.001 0.000 0.925 5 K CB 0.662 33.142 32.500 -0.034 0.000 1.225 5 K HN 0.568 nan 8.250 nan 0.000 0.458 6 L N 2.931 124.137 121.223 -0.027 0.000 2.322 6 L HA 0.516 4.856 4.340 -0.000 0.000 0.279 6 L C -0.328 176.491 176.870 -0.084 0.000 1.036 6 L CA -1.280 53.520 54.840 -0.067 0.000 0.807 6 L CB 1.723 43.828 42.059 0.075 0.000 1.226 6 L HN 0.202 nan 8.230 nan 0.000 0.433 7 V N 3.394 123.213 119.914 -0.158 0.000 2.483 7 V HA 0.291 4.411 4.120 -0.000 0.000 0.297 7 V C -0.310 175.850 176.094 0.110 0.000 1.027 7 V CA -0.680 61.605 62.300 -0.025 0.000 0.855 7 V CB 2.336 34.189 31.823 0.050 0.000 0.995 7 V HN 0.482 nan 8.190 nan 0.000 0.424 8 V N 8.089 128.083 119.914 0.132 0.000 2.350 8 V HA 0.732 4.852 4.120 -0.000 0.000 0.276 8 V C -0.642 175.548 176.094 0.159 0.000 1.028 8 V CA -0.122 62.270 62.300 0.153 0.000 0.860 8 V CB 1.051 32.979 31.823 0.174 0.000 0.990 8 V HN 0.754 nan 8.190 nan 0.000 0.453 9 L N 5.570 126.899 121.223 0.177 0.000 2.303 9 L HA 1.204 5.544 4.340 -0.000 0.000 0.256 9 L C 0.100 177.060 176.870 0.150 0.000 1.034 9 L CA -0.151 54.791 54.840 0.170 0.000 0.832 9 L CB 1.460 43.634 42.059 0.193 0.000 1.403 9 L HN 0.930 nan 8.230 nan 0.000 0.419 10 G N -0.849 108.035 108.800 0.139 0.000 2.352 10 G HA2 0.456 4.416 3.960 -0.000 0.000 0.302 10 G HA3 0.456 4.416 3.960 -0.000 0.000 0.302 10 G C -1.151 173.822 174.900 0.122 0.000 1.370 10 G CA -0.301 44.880 45.100 0.135 0.000 0.918 10 G HN 1.040 nan 8.290 nan 0.000 0.610 11 S N -0.770 115.000 115.700 0.117 0.000 2.661 11 S HA 0.705 5.175 4.470 -0.000 0.000 0.265 11 S C 1.109 175.771 174.600 0.104 0.000 1.225 11 S CA 0.145 58.406 58.200 0.101 0.000 0.986 11 S CB 0.999 64.252 63.200 0.088 0.000 1.008 11 S HN 2.115 nan 8.310 nan 0.000 0.565 12 G N -0.893 107.968 108.800 0.102 0.000 2.321 12 G HA2 0.412 4.372 3.960 -0.000 0.000 0.237 12 G HA3 0.412 4.372 3.960 -0.000 0.000 0.237 12 G C 1.148 176.060 174.900 0.020 0.000 1.282 12 G CA -0.181 44.992 45.100 0.122 0.000 0.886 12 G HN 2.019 nan 8.290 nan 0.000 0.528 13 G N -0.003 108.775 108.800 -0.037 0.000 2.187 13 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.261 13 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.261 13 G C 1.204 176.016 174.900 -0.146 0.000 1.000 13 G CA 1.144 46.035 45.100 -0.348 0.000 0.718 13 G HN 1.976 nan 8.290 nan 0.000 0.519 14 V N -2.925 116.979 119.914 -0.016 0.000 3.217 14 V HA 0.520 4.640 4.120 -0.000 0.000 0.264 14 V C 1.812 177.916 176.094 0.017 0.000 1.135 14 V CA 1.303 63.613 62.300 0.017 0.000 1.142 14 V CB -0.250 31.616 31.823 0.071 0.000 0.754 14 V HN 2.254 nan 8.190 nan 0.000 0.484 15 G N 0.334 109.153 108.800 0.032 0.000 2.237 15 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.153 15 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.153 15 G C 0.376 175.322 174.900 0.076 0.000 1.039 15 G CA 0.263 45.393 45.100 0.050 0.000 0.719 15 G HN 0.470 nan 8.290 nan 0.000 0.491 16 K N 0.105 120.564 120.400 0.098 0.000 2.044 16 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 16 K C 2.603 179.289 176.600 0.143 0.000 1.049 16 K CA 1.432 57.792 56.287 0.122 0.000 0.945 16 K CB -0.141 32.438 32.500 0.132 0.000 0.724 16 K HN 0.299 nan 8.250 nan 0.000 0.440 17 S N 1.270 117.051 115.700 0.135 0.000 2.368 17 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 17 S C 2.151 176.800 174.600 0.081 0.000 1.030 17 S CA 1.221 59.504 58.200 0.137 0.000 0.999 17 S CB -0.265 63.010 63.200 0.124 0.000 0.844 17 S HN 0.408 nan 8.310 nan 0.000 0.459 18 A N 1.893 124.734 122.820 0.035 0.000 1.841 18 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 18 A C 2.131 179.755 177.584 0.067 0.000 1.199 18 A CA 1.424 53.443 52.037 -0.029 0.000 0.621 18 A CB -1.061 17.900 19.000 -0.065 0.000 0.835 18 A HN 0.430 nan 8.150 nan 0.000 0.445 19 L N -0.525 120.770 121.223 0.119 0.000 2.129 19 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 19 L C 2.691 179.712 176.870 0.251 0.000 1.087 19 L CA 1.793 56.738 54.840 0.175 0.000 0.757 19 L CB -0.578 41.566 42.059 0.142 0.000 0.896 19 L HN 0.459 nan 8.230 nan 0.000 0.434 20 T N -1.210 113.465 114.554 0.202 0.000 2.814 20 T HA -0.099 4.251 4.350 -0.000 0.000 0.254 20 T C 1.876 176.562 174.700 -0.023 0.000 1.037 20 T CA 1.282 63.485 62.100 0.172 0.000 1.143 20 T CB -0.232 68.787 68.868 0.252 0.000 0.866 20 T HN 0.318 nan 8.240 nan 0.000 0.431 21 V N 0.847 120.690 119.914 -0.119 0.000 2.626 21 V HA -0.134 3.986 4.120 -0.000 0.000 0.252 21 V C 2.419 178.430 176.094 -0.138 0.000 1.067 21 V CA 1.710 63.841 62.300 -0.283 0.000 1.081 21 V CB -0.976 30.702 31.823 -0.242 0.000 0.686 21 V HN 0.231 nan 8.190 nan 0.000 0.468 22 Q N 0.457 120.253 119.800 -0.007 0.000 2.079 22 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 22 Q C 1.871 177.904 176.000 0.055 0.000 0.974 22 Q CA 2.385 58.223 55.803 0.059 0.000 0.840 22 Q CB -0.718 28.112 28.738 0.154 0.000 0.898 22 Q HN 0.706 nan 8.270 nan 0.000 0.430 23 F N -0.030 119.877 119.950 -0.072 0.000 2.113 23 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 23 F C 1.959 177.645 175.800 -0.190 0.000 1.103 23 F CA 1.639 59.560 58.000 -0.132 0.000 1.248 23 F CB -0.414 38.440 39.000 -0.242 0.000 0.999 23 F HN 0.081 nan 8.300 nan 0.000 0.475 24 V N -1.555 118.188 119.914 -0.286 0.000 2.535 24 V HA -0.073 4.047 4.120 -0.000 0.000 0.246 24 V C 1.528 177.439 176.094 -0.305 0.000 1.045 24 V CA 1.740 63.812 62.300 -0.380 0.000 1.058 24 V CB -0.637 31.008 31.823 -0.298 0.000 0.689 24 V HN 0.460 nan 8.190 nan 0.000 0.461 25 Q N 0.430 120.078 119.800 -0.253 0.000 2.217 25 Q HA 0.394 4.734 4.340 -0.000 0.000 0.217 25 Q C 1.471 177.397 176.000 -0.123 0.000 0.844 25 Q CA 0.433 56.127 55.803 -0.182 0.000 0.957 25 Q CB 1.036 29.665 28.738 -0.183 0.000 1.127 25 Q HN 0.880 