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 3hh0_1_D DATA FIRST_RESID 1 DATA SEQUENCE LAWLISEFAS VGDVTVRALR YYDKINLLKP SDYTEGGHRL YTKDDLYVLQ DATA SEQUENCE QIQSFKHLGF SLGEIQNIIL QRDIETEVFL RQXHFQREVL LAEQERIAKV DATA SEQUENCE LSHXDEXTKK FQKEERVNVA LFSSFLQTFI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.652 176.870 -0.363 0.000 1.165 1 L CA 0.000 54.612 54.840 -0.380 0.000 0.813 1 L CB 0.000 41.706 42.059 -0.588 0.000 0.961 2 A N 1.111 123.632 122.820 -0.498 0.000 2.427 2 A HA 0.838 5.164 4.320 0.011 0.000 0.298 2 A C -2.202 175.227 177.584 -0.259 0.000 1.036 2 A CA -0.373 51.512 52.037 -0.254 0.000 0.701 2 A CB 1.487 20.397 19.000 -0.150 0.000 1.250 2 A HN 0.567 nan 8.150 nan 0.000 0.412 3 W N 3.297 124.619 121.300 0.037 0.000 2.619 3 W HA 0.435 5.104 4.660 0.014 0.000 0.327 3 W C -0.813 175.778 176.519 0.119 0.000 1.027 3 W CA -0.678 56.737 57.345 0.118 0.000 1.233 3 W CB 1.722 31.347 29.460 0.274 0.000 1.370 3 W HN 0.560 nan 8.180 nan 0.000 0.453 4 L N 4.001 125.408 121.223 0.306 0.000 2.439 4 L HA 0.073 4.420 4.340 0.011 0.000 0.269 4 L C 2.008 179.067 176.870 0.315 0.000 1.179 4 L CA -0.120 54.836 54.840 0.193 0.000 0.828 4 L CB 0.908 43.019 42.059 0.085 0.000 1.106 4 L HN 0.503 nan 8.230 nan 0.000 0.467 5 I N 1.085 121.839 120.570 0.305 0.000 2.121 5 I HA -0.429 3.748 4.170 0.011 0.000 0.243 5 I C 2.491 178.763 176.117 0.258 0.000 1.047 5 I CA 2.157 63.693 61.300 0.393 0.000 1.308 5 I CB 0.152 38.337 38.000 0.309 0.000 1.015 5 I HN 0.846 nan 8.210 nan 0.000 0.410 6 S N 0.083 115.884 115.700 0.169 0.000 2.399 6 S HA -0.227 4.250 4.470 0.011 0.000 0.231 6 S C 1.697 176.364 174.600 0.111 0.000 1.022 6 S CA 1.816 60.079 58.200 0.106 0.000 0.983 6 S CB -0.389 62.854 63.200 0.071 0.000 0.803 6 S HN 0.642 nan 8.310 nan 0.000 0.480 7 E N -0.544 119.771 120.200 0.191 0.000 2.158 7 E HA -0.050 4.306 4.350 0.011 0.000 0.191 7 E C 1.682 178.398 176.600 0.194 0.000 0.982 7 E CA 0.705 57.252 56.400 0.245 0.000 0.823 7 E CB -0.272 29.661 29.700 0.389 0.000 0.766 7 E HN 0.568 nan 8.360 nan 0.000 0.468 8 F N 2.332 122.266 119.950 -0.028 0.000 2.113 8 F HA -0.074 4.462 4.527 0.015 0.000 0.297 8 F C 2.346 177.910 175.800 -0.392 0.000 1.103 8 F CA 1.122 58.864 58.000 -0.430 0.000 1.248 8 F CB -0.541 38.206 39.000 -0.421 0.000 0.999 8 F HN -0.030 nan 8.300 nan 0.000 0.475 9 A N -0.774 121.929 122.820 -0.195 0.000 1.873 9 A HA -0.283 4.044 4.320 0.011 0.000 0.218 9 A C 2.426 179.854 177.584 -0.260 0.000 1.193 9 A CA 2.370 54.262 52.037 -0.241 0.000 0.629 9 A CB -1.620 17.328 19.000 -0.087 0.000 0.826 9 A HN 0.446 nan 8.150 nan 0.000 0.447 10 S N -1.146 114.459 115.700 -0.160 0.000 2.370 10 S HA -0.130 4.346 4.470 0.011 0.000 0.226 10 S C 1.875 176.372 174.600 -0.172 0.000 1.033 10 S CA 1.644 59.770 58.200 -0.124 0.000 1.011 10 S CB -0.488 62.688 63.200 -0.040 0.000 0.852 10 S HN 0.606 nan 8.310 nan 0.000 0.457 11 V N 0.685 120.446 119.914 -0.255 0.000 3.041 11 V HA 0.276 4.402 4.120 0.011 0.000 0.260 11 V C 1.590 177.443 176.094 -0.402 0.000 1.105 11 V CA 1.574 63.706 62.300 -0.279 0.000 1.125 11 V CB -0.132 31.516 31.823 -0.292 0.000 0.730 11 V HN 0.574 nan 8.190 nan 0.000 0.479 12 G N -0.988 107.496 108.800 -0.526 0.000 3.519 12 G HA2 0.125 4.091 3.960 0.011 0.000 0.269 12 G HA3 0.125 4.091 3.960 0.011 0.000 0.269 12 G C 0.273 174.976 174.900 -0.329 0.000 1.028 12 G CA 0.434 45.229 45.100 -0.508 0.000 0.809 12 G HN 0.516 nan 8.290 nan 0.000 0.521 13 D N -0.330 119.918 120.400 -0.253 0.000 2.704 13 D HA -0.172 4.475 4.640 0.011 0.000 0.232 13 D C -0.181 176.024 176.300 -0.159 0.000 1.183 13 D CA 0.579 54.476 54.000 -0.170 0.000 0.647 13 D CB -0.918 39.803 40.800 -0.132 0.000 1.013 13 D HN 0.178 nan 8.370 nan 0.000 0.415 14 V N 0.159 119.959 119.914 -0.189 0.000 2.962 14 V HA 0.597 4.724 4.120 0.011 0.000 0.313 14 V C 0.747 176.755 176.094 -0.143 0.000 1.099 14 V CA -0.292 61.913 62.300 -0.158 0.000 0.971 14 V CB 2.235 33.949 31.823 -0.182 0.000 1.028 14 V HN 0.350 nan 8.190 nan 0.000 0.430 15 T N 0.487 114.970 114.554 -0.118 0.000 2.868 15 T HA 0.333 4.689 4.350 0.011 0.000 0.292 15 T C 1.093 175.747 174.700 -0.077 0.000 1.028 15 T CA -0.359 61.687 62.100 -0.090 0.000 1.059 15 T CB 1.371 