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_A DATA FIRST_RESID 1 DATA SEQUENCE LAWLISEFAS VGDVTVRALR YYDKINLLKP SDYTEGGHRL YTKDDLYVLQ DATA SEQUENCE QIQSFKHLGF SLGEIQNIIL QRDIETEVFL RQXHFQREVL LAEQERIAKV DATA SEQUENCE LSHXDEXTKK FQKEERVNVA LFSSFLQTFI WEKE 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 0.000 176.665 176.870 -0.342 0.000 1.165 1 L CA 0.000 54.653 54.840 -0.312 0.000 0.813 1 L CB 0.000 41.859 42.059 -0.334 0.000 0.961 2 A N 1.874 124.362 122.820 -0.555 0.000 2.547 2 A HA 0.867 5.189 4.320 0.004 0.000 0.297 2 A C -2.267 175.103 177.584 -0.356 0.000 1.056 2 A CA -0.466 51.393 52.037 -0.295 0.000 0.688 2 A CB 1.773 20.682 19.000 -0.151 0.000 1.282 2 A HN 0.602 nan 8.150 nan 0.000 0.400 3 W N 2.340 123.636 121.300 -0.007 0.000 2.915 3 W HA 0.529 5.191 4.660 0.003 0.000 0.337 3 W C -0.754 175.805 176.519 0.067 0.000 1.102 3 W CA -0.520 56.864 57.345 0.065 0.000 1.224 3 W CB 1.835 31.410 29.460 0.191 0.000 1.416 3 W HN 0.602 nan 8.180 nan 0.000 0.503 4 L N 2.596 124.004 121.223 0.308 0.000 2.469 4 L HA 0.270 4.612 4.340 0.004 0.000 0.253 4 L C 1.780 178.848 176.870 0.329 0.000 1.143 4 L CA -0.427 54.539 54.840 0.210 0.000 0.804 4 L CB 0.921 43.038 42.059 0.096 0.000 1.214 4 L HN 0.500 nan 8.230 nan 0.000 0.476 5 I N -0.362 120.384 120.570 0.293 0.000 2.335 5 I HA -0.284 3.888 4.170 0.004 0.000 0.251 5 I C 2.209 178.451 176.117 0.208 0.000 1.129 5 I CA 1.330 62.825 61.300 0.325 0.000 1.402 5 I CB 0.306 38.477 38.000 0.284 0.000 1.069 5 I HN 0.653 nan 8.210 nan 0.000 0.424 6 S N 0.486 116.278 115.700 0.155 0.000 2.362 6 S HA -0.143 4.329 4.470 0.004 0.000 0.221 6 S C 1.671 176.348 174.600 0.129 0.000 1.032 6 S CA 1.314 59.576 58.200 0.104 0.000 0.973 6 S CB -0.205 63.037 63.200 0.071 0.000 0.849 6 S HN 0.542 nan 8.310 nan 0.000 0.465 7 E N 0.349 120.671 120.200 0.204 0.000 2.110 7 E HA -0.158 4.194 4.350 0.004 0.000 0.193 7 E C 1.687 178.489 176.600 0.336 0.000 0.988 7 E CA 1.022 57.598 56.400 0.294 0.000 0.804 7 E CB -0.243 29.686 29.700 0.382 0.000 0.745 7 E HN 0.429 nan 8.360 nan 0.000 0.458 8 F N 1.577 121.572 119.950 0.076 0.000 2.163 8 F HA -0.024 4.504 4.527 0.002 0.000 0.297 8 F C 2.323 177.962 175.800 -0.267 0.000 1.094 8 F CA 0.934 58.774 58.000 -0.267 0.000 1.290 8 F CB -0.474 38.307 39.000 -0.365 0.000 1.017 8 F HN -0.054 nan 8.300 nan 0.000 0.483 9 A N -1.087 121.665 122.820 -0.114 0.000 1.877 9 A HA -0.214 4.109 4.320 0.004 0.000 0.216 9 A C 2.412 179.893 177.584 -0.172 0.000 1.186 9 A CA 2.021 53.951 52.037 -0.179 0.000 0.620 9 A CB -1.424 17.534 19.000 -0.069 0.000 0.822 9 A HN 0.408 nan 8.150 nan 0.000 0.443 10 S N -0.647 115.002 115.700 -0.084 0.000 2.368 10 S HA -0.120 4.352 4.470 0.004 0.000 0.225 10 S C 1.908 176.451 174.600 -0.094 0.000 1.030 10 S CA 1.617 59.783 58.200 -0.056 0.000 0.999 10 S CB -0.531 62.675 63.200 0.011 0.000 0.844 10 S HN 0.289 nan 8.310 nan 0.000 0.459 11 V N 1.188 121.019 119.914 -0.138 0.000 2.295 11 V HA -0.037 4.085 4.120 0.004 0.000 0.246 11 V C 2.575 178.502 176.094 -0.278 0.000 1.049 11 V CA 1.901 64.093 62.300 -0.181 0.000 1.024 11 V CB -1.265 30.391 