nan 8.270 nan 0.000 0.503 26 G N 1.635 110.367 108.800 -0.112 0.000 2.258 26 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.274 26 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.274 26 G C -0.069 174.826 174.900 -0.009 0.000 1.021 26 G CA 0.233 45.301 45.100 -0.054 0.000 0.798 26 G HN 0.247 nan 8.290 nan 0.000 0.507 27 I N -0.516 120.052 120.570 -0.004 0.000 2.509 27 I HA 0.510 4.680 4.170 -0.000 0.000 0.293 27 I C -0.279 175.892 176.117 0.089 0.000 1.020 27 I CA -1.883 59.436 61.300 0.032 0.000 1.088 27 I CB 1.635 39.627 38.000 -0.013 0.000 1.267 27 I HN 0.047 nan 8.210 nan 0.000 0.430 28 F N 6.658 126.600 119.950 -0.013 0.000 2.390 28 F HA 0.382 4.909 4.527 0.000 0.000 0.361 28 F C -0.031 175.774 175.800 0.008 0.000 1.124 28 F CA -0.382 57.618 58.000 -0.000 0.000 1.149 28 F CB 0.873 39.875 39.000 0.003 0.000 1.160 28 F HN 0.106 nan 8.300 nan 0.000 0.501 29 V N 7.777 127.317 119.914 -0.623 0.000 2.488 29 V HA 0.089 4.209 4.120 -0.000 0.000 0.277 29 V C 0.649 176.245 176.094 -0.830 0.000 1.046 29 V CA 0.263 62.261 62.300 -0.503 0.000 0.986 29 V CB 1.078 32.735 31.823 -0.277 0.000 0.989 29 V HN 0.898 nan 8.190 nan 0.000 0.475 30 E N 3.619 123.603 120.200 -0.359 0.000 2.364 30 E HA 0.140 4.490 4.350 -0.000 0.000 0.203 30 E C 0.799 177.390 176.600 -0.014 0.000 0.888 30 E CA -0.439 55.880 56.400 -0.135 0.000 0.989 30 E CB 0.541 30.328 29.700 0.144 0.000 0.985 30 E HN 0.512 nan 8.360 nan 0.000 0.499 31 K N 1.125 121.519 120.400 -0.010 0.000 2.298 31 K HA 0.026 4.346 4.320 -0.000 0.000 0.280 31 K C -1.185 175.465 176.600 0.082 0.000 1.032 31 K CA -0.529 55.782 56.287 0.040 0.000 0.958 31 K CB 0.485 32.995 32.500 0.017 0.000 0.978 31 K HN -0.012 nan 8.250 nan 0.000 0.472 32 Y N 4.080 124.371 120.300 -0.015 0.000 2.504 32 Y HA 0.152 4.702 4.550 0.000 0.000 0.351 32 Y C -0.927 174.974 175.900 0.001 0.000 0.988 32 Y CA -0.929 57.167 58.100 -0.008 0.000 1.239 32 Y CB 0.405 38.870 38.460 0.009 0.000 1.128 32 Y HN 0.512 nan 8.280 nan 0.000 0.525 33 D N 8.749 129.011 120.400 -0.230 0.000 2.458 33 D HA 0.331 4.971 4.640 -0.000 0.000 0.258 33 D C -2.767 173.353 176.300 -0.299 0.000 1.134 33 D CA -2.148 51.688 54.000 -0.272 0.000 0.915 33 D CB 0.761 41.501 40.800 -0.100 0.000 1.028 33 D HN 0.319 nan 8.370 nan 0.000 0.508 34 P HA 0.031 nan 4.420 nan 0.000 0.260 34 P C -0.285 176.970 177.300 -0.076 0.000 1.172 34 P CA 0.197 63.131 63.100 -0.277 0.000 0.760 34 P CB 0.364 31.901 31.700 -0.271 0.000 0.773 35 T N 0.324 114.890 114.554 0.020 0.000 2.907 35 T HA 0.453 4.803 4.350 -0.000 0.000 0.284 35 T C 1.166 175.910 174.700 0.072 0.000 1.004 35 T CA -0.714 61.413 62.100 0.045 0.000 1.063 35 T CB 0.978 69.888 68.868 0.069 0.000 0.992 35 T HN 0.135 nan 8.240 nan 0.000 0.483 36 I N 0.319 120.933 120.570 0.074 0.000 2.364 36 I HA 0.262 4.432 4.170 -0.000 0.000 0.241 36 I C 1.105 177.296 176.117 0.124 0.000 1.082 36 I CA 0.463 61.834 61.300 0.119 0.000 1.401 36 I CB 0.144 38.209 38.000 0.109 0.000 1.126 36 I HN 0.749 nan 8.210 nan 0.000 0.429 37 E N 0.839 121.079 120.200 0.066 0.000 2.506 37 E HA 0.189 4.539 4.350 -0.000 0.000 0.308 37 E C -1.972 174.596 176.600 -0.053 0.000 0.931 37 E CA -0.471 55.944 56.400 0.025 0.000 0.800 37 E CB 1.523 31.256 29.700 0.055 0.000 1.292 37 E HN 0.043 nan 8.360 nan 0.000 0.401 38 D N 1.741 122.070 120.400 -0.118 0.000 2.490 38 D HA 0.541 5.181 4.640 -0.000 0.000 0.232 38 D C -1.044 174.999 176.300 -0.428 0.000 1.053 38 D CA -0.473 53.358 54.000 -0.282 0.000 0.914 38 D CB 2.095 42.723 40.800 -0.287 0.000 1.431 38 D HN 0.400 nan 8.370 nan 0.000 0.483 39 S N 0.005 115.324 115.700 -0.635 0.000 2.546 39 S HA 0.681 5.151 4.470 -0.000 0.000 0.272 39 S C -1.405 172.803 174.600 -0.654 0.000 1.140 39 S CA -0.886 56.993 58.200 -0.535 0.000 0.920 39 S CB 0.945 63.989 63.200 -0.260 0.000 1.083 39 S HN 0.394 nan 8.310 nan 0.000 0.476 40 Y N 0.627 120.912 120.300 -0.024 0.000 2.536 40 Y HA 0.720 5.270 4.550 -0.000 0.000 0.347 40 Y C 0.203 176.089 175.900 -0.022 0.000 1.000 40 Y CA -1.293 56.792 58.100 -0.025 0.000 1.051 40 Y CB 1.956 40.398 38.460 -0.030 0.000 1.259 40 Y HN 0.829 nan 8.280 nan 0.000 0.468 41 R N 1.427 122.010 120.500 0.138 0.000 2.435 41 R HA 0.567 4.907 4.340 -0.000 0.000 0.308 41 R C -1.301 175.028 176.300 0.049 0.000 0.975 41 R CA -0.925 55.221 56.100 0.077 0.000 0.867 41 R CB 1.657 31.985 30.300 0.047 0.000 1.171 41 R HN 0.541 nan 8.270 nan 0.000 0.470 42 K N 1.540 121.962 120.400 0.036 0.000 2.132 42 K HA 0.252 4.572 4.320 -0.000 0.000 0.241 42 K C -0.618 175.988 176.600 0.010 0.000 1.000 42 K CA -0.867 55.405 56.287 -0.025 0.000 0.911 42 K CB 1.540 33.961 32.500 -0.132 0.000 1.093 42 K HN 0.489 nan 8.250 nan 0.000 0.460 43 Q N 2.130 121.917 119.800 -0.021 0.000 2.337 43 Q HA 0.367 4.707 4.340 -0.000 0.000 0.264 43 Q C -1.891 174.107 176.000 -0.003 0.000 1.007 43 Q CA -0.411 55.396 55.803 0.006 0.000 0.727 43 Q CB 1.831 30.567 28.738 -0.003 0.000 1.256 43 Q HN 0.375 nan 8.270 nan 0.000 0.467 44 V N 2.790 122.724 119.914 0.033 0.000 3.178 44 V HA 0.398 4.518 4.120 -0.000 0.000 0.302 44 V C -1.448 174.645 176.094 -0.002 0.000 1.262 44 V CA -0.713 61.605 62.300 0.031 0.000 1.030 44 V CB 2.601 34.485 31.823 0.103 0.000 1.074 44 V HN 0.830 nan 8.190 nan 0.000 0.438 45 E N 3.540 123.706 120.200 -0.056 0.000 2.216 45 E HA 0.678 5.028 4.350 -0.000 0.000 0.279 45 E C -0.964 175.490 176.600 -0.244 0.000 0.997 45 E CA -0.671 55.666 56.400 -0.104 0.000 0.817 45 E CB 2.025 31.684 29.700 -0.069 0.000 1.096 45 E HN 0.813 nan 8.360 nan 0.000 0.393 46 V N 0.377 120.152 119.914 -0.231 0.000 2.419 46 V HA 0.300 4.420 4.120 -0.000 0.000 0.287 46 V C -1.097 174.900 176.094 -0.162 0.000 1.017 46 V CA -0.984 61.132 62.300 -0.307 0.000 0.844 46 V CB 0.933 