70.192 68.868 -0.080 0.000 0.991 15 T HN 0.285 nan 8.240 nan 0.000 0.531 16 V N 1.560 121.452 119.914 -0.036 0.000 2.594 16 V HA -0.103 4.024 4.120 0.011 0.000 0.253 16 V C 2.897 178.996 176.094 0.007 0.000 1.069 16 V CA 2.052 64.358 62.300 0.009 0.000 1.082 16 V CB -1.126 30.717 31.823 0.033 0.000 0.680 16 V HN 0.958 nan 8.190 nan 0.000 0.469 17 R N 0.717 121.203 120.500 -0.024 0.000 2.075 17 R HA -0.120 4.226 4.340 0.011 0.000 0.232 17 R C 2.272 178.533 176.300 -0.064 0.000 1.126 17 R CA 1.661 57.743 56.100 -0.031 0.000 0.963 17 R CB -0.458 29.812 30.300 -0.050 0.000 0.858 17 R HN 0.433 nan 8.270 nan 0.000 0.435 18 A N 1.130 123.864 122.820 -0.144 0.000 1.902 18 A HA -0.098 4.228 4.320 0.011 0.000 0.217 18 A C 2.203 179.571 177.584 -0.361 0.000 1.181 18 A CA 1.212 53.062 52.037 -0.311 0.000 0.623 18 A CB -0.569 18.194 19.000 -0.396 0.000 0.818 18 A HN 0.369 nan 8.150 nan 0.000 0.443 19 L N -1.247 119.882 121.223 -0.156 0.000 2.079 19 L HA -0.190 4.157 4.340 0.011 0.000 0.210 19 L C 2.811 179.768 176.870 0.144 0.000 1.081 19 L CA 1.459 56.321 54.840 0.036 0.000 0.752 19 L CB -0.354 41.774 42.059 0.115 0.000 0.896 19 L HN 0.338 nan 8.230 nan 0.000 0.433 20 R N -1.686 118.883 120.500 0.114 0.000 2.148 20 R HA -0.169 4.177 4.340 0.011 0.000 0.223 20 R C 2.169 178.572 176.300 0.171 0.000 1.088 20 R CA 1.073 57.261 56.100 0.147 0.000 0.985 20 R CB -0.197 30.174 30.300 0.118 0.000 0.880 20 R HN 0.282 nan 8.270 nan 0.000 0.451 21 Y N -0.474 119.823 120.300 -0.005 0.000 2.206 21 Y HA -0.180 4.375 4.550 0.009 0.000 0.292 21 Y C 1.444 177.436 175.900 0.154 0.000 1.123 21 Y CA 1.203 59.316 58.100 0.022 0.000 1.142 21 Y CB -0.177 38.239 38.460 -0.072 0.000 1.006 21 Y HN -0.030 nan 8.280 nan 0.000 0.518 22 Y N 0.412 120.737 120.300 0.042 0.000 2.333 22 Y HA -0.151 4.404 4.550 0.008 0.000 0.290 22 Y C 2.344 178.233 175.900 -0.017 0.000 1.144 22 Y CA 1.184 59.256 58.100 -0.047 0.000 1.228 22 Y CB -0.954 37.547 38.460 0.068 0.000 0.985 22 Y HN 0.293 nan 8.280 nan 0.000 0.542 23 D N -0.016 120.509 120.400 0.208 0.000 2.120 23 D HA -0.121 4.525 4.640 0.011 0.000 0.202 23 D C 2.166 178.519 176.300 0.088 0.000 0.972 23 D CA 1.101 55.199 54.000 0.162 0.000 0.837 23 D CB 0.002 40.915 40.800 0.187 0.000 0.989 23 D HN 0.190 nan 8.370 nan 0.000 0.469 24 K N 0.335 120.773 120.400 0.063 0.000 2.009 24 K HA -0.111 4.215 4.320 0.011 0.000 0.210 24 K C 2.266 178.851 176.600 -0.025 0.000 1.049 24 K CA 1.633 57.939 56.287 0.031 0.000 0.929 24 K CB -0.362 32.173 32.500 0.059 0.000 0.714 24 K HN 0.350 nan 8.250 nan 0.000 0.440 25 I N -1.728 118.766 120.570 -0.127 0.000 3.334 25 I HA -0.043 4.133 4.170 0.011 0.000 0.282 25 I C 0.205 176.282 176.117 -0.067 0.000 1.313 25 I CA 0.507 61.724 61.300 -0.139 0.000 1.396 25 I CB -0.320 37.501 38.000 -0.299 0.000 1.054 25 I HN 0.318 nan 8.210 nan 0.000 0.495 26 N N 0.763 119.449 118.700 -0.024 0.000 2.776 26 N HA -0.195 4.551 4.740 0.011 0.000 0.249 26 N C 0.623 176.132 175.510 -0.003 0.000 1.111 26 N CA 0.788 53.841 53.050 0.006 0.000 0.711 26 N CB -0.897 37.591 38.487 0.002 0.000 1.065 26 N HN 0.500 nan 8.380 nan 0.000 0.556 27 L N 0.160 121.375 121.223 -0.014 0.000 2.202 27 L HA 0.327 4.674 4.340 0.011 0.000 0.205 27 L C 0.445 177.301 176.870 -0.023 0.000 1.083 27 L CA 1.321 56.125 54.840 -0.059 0.000 0.790 27 L CB 0.225 42.182 42.059 -0.169 0.000 0.942 27 L HN 0.313 nan 8.230 nan 0.000 0.452 28 L N 0.557 121.820 121.223 0.067 0.000 2.620 28 L HA 0.392 4.738 4.340 0.011 0.000 0.261 28 L C -1.077 175.914 176.870 0.202 0.000 0.978 28 L CA -0.309 54.611 54.840 0.133 0.000 0.897 28 L CB 0.905 43.064 42.059 0.166 0.000 1.207 28 L HN -0.071 nan 8.230 nan 0.000 0.425 29 K N 5.787 126.273 120.400 0.144 0.000 2.138 29 K HA 0.603 4.930 4.320 0.011 0.000 0.263 29 K C -2.438 174.191 176.600 0.047 0.000 0.965 29 K CA -1.773 54.587 56.287 0.121 0.000 0.868 29 K CB 1.361 33.922 32.500 0.101 0.000 1.083 29 K HN 0.392 nan 8.250 nan 0.000 0.443 30 P HA 0.013 nan 4.420 nan 0.000 0.268 30 P C -0.205 176.909 177.300 -0.310 0.000 1.204 30 P CA 0.061 62.828 63.100 -0.555 0.000 0.768 30 P CB 1.170 32.059 31.700 -1.352 0.000 0.842 31 S N 0.842 116.421 115.700 -0.202 0.000 2.447 31 S HA -0.024 4.452 4.470 