31.823 -0.278 0.000 0.648 11 V HN 0.648 nan 8.190 nan 0.000 0.447 12 G N -1.195 107.342 108.800 -0.439 0.000 3.141 12 G HA2 0.054 4.016 3.960 0.004 0.000 0.218 12 G HA3 0.054 4.016 3.960 0.004 0.000 0.218 12 G C 0.359 175.120 174.900 -0.232 0.000 1.170 12 G CA 0.567 45.440 45.100 -0.378 0.000 0.769 12 G HN 0.600 nan 8.290 nan 0.000 0.546 13 D N -0.759 119.528 120.400 -0.188 0.000 2.697 13 D HA -0.174 4.468 4.640 0.004 0.000 0.238 13 D C -0.282 175.950 176.300 -0.114 0.000 1.152 13 D CA 0.463 54.391 54.000 -0.119 0.000 0.666 13 D CB -1.247 39.503 40.800 -0.083 0.000 1.037 13 D HN 0.166 nan 8.370 nan 0.000 0.423 14 V N 0.351 120.175 119.914 -0.150 0.000 2.962 14 V HA 0.676 4.799 4.120 0.004 0.000 0.313 14 V C 0.920 176.937 176.094 -0.129 0.000 1.099 14 V CA -0.236 61.984 62.300 -0.134 0.000 0.971 14 V CB 2.159 33.882 31.823 -0.167 0.000 1.028 14 V HN 0.410 nan 8.190 nan 0.000 0.430 15 T N 0.117 114.603 114.554 -0.114 0.000 2.849 15 T HA 0.374 4.726 4.350 0.004 0.000 0.284 15 T C 1.058 175.702 174.700 -0.094 0.000 1.004 15 T CA -0.320 61.726 62.100 -0.090 0.000 1.021 15 T CB 1.384 70.207 68.868 -0.075 0.000 1.013 15 T HN 0.251 nan 8.240 nan 0.000 0.527 16 V N 1.531 121.415 119.914 -0.050 0.000 2.427 16 V HA -0.100 4.022 4.120 0.004 0.000 0.248 16 V C 3.002 179.083 176.094 -0.021 0.000 1.051 16 V CA 1.527 63.818 62.300 -0.015 0.000 1.048 16 V CB -0.892 30.942 31.823 0.019 0.000 0.666 16 V HN 0.809 nan 8.190 nan 0.000 0.456 17 R N 0.296 120.773 120.500 -0.038 0.000 2.081 17 R HA -0.122 4.220 4.340 0.004 0.000 0.235 17 R C 2.458 178.710 176.300 -0.080 0.000 1.131 17 R CA 1.495 57.571 56.100 -0.039 0.000 0.960 17 R CB -0.602 29.667 30.300 -0.052 0.000 0.856 17 R HN 0.530 nan 8.270 nan 0.000 0.436 18 A N 1.231 123.950 122.820 -0.169 0.000 1.902 18 A HA -0.122 4.200 4.320 0.004 0.000 0.217 18 A C 2.180 179.432 177.584 -0.553 0.000 1.181 18 A CA 1.112 52.929 52.037 -0.367 0.000 0.623 18 A CB -0.495 18.265 19.000 -0.401 0.000 0.818 18 A HN 0.181 nan 8.150 nan 0.000 0.443 19 L N -1.119 119.924 121.223 -0.300 0.000 2.093 19 L HA -0.174 4.168 4.340 0.004 0.000 0.208 19 L C 2.878 179.780 176.870 0.052 0.000 1.085 19 L CA 1.259 56.024 54.840 -0.125 0.000 0.755 19 L CB -0.388 41.661 42.059 -0.016 0.000 0.904 19 L HN 0.371 nan 8.230 nan 0.000 0.435 20 R N -1.383 119.155 120.500 0.065 0.000 2.092 20 R HA -0.202 4.140 4.340 0.004 0.000 0.231 20 R C 2.268 178.673 176.300 0.175 0.000 1.119 20 R CA 1.485 57.664 56.100 0.132 0.000 0.970 20 R CB -0.462 29.904 30.300 0.110 0.000 0.864 20 R HN 0.256 nan 8.270 nan 0.000 0.440 21 Y N 0.521 120.819 120.300 -0.003 0.000 2.163 21 Y HA -0.258 4.297 4.550 0.007 0.000 0.288 21 Y C 1.889 177.911 175.900 0.204 0.000 1.136 21 Y CA 1.268 59.403 58.100 0.059 0.000 1.147 21 Y CB -0.395 38.069 38.460 0.006 0.000 0.987 21 Y HN -0.015 nan 8.280 nan 0.000 0.509 22 Y N 0.408 120.743 120.300 0.058 0.000 2.207 22 Y HA -0.237 4.317 4.550 0.007 0.000 0.287 22 Y C 2.560 178.455 175.900 -0.008 0.000 1.156 22 Y CA 1.244 59.326 58.100 -0.029 0.000 1.182 22 Y CB -1.196 37.302 38.460 0.064 0.000 0.979 22 Y HN 0.271 nan 8.280 nan 