32.534 31.823 -0.369 0.000 1.011 46 V HN 0.924 nan 8.190 nan 0.000 0.429 47 D N 3.720 124.039 120.400 -0.136 0.000 3.478 47 D HA -0.241 4.399 4.640 -0.000 0.000 0.219 47 D C 1.028 177.300 176.300 -0.047 0.000 1.143 47 D CA 1.326 55.283 54.000 -0.073 0.000 1.047 47 D CB -1.205 39.565 40.800 -0.051 0.000 0.820 47 D HN 2.123 nan 8.370 nan 0.000 0.393 48 A N 1.120 123.916 122.820 -0.040 0.000 1.468 48 A HA -0.427 3.893 4.320 -0.000 0.000 0.224 48 A C 0.950 178.525 177.584 -0.014 0.000 0.358 48 A CA 2.305 54.328 52.037 -0.022 0.000 1.097 48 A CB -1.525 17.468 19.000 -0.012 0.000 1.465 48 A HN 0.877 nan 8.150 nan 0.000 0.719 49 Q N 1.416 121.211 119.800 -0.007 0.000 2.263 49 Q HA 0.449 4.789 4.340 -0.000 0.000 0.270 49 Q C 0.106 176.110 176.000 0.007 0.000 1.104 49 Q CA 1.117 56.928 55.803 0.013 0.000 0.909 49 Q CB 0.309 29.067 28.738 0.034 0.000 1.214 49 Q HN 0.796 nan 8.270 nan 0.000 0.400 50 Q N 1.911 121.722 119.800 0.017 0.000 2.235 50 Q HA 0.696 5.036 4.340 -0.000 0.000 0.256 50 Q C -1.113 174.924 176.000 0.062 0.000 0.951 50 Q CA -0.708 55.102 55.803 0.013 0.000 0.890 50 Q CB 1.363 30.102 28.738 0.001 0.000 1.279 50 Q HN 0.625 nan 8.270 nan 0.000 0.444 51 C N 2.409 121.749 119.300 0.066 0.000 2.779 51 C HA 0.705 5.165 4.460 -0.000 0.000 0.314 51 C C -0.654 174.419 174.990 0.138 0.000 1.231 51 C CA -0.994 58.117 59.018 0.156 0.000 1.652 51 C CB 1.838 29.654 27.740 0.126 0.000 2.198 51 C HN 0.929 nan 8.230 nan 0.000 0.483 52 M N 2.611 122.327 119.600 0.193 0.000 2.022 52 M HA 0.462 4.942 4.480 -0.000 0.000 0.298 52 M C -1.581 174.825 176.300 0.177 0.000 0.909 52 M CA -0.471 54.912 55.300 0.138 0.000 0.914 52 M CB 0.715 33.368 32.600 0.088 0.000 1.486 52 M HN 0.571 nan 8.290 nan 0.000 0.415 53 L N 3.297 124.617 121.223 0.162 0.000 2.292 53 L HA 0.409 4.749 4.340 -0.000 0.000 0.284 53 L C 0.412 177.351 176.870 0.114 0.000 1.065 53 L CA 0.180 55.122 54.840 0.171 0.000 0.806 53 L CB 0.996 43.161 42.059 0.177 0.000 1.175 53 L HN 0.535 nan 8.230 nan 0.000 0.431 54 E N 4.342 124.599 120.200 0.096 0.000 2.113 54 E HA 0.370 4.720 4.350 -0.000 0.000 0.273 54 E C -1.171 175.453 176.600 0.040 0.000 0.924 54 E CA -0.590 55.842 56.400 0.053 0.000 0.764 54 E CB 1.015 30.729 29.700 0.023 0.000 1.104 54 E HN 0.360 nan 8.360 nan 0.000 0.406 55 I N 5.065 125.661 120.570 0.042 0.000 2.354 55 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 55 I C -0.207 175.910 176.117 0.000 0.000 0.989 55 I CA -0.939 60.387 61.300 0.043 0.000 1.188 55 I CB 1.012 39.046 38.000 0.055 0.000 1.342 55 I HN 0.468 nan 8.210 nan 0.000 0.457 56 L N 5.982 127.186 121.223 -0.032 0.000 2.262 56 L HA 0.385 4.725 4.340 -0.000 0.000 0.288 56 L C -0.361 176.475 176.870 -0.056 0.000 1.035 56 L CA -0.027 54.742 54.840 -0.118 0.000 0.820 56 L CB 0.855 42.775 42.059 -0.233 0.000 1.204 56 L HN 0.463 nan 8.230 nan 0.000 0.424 57 D N 3.260 123.633 120.400 -0.046 0.000 2.441 57 D HA 0.217 4.857 4.640 -0.000 0.000 0.221 57 D C 0.155 176.464 176.300 0.014 0.000 1.156 57 D CA -0.065 53.959 54.000 0.040 0.000 0.896 57 D CB 0.621 41.485 40.800 0.107 0.000 1.028 57 D HN 0.665 nan 8.370 nan 0.000 0.509 58 T N 0.607 115.190 114.554 0.049 0.000 2.816 58 T HA 0.618 4.968 4.350 -0.000 0.000 0.282 58 T C 0.545 175.340 174.700 0.158 0.000 0.993 58 T CA -0.894 61.274 62.100 0.113 0.000 0.994 58 T CB 1.275 70.263 68.868 0.200 0.000 1.025 58 T HN 0.338 nan 8.240 nan 0.000 0.529 59 A N 0.445 123.389 122.820 0.207 0.000 2.371 59 A HA 0.590 4.910 4.320 -0.000 0.000 0.257 59 A C 1.567 179.242 177.584 0.152 0.000 1.089 59 A CA -0.233 51.907 52.037 0.171 0.000 0.794 59 A CB -0.154 18.954 19.000 0.181 0.000 1.029 59 A HN 1.165 nan 8.150 nan 0.000 0.488 60 G N 0.385 109.266 108.800 0.135 0.000 2.551 60 G HA2 0.127 4.087 3.960 -0.000 0.000 0.216 60 G HA3 0.127 4.087 3.960 -0.000 0.000 0.216 60 G C 0.918 175.871 174.900 0.088 0.000 1.137 60 G CA 1.082 46.255 45.100 0.122 0.000 0.798 60 G HN 0.794 nan 8.290 nan 0.000 0.536 61 T N 0.071 114.666 114.554 0.069 0.000 2.855 61 T HA 0.149 4.499 4.350 -0.000 0.000 0.314 61 T C 0.694 175.398 174.700 0.006 0.000 1.077 61 T CA 0.008 62.118 62.100 0.017 0.000 1.095 61 T CB 0.926 69.778 68.868 -0.028 0.000 0.987 61 T HN 0.313 nan 8.240 nan 0.000 0.546 62 E N 2.303 122.483 120.200 -0.033 0.000 2.609 62 E HA 0.114 4.464 4.350 -0.000 0.000 0.208 62 E C 1.187 177.731 176.600 -0.094 0.000 1.013 62 E CA -0.150 56.228 56.400 -0.037 0.000 1.093 62 E CB 0.187 29.872 29.700 -0.025 0.000 1.129 62 E HN 0.743 nan 8.360 nan 0.000 0.450 63 Q N -0.113 119.579 119.800 -0.180 0.000 1.946 63 Q HA -0.045 4.295 4.340 -0.000 0.000 0.199 63 Q C -0.071 175.732 176.000 -0.327 0.000 0.979 63 Q CA 1.017 56.599 55.803 -0.369 0.000 0.834 63 Q CB 0.071 28.373 28.738 -0.725 0.000 0.899 63 Q HN 0.249 nan 8.270 nan 0.000 0.431 64 F N 1.813 121.738 119.950 -0.043 0.000 2.661 64 F HA 0.111 4.638 4.527 -0.000 0.000 0.356 64 F C 1.369 177.112 175.800 -0.096 0.000 1.244 64 F CA 0.145 58.108 58.000 -0.062 0.000 1.290 64 F CB -0.296 38.666 39.000 -0.063 0.000 1.677 64 F HN 0.161 nan 8.300 nan 0.000 0.649 65 T N 0.195 114.777 114.554 0.047 0.000 2.624 65 T HA -0.397 3.953 4.350 -0.000 0.000 0.266 65 T C 2.343 177.027 174.700 -0.027 0.000 1.050 65 T CA 1.871 63.965 62.100 -0.010 0.000 1.163 65 T CB -0.402 68.458 68.868 -0.014 0.000 0.861 65 T HN 0.548 nan 8.240 nan 0.000 0.443 66 A N 1.690 124.507 122.820 -0.004 0.000 1.849 66 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 66 A C 2.399 179.938 177.584 -0.074 0.000 1.202 66 A CA 2.286 54.306 52.037 -0.028 0.000 0.629 66 A CB -0.958 18.035 19.000 -0.011 0.000 0.834 66 A HN 0.536 nan 8.150 nan 0.000 0.447 67 M N -1.544 118.002 119.600 -0.089 0.000 2.065 67 M HA -0.200 4.280 4.480 -0.000 0.000 