0.011 0.000 0.233 31 S C 0.614 175.164 174.600 -0.084 0.000 1.006 31 S CA 1.017 59.169 58.200 -0.081 0.000 0.957 31 S CB -0.194 62.989 63.200 -0.029 0.000 0.773 31 S HN 0.580 nan 8.310 nan 0.000 0.507 32 D N -1.563 118.706 120.400 -0.217 0.000 2.581 32 D HA 0.481 5.127 4.640 0.011 0.000 0.232 32 D C -1.425 174.675 176.300 -0.333 0.000 1.143 32 D CA -0.388 53.528 54.000 -0.141 0.000 0.881 32 D CB 1.663 42.407 40.800 -0.093 0.000 1.500 32 D HN 0.057 nan 8.370 nan 0.000 0.458 33 Y N -0.307 119.942 120.300 -0.086 0.000 2.512 33 Y HA 0.274 4.831 4.550 0.012 0.000 0.348 33 Y C 0.874 176.753 175.900 -0.035 0.000 0.990 33 Y CA -0.613 57.444 58.100 -0.072 0.000 1.033 33 Y CB 2.186 40.607 38.460 -0.066 0.000 1.259 33 Y HN 0.116 nan 8.280 nan 0.000 0.461 34 T N 0.445 115.081 114.554 0.136 0.000 2.766 34 T HA 0.005 4.361 4.350 0.011 0.000 0.295 34 T C 1.044 175.803 174.700 0.099 0.000 1.024 34 T CA -0.026 62.138 62.100 0.107 0.000 1.018 34 T CB 0.688 69.651 68.868 0.158 0.000 1.002 34 T HN 0.784 nan 8.240 nan 0.000 0.532 35 E N 0.430 120.669 120.200 0.065 0.000 2.482 35 E HA 0.144 4.500 4.350 0.011 0.000 0.196 35 E C 1.464 178.075 176.600 0.019 0.000 1.047 35 E CA 0.515 56.938 56.400 0.037 0.000 0.869 35 E CB -0.274 29.441 29.700 0.026 0.000 0.836 35 E HN 0.667 nan 8.360 nan 0.000 0.520 36 G N -1.513 107.302 108.800 0.025 0.000 3.805 36 G HA2 0.424 4.391 3.960 0.011 0.000 0.290 36 G HA3 0.424 4.391 3.960 0.011 0.000 0.290 36 G C 0.895 175.708 174.900 -0.145 0.000 1.077 36 G CA 0.023 45.101 45.100 -0.036 0.000 0.852 36 G HN 0.361 nan 8.290 nan 0.000 0.531 37 G N 0.204 108.961 108.800 -0.072 0.000 2.336 37 G HA2 -0.285 3.681 3.960 0.011 0.000 0.233 37 G HA3 -0.285 3.681 3.960 0.011 0.000 0.233 37 G C 0.481 175.404 174.900 0.038 0.000 1.053 37 G CA -0.055 45.000 45.100 -0.075 0.000 0.625 37 G HN 0.587 nan 8.290 nan 0.000 0.511 38 H N 2.773 121.911 119.070 0.114 0.000 3.034 38 H HA 0.266 4.829 4.556 0.011 0.000 0.324 38 H C 1.473 176.812 175.328 0.019 0.000 1.015 38 H CA 0.877 56.970 56.048 0.075 0.000 1.429 38 H CB 0.366 30.151 29.762 0.038 0.000 1.429 38 H HN 0.790 nan 8.280 nan 0.000 0.585 39 R N 2.848 123.350 120.500 0.003 0.000 2.490 39 R HA 0.492 4.838 4.340 0.011 0.000 0.278 39 R C -0.762 175.278 176.300 -0.435 0.000 1.069 39 R CA -0.613 55.184 56.100 -0.506 0.000 1.080 39 R CB 0.840 30.721 30.300 -0.698 0.000 1.030 39 R HN 0.398 nan 8.270 nan 0.000 0.491 40 L N 3.169 124.030 121.223 -0.604 0.000 2.376 40 L HA 0.401 4.748 4.340 0.011 0.000 0.275 40 L C -1.144 175.434 176.870 -0.486 0.000 0.987 40 L CA -1.010 53.610 54.840 -0.366 0.000 0.828 40 L CB 1.412 43.356 42.059 -0.192 0.000 1.249 40 L HN 0.616 nan 8.230 nan 0.000 0.409 41 Y N 1.346 121.512 120.300 -0.224 0.000 2.310 41 Y HA 0.422 4.980 4.550 0.014 0.000 0.326 41 Y C 0.906 176.792 175.900 -0.023 0.000 1.151 41 Y CA -0.327 57.552 58.100 -0.369 0.000 1.195 41 Y CB 1.690 39.443 38.460 -1.178 0.000 1.210 41 Y HN 0.465 nan 8.280 nan 0.000 0.483 42 T N 1.178 115.809 114.554 0.128 0.000 2.923 42 T HA 0.178 4.534 4.350 0.011 0.000 0.281 42 T C 1.014 175.906 174.700 0.319 0.000 0.995 42 T CA -1.036 61.176 62.100 0.187 0.000 0.985 42 T CB 1.373 70.288 68.868 0.079 0.000 1.114 42 T HN 0.461 nan 8.240 nan 0.000 0.548 43 K N 0.640 121.201 120.400 0.268 0.000 2.147 43 K HA -0.117 4.209 4.320 0.011 0.000 0.205 43 K C 1.348 177.862 176.600 -0.143 0.000 1.049 43 K CA 1.649 58.030 56.287 0.158 0.000 0.936 43 K CB -0.598 31.969 32.500 0.110 0.000 0.722 43 K HN 0.555 nan 8.250 nan 0.000 0.446 44 D N 0.531 120.972 120.400 0.068 0.000 2.097 44 D HA -0.153 4.493 4.640 0.011 0.000 0.195 44 D C 1.384 177.748 176.300 0.107 0.000 0.989 44 D CA 1.533 55.630 54.000 0.163 0.000 0.827 44 D CB -0.187 40.714 40.800 0.168 0.000 0.966 44 D HN 0.264 nan 8.370 nan 0.000 0.456 45 D N 0.166 120.621 120.400 0.092 0.000 2.149 45 D HA -0.138 4.509 4.640 0.011 0.000 0.198 45 D C 2.083 178.485 176.300 0.170 0.000 0.990 45 D CA 0.452 54.523 54.000 0.117 0.000 0.839 45 D CB -0.298 40.541 40.800 0.065 0.000 0.948 45 D HN 0.142 nan 8.370 nan 0.000 0.460 46 L N 0.242 121.509 121.223 0.074 0.000 2.083 46 L HA -0.201 4.146 4.340 0.011 0.000 0.209 46 L C 1.961 178.737 176.870 -0.156 0.000 