0.000 0.521 23 D N 0.304 120.843 120.400 0.232 0.000 2.097 23 D HA -0.170 4.472 4.640 0.004 0.000 0.197 23 D C 2.183 178.544 176.300 0.102 0.000 0.984 23 D CA 1.273 55.379 54.000 0.178 0.000 0.826 23 D CB -0.013 40.907 40.800 0.199 0.000 0.973 23 D HN 0.312 nan 8.370 nan 0.000 0.460 24 K N 0.417 120.864 120.400 0.078 0.000 2.057 24 K HA -0.105 4.217 4.320 0.004 0.000 0.207 24 K C 2.103 178.689 176.600 -0.024 0.000 1.049 24 K CA 1.359 57.670 56.287 0.041 0.000 0.931 24 K CB -0.252 32.294 32.500 0.076 0.000 0.714 24 K HN 0.338 nan 8.250 nan 0.000 0.440 25 I N -1.950 118.551 120.570 -0.115 0.000 3.810 25 I HA 0.087 4.259 4.170 0.004 0.000 0.322 25 I C 0.029 176.103 176.117 -0.071 0.000 1.288 25 I CA 0.126 61.344 61.300 -0.136 0.000 1.143 25 I CB -0.584 37.242 38.000 -0.289 0.000 1.012 25 I HN 0.291 nan 8.210 nan 0.000 0.423 26 N N 0.874 119.561 118.700 -0.022 0.000 2.725 26 N HA -0.226 4.516 4.740 0.004 0.000 0.249 26 N C 0.785 176.286 175.510 -0.014 0.000 1.103 26 N CA 0.453 53.504 53.050 0.001 0.000 0.707 26 N CB -0.451 38.034 38.487 -0.004 0.000 1.043 26 N HN 0.538 nan 8.380 nan 0.000 0.553 27 L N 0.259 121.465 121.223 -0.029 0.000 2.168 27 L HA 0.344 4.686 4.340 0.004 0.000 0.203 27 L C 0.242 177.096 176.870 -0.026 0.000 1.078 27 L CA 1.418 56.210 54.840 -0.080 0.000 0.780 27 L CB 0.238 42.169 42.059 -0.215 0.000 0.939 27 L HN 0.345 nan 8.230 nan 0.000 0.451 28 L N 0.977 122.242 121.223 0.070 0.000 2.555 28 L HA 0.477 4.819 4.340 0.004 0.000 0.264 28 L C -1.376 175.630 176.870 0.227 0.000 0.972 28 L CA -0.336 54.596 54.840 0.153 0.000 0.876 28 L CB 1.017 43.201 42.059 0.208 0.000 1.216 28 L HN -0.119 nan 8.230 nan 0.000 0.415 29 K N 5.022 125.524 120.400 0.171 0.000 2.164 29 K HA 0.638 4.960 4.320 0.004 0.000 0.258 29 K C -2.624 174.016 176.600 0.067 0.000 0.951 29 K CA -2.084 54.289 56.287 0.144 0.000 0.844 29 K CB 1.652 34.214 32.500 0.103 0.000 1.099 29 K HN 0.318 nan 8.250 nan 0.000 0.435 30 P HA 0.107 nan 4.420 nan 0.000 0.267 30 P C 0.148 177.251 177.300 -0.329 0.000 1.205 30 P CA 0.232 62.923 63.100 -0.682 0.000 0.765 30 P CB 0.598 31.505 31.700 -1.321 0.000 0.828 31 S N 0.388 115.947 115.700 -0.236 0.000 2.496 31 S HA -0.005 4.467 4.470 0.004 0.000 0.224 31 S C 0.526 175.090 174.600 -0.060 0.000 0.996 31 S CA 0.834 58.984 58.200 -0.083 0.000 0.927 31 S CB -0.251 62.925 63.200 -0.040 0.000 0.774 31 S HN 0.588 nan 8.310 nan 0.000 0.524 32 D N -1.311 118.982 120.400 -0.178 0.000 2.596 32 D HA 0.508 5.150 4.640 0.004 0.000 0.234 32 D C -1.531 174.649 176.300 -0.200 0.000 1.181 32 D CA -0.568 53.390 54.000 -0.070 0.000 0.856 32 D CB 1.079 41.840 40.800 -0.065 0.000 1.498 32 D HN -0.009 nan 8.370 nan 0.000 0.446 33 Y N -0.272 119.974 120.300 -0.091 0.000 2.570 33 Y HA 0.452 5.003 4.550 0.002 0.000 0.345 33 Y C 0.720 176.596 175.900 -0.041 0.000 1.014 33 Y CA -0.892 57.161 58.100 -0.078 0.000 1.063 33 Y CB 2.389 40.805 38.460 -0.073 0.000 1.272 33 Y HN 0.159 nan 8.280 nan 0.000 0.477 34 T N 1.135 115.779 114.554 0.149 0.000 2.882 34 T HA 0.044 4.397 4.350 0.004 0.000 0.287 34 T C 0.969 175.724 174.700 0.092 0.000 1.014 34 