0.259 67 M C 2.294 178.299 176.300 -0.492 0.000 1.069 67 M CA 1.765 56.946 55.300 -0.199 0.000 1.110 67 M CB -0.295 32.208 32.600 -0.162 0.000 1.328 67 M HN 0.262 nan 8.290 nan 0.000 0.405 68 R N 0.839 121.074 120.500 -0.442 0.000 2.119 68 R HA -0.207 4.133 4.340 -0.000 0.000 0.246 68 R C 1.916 177.999 176.300 -0.361 0.000 1.146 68 R CA 1.880 57.652 56.100 -0.546 0.000 0.962 68 R CB -1.588 28.599 30.300 -0.190 0.000 0.863 68 R HN 0.610 nan 8.270 nan 0.000 0.442 69 D N -0.008 120.278 120.400 -0.190 0.000 2.178 69 D HA -0.122 4.518 4.640 -0.000 0.000 0.202 69 D C 1.748 178.025 176.300 -0.037 0.000 0.974 69 D CA 0.530 54.478 54.000 -0.088 0.000 0.841 69 D CB 0.301 41.064 40.800 -0.061 0.000 0.953 69 D HN 0.013 nan 8.370 nan 0.000 0.478 70 L N 0.808 121.996 121.223 -0.059 0.000 2.131 70 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 70 L C 2.194 179.188 176.870 0.205 0.000 1.092 70 L CA 1.149 56.017 54.840 0.047 0.000 0.759 70 L CB -1.513 40.568 42.059 0.036 0.000 0.903 70 L HN 0.180 nan 8.230 nan 0.000 0.435 71 Y N -1.355 118.998 120.300 0.088 0.000 2.207 71 Y HA -0.258 4.292 4.550 -0.000 0.000 0.287 71 Y C 2.614 178.651 175.900 0.228 0.000 1.156 71 Y CA 0.822 59.007 58.100 0.142 0.000 1.182 71 Y CB -0.958 37.593 38.460 0.152 0.000 0.979 71 Y HN 0.136 nan 8.280 nan 0.000 0.521 72 M N -0.069 119.708 119.600 0.295 0.000 2.132 72 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 72 M C 2.068 178.504 176.300 0.227 0.000 1.065 72 M CA 1.575 56.978 55.300 0.171 0.000 1.122 72 M CB -0.465 32.120 32.600 -0.025 0.000 1.365 72 M HN 0.033 nan 8.290 nan 0.000 0.411 73 K N -0.239 120.257 120.400 0.161 0.000 1.967 73 K HA -0.096 4.224 4.320 -0.000 0.000 0.212 73 K C 1.530 178.227 176.600 0.162 0.000 1.044 73 K CA 1.525 57.891 56.287 0.131 0.000 0.942 73 K CB -0.344 32.205 32.500 0.082 0.000 0.726 73 K HN 0.307 nan 8.250 nan 0.000 0.440 74 N N 0.531 119.322 118.700 0.153 0.000 2.520 74 N HA -0.056 4.684 4.740 -0.000 0.000 0.185 74 N C 0.745 176.309 175.510 0.090 0.000 1.068 74 N CA 0.605 53.720 53.050 0.109 0.000 0.911 74 N CB -0.424 38.119 38.487 0.094 0.000 0.961 74 N HN 0.155 nan 8.380 nan 0.000 0.446 75 G N 0.190 109.086 108.800 0.160 0.000 2.442 75 G HA2 0.134 4.094 3.960 -0.000 0.000 0.249 75 G HA3 0.134 4.094 3.960 -0.000 0.000 0.249 75 G C 0.491 175.307 174.900 -0.140 0.000 1.263 75 G CA -0.312 44.752 45.100 -0.061 0.000 0.846 75 G HN 0.145 nan 8.290 nan 0.000 0.555 76 Q N 0.723 120.361 119.800 -0.270 0.000 2.304 76 Q HA 0.215 4.555 4.340 -0.000 0.000 0.204 76 Q C 1.259 177.129 176.000 -0.216 0.000 0.936 76 Q CA 0.685 56.406 55.803 -0.136 0.000 0.878 76 Q CB 0.750 29.462 28.738 -0.043 0.000 0.983 76 Q HN 0.624 nan 8.270 nan 0.000 0.516 77 G N -0.323 108.220 108.800 -0.429 0.000 2.591 77 G HA2 0.593 4.553 3.960 -0.000 0.000 0.306 77 G HA3 0.593 4.553 3.960 -0.000 0.000 0.306 77 G C -1.518 173.024 174.900 -0.596 0.000 1.334 77 G CA -0.474 44.435 45.100 -0.317 0.000 0.981 77 G HN 0.026 nan 8.290 nan 0.000 0.491 78 F N 1.035 121.014 119.950 0.048 0.000 2.507 78 F HA 0.601 5.128 4.527 -0.000 0.000 0.328 78 F C 0.499 176.316 175.800 0.028 0.000 1.136 78 F CA -0.827 57.197 58.000 0.039 0.000 0.930 78 F CB 2.654 41.671 39.000 0.028 0.000 1.166 78 F HN 0.620 nan 8.300 nan 0.000 0.436 79 A N 4.537 127.454 122.820 0.161 0.000 2.260 79 A HA 0.693 5.013 4.320 -0.000 0.000 0.312 79 A C -1.014 176.657 177.584 0.145 0.000 1.321 79 A CA -0.457 51.627 52.037 0.079 0.000 0.928 79 A CB 0.025 18.981 19.000 -0.074 0.000 1.158 79 A HN 0.617 nan 8.150 nan 0.000 0.542 80 L N 3.892 125.226 121.223 0.184 0.000 2.259 80 L HA 0.395 4.735 4.340 -0.000 0.000 0.288 80 L C -0.133 176.883 176.870 0.244 0.000 1.051 80 L CA 0.171 55.141 54.840 0.218 0.000 0.824 80 L CB 1.207 43.426 42.059 0.267 0.000 1.206 80 L HN 0.433 nan 8.230 nan 0.000 0.429 81 V N 4.367 124.400 119.914 0.198 0.000 2.547 81 V HA 0.588 4.708 4.120 -0.000 0.000 0.299 81 V C -0.440 175.806 176.094 0.252 0.000 1.040 81 V CA -0.760 61.637 62.300 0.161 0.000 0.913 81 V CB 1.371 33.237 31.823 0.072 0.000 0.992 81 V HN 0.655 nan 8.190 nan 0.000 0.449 82 Y N 1.202 121.591 120.300 0.148 0.000 2.669 82 Y HA 0.822 5.372 4.550 -0.000 0.000 0.335 82 Y C -0.209 175.769 175.900 0.131 0.000 1.116 82 Y CA -1.320 56.875 58.100 0.159 0.000 1.081 82 Y CB 1.696 40.307 38.460 0.253 0.000 1.297 82 Y HN 0.463 nan 8.280 nan 0.000 0.484 83 S N 0.881 116.709 115.700 0.212 0.000 2.489 83 S HA 0.374 4.844 4.470 -0.000 0.000 0.291 83 S C 0.718 175.423 174.600 0.175 0.000 1.151 83 S CA -0.725 57.519 58.200 0.072 0.000 1.082 83 S CB 0.176 63.418 63.200 0.071 0.000 1.019 83 S HN 0.812 nan 8.310 nan 0.000 0.492 84 I N 2.690 123.289 120.570 0.048 0.000 3.334 84 I HA 0.084 4.254 4.170 -0.000 0.000 0.282 84 I C 1.342 177.499 176.117 0.067 0.000 1.313 84 I CA 0.790 62.153 61.300 0.104 0.000 1.396 84 I CB -0.517 37.508 38.000 0.041 0.000 1.054 84 I HN 0.459 nan 8.210 nan 0.000 0.495 85 T N 0.672 115.261 114.554 0.058 0.000 3.021 85 T HA 0.386 4.736 4.350 -0.000 0.000 0.245 85 T C 0.965 175.690 174.700 0.042 0.000 1.028 85 T CA 0.666 62.787 62.100 0.034 0.000 1.139 85 T CB 0.093 68.972 68.868 0.019 0.000 0.884 85 T HN 0.457 nan 8.240 nan 0.000 0.457 86 A N 1.458 124.319 122.820 0.069 0.000 2.258 86 A HA 0.495 4.815 4.320 -0.000 0.000 0.316 86 A C 0.914 178.563 177.584 0.109 0.000 1.279 86 A CA -0.552 51.527 52.037 0.069 0.000 0.876 86 A CB 0.924 19.959 19.000 0.057 0.000 1.170 86 A HN 0.291 nan 8.150 nan 0.000 0.520 87 Q N 2.014 121.859 119.800 0.075 0.000 2.172 87 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 87 Q C 1.968 178.050 176.000 0.136 0.000 0.964 87 Q CA 1.775 57.630 55.803 0.086 0.000 0.855 87 Q CB 0.007 28.758 28.738 0.022 0.000 0.918 87 Q HN 