1.083 46 L CA 1.505 56.294 54.840 -0.084 0.000 0.752 46 L CB -0.584 41.269 42.059 -0.345 0.000 0.899 46 L HN -0.028 nan 8.230 nan 0.000 0.433 47 Y N -1.441 118.907 120.300 0.080 0.000 2.263 47 Y HA -0.070 4.484 4.550 0.007 0.000 0.292 47 Y C 2.527 178.444 175.900 0.028 0.000 1.130 47 Y CA 1.051 59.173 58.100 0.037 0.000 1.179 47 Y CB -1.137 37.356 38.460 0.056 0.000 0.998 47 Y HN -0.034 nan 8.280 nan 0.000 0.532 48 V N -0.130 119.897 119.914 0.189 0.000 2.407 48 V HA -0.254 3.873 4.120 0.011 0.000 0.248 48 V C 2.330 178.464 176.094 0.067 0.000 1.055 48 V CA 1.484 63.863 62.300 0.131 0.000 1.049 48 V CB -0.843 31.053 31.823 0.123 0.000 0.662 48 V HN 0.315 nan 8.190 nan 0.000 0.455 49 L N 0.063 121.320 121.223 0.057 0.000 2.056 49 L HA -0.158 4.188 4.340 0.011 0.000 0.207 49 L C 2.406 179.235 176.870 -0.069 0.000 1.078 49 L CA 1.884 56.717 54.840 -0.012 0.000 0.749 49 L CB -0.906 41.105 42.059 -0.080 0.000 0.901 49 L HN 0.311 nan 8.230 nan 0.000 0.433 50 Q N -0.966 118.795 119.800 -0.064 0.000 2.124 50 Q HA -0.265 4.081 4.340 0.011 0.000 0.202 50 Q C 2.251 178.161 176.000 -0.149 0.000 0.977 50 Q CA 2.084 57.833 55.803 -0.091 0.000 0.850 50 Q CB -0.097 28.631 28.738 -0.016 0.000 0.901 50 Q HN 0.655 nan 8.270 nan 0.000 0.429 51 Q N 0.146 119.879 119.800 -0.112 0.000 2.046 51 Q HA -0.132 4.215 4.340 0.011 0.000 0.200 51 Q C 2.058 177.912 176.000 -0.244 0.000 0.975 51 Q CA 1.162 56.820 55.803 -0.241 0.000 0.836 51 Q CB -0.040 28.733 28.738 0.058 0.000 0.896 51 Q HN 0.402 nan 8.270 nan 0.000 0.428 52 I N 0.694 121.229 120.570 -0.058 0.000 2.208 52 I HA -0.352 3.824 4.170 0.011 0.000 0.245 52 I C 2.321 178.414 176.117 -0.039 0.000 1.097 52 I CA 1.376 62.661 61.300 -0.024 0.000 1.363 52 I CB -0.347 37.551 38.000 -0.170 0.000 1.051 52 I HN 0.305 nan 8.210 nan 0.000 0.413 53 Q N 0.246 119.991 119.800 -0.091 0.000 2.050 53 Q HA -0.173 4.174 4.340 0.011 0.000 0.202 53 Q C 2.470 178.401 176.000 -0.116 0.000 0.980 53 Q CA 1.955 57.712 55.803 -0.077 0.000 0.840 53 Q CB -0.165 28.506 28.738 -0.112 0.000 0.898 53 Q HN 0.436 nan 8.270 nan 0.000 0.424 54 S N 0.500 116.029 115.700 -0.285 0.000 2.359 54 S HA -0.123 4.353 4.470 0.011 0.000 0.224 54 S C 1.569 176.066 174.600 -0.172 0.000 1.035 54 S CA 1.281 59.259 58.200 -0.370 0.000 1.018 54 S CB -0.249 62.532 63.200 -0.698 0.000 0.876 54 S HN 0.282 nan 8.310 nan 0.000 0.448 55 F N 1.500 121.549 119.950 0.166 0.000 2.456 55 F HA 0.207 4.746 4.527 0.020 0.000 0.298 55 F C 2.125 178.124 175.800 0.332 0.000 1.104 55 F CA 0.160 58.356 58.000 0.325 0.000 1.435 55 F CB -0.506 38.675 39.000 0.301 0.000 1.078 55 F HN 0.082 nan 8.300 nan 0.000 0.546 56 K N -0.461 120.141 120.400 0.338 0.000 2.097 56 K HA -0.224 4.102 4.320 0.011 0.000 0.205 56 K C 2.047 178.788 176.600 0.235 0.000 1.050 56 K CA 1.242 57.686 56.287 0.261 0.000 0.938 56 K CB -0.242 32.367 32.500 0.182 0.000 0.718 56 K HN 0.207 nan 8.250 nan 0.000 0.442 57 H N 0.322 119.451 119.070 0.099 0.000 2.456 57 H HA -0.025 4.517 4.556 -0.025 0.000 0.296 57 H C 1.351 176.713 175.328 0.057 0.000 1.079 57 H CA 1.414 57.492 56.048 0.051 0.000 1.322 57 H CB 0.085 29.851 29.762 0.006 0.000 1.388 57 H HN 0.134 nan 8.280 nan 0.000 0.538 58 L N -1.485 119.828 121.223 0.150 0.000 2.558 58 L HA 0.192 4.539 4.340 0.011 0.000 0.225 58 L C 1.685 178.476 176.870 -0.131 0.000 1.128 58 L CA 0.582 55.429 54.840 0.012 0.000 0.868 58 L CB 0.195 42.345 42.059 0.152 0.000 1.006 58 L HN 0.585 nan 8.230 nan 0.000 0.454 59 G N -0.575 108.209 108.800 -0.026 0.000 2.176 59 G HA2 -0.272 3.695 3.960 0.011 0.000 0.232 59 G HA3 -0.272 3.695 3.960 0.011 0.000 0.232 59 G C 0.107 175.000 174.900 -0.011 0.000 0.986 59 G CA -0.584 44.491 45.100 -0.042 0.000 0.643 59 G HN 0.110 nan 8.290 nan 0.000 0.522 60 F N 2.824 122.849 119.950 0.125 0.000 2.518 60 F HA 0.474 5.006 4.527 0.008 0.000 0.359 60 F C 1.613 177.463 175.800 0.083 0.000 1.118 60 F CA 0.097 58.155 58.000 0.097 0.000 1.287 60 F CB 0.893 39.967 39.000 0.123 0.000 1.132 60 F HN 0.305 nan 8.300 nan 0.000 0.587 61 S N 3.486 119.352 115.700 0.276 0.000 2.593 61 S HA 0.185 4.662 4.470 0.011 0.000 0.269 61 S C 1.191 175.880 174.600 0.149 0.000 1.334 61 S CA -0.857 57.444 58.200 0.168 0.000 1.015 61 