T CA -0.412 61.751 62.100 0.106 0.000 1.049 34 T CB 0.614 69.568 68.868 0.144 0.000 1.001 34 T HN 0.614 nan 8.240 nan 0.000 0.525 35 E N 1.951 122.185 120.200 0.058 0.000 2.338 35 E HA -0.018 4.334 4.350 0.004 0.000 0.197 35 E C 1.846 178.457 176.600 0.017 0.000 1.007 35 E CA 0.527 56.945 56.400 0.031 0.000 0.849 35 E CB -0.303 29.410 29.700 0.021 0.000 0.774 35 E HN 0.779 nan 8.360 nan 0.000 0.506 36 G N -0.671 108.148 108.800 0.031 0.000 3.284 36 G HA2 0.277 4.239 3.960 0.004 0.000 0.236 36 G HA3 0.277 4.239 3.960 0.004 0.000 0.236 36 G C 1.051 175.889 174.900 -0.102 0.000 1.158 36 G CA 0.350 45.446 45.100 -0.006 0.000 0.774 36 G HN 0.363 nan 8.290 nan 0.000 0.545 37 G N -0.300 108.466 108.800 -0.056 0.000 2.279 37 G HA2 -0.252 3.710 3.960 0.004 0.000 0.223 37 G HA3 -0.252 3.710 3.960 0.004 0.000 0.223 37 G C 0.420 175.319 174.900 -0.001 0.000 1.015 37 G CA -0.077 44.976 45.100 -0.078 0.000 0.621 37 G HN 0.558 nan 8.290 nan 0.000 0.506 38 H N 1.897 121.036 119.070 0.114 0.000 2.897 38 H HA 0.285 4.842 4.556 0.002 0.000 0.347 38 H C 1.204 176.532 175.328 0.001 0.000 1.068 38 H CA 0.280 56.373 56.048 0.076 0.000 1.426 38 H CB 0.392 30.177 29.762 0.039 0.000 1.410 38 H HN 0.437 nan 8.280 nan 0.000 0.597 39 R N 2.171 122.658 120.500 -0.023 0.000 2.590 39 R HA 0.246 4.588 4.340 0.004 0.000 0.274 39 R C -0.030 176.016 176.300 -0.424 0.000 1.061 39 R CA -0.136 55.639 56.100 -0.542 0.000 1.081 39 R CB 0.621 30.564 30.300 -0.595 0.000 0.984 39 R HN 0.392 nan 8.270 nan 0.000 0.448 40 L N 4.256 125.118 121.223 -0.600 0.000 2.388 40 L HA 0.329 4.671 4.340 0.004 0.000 0.267 40 L C -1.039 175.561 176.870 -0.450 0.000 0.995 40 L CA -0.759 53.880 54.840 -0.336 0.000 0.864 40 L CB 0.739 42.689 42.059 -0.181 0.000 1.216 40 L HN 0.567 nan 8.230 nan 0.000 0.430 41 Y N 1.713 121.840 120.300 -0.289 0.000 2.319 41 Y HA 0.242 4.793 4.550 0.002 0.000 0.328 41 Y C 1.129 176.942 175.900 -0.145 0.000 1.133 41 Y CA 0.136 57.949 58.100 -0.479 0.000 1.265 41 Y CB 1.211 38.853 38.460 -1.363 0.000 1.218 41 Y HN 0.420 nan 8.280 nan 0.000 0.508 42 T N 2.156 116.720 114.554 0.016 0.000 2.923 42 T HA 0.173 4.525 4.350 0.004 0.000 0.281 42 T C 1.187 176.004 174.700 0.195 0.000 0.995 42 T CA -1.047 61.123 62.100 0.117 0.000 0.985 42 T CB 1.454 70.331 68.868 0.016 0.000 1.114 42 T HN 0.619 nan 8.240 nan 0.000 0.548 43 K N 0.375 120.886 120.400 0.186 0.000 2.097 43 K HA -0.163 4.159 4.320 0.004 0.000 0.206 43 K C 1.368 177.687 176.600 -0.470 0.000 1.049 43 K CA 1.513 57.807 56.287 0.011 0.000 0.933 43 K CB -0.065 32.420 32.500 -0.025 0.000 0.717 43 K HN 0.472 nan 8.250 nan 0.000 0.442 44 D N 1.057 121.304 120.400 -0.256 0.000 2.144 44 D HA -0.157 4.485 4.640 0.004 0.000 0.199 44 D C 1.413 177.661 176.300 -0.087 0.000 0.984 44 D CA 1.105 54.998 54.000 -0.179 0.000 0.834 44 D CB -0.138 40.666 40.800 0.006 0.000 0.955 44 D HN 0.283 nan 8.370 nan 0.000 0.465 45 D N 0.509 120.891 120.400 -0.031 0.000 2.178 45 D HA -0.099 4.543 4.640 0.004 0.000 0.202 45 D C 2.212 178.607 176.300 0.158 0.000 0.974 45 D CA 0.144 54.189 54.000 0.076 0.000 0.841 45 D CB -0.201 40.636 