1.015 nan 8.270 nan 0.000 0.444 88 S N -0.290 115.467 115.700 0.096 0.000 2.420 88 S HA -0.183 4.287 4.470 -0.000 0.000 0.237 88 S C 1.956 176.619 174.600 0.104 0.000 1.023 88 S CA 1.655 59.906 58.200 0.084 0.000 0.991 88 S CB -0.890 62.345 63.200 0.059 0.000 0.792 88 S HN 0.573 nan 8.310 nan 0.000 0.488 89 T N -1.970 112.669 114.554 0.141 0.000 3.023 89 T HA 0.098 4.448 4.350 -0.000 0.000 0.266 89 T C 1.370 176.197 174.700 0.211 0.000 1.093 89 T CA 0.550 62.750 62.100 0.167 0.000 1.129 89 T CB -0.659 68.322 68.868 0.188 0.000 0.899 89 T HN 0.396 nan 8.240 nan 0.000 0.491 90 F N 2.921 122.880 119.950 0.017 0.000 2.234 90 F HA 0.183 4.710 4.527 -0.000 0.000 0.296 90 F C 1.836 177.560 175.800 -0.127 0.000 1.089 90 F CA 0.710 58.602 58.000 -0.181 0.000 1.343 90 F CB -0.290 38.497 39.000 -0.355 0.000 1.040 90 F HN 0.045 nan 8.300 nan 0.000 0.498 91 N N 0.490 119.180 118.700 -0.017 0.000 2.459 91 N HA -0.124 4.616 4.740 -0.000 0.000 0.181 91 N C 1.015 176.484 175.510 -0.069 0.000 1.046 91 N CA 1.070 54.071 53.050 -0.082 0.000 0.904 91 N CB -0.522 37.978 38.487 0.023 0.000 0.964 91 N HN 0.325 nan 8.380 nan 0.000 0.444 92 D N 0.643 121.030 120.400 -0.022 0.000 2.310 92 D HA -0.014 4.626 4.640 -0.000 0.000 0.212 92 D C 1.936 178.233 176.300 -0.005 0.000 0.965 92 D CA 0.267 54.269 54.000 0.003 0.000 0.879 92 D CB -0.007 40.818 40.800 0.041 0.000 0.921 92 D HN 0.279 nan 8.370 nan 0.000 0.510 93 L N -0.033 121.170 121.223 -0.034 0.000 2.109 93 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 93 L C 2.377 179.280 176.870 0.054 0.000 1.086 93 L CA 0.555 55.417 54.840 0.036 0.000 0.760 93 L CB -0.305 41.798 42.059 0.072 0.000 0.910 93 L HN -0.030 nan 8.230 nan 0.000 0.437 94 Q N 1.577 121.397 119.800 0.034 0.000 1.998 94 Q HA -0.261 4.079 4.340 -0.000 0.000 0.209 94 Q C 1.209 177.191 176.000 -0.030 0.000 1.002 94 Q CA 2.439 58.286 55.803 0.074 0.000 0.858 94 Q CB -0.378 28.381 28.738 0.033 0.000 0.932 94 Q HN 0.637 nan 8.270 nan 0.000 0.416 95 D N -0.816 119.558 120.400 -0.043 0.000 2.325 95 D HA -0.014 4.626 4.640 -0.000 0.000 0.234 95 D C 1.195 177.441 176.300 -0.091 0.000 1.122 95 D CA 0.014 53.971 54.000 -0.071 0.000 0.850 95 D CB -0.087 40.682 40.800 -0.051 0.000 0.921 95 D HN 0.295 nan 8.370 nan 0.000 0.513 96 L N 0.126 121.289 121.223 -0.100 0.000 2.269 96 L HA 0.219 4.559 4.340 -0.000 0.000 0.200 96 L C 2.271 179.008 176.870 -0.222 0.000 1.069 96 L CA 0.789 55.559 54.840 -0.117 0.000 0.804 96 L CB -0.374 41.652 42.059 -0.056 0.000 0.987 96 L HN -0.053 nan 8.230 nan 0.000 0.468 97 R N 0.285 120.590 120.500 -0.325 0.000 2.091 97 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 97 R C 1.954 177.985 176.300 -0.448 0.000 1.136 97 R CA 2.166 57.919 56.100 -0.578 0.000 0.959 97 R CB -0.540 29.017 30.300 -1.238 0.000 0.856 97 R HN 0.478 nan 8.270 nan 0.000 0.437 98 E N -0.100 119.906 120.200 -0.324 0.000 2.110 98 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 98 E C 2.013 178.501 176.600 -0.187 0.000 0.988 98 E CA 1.116 57.380 56.400 -0.226 0.000 0.804 98 E CB -0.092 29.520 29.700 -0.147 0.000 0.745 98 E HN 0.484 nan 8.360 nan 0.000 0.458 99 Q N 0.536 120.228 119.800 -0.180 0.000 2.119 99 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 99 Q C 2.229 178.114 176.000 -0.191 0.000 0.972 99 Q CA 0.844 56.554 55.803 -0.154 0.000 0.847 99 Q CB 0.136 28.796 28.738 -0.130 0.000 0.903 99 Q HN 0.283 nan 8.270 nan 0.000 0.433 100 I N 1.217 121.623 120.570 -0.272 0.000 2.069 100 I HA -0.345 3.825 4.170 -0.000 0.000 0.237 100 I C 2.518 178.487 176.117 -0.246 0.000 1.053 100 I CA 1.316 62.402 61.300 -0.356 0.000 1.311 100 I CB -1.282 36.409 38.000 -0.516 0.000 1.030 100 I HN 0.296 nan 8.210 nan 0.000 0.398 101 L N -0.053 121.033 121.223 -0.227 0.000 2.081 101 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 101 L C 2.812 179.614 176.870 -0.113 0.000 1.080 101 L CA 1.453 56.198 54.840 -0.159 0.000 0.754 101 L CB -0.749 41.210 42.059 -0.166 0.000 0.893 101 L HN 0.250 nan 8.230 nan 0.000 0.433 102 R N -0.412 120.018 120.500 -0.117 0.000 2.073 102 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 102 R C 2.292 178.550 176.300 -0.069 0.000 1.134 102 R CA 1.357 57.407 56.100 -0.084 0.000 0.952 102 R CB -0.311 29.940 30.300 -0.083 0.000 0.850 102 R HN 0.145 nan 8.270 nan 0.000 0.433 103 V N 1.122 120.987 119.914 -0.081 0.000 2.379 103 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 103 V C 2.050 178.123 176.094 -0.035 0.000 1.044 103 V CA 1.497 63.763 62.300 -0.056 0.000 1.036 103 V CB -0.281 31.505 31.823 -0.062 0.000 0.664 103 V HN 0.210 nan 8.190 nan 0.000 0.453 104 K N -0.976 119.397 120.400 -0.046 0.000 2.288 104 K HA -0.104 4.216 4.320 -0.000 0.000 0.201 104 K C 1.302 177.896 176.600 -0.010 0.000 1.048 104 K CA 1.040 57.321 56.287 -0.010 0.000 0.956 104 K CB -0.321 32.177 32.500 -0.004 0.000 0.746 104 K HN 0.471 nan 8.250 nan 0.000 0.461 105 D N -1.028 119.356 120.400 -0.028 0.000 2.554 105 D HA -0.132 4.508 4.640 -0.000 0.000 0.178 105 D C -0.569 175.720 176.300 -0.019 0.000 1.054 105 D CA 1.862 55.849 54.000 -0.023 0.000 1.052 105 D CB -0.877 39.916 40.800 -0.012 0.000 1.112 105 D HN 0.298 nan 8.370 nan 0.000 0.448 106 T N -0.246 114.299 114.554 -0.015 0.000 2.948 106 T HA 0.441 4.791 4.350 -0.000 0.000 0.285 106 T C 0.669 175.355 174.700 -0.024 0.000 1.019 106 T CA -0.173 61.921 62.100 -0.010 0.000 1.013 106 T CB 1.605 70.477 68.868 0.007 0.000 1.117 106 T HN 0.139 nan 8.240 nan 0.000 0.533 107 D N -0.778 119.611 120.400 -0.019 0.000 2.340 107 D HA 0.008 4.648 4.640 -0.000 0.000 0.217 107 D C -0.179 176.121 176.300 0.001 0.000 1.081 107 D CA -0.150 53.834 54.000 -0.028 0.000 0.842 107 D CB 0.028 40.812 40.800 -0.027 0.000 0.934 107 D HN 0.368 nan 8.370 