S CB 0.613 63.881 63.200 0.114 0.000 0.912 61 S HN 0.669 nan 8.310 nan 0.000 0.541 62 L N 1.449 122.745 121.223 0.121 0.000 2.191 62 L HA -0.047 4.300 4.340 0.011 0.000 0.212 62 L C 2.682 179.575 176.870 0.038 0.000 1.103 62 L CA 1.476 56.367 54.840 0.087 0.000 0.769 62 L CB -1.307 40.812 42.059 0.100 0.000 0.908 62 L HN 1.020 nan 8.230 nan 0.000 0.438 63 G N -0.479 108.343 108.800 0.037 0.000 2.394 63 G HA2 -0.280 3.686 3.960 0.011 0.000 0.215 63 G HA3 -0.280 3.686 3.960 0.011 0.000 0.215 63 G C 1.472 176.356 174.900 -0.027 0.000 1.165 63 G CA 0.609 45.712 45.100 0.005 0.000 0.784 63 G HN 0.288 nan 8.290 nan 0.000 0.535 64 E N 0.673 120.861 120.200 -0.020 0.000 2.107 64 E HA 0.007 4.363 4.350 0.011 0.000 0.191 64 E C 2.445 178.918 176.600 -0.211 0.000 0.982 64 E CA 0.463 56.800 56.400 -0.104 0.000 0.809 64 E CB -0.353 29.321 29.700 -0.043 0.000 0.756 64 E HN 0.481 nan 8.360 nan 0.000 0.459 65 I N 0.646 121.143 120.570 -0.122 0.000 2.163 65 I HA -0.334 3.842 4.170 0.011 0.000 0.243 65 I C 2.700 178.753 176.117 -0.106 0.000 1.085 65 I CA 1.652 62.882 61.300 -0.116 0.000 1.347 65 I CB -0.445 37.599 38.000 0.073 0.000 1.044 65 I HN 0.319 nan 8.210 nan 0.000 0.408 66 Q N 1.264 121.020 119.800 -0.072 0.000 2.030 66 Q HA -0.290 4.056 4.340 0.011 0.000 0.204 66 Q C 2.077 178.027 176.000 -0.084 0.000 0.986 66 Q CA 2.253 58.019 55.803 -0.061 0.000 0.843 66 Q CB -0.260 28.449 28.738 -0.049 0.000 0.904 66 Q HN 0.529 nan 8.270 nan 0.000 0.420 67 N N -0.335 118.297 118.700 -0.113 0.000 2.104 67 N HA -0.192 4.555 4.740 0.011 0.000 0.190 67 N C 1.939 177.347 175.510 -0.169 0.000 1.024 67 N CA 1.247 54.220 53.050 -0.128 0.000 0.853 67 N CB -0.103 38.300 38.487 -0.140 0.000 1.008 67 N HN 0.282 nan 8.380 nan 0.000 0.424 68 I N 1.089 121.502 120.570 -0.261 0.000 2.142 68 I HA -0.252 3.924 4.170 0.011 0.000 0.240 68 I C 1.976 177.985 176.117 -0.180 0.000 1.078 68 I CA 1.027 62.123 61.300 -0.338 0.000 1.343 68 I CB -0.227 37.384 38.000 -0.649 0.000 1.046 68 I HN 0.178 nan 8.210 nan 0.000 0.405 69 I N 0.652 121.165 120.570 -0.095 0.000 3.010 69 I HA -0.221 3.955 4.170 0.011 0.000 0.271 69 I C 1.687 177.813 176.117 0.015 0.000 1.293 69 I CA 0.999 62.320 61.300 0.034 0.000 1.452 69 I CB -0.149 37.902 38.000 0.084 0.000 1.082 69 I HN 0.275 nan 8.210 nan 0.000 0.484 70 L N 0.335 121.542 121.223 -0.027 0.000 2.653 70 L HA 0.159 4.505 4.340 0.011 0.000 0.231 70 L C 0.109 176.965 176.870 -0.023 0.000 1.153 70 L CA 0.202 55.031 54.840 -0.018 0.000 0.933 70 L CB -0.045 41.996 42.059 -0.030 0.000 1.175 70 L HN 0.269 nan 8.230 nan 0.000 0.473 71 Q N -0.769 119.013 119.800 -0.030 0.000 2.304 71 Q HA 0.341 4.687 4.340 0.011 0.000 0.270 71 Q C 0.161 176.158 176.000 -0.004 0.000 1.035 71 Q CA -0.614 55.171 55.803 -0.030 0.000 0.781 71 Q CB 2.454 31.152 28.738 -0.067 0.000 1.261 71 Q HN 0.079 nan 8.270 nan 0.000 0.444 72 R N 0.860 121.364 120.500 0.007 0.000 2.088 72 R HA -0.090 4.257 4.340 0.011 0.000 0.232 72 R C -0.240 176.078 176.300 0.030 0.000 1.136 72 R CA 1.527 57.642 56.100 0.024 0.000 0.926 72 R CB 0.074 30.385 30.300 0.019 0.000 0.837 72 R HN 0.611 nan 8.270 nan 0.000 0.429 73 D N -1.094 119.313 120.400 0.012 0.000 2.272 73 D HA 0.520 5.166 4.640 0.011 0.000 0.247 73 D C -0.846 175.440 176.300 -0.023 0.000 0.990 73 D CA -0.362 53.646 54.000 0.014 0.000 0.931 73 D CB 2.132 42.939 40.800 0.011 0.000 1.195 73 D HN -0.005 nan 8.370 nan 0.000 0.477 74 I N -0.354 120.197 120.570 -0.032 0.000 3.004 74 I HA 0.172 4.348 4.170 0.011 0.000 0.305 74 I C -1.142 174.915 176.117 -0.099 0.000 1.312 74 I CA -0.751 60.480 61.300 -0.114 0.000 0.992 74 I CB 1.939 39.790 38.000 -0.248 0.000 1.282 74 I HN 0.160 nan 8.210 nan 0.000 0.449 75 E N 3.164 123.290 120.200 -0.123 0.000 2.351 75 E HA 0.046 4.403 4.350 0.011 0.000 0.266 75 E C 0.575 177.117 176.600 -0.095 0.000 1.031 75 E CA 0.235 56.586 56.400 -0.082 0.000 0.911 75 E CB 1.164 30.817 29.700 -0.078 0.000 0.986 75 E HN 0.659 nan 8.360 nan 0.000 0.446 76 T N 3.924 118.480 114.554 0.003 0.000 2.802 76 T HA -0.190 4.167 4.350 0.011 0.000 0.269 76 T C 1.382 176.127 174.700 0.074 0.000 1.062 76 T CA 0.948 63.106 62.100 0.097 0.000 1.133 76 T CB 0.073 69.016 68.868 0.125 0.000 0.852 76 