40.800 0.060 0.000 0.953 45 D HN 0.166 nan 8.370 nan 0.000 0.478 46 L N 0.158 121.391 121.223 0.017 0.000 2.083 46 L HA -0.196 4.147 4.340 0.004 0.000 0.209 46 L C 1.938 178.815 176.870 0.012 0.000 1.083 46 L CA 1.452 56.276 54.840 -0.028 0.000 0.752 46 L CB -0.429 41.470 42.059 -0.267 0.000 0.899 46 L HN -0.050 nan 8.230 nan 0.000 0.433 47 Y N -1.151 119.196 120.300 0.077 0.000 2.184 47 Y HA -0.101 4.452 4.550 0.004 0.000 0.290 47 Y C 2.594 178.528 175.900 0.057 0.000 1.129 47 Y CA 1.058 59.191 58.100 0.057 0.000 1.144 47 Y CB -1.381 37.118 38.460 0.065 0.000 0.995 47 Y HN -0.039 nan 8.280 nan 0.000 0.513 48 V N 0.078 120.122 119.914 0.218 0.000 2.392 48 V HA -0.272 3.850 4.120 0.004 0.000 0.249 48 V C 2.400 178.558 176.094 0.108 0.000 1.059 48 V CA 1.565 63.953 62.300 0.146 0.000 1.051 48 V CB -0.970 30.925 31.823 0.120 0.000 0.658 48 V HN 0.323 nan 8.190 nan 0.000 0.455 49 L N 0.257 121.538 121.223 0.097 0.000 2.017 49 L HA -0.221 4.121 4.340 0.004 0.000 0.208 49 L C 2.506 179.381 176.870 0.008 0.000 1.073 49 L CA 1.988 56.839 54.840 0.019 0.000 0.745 49 L CB -0.782 41.186 42.059 -0.152 0.000 0.894 49 L HN 0.353 nan 8.230 nan 0.000 0.432 50 Q N -1.102 118.709 119.800 0.019 0.000 2.170 50 Q HA -0.254 4.088 4.340 0.004 0.000 0.203 50 Q C 2.219 178.269 176.000 0.083 0.000 0.976 50 Q CA 1.826 57.646 55.803 0.029 0.000 0.858 50 Q CB -0.196 28.571 28.738 0.047 0.000 0.907 50 Q HN 0.670 nan 8.270 nan 0.000 0.433 51 Q N 0.442 120.326 119.800 0.140 0.000 2.046 51 Q HA -0.119 4.223 4.340 0.004 0.000 0.200 51 Q C 2.110 178.291 176.000 0.302 0.000 0.975 51 Q CA 1.107 57.060 55.803 0.250 0.000 0.836 51 Q CB -0.052 28.824 28.738 0.230 0.000 0.896 51 Q HN 0.396 nan 8.270 nan 0.000 0.428 52 I N 0.725 121.390 120.570 0.157 0.000 2.151 52 I HA -0.335 3.838 4.170 0.004 0.000 0.243 52 I C 2.379 178.588 176.117 0.153 0.000 1.080 52 I CA 1.065 62.429 61.300 0.107 0.000 1.339 52 I CB -0.329 37.647 38.000 -0.040 0.000 1.039 52 I HN 0.294 nan 8.210 nan 0.000 0.409 53 Q N 0.328 120.196 119.800 0.112 0.000 2.079 53 Q HA -0.120 4.223 4.340 0.004 0.000 0.200 53 Q C 2.471 178.536 176.000 0.109 0.000 0.974 53 Q CA 1.540 57.402 55.803 0.098 0.000 0.840 53 Q CB -0.474 28.283 28.738 0.032 0.000 0.898 53 Q HN 0.433 nan 8.270 nan 0.000 0.430 54 S N 0.652 116.389 115.700 0.063 0.000 2.370 54 S HA -0.105 4.367 4.470 0.004 0.000 0.226 54 S C 1.660 176.219 174.600 -0.069 0.000 1.033 54 S CA 1.197 59.366 58.200 -0.051 0.000 1.011 54 S CB -0.294 62.800 63.200 -0.176 0.000 0.852 54 S HN 0.288 nan 8.310 nan 0.000 0.457 55 F N 1.379 121.439 119.950 0.184 0.000 2.512 55 F HA 0.164 4.693 4.527 0.003 0.000 0.296 55 F C 2.215 178.193 175.800 0.296 0.000 1.110 55 F CA 0.474 58.640 58.000 0.278 0.000 1.446 55 F CB -0.134 38.963 39.000 0.162 0.000 1.092 55 F HN 0.032 nan 8.300 nan 0.000 0.554 56 K N -0.508 120.089 120.400 0.328 0.000 2.025 56 K HA -0.228 4.095 4.320 0.004 0.000 0.207 56 K C 1.978 178.680 176.600 0.169 0.000 1.049 56 K CA 1.652 58.077 56.287 0.230 0.000 0.933 56 K CB -0.521 32.089 32.500 0.182 0.000 0.714 56 K HN 0.275 nan 8.250 nan 0.000 0.438 57 H N 1.115 