nan 0.000 0.511 108 D N 0.840 121.249 120.400 0.016 0.000 2.741 108 D HA 0.178 4.818 4.640 -0.000 0.000 0.233 108 D C -0.948 175.383 176.300 0.052 0.000 1.160 108 D CA -0.276 53.745 54.000 0.035 0.000 1.003 108 D CB 0.231 41.051 40.800 0.033 0.000 1.064 108 D HN -0.132 nan 8.370 nan 0.000 0.503 109 V N 2.627 122.579 119.914 0.063 0.000 2.483 109 V HA 0.391 4.511 4.120 -0.000 0.000 0.297 109 V C -2.097 174.081 176.094 0.141 0.000 1.027 109 V CA -2.086 60.281 62.300 0.113 0.000 0.855 109 V CB 1.724 33.617 31.823 0.116 0.000 0.995 109 V HN 0.219 nan 8.190 nan 0.000 0.424 110 P HA 0.111 nan 4.420 nan 0.000 0.253 110 P C -0.627 176.779 177.300 0.176 0.000 1.170 110 P CA 0.548 63.729 63.100 0.134 0.000 0.806 110 P CB 0.022 31.783 31.700 0.102 0.000 0.775 111 M N 5.081 124.773 119.600 0.155 0.000 2.327 111 M HA 0.553 5.033 4.480 -0.000 0.000 0.298 111 M C -1.551 174.849 176.300 0.167 0.000 1.065 111 M CA -0.679 54.729 55.300 0.179 0.000 0.916 111 M CB 1.796 34.488 32.600 0.153 0.000 1.630 111 M HN 0.167 nan 8.290 nan 0.000 0.442 112 I N 4.800 125.467 120.570 0.162 0.000 2.499 112 I HA 0.475 4.645 4.170 -0.000 0.000 0.288 112 I C -1.864 174.380 176.117 0.211 0.000 1.048 112 I CA -1.129 60.259 61.300 0.146 0.000 1.062 112 I CB 1.476 39.489 38.000 0.022 0.000 1.238 112 I HN 0.767 nan 8.210 nan 0.000 0.426 113 L N 8.655 130.065 121.223 0.311 0.000 2.305 113 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 113 L C -1.034 176.043 176.870 0.344 0.000 1.085 113 L CA -0.003 55.090 54.840 0.423 0.000 0.813 113 L CB 1.431 43.793 42.059 0.505 0.000 1.157 113 L HN 0.365 nan 8.230 nan 0.000 0.436 114 V N 5.034 125.104 119.914 0.259 0.000 2.357 114 V HA 0.403 4.523 4.120 -0.000 0.000 0.281 114 V C 0.646 176.604 176.094 -0.227 0.000 1.015 114 V CA -0.513 61.785 62.300 -0.005 0.000 0.827 114 V CB 1.207 32.984 31.823 -0.078 0.000 1.018 114 V HN 0.902 nan 8.190 nan 0.000 0.432 115 G N 3.200 111.815 108.800 -0.308 0.000 2.865 115 G HA2 0.156 4.116 3.960 -0.000 0.000 0.292 115 G HA3 0.156 4.116 3.960 -0.000 0.000 0.292 115 G C 0.063 174.703 174.900 -0.432 0.000 0.800 115 G CA -0.127 44.527 45.100 -0.743 0.000 1.838 115 G HN 0.621 nan 8.290 nan 0.000 0.535 116 N N 1.057 119.517 118.700 -0.401 0.000 2.347 116 N HA 0.201 4.941 4.740 -0.000 0.000 0.253 116 N C 0.852 176.285 175.510 -0.129 0.000 1.274 116 N CA -0.262 52.672 53.050 -0.194 0.000 0.941 116 N CB 0.312 38.729 38.487 -0.117 0.000 1.200 116 N HN 0.435 nan 8.380 nan 0.000 0.514 117 K N -0.699 119.664 120.400 -0.061 0.000 3.192 117 K HA -0.182 4.138 4.320 -0.000 0.000 0.278 117 K C 0.653 177.229 176.600 -0.039 0.000 1.164 117 K CA 0.721 56.991 56.287 -0.027 0.000 0.816 117 K CB -2.470 30.023 32.500 -0.010 0.000 1.256 117 K HN 0.694 nan 8.250 nan 0.000 0.497 118 C N -0.869 118.398 119.300 -0.056 0.000 2.511 118 C HA -0.004 4.456 4.460 -0.000 0.000 0.277 118 C C 2.034 176.998 174.990 -0.044 0.000 1.451 118 C CA 0.472 59.459 59.018 -0.051 0.000 1.735 118 C CB -0.530 27.171 27.740 -0.065 0.000 1.704 118 C HN 0.552 nan 8.230 nan 0.000 0.571 119 D N 1.838 122.210 120.400 -0.047 0.000 2.269 119 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 119 D C 1.012 177.289 176.300 -0.039 0.000 0.963 119 D CA 0.618 54.588 54.000 -0.051 0.000 0.864 119 D CB -0.519 40.237 40.800 -0.073 0.000 0.936 119 D HN 0.579 nan 8.370 nan 0.000 0.505 120 L N 1.213 122.419 121.223 -0.029 0.000 2.648 120 L HA 0.216 4.556 4.340 -0.000 0.000 0.238 120 L C 1.501 178.361 176.870 -0.016 0.000 1.316 120 L CA -0.386 54.442 54.840 -0.019 0.000 1.241 120 L CB 0.354 42.407 42.059 -0.010 0.000 1.499 120 L HN -0.191 nan 8.230 nan 0.000 0.411 121 E N 1.770 121.959 120.200 -0.019 0.000 2.118 121 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 121 E C 1.480 178.073 176.600 -0.013 0.000 0.992 121 E CA 2.004 58.395 56.400 -0.016 0.000 0.804 121 E CB 0.143 29.832 29.700 -0.017 0.000 0.741 121 E HN 0.767 nan 8.360 nan 0.000 0.458 122 D N -0.827 119.565 120.400 -0.012 0.000 2.371 122 D HA -0.109 4.531 4.640 -0.000 0.000 0.221 122 D C 1.197 177.492 176.300 -0.008 0.000 0.986 122 D CA 0.717 54.711 54.000 -0.010 0.000 0.899 122 D CB -0.035 40.760 40.800 -0.009 0.000 0.902 122 D HN 0.283 nan 8.370 nan 0.000 0.530 123 E N -0.258 119.938 120.200 -0.007 0.000 2.481 123 E HA 0.037 4.387 4.350 -0.000 0.000 0.198 123 E C 0.397 176.995 176.600 -0.003 0.000 1.027 123 E CA -0.462 55.936 56.400 -0.004 0.000 0.900 123 E CB 0.325 30.024 29.700 -0.001 0.000 0.993 123 E HN 0.220 nan 8.360 nan 0.000 0.482 124 R N 1.525 122.022 120.500 -0.006 0.000 2.502 124 R HA -0.021 4.319 4.340 -0.000 0.000 0.292 124 R C 0.926 177.217 176.300 -0.015 0.000 0.998 124 R CA 0.235 56.331 56.100 -0.007 0.000 1.056 124 R CB 0.554 30.849 30.300 -0.009 0.000 0.939 124 R HN 0.029 nan 8.270 nan 0.000 0.411 125 V N 1.807 121.710 119.914 -0.019 0.000 3.539 125 V HA 0.228 4.348 4.120 -0.000 0.000 0.262 125 V C 0.118 176.161 176.094 -0.084 0.000 1.381 125 V CA -0.134 62.144 62.300 -0.038 0.000 1.060 125 V CB 0.721 32.529 31.823 -0.024 0.000 0.842 125 V HN 0.350 nan 8.190 nan 0.000 0.445 126 V N 3.035 122.893 119.914 -0.094 0.000 2.406 126 V HA 0.754 4.874 4.120 -0.000 0.000 0.272 126 V C 1.244 177.252 176.094 -0.143 0.000 1.043 126 V CA 0.176 62.346 62.300 -0.218 0.000 0.915 126 V CB 0.311 31.996 31.823 -0.230 0.000 0.988 126 V HN 0.456 nan 8.190 nan 0.000 0.466 127 G N 2.978 111.668 108.800 -0.184 0.000 2.594 127 G HA2 0.207 4.167 3.960 -0.000 0.000 0.243 127 G HA3 0.207 4.167 3.960 -0.000 0.000 0.243 127 G C 0.729 175.597 174.900 -0.052 0.000 1.229 127 G CA -0.175 44.864 45.100 -0.103 0.000 0.843 127 G HN 0.835 nan 8.290 nan 0.000 0.578 128 K N -0.184 120.220 120.400 0.006 0.000 2.057 128 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 