T HN 0.402 nan 8.240 nan 0.000 0.485 77 E N 0.679 120.887 120.200 0.013 0.000 2.118 77 E HA -0.103 4.254 4.350 0.011 0.000 0.195 77 E C 2.355 178.955 176.600 0.001 0.000 0.992 77 E CA 0.652 57.062 56.400 0.016 0.000 0.804 77 E CB -0.407 29.286 29.700 -0.010 0.000 0.741 77 E HN 0.363 nan 8.360 nan 0.000 0.458 78 V N 0.423 120.270 119.914 -0.112 0.000 2.324 78 V HA -0.269 3.857 4.120 0.011 0.000 0.250 78 V C 2.149 178.252 176.094 0.015 0.000 1.060 78 V CA 1.883 64.088 62.300 -0.158 0.000 1.042 78 V CB -0.670 30.897 31.823 -0.427 0.000 0.650 78 V HN 0.207 nan 8.190 nan 0.000 0.450 79 F N -0.845 119.208 119.950 0.171 0.000 2.149 79 F HA -0.008 4.535 4.527 0.026 0.000 0.294 79 F C 2.222 178.116 175.800 0.157 0.000 1.095 79 F CA 0.843 58.986 58.000 0.237 0.000 1.276 79 F CB -0.361 38.763 39.000 0.205 0.000 1.023 79 F HN 0.025 nan 8.300 nan 0.000 0.480 80 L N 0.718 122.126 121.223 0.308 0.000 2.013 80 L HA -0.269 4.077 4.340 0.011 0.000 0.212 80 L C 2.690 179.667 176.870 0.177 0.000 1.073 80 L CA 1.950 56.913 54.840 0.206 0.000 0.753 80 L CB -0.760 41.386 42.059 0.146 0.000 0.890 80 L HN 0.190 nan 8.230 nan 0.000 0.432 81 R N 0.129 120.708 120.500 0.132 0.000 2.096 81 R HA -0.161 4.185 4.340 0.011 0.000 0.235 81 R C 1.563 177.961 176.300 0.164 0.000 1.127 81 R CA 0.602 56.766 56.100 0.107 0.000 0.968 81 R CB -0.347 29.981 30.300 0.046 0.000 0.861 81 R HN 0.215 nan 8.270 nan 0.000 0.440 85 F N 3.147 123.188 119.950 0.152 0.000 2.102 85 F HA -0.083 4.448 4.527 0.008 0.000 0.298 85 F C 2.639 178.416 175.800 -0.038 0.000 1.105 85 F CA 2.037 60.082 58.000 0.074 0.000 1.239 85 F CB 0.061 39.094 39.000 0.056 0.000 0.991 85 F HN 0.122 nan 8.300 nan 0.000 0.474 86 Q N 0.309 120.197 119.800 0.146 0.000 2.135 86 Q HA -0.238 4.108 4.340 0.011 0.000 0.204 86 Q C 2.395 178.341 176.000 -0.090 0.000 0.981 86 Q CA 1.440 57.258 55.803 0.025 0.000 0.856 86 Q CB -0.620 28.107 28.738 -0.018 0.000 0.902 86 Q HN 0.466 nan 8.270 nan 0.000 0.425 87 R N 0.607 121.034 120.500 -0.122 0.000 2.091 87 R HA -0.157 4.190 4.340 0.011 0.000 0.238 87 R C 1.670 177.850 176.300 -0.201 0.000 1.136 87 R CA 1.276 57.280 56.100 -0.160 0.000 0.959 87 R CB 0.210 30.396 30.300 -0.191 0.000 0.856 87 R HN 0.151 nan 8.270 nan 0.000 0.437 88 E N 0.090 120.119 120.200 -0.285 0.000 2.072 88 E HA -0.115 4.242 4.350 0.011 0.000 0.191 88 E C 2.144 178.597 176.600 -0.246 0.000 0.985 88 E CA 0.935 57.158 56.400 -0.295 0.000 0.801 88 E CB -0.334 29.119 29.700 -0.411 0.000 0.750 88 E HN 0.187 nan 8.360 nan 0.000 0.452 89 V N 1.749 121.510 119.914 -0.255 0.000 2.255 89 V HA -0.246 3.881 4.120 0.011 0.000 0.247 89 V C 2.536 178.568 176.094 -0.102 0.000 1.051 89 V CA 1.523 63.732 62.300 -0.152 0.000 1.018 89 V CB -0.533 31.252 31.823 -0.062 0.000 0.641 89 V HN 0.195 nan 8.190 nan 0.000 0.445 90 L N -0.967 120.197 121.223 -0.099 0.000 2.201 90 L HA -0.142 4.205 4.340 0.011 0.000 0.212 90 L C 2.315 179.136 176.870 -0.082 0.000 1.105 90 L CA 1.151 55.942 54.840 -0.081 0.000 0.775 90 L CB -0.402 41.607 42.059 -0.084 0.000 0.913 90 L HN 0.318 nan 8.230 nan 0.000 0.440 91 L N -0.594 120.570 121.223 -0.099 0.000 2.156 91 L HA -0.134 4.213 4.340 0.011 0.000 0.208 91 L C 2.778 179.601 176.870 -0.078 0.000 1.095 91 L CA 0.946 55.733 54.840 -0.089 0.000 0.770 91 L CB -0.550 41.447 42.059 -0.103 0.000 0.914 91 L HN 0.233 nan 8.230 nan 0.000 0.439 92 A N -0.480 122.288 122.820 -0.085 0.000 2.014 92 A HA -0.195 4.131 4.320 0.011 0.000 0.218 92 A C 2.144 179.694 177.584 -0.056 0.000 1.163 92 A CA 1.420 53.415 52.037 -0.070 0.000 0.652 92 A CB -0.250 18.706 19.000 -0.074 0.000 0.808 92 A HN 0.312 nan 8.150 nan 0.000 0.449 93 E N 0.258 120.425 120.200 -0.055 0.000 2.072 93 E HA -0.146 4.210 4.350 0.011 0.000 0.190 93 E C 2.126 178.699 176.600 -0.047 0.000 0.982 93 E CA 1.473 57.846 56.400 -0.045 0.000 0.803 93 E CB -0.347 29.328 29.700 -0.041 0.000 0.755 93 E HN 0.684 nan 8.360 nan 0.000 0.453 94 Q N 0.099 119.868 119.800 -0.050 0.000 2.061 94 Q HA -0.205 4.142 4.340 0.011 0.000 0.204 94 Q C 2.158 178.127 176.000 -0.051 0.000 0.984 94 Q CA 1.809 57.583 55.803 -0.048 0.000 0.846 94 Q CB -0.168 28.541 28.738 -0.048 0.000 0.902 94 Q HN 0.442 nan 8.270 nan 0.000 0.421 95 E N 