120.227 119.070 0.069 0.000 2.426 57 H HA -0.084 4.474 4.556 0.003 0.000 0.298 57 H C 1.603 176.930 175.328 -0.001 0.000 1.107 57 H CA 1.478 57.536 56.048 0.017 0.000 1.298 57 H CB -0.130 29.625 29.762 -0.010 0.000 1.377 57 H HN 0.079 nan 8.280 nan 0.000 0.519 58 L N -1.029 120.168 121.223 -0.043 0.000 2.554 58 L HA 0.136 4.478 4.340 0.004 0.000 0.226 58 L C 1.688 178.407 176.870 -0.251 0.000 1.137 58 L CA 0.649 55.405 54.840 -0.140 0.000 0.863 58 L CB 0.069 42.183 42.059 0.090 0.000 0.985 58 L HN 0.706 nan 8.230 nan 0.000 0.451 59 G N -0.771 107.938 108.800 -0.151 0.000 2.159 59 G HA2 -0.259 3.703 3.960 0.004 0.000 0.227 59 G HA3 -0.259 3.703 3.960 0.004 0.000 0.227 59 G C 0.073 174.853 174.900 -0.200 0.000 0.986 59 G CA -0.593 44.392 45.100 -0.192 0.000 0.651 59 G HN 0.099 nan 8.290 nan 0.000 0.523 60 F N 2.379 122.383 119.950 0.090 0.000 2.410 60 F HA 0.559 5.087 4.527 0.003 0.000 0.334 60 F C 1.491 177.338 175.800 0.078 0.000 1.134 60 F CA 0.193 58.252 58.000 0.099 0.000 1.227 60 F CB 1.106 40.197 39.000 0.152 0.000 1.194 60 F HN 0.267 nan 8.300 nan 0.000 0.571 61 S N 2.060 117.923 115.700 0.271 0.000 2.669 61 S HA 0.361 4.833 4.470 0.004 0.000 0.270 61 S C 1.054 175.732 174.600 0.131 0.000 1.225 61 S CA -0.850 57.447 58.200 0.162 0.000 0.991 61 S CB 0.746 64.020 63.200 0.123 0.000 0.987 61 S HN 0.619 nan 8.310 nan 0.000 0.552 62 L N 0.875 122.152 121.223 0.089 0.000 2.083 62 L HA -0.008 4.334 4.340 0.004 0.000 0.209 62 L C 2.808 179.673 176.870 -0.008 0.000 1.083 62 L CA 1.533 56.389 54.840 0.026 0.000 0.752 62 L CB -1.477 40.600 42.059 0.030 0.000 0.899 62 L HN 0.986 nan 8.230 nan 0.000 0.433 63 G N -0.168 108.640 108.800 0.014 0.000 2.421 63 G HA2 -0.238 3.724 3.960 0.004 0.000 0.216 63 G HA3 -0.238 3.724 3.960 0.004 0.000 0.216 63 G C 1.413 176.296 174.900 -0.029 0.000 1.171 63 G CA 0.558 45.653 45.100 -0.008 0.000 0.775 63 G HN 0.393 nan 8.290 nan 0.000 0.543 64 E N 0.089 120.289 120.200 0.001 0.000 2.058 64 E HA -0.107 4.245 4.350 0.004 0.000 0.194 64 E C 2.528 179.037 176.600 -0.152 0.000 0.997 64 E CA 0.846 57.221 56.400 -0.041 0.000 0.801 64 E CB -0.206 29.545 29.700 0.085 0.000 0.746 64 E HN 0.485 nan 8.360 nan 0.000 0.450 65 I N 1.076 121.579 120.570 -0.112 0.000 2.264 65 I HA -0.306 3.866 4.170 0.004 0.000 0.248 65 I C 2.774 178.776 176.117 -0.193 0.000 1.111 65 I CA 1.107 62.292 61.300 -0.192 0.000 1.382 65 I CB -0.337 37.630 38.000 -0.056 0.000 1.060 65 I HN 0.204 nan 8.210 nan 0.000 0.418 66 Q N 1.059 120.780 119.800 -0.132 0.000 2.050 66 Q HA -0.208 4.134 4.340 0.004 0.000 0.202 66 Q C 2.003 177.930 176.000 -0.122 0.000 0.980 66 Q CA 1.528 57.262 55.803 -0.115 0.000 0.840 66 Q CB 0.031 28.718 28.738 -0.086 0.000 0.898 66 Q HN 0.530 nan 8.270 nan 0.000 0.424 67 N N 0.611 119.235 118.700 -0.127 0.000 2.104 67 N HA -0.162 4.581 4.740 0.004 0.000 0.190 67 N C 1.907 177.319 175.510 -0.162 0.000 1.024 67 N CA 1.188 54.163 53.050 -0.124 0.000 0.853 67 N CB -0.355 38.062 38.487 -0.116 0.000 1.008 67 N HN 0.288 nan 8.380 nan 0.000 0.424 68 I N 1.337 121.753 120.570 -0.256 0.000 2.113 68 I HA -0.193 3.979 4.170 0.004 