128 K C 2.179 178.809 176.600 0.051 0.000 1.049 128 K CA 1.594 57.930 56.287 0.082 0.000 0.931 128 K CB -0.035 32.507 32.500 0.070 0.000 0.714 128 K HN 0.405 nan 8.250 nan 0.000 0.440 129 E N 0.858 121.049 120.200 -0.015 0.000 2.077 129 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 129 E C 2.028 178.554 176.600 -0.124 0.000 0.989 129 E CA 1.059 57.428 56.400 -0.053 0.000 0.800 129 E CB -0.127 29.545 29.700 -0.047 0.000 0.746 129 E HN 0.424 nan 8.360 nan 0.000 0.452 130 Q N -0.579 119.126 119.800 -0.157 0.000 2.012 130 Q HA -0.199 4.141 4.340 -0.000 0.000 0.211 130 Q C 2.147 177.996 176.000 -0.250 0.000 1.009 130 Q CA 1.933 57.598 55.803 -0.231 0.000 0.866 130 Q CB -0.572 27.927 28.738 -0.399 0.000 0.945 130 Q HN 0.363 nan 8.270 nan 0.000 0.414 131 G N 0.039 108.652 108.800 -0.311 0.000 2.422 131 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 131 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 131 G C 1.356 175.644 174.900 -1.020 0.000 1.140 131 G CA 0.370 45.226 45.100 -0.407 0.000 0.775 131 G HN 0.192 nan 8.290 nan 0.000 0.545 132 Q N 0.697 119.976 119.800 -0.868 0.000 2.061 132 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 132 Q C 2.225 177.976 176.000 -0.415 0.000 0.984 132 Q CA 1.223 56.626 55.803 -0.666 0.000 0.846 132 Q CB -0.285 28.378 28.738 -0.124 0.000 0.902 132 Q HN 0.367 nan 8.270 nan 0.000 0.421 133 N N 0.095 118.616 118.700 -0.299 0.000 2.446 133 N HA -0.060 4.680 4.740 -0.000 0.000 0.179 133 N C 1.450 176.793 175.510 -0.278 0.000 1.054 133 N CA 0.133 53.053 53.050 -0.217 0.000 0.905 133 N CB -0.053 38.350 38.487 -0.141 0.000 0.973 133 N HN 0.205 nan 8.380 nan 0.000 0.448 134 L N 0.480 121.472 121.223 -0.386 0.000 2.179 134 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 134 L C 1.779 178.136 176.870 -0.855 0.000 1.096 134 L CA 0.988 55.477 54.840 -0.584 0.000 0.779 134 L CB -0.699 41.009 42.059 -0.585 0.000 0.922 134 L HN 0.026 nan 8.230 nan 0.000 0.443 135 A N 0.335 122.766 122.820 -0.649 0.000 1.930 135 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 135 A C 2.286 179.769 177.584 -0.169 0.000 1.175 135 A CA 1.213 53.015 52.037 -0.393 0.000 0.627 135 A CB -0.423 18.447 19.000 -0.217 0.000 0.815 135 A HN 0.439 nan 8.150 nan 0.000 0.443 136 R N -0.638 119.759 120.500 -0.171 0.000 2.073 136 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 136 R C 2.403 178.678 176.300 -0.042 0.000 1.134 136 R CA 1.635 57.694 56.100 -0.068 0.000 0.952 136 R CB -0.423 29.835 30.300 -0.070 0.000 0.850 136 R HN 0.657 nan 8.270 nan 0.000 0.433 137 Q N -0.576 119.151 119.800 -0.121 0.000 2.248 137 Q HA -0.173 4.167 4.340 -0.000 0.000 0.208 137 Q C 0.213 176.303 176.000 0.150 0.000 0.984 137 Q CA 0.860 56.635 55.803 -0.046 0.000 0.875 137 Q CB 0.034 28.689 28.738 -0.139 0.000 0.910 137 Q HN 0.374 nan 8.270 nan 0.000 0.433 138 W N 2.833 124.115 121.300 -0.030 0.000 1.694 138 W HA 0.144 4.804 4.660 0.000 0.000 0.425 138 W C -0.126 176.392 176.519 -0.001 0.000 0.615 138 W CA -0.995 56.339 57.345 -0.019 0.000 2.237 138 W CB -1.979 27.470 29.460 -0.019 0.000 1.478 138 W HN 0.299 nan 8.180 nan 0.000 0.427 139 N N 0.936 119.746 118.700 0.184 0.000 2.780 139 N HA -0.363 4.377 4.740 -0.000 0.000 0.296 139 N C 0.160 175.734 175.510 0.107 0.000 1.074 139 N CA 0.892 54.008 53.050 0.110 0.000 0.806 139 N CB -1.090 37.446 38.487 0.082 0.000 0.966 139 N HN 0.362 nan 8.380 nan 0.000 0.585 140 N N -1.064 117.690 118.700 0.090 0.000 2.688 140 N HA -0.247 4.493 4.740 -0.000 0.000 0.258 140 N C -0.145 175.437 175.510 0.120 0.000 1.016 140 N CA 1.185 54.286 53.050 0.085 0.000 0.747 140 N CB -1.192 37.334 38.487 0.066 0.000 0.895 140 N HN 0.706 nan 8.380 nan 0.000 0.543 141 C N 0.651 120.050 119.300 0.165 0.000 2.604 141 C HA 0.539 4.999 4.460 -0.000 0.000 0.396 141 C C 1.362 176.470 174.990 0.197 0.000 1.282 141 C CA -0.178 58.968 59.018 0.214 0.000 2.292 141 C CB -0.089 27.867 27.740 0.360 0.000 2.633 141 C HN 0.562 nan 8.230 nan 0.000 0.620 142 A N 4.767 127.700 122.820 0.188 0.000 2.488 142 A HA 0.537 4.857 4.320 -0.000 0.000 0.249 142 A C -0.669 177.065 177.584 0.249 0.000 1.083 142 A CA 0.095 52.234 52.037 0.170 0.000 0.768 142 A CB -0.110 18.956 19.000 0.110 0.000 1.017 142 A HN 1.183 nan 8.150 nan 0.000 0.496 143 F N 3.121 123.100 119.950 0.048 0.000 2.596 143 F HA 0.653 5.180 4.527 -0.000 0.000 0.311 143 F C -1.452 174.360 175.800 0.020 0.000 1.116 143 F CA -1.212 56.816 58.000 0.046 0.000 0.957 143 F CB 1.661 40.690 39.000 0.048 0.000 1.250 143 F HN 0.628 nan 8.300 nan 0.000 0.444 144 L N 1.764 122.397 121.223 -0.982 0.000 2.582 144 L HA 0.611 4.951 4.340 -0.000 0.000 0.257 144 L C -1.417 174.951 176.870 -0.837 0.000 0.974 144 L CA -1.039 53.227 54.840 -0.956 0.000 0.851 144 L CB 1.842 43.653 42.059 -0.415 0.000 1.424 144 L HN 0.582 nan 8.230 nan 0.000 0.412 145 E N 0.709 120.547 120.200 -0.603 0.000 2.266 145 E HA 0.748 5.098 4.350 -0.000 0.000 0.277 145 E C -0.905 175.556 176.600 -0.231 0.000 1.018 145 E CA -0.591 55.608 56.400 -0.335 0.000 0.840 145 E CB 1.648 31.233 29.700 -0.191 0.000 1.082 145 E HN 0.695 nan 8.360 nan 0.000 0.395 146 S N 1.061 116.648 115.700 -0.188 0.000 2.570 146 S HA 0.514 4.984 4.470 -0.000 0.000 0.286 146 S C -1.022 173.524 174.600 -0.090 0.000 1.099 146 S CA -0.879 57.239 58.200 -0.138 0.000 0.913 146 S CB 1.955 65.067 63.200 -0.147 0.000 1.085 146 S HN 0.341 nan 8.310 nan 0.000 0.480 147 S N 0.589 116.255 115.700 -0.056 0.000 2.779 147 S HA 0.568 5.038 4.470 -0.000 0.000 0.293 147 S C 0.584 175.193 174.600 0.015 0.000 1.150 147 S CA -0.286 57.898 58.200 -0.028 0.000 1.057 147 S CB 0.850 64.018 63.200 -0.054 0.000 1.021 147 S HN 0.889 nan 8.310 nan 0.000 0.485 148 A N 4.869 127.749 122.820 