0.417 120.585 120.200 -0.053 0.000 2.031 95 E HA -0.199 4.157 4.350 0.011 0.000 0.193 95 E C 2.078 178.639 176.600 -0.064 0.000 0.994 95 E CA 0.680 57.047 56.400 -0.054 0.000 0.800 95 E CB -0.207 29.463 29.700 -0.049 0.000 0.752 95 E HN 0.203 nan 8.360 nan 0.000 0.447 96 R N 0.958 121.423 120.500 -0.058 0.000 2.117 96 R HA -0.174 4.172 4.340 0.011 0.000 0.243 96 R C 2.243 178.496 176.300 -0.079 0.000 1.143 96 R CA 1.302 57.364 56.100 -0.062 0.000 0.968 96 R CB -0.197 30.078 30.300 -0.043 0.000 0.863 96 R HN 0.193 nan 8.270 nan 0.000 0.444 97 I N 0.273 120.803 120.570 -0.066 0.000 2.233 97 I HA -0.175 4.001 4.170 0.011 0.000 0.243 97 I C 2.571 178.637 176.117 -0.085 0.000 1.093 97 I CA 1.036 62.296 61.300 -0.066 0.000 1.380 97 I CB -0.411 37.561 38.000 -0.047 0.000 1.067 97 I HN 0.243 nan 8.210 nan 0.000 0.413 98 A N 1.101 123.873 122.820 -0.079 0.000 1.948 98 A HA -0.250 4.077 4.320 0.011 0.000 0.220 98 A C 2.283 179.791 177.584 -0.127 0.000 1.177 98 A CA 1.802 53.790 52.037 -0.081 0.000 0.636 98 A CB -0.464 18.498 19.000 -0.063 0.000 0.815 98 A HN 0.369 nan 8.150 nan 0.000 0.449 99 K N -0.707 119.587 120.400 -0.177 0.000 2.031 99 K HA -0.014 4.312 4.320 0.011 0.000 0.205 99 K C 1.898 178.166 176.600 -0.553 0.000 1.049 99 K CA 1.239 57.324 56.287 -0.338 0.000 0.939 99 K CB -0.445 31.867 32.500 -0.313 0.000 0.717 99 K HN 0.261 nan 8.250 nan 0.000 0.438 100 V N 2.279 121.980 119.914 -0.355 0.000 2.287 100 V HA -0.262 3.864 4.120 0.011 0.000 0.248 100 V C 2.293 178.304 176.094 -0.139 0.000 1.053 100 V CA 1.692 63.849 62.300 -0.238 0.000 1.027 100 V CB -0.438 31.328 31.823 -0.094 0.000 0.646 100 V HN 0.278 nan 8.190 nan 0.000 0.447 101 L N -0.303 120.856 121.223 -0.108 0.000 2.042 101 L HA -0.205 4.142 4.340 0.011 0.000 0.210 101 L C 2.714 179.553 176.870 -0.052 0.000 1.076 101 L CA 1.927 56.733 54.840 -0.057 0.000 0.749 101 L CB -0.661 41.369 42.059 -0.048 0.000 0.893 101 L HN 0.383 nan 8.230 nan 0.000 0.432 102 S N -1.631 114.015 115.700 -0.090 0.000 2.368 102 S HA -0.132 4.345 4.470 0.011 0.000 0.225 102 S C 1.053 175.647 174.600 -0.010 0.000 1.030 102 S CA 0.562 58.732 58.200 -0.051 0.000 0.999 102 S CB -0.343 62.823 63.200 -0.056 0.000 0.844 102 S HN 0.418 nan 8.310 nan 0.000 0.459 109 K N 1.425 121.891 120.400 0.109 0.000 2.063 109 K HA -0.097 4.229 4.320 0.011 0.000 0.208 109 K C 1.704 178.304 176.600 -0.000 0.000 1.048 109 K CA 1.290 57.612 56.287 0.058 0.000 0.928 109 K CB 0.107 32.643 32.500 0.059 0.000 0.713 109 K HN 0.032 nan 8.250 nan 0.000 0.442 110 K N -0.478 119.904 120.400 -0.031 0.000 2.305 110 K HA -0.038 4.289 4.320 0.011 0.000 0.199 110 K C 1.135 177.376 176.600 -0.598 0.000 1.047 110 K CA 0.931 56.985 56.287 -0.389 0.000 0.976 110 K CB 0.193 32.239 32.500 -0.758 0.000 0.765 110 K HN 0.206 nan 8.250 nan 0.000 0.474 111 F N -0.095 119.855 119.950 0.000 0.000 2.798 111 F HA 0.230 4.763 4.527 0.010 0.000 0.328 111 F C 2.037 177.847 175.800 0.016 0.000 1.098 111 F CA -0.497 57.513 58.000 0.017 0.000 1.172 111 F CB 0.097 39.146 39.000 0.082 0.000 1.072 111 F HN -0.068 nan 8.300 nan 0.000 0.555 112 Q N 1.996 121.889 119.800 0.154 0.000 2.234 112 Q HA -0.215 4.132 4.340 0.011 0.000 0.206 112 Q C 2.310 178.346 176.000 0.059 0.000 0.980 112 Q CA 1.919 57.779 55.803 0.095 0.000 0.869 112 Q CB 0.131 28.907 28.738 0.065 0.000 0.912 112 Q HN 0.342 nan 8.270 nan 0.000 0.436 113 K N 0.166 120.589 120.400 0.037 0.000 2.166 113 K HA 0.012 4.339 4.320 0.011 0.000 0.201 113 K C 0.193 176.810 176.600 0.029 0.000 1.052 113 K CA 0.324 56.622 56.287 0.018 0.000 0.969 113 K CB -0.124 32.370 32.500 -0.010 0.000 0.761 113 K HN 0.070 nan 8.250 nan 0.000 0.459 114 E N 1.833 122.063 120.200 0.051 0.000 2.458 114 E HA -0.104 4.252 4.350 0.011 0.000 0.264 114 E C 0.652 177.286 176.600 0.057 0.000 1.097 114 E CA 0.267 56.707 56.400 0.066 0.000 0.973 114 E CB 0.579 30.362 29.700 0.139 0.000 0.963 114 E HN 0.307 nan 8.360 nan 0.000 0.451 115 E N 0.891 121.117 120.200 0.043 0.000 2.318 115 E HA -0.036 4.321 4.350 0.011 0.000 0.193 115 E C -0.206 176.409 176.600 0.026 0.000 0.998 115 E CA 0.728 57.145 56.400 0.027 0.000 0.859 115 E CB 0.490 30.201 29.700 0.019 0.000 0.812 115 E HN 0.234 nan 8.360 nan 0.000 