0.000 0.238 68 I C 1.894 177.862 176.117 -0.249 0.000 1.070 68 I CA 1.018 62.116 61.300 -0.336 0.000 1.332 68 I CB -0.160 37.425 38.000 -0.690 0.000 1.044 68 I HN 0.022 nan 8.210 nan 0.000 0.402 69 I N 0.475 120.909 120.570 -0.228 0.000 3.083 69 I HA -0.211 3.961 4.170 0.004 0.000 0.273 69 I C 1.817 177.891 176.117 -0.072 0.000 1.297 69 I CA 0.859 62.086 61.300 -0.120 0.000 1.452 69 I CB -0.187 37.764 38.000 -0.080 0.000 1.078 69 I HN 0.283 nan 8.210 nan 0.000 0.484 70 L N 0.629 121.802 121.223 -0.082 0.000 2.558 70 L HA 0.027 4.369 4.340 0.004 0.000 0.225 70 L C 0.790 177.633 176.870 -0.044 0.000 1.128 70 L CA 0.259 55.068 54.840 -0.052 0.000 0.868 70 L CB -0.050 41.978 42.059 -0.052 0.000 1.006 70 L HN 0.373 nan 8.230 nan 0.000 0.454 71 Q N -1.596 118.170 119.800 -0.056 0.000 2.309 71 Q HA 0.327 4.669 4.340 0.004 0.000 0.270 71 Q C 0.095 176.069 176.000 -0.044 0.000 1.023 71 Q CA -0.820 54.956 55.803 -0.045 0.000 0.758 71 Q CB 1.755 30.464 28.738 -0.048 0.000 1.247 71 Q HN -0.164 nan 8.270 nan 0.000 0.455 72 R N 1.477 121.959 120.500 -0.029 0.000 2.162 72 R HA -0.171 4.171 4.340 0.004 0.000 0.245 72 R C 0.007 176.281 176.300 -0.043 0.000 1.129 72 R CA 2.537 58.621 56.100 -0.026 0.000 0.940 72 R CB -0.437 29.851 30.300 -0.020 0.000 0.875 72 R HN 0.955 nan 8.270 nan 0.000 0.437 73 D N -2.153 118.217 120.400 -0.049 0.000 2.661 73 D HA 0.425 5.067 4.640 0.004 0.000 0.228 73 D C -0.456 175.809 176.300 -0.060 0.000 1.183 73 D CA -0.594 53.363 54.000 -0.072 0.000 0.844 73 D CB 1.160 41.914 40.800 -0.077 0.000 1.555 73 D HN 0.003 nan 8.370 nan 0.000 0.453 74 I N -0.397 120.128 120.570 -0.075 0.000 2.797 74 I HA 0.237 4.409 4.170 0.004 0.000 0.307 74 I C 0.329 176.437 176.117 -0.015 0.000 1.033 74 I CA -1.158 60.132 61.300 -0.016 0.000 1.071 74 I CB 2.002 40.048 38.000 0.077 0.000 1.255 74 I HN 0.356 nan 8.210 nan 0.000 0.445 75 E N 2.800 123.015 120.200 0.025 0.000 2.328 75 E HA 0.028 4.380 4.350 0.004 0.000 0.265 75 E C 0.596 177.241 176.600 0.075 0.000 1.057 75 E CA 0.139 56.557 56.400 0.030 0.000 0.916 75 E CB 0.960 30.677 29.700 0.029 0.000 0.993 75 E HN 0.639 nan 8.360 nan 0.000 0.446 76 T N 4.072 118.656 114.554 0.049 0.000 2.653 76 T HA -0.273 4.079 4.350 0.004 0.000 0.267 76 T C 1.473 176.262 174.700 0.149 0.000 1.037 76 T CA 1.837 63.995 62.100 0.097 0.000 1.159 76 T CB -0.075 68.822 68.868 0.049 0.000 0.859 76 T HN 0.553 nan 8.240 nan 0.000 0.449 77 E N 0.751 121.007 120.200 0.094 0.000 2.038 77 E HA -0.143 4.209 4.350 0.004 0.000 0.195 77 E C 2.321 178.980 176.600 0.099 0.000 1.000 77 E CA 1.424 57.872 56.400 0.081 0.000 0.803 77 E CB -0.389 29.340 29.700 0.048 0.000 0.750 77 E HN 0.391 nan 8.360 nan 0.000 0.448 78 V N 1.036 121.010 119.914 0.101 0.000 2.427 78 V HA -0.194 3.928 4.120 0.004 0.000 0.248 78 V C 2.292 178.466 176.094 0.133 0.000 1.051 78 V CA 1.692 64.047 62.300 0.091 0.000 1.048 78 V CB -0.765 31.097 31.823 0.065 0.000 0.666 78 V HN 0.239 nan 8.190 nan 0.000 0.456 79 F N 0.718 120.685 119.950 0.029 0.000 2.046 79 F HA -0.195 4.334 4.527 0.003 0.000 0.297 79 F C 2.086 177.942 175.800 0.094 0.000 1.123 