0.100 0.000 2.015 148 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 148 A C 1.978 179.672 177.584 0.183 0.000 1.163 148 A CA 1.289 53.462 52.037 0.227 0.000 0.646 148 A CB -0.308 18.904 19.000 0.354 0.000 0.806 148 A HN 0.789 nan 8.150 nan 0.000 0.448 149 K N -0.447 119.873 120.400 -0.134 0.000 2.076 149 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 149 K C 2.020 178.390 176.600 -0.383 0.000 1.051 149 K CA 1.209 57.038 56.287 -0.764 0.000 0.949 149 K CB -0.034 31.984 32.500 -0.804 0.000 0.726 149 K HN 0.478 nan 8.250 nan 0.000 0.443 150 S N 0.334 115.916 115.700 -0.197 0.000 2.321 150 S HA -0.005 4.465 4.470 -0.000 0.000 0.188 150 S C 1.201 175.758 174.600 -0.072 0.000 1.080 150 S CA 1.087 59.213 58.200 -0.123 0.000 1.198 150 S CB 0.008 63.155 63.200 -0.089 0.000 0.926 150 S HN 0.174 nan 8.310 nan 0.000 0.426 151 K N -0.857 119.518 120.400 -0.042 0.000 1.715 151 K HA 0.243 4.563 4.320 -0.000 0.000 0.119 151 K C -0.822 175.768 176.600 -0.016 0.000 2.136 151 K CA 0.013 56.293 56.287 -0.012 0.000 0.984 151 K CB -0.692 31.801 32.500 -0.011 0.000 2.256 151 K HN 0.290 nan 8.250 nan 0.000 0.370 152 I N 3.365 123.914 120.570 -0.035 0.000 2.943 152 I HA -0.157 4.013 4.170 -0.000 0.000 0.296 152 I C 0.172 176.253 176.117 -0.061 0.000 1.220 152 I CA 0.723 61.994 61.300 -0.048 0.000 1.409 152 I CB -0.095 37.869 38.000 -0.060 0.000 1.374 152 I HN 0.377 nan 8.210 nan 0.000 0.545 153 N N 3.416 122.078 118.700 -0.065 0.000 2.678 153 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 153 N C 1.101 176.547 175.510 -0.107 0.000 1.136 153 N CA 0.962 53.955 53.050 -0.095 0.000 0.757 153 N CB -0.882 37.523 38.487 -0.136 0.000 1.135 153 N HN 0.502 nan 8.380 nan 0.000 0.565 154 V N 0.189 120.075 119.914 -0.047 0.000 2.343 154 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 154 V C 2.057 178.161 176.094 0.017 0.000 1.051 154 V CA 2.187 64.493 62.300 0.009 0.000 1.036 154 V CB -0.229 31.654 31.823 0.100 0.000 0.654 154 V HN 0.366 nan 8.190 nan 0.000 0.451 155 N N 0.124 118.814 118.700 -0.017 0.000 2.148 155 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 155 N C 1.806 177.024 175.510 -0.487 0.000 1.031 155 N CA 1.031 53.971 53.050 -0.183 0.000 0.848 155 N CB -0.378 37.976 38.487 -0.221 0.000 1.005 155 N HN 0.435 nan 8.380 nan 0.000 0.427 156 E N 0.603 120.632 120.200 -0.285 0.000 2.273 156 E HA -0.129 4.221 4.350 -0.000 0.000 0.198 156 E C 1.641 178.099 176.600 -0.236 0.000 1.002 156 E CA 0.370 56.666 56.400 -0.174 0.000 0.828 156 E CB -0.160 29.491 29.700 -0.082 0.000 0.747 156 E HN 0.299 nan 8.360 nan 0.000 0.491 157 I N -0.192 120.139 120.570 -0.398 0.000 2.069 157 I HA -0.289 3.881 4.170 -0.000 0.000 0.237 157 I C 1.856 177.601 176.117 -0.620 0.000 1.053 157 I CA 1.762 62.688 61.300 -0.623 0.000 1.311 157 I CB -1.125 36.197 38.000 -1.129 0.000 1.030 157 I HN 0.139 nan 8.210 nan 0.000 0.398 158 F N -0.859 118.831 119.950 -0.433 0.000 2.416 158 F HA -0.080 4.447 4.527 0.000 0.000 0.296 158 F C 2.455 178.191 175.800 -0.107 0.000 1.099 158 F CA 0.402 58.176 58.000 -0.376 0.000 1.427 158 F CB -0.968 37.572 39.000 -0.768 0.000 1.079 158 F HN -0.030 nan 8.300 nan 0.000 0.536 159 Y N 0.384 120.672 120.300 -0.020 0.000 2.181 159 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 159 Y C 2.162 178.026 175.900 -0.060 0.000 1.146 159 Y CA 0.922 59.008 58.100 -0.025 0.000 1.164 159 Y CB -1.235 37.233 38.460 0.013 0.000 0.982 159 Y HN 0.081 nan 8.280 nan 0.000 0.515 160 D N -0.436 120.018 120.400 0.090 0.000 2.371 160 D HA -0.046 4.594 4.640 -0.000 0.000 0.221 160 D C 1.885 178.194 176.300 0.014 0.000 0.986 160 D CA 0.369 54.389 54.000 0.034 0.000 0.899 160 D CB -0.117 40.686 40.800 0.005 0.000 0.902 160 D HN 0.247 nan 8.370 nan 0.000 0.530 161 L N -0.985 120.237 121.223 -0.001 0.000 2.168 161 L HA -0.025 4.315 4.340 -0.000 0.000 0.203 161 L C 2.298 179.172 176.870 0.007 0.000 1.078 161 L CA 0.245 55.089 54.840 0.006 0.000 0.780 161 L CB -0.158 41.897 42.059 -0.007 0.000 0.939 161 L HN -0.030 nan 8.230 nan 0.000 0.451 162 V N 0.119 119.991 119.914 -0.069 0.000 2.287 162 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 162 V C 2.552 178.601 176.094 -0.074 0.000 1.053 162 V CA 1.786 63.933 62.300 -0.255 0.000 1.027 162 V CB -0.679 30.837 31.823 -0.513 0.000 0.646 162 V HN 0.404 nan 8.190 nan 0.000 0.447 163 R N -0.524 119.957 120.500 -0.031 0.000 2.139 163 R HA -0.222 4.118 4.340 -0.000 0.000 0.243 163 R C 2.371 178.697 176.300 0.043 0.000 1.145 163 R CA 1.668 57.774 56.100 0.011 0.000 0.976 163 R CB -0.233 30.079 30.300 0.020 0.000 0.866 163 R HN 0.636 nan 8.270 nan 0.000 0.449 164 Q N -0.314 119.517 119.800 0.053 0.000 2.212 164 Q HA 0.017 4.357 4.340 -0.000 0.000 0.199 164 Q C 1.980 178.035 176.000 0.092 0.000 0.950 164 Q CA 0.769 56.614 55.803 0.070 0.000 0.863 164 Q CB 0.250 29.030 28.738 0.070 0.000 0.944 164 Q HN 0.354 nan 8.270 nan 0.000 0.465 165 I N 0.941 121.588 120.570 0.128 0.000 2.439 165 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 165 I C 1.561 177.782 176.117 0.174 0.000 1.139 165 I CA 0.518 61.924 61.300 0.177 0.000 1.438 165 I CB -0.138 38.051 38.000 0.315 0.000 1.085 165 I HN 0.158 nan 8.210 nan 0.000 0.427 166 N N 0.825 119.633 118.700 0.182 0.000 2.120 166 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 166 N C 1.224 176.785 175.510 0.085 0.000 1.024 166 N CA 0.740 53.873 53.050 0.140 0.000 0.852 166 N CB -0.286 38.270 38.487 0.116 0.000 1.003 166 N HN 0.267 nan 8.380 nan 0.000 0.424 167 R N 0.000 120.544 120.500 0.073 0.000 2.786 167 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 167 R CA 0.000 56.133 56.100 0.056 0.000 0.921 167 R CB 0.000 30.331 30.300 0.053 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535