0.492 116 R N -0.411 120.114 120.500 0.041 0.000 2.680 116 R HA 0.340 4.687 4.340 0.011 0.000 0.269 116 R C -1.319 175.014 176.300 0.055 0.000 1.026 116 R CA -0.756 55.358 56.100 0.024 0.000 0.889 116 R CB 1.653 31.961 30.300 0.015 0.000 1.241 116 R HN -0.006 nan 8.270 nan 0.000 0.463 117 V N -0.511 119.395 119.914 -0.014 0.000 2.398 117 V HA 0.423 4.549 4.120 0.011 0.000 0.286 117 V C 0.157 176.212 176.094 -0.066 0.000 1.026 117 V CA -0.837 61.428 62.300 -0.059 0.000 0.868 117 V CB 1.629 33.238 31.823 -0.357 0.000 0.982 117 V HN 0.729 nan 8.190 nan 0.000 0.443 118 N N 4.084 122.811 118.700 0.045 0.000 2.399 118 N HA 0.044 4.790 4.740 0.011 0.000 0.259 118 N C 1.098 176.637 175.510 0.047 0.000 1.160 118 N CA 0.294 53.378 53.050 0.057 0.000 0.946 118 N CB 1.766 40.325 38.487 0.119 0.000 1.156 118 N HN 0.810 nan 8.380 nan 0.000 0.489 119 V N 5.369 125.284 119.914 0.000 0.000 2.277 119 V HA -0.350 3.777 4.120 0.011 0.000 0.253 119 V C 2.145 178.308 176.094 0.115 0.000 1.067 119 V CA 2.830 65.143 62.300 0.022 0.000 1.047 119 V CB -0.683 31.134 31.823 -0.010 0.000 0.649 119 V HN 0.813 nan 8.190 nan 0.000 0.447 120 A N -0.593 122.282 122.820 0.092 0.000 1.877 120 A HA -0.179 4.148 4.320 0.011 0.000 0.216 120 A C 2.151 179.818 177.584 0.139 0.000 1.186 120 A CA 2.170 54.268 52.037 0.100 0.000 0.620 120 A CB -0.790 18.254 19.000 0.073 0.000 0.822 120 A HN 0.636 nan 8.150 nan 0.000 0.443 121 L N -1.597 119.724 121.223 0.163 0.000 2.046 121 L HA -0.070 4.276 4.340 0.011 0.000 0.208 121 L C 2.183 179.239 176.870 0.310 0.000 1.077 121 L CA 2.157 57.131 54.840 0.222 0.000 0.747 121 L CB -0.741 41.467 42.059 0.248 0.000 0.896 121 L HN 0.432 nan 8.230 nan 0.000 0.432 122 F N -0.591 119.406 119.950 0.078 0.000 2.075 122 F HA -0.232 4.301 4.527 0.010 0.000 0.297 122 F C 2.834 178.713 175.800 0.132 0.000 1.113 122 F CA 1.906 59.886 58.000 -0.033 0.000 1.218 122 F CB -0.704 38.076 39.000 -0.368 0.000 0.984 122 F HN 0.199 nan 8.300 nan 0.000 0.472 123 S N -0.350 115.483 115.700 0.223 0.000 2.370 123 S HA -0.212 4.264 4.470 0.011 0.000 0.226 123 S C 2.320 176.952 174.600 0.053 0.000 1.033 123 S CA 1.956 60.232 58.200 0.126 0.000 1.011 123 S CB -0.884 62.407 63.200 0.152 0.000 0.852 123 S HN 0.632 nan 8.310 nan 0.000 0.457 124 S N 0.127 115.883 115.700 0.093 0.000 2.383 124 S HA -0.059 4.418 4.470 0.011 0.000 0.227 124 S C 1.692 176.327 174.600 0.058 0.000 1.026 124 S CA 1.005 59.244 58.200 0.066 0.000 0.981 124 S CB -0.977 62.273 63.200 0.084 0.000 0.818 124 S HN 0.623 nan 8.310 nan 0.000 0.472 125 F N 2.049 121.988 119.950 -0.018 0.000 2.113 125 F HA 0.064 4.597 4.527 0.010 0.000 0.297 125 F C 2.214 178.013 175.800 -0.003 0.000 1.103 125 F CA 1.136 59.131 58.000 -0.008 0.000 1.248 125 F CB -0.160 38.908 39.000 0.113 0.000 0.999 125 F HN 0.174 nan 8.300 nan 0.000 0.475 126 L N 0.515 121.692 121.223 -0.077 0.000 2.083 126 L HA -0.201 4.145 4.340 0.011 0.000 0.209 126 L C 2.142 178.969 176.870 -0.070 0.000 1.083 126 L CA 1.683 56.464 54.840 -0.099 0.000 0.752 126 L CB -1.006 40.895 42.059 -0.263 0.000 0.899 126 L HN 0.299 nan 8.230 nan 0.000 0.433 127 Q N -0.549 119.197 119.800 -0.089 0.000 2.170 127 Q HA -0.166 4.180 4.340 0.011 0.000 0.203 127 Q C 2.003 177.902 176.000 -0.169 0.000 0.976 127 Q CA 1.949 57.701 55.803 -0.084 0.000 0.858 127 Q CB -0.494 28.213 28.738 -0.051 0.000 0.907 127 Q HN 0.523 nan 8.270 nan 0.000 0.433 128 T N 0.737 115.103 114.554 -0.314 0.000 2.737 128 T HA -0.147 4.210 4.350 0.011 0.000 0.269 128 T C 1.265 175.627 174.700 -0.563 0.000 1.040 128 T CA 1.245 63.043 62.100 -0.503 0.000 1.142 128 T CB -0.280 68.100 68.868 -0.813 0.000 0.861 128 T HN 0.225 nan 8.240 nan 0.000 0.456 129 F N 0.444 120.152 119.950 -0.403 0.000 2.780 129 F HA 0.394 4.928 4.527 0.012 0.000 0.299 129 F C 1.066 176.679 175.800 -0.313 0.000 1.146 129 F CA -0.252 57.480 58.000 -0.446 0.000 1.428 129 F CB -0.542 37.982 39.000 -0.793 0.000 1.115 129 F HN 0.037 nan 8.300 nan 0.000 0.583 130 I N 0.000 120.524 120.570 -0.076 0.000 2.984 130 I HA 0.000 4.176 4.170 0.011 0.000 0.288 130 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 130 I CB 0.000 38.013 38.000 0.021 0.000 1.214 130 I HN 0.000 nan 8.210 nan 0.000 0.494