79 F CA 1.813 59.841 58.000 0.047 0.000 1.199 79 F CB -0.322 38.706 39.000 0.047 0.000 0.972 79 F HN 0.014 nan 8.300 nan 0.000 0.474 80 L N 0.015 121.365 121.223 0.212 0.000 2.079 80 L HA -0.236 4.106 4.340 0.004 0.000 0.210 80 L C 2.687 179.607 176.870 0.083 0.000 1.081 80 L CA 1.665 56.575 54.840 0.118 0.000 0.752 80 L CB -0.823 41.335 42.059 0.164 0.000 0.896 80 L HN 0.175 nan 8.230 nan 0.000 0.433 81 R N 0.330 120.880 120.500 0.085 0.000 2.083 81 R HA -0.147 4.195 4.340 0.004 0.000 0.237 81 R C 1.262 177.645 176.300 0.138 0.000 1.137 81 R CA 1.105 57.267 56.100 0.104 0.000 0.951 81 R CB -0.035 30.307 30.300 0.069 0.000 0.851 81 R HN 0.404 nan 8.270 nan 0.000 0.434 85 F N 2.935 122.871 119.950 -0.024 0.000 2.075 85 F HA -0.136 4.393 4.527 0.003 0.000 0.297 85 F C 2.674 178.393 175.800 -0.136 0.000 1.113 85 F CA 2.628 60.588 58.000 -0.067 0.000 1.218 85 F CB -0.139 38.877 39.000 0.027 0.000 0.984 85 F HN 0.177 nan 8.300 nan 0.000 0.472 86 Q N 1.003 120.846 119.800 0.073 0.000 2.135 86 Q HA -0.237 4.105 4.340 0.004 0.000 0.204 86 Q C 2.348 178.189 176.000 -0.265 0.000 0.981 86 Q CA 1.937 57.648 55.803 -0.153 0.000 0.856 86 Q CB -0.565 28.001 28.738 -0.286 0.000 0.902 86 Q HN 0.497 nan 8.270 nan 0.000 0.425 87 R N -0.425 119.938 120.500 -0.228 0.000 2.115 87 R HA -0.124 4.218 4.340 0.004 0.000 0.230 87 R C 1.564 177.688 176.300 -0.294 0.000 1.111 87 R CA 1.312 57.273 56.100 -0.232 0.000 0.976 87 R CB 0.055 30.243 30.300 -0.187 0.000 0.870 87 R HN 0.226 nan 8.270 nan 0.000 0.445 88 E N 0.145 120.099 120.200 -0.409 0.000 2.072 88 E HA -0.110 4.242 4.350 0.004 0.000 0.190 88 E C 2.069 178.462 176.600 -0.345 0.000 0.982 88 E CA 1.049 57.211 56.400 -0.397 0.000 0.803 88 E CB -0.191 29.216 29.700 -0.489 0.000 0.755 88 E HN 0.169 nan 8.360 nan 0.000 0.453 89 V N 1.739 121.409 119.914 -0.407 0.000 2.332 89 V HA -0.261 3.861 4.120 0.004 0.000 0.248 89 V C 2.542 178.503 176.094 -0.221 0.000 1.055 89 V CA 1.482 63.593 62.300 -0.315 0.000 1.038 89 V CB -0.566 31.076 31.823 -0.301 0.000 0.651 89 V HN 0.204 nan 8.190 nan 0.000 0.450 90 L N -1.026 120.065 121.223 -0.220 0.000 2.093 90 L HA -0.154 4.188 4.340 0.004 0.000 0.208 90 L C 2.351 179.135 176.870 -0.144 0.000 1.085 90 L CA 1.321 56.057 54.840 -0.173 0.000 0.755 90 L CB -0.437 41.516 42.059 -0.176 0.000 0.904 90 L HN 0.301 nan 8.230 nan 0.000 0.435 91 L N -0.715 120.414 121.223 -0.155 0.000 2.156 91 L HA -0.134 4.209 4.340 0.004 0.000 0.208 91 L C 2.832 179.634 176.870 -0.113 0.000 1.095 91 L CA 0.856 55.622 54.840 -0.125 0.000 0.770 91 L CB -0.578 41.404 42.059 -0.128 0.000 0.914 91 L HN 0.234 nan 8.230 nan 0.000 0.439 92 A N -0.401 122.340 122.820 -0.132 0.000 1.877 92 A HA -0.199 4.123 4.320 0.004 0.000 0.216 92 A C 2.231 179.762 177.584 -0.089 0.000 1.186 92 A CA 1.391 53.362 52.037 -0.110 0.000 0.620 92 A CB -0.385 18.539 19.000 -0.126 0.000 0.822 92 A HN 0.259 nan 8.150 nan 0.000 0.443 93 E N -0.343 119.800 120.200 -0.094 0.000 2.058 93 E HA -0.240 4.112 4.350 0.004 0.000 0.194 93 E C 2.173 178.732 176.600 -0.068 0.000 0.997 93 E CA 1.562 57.917 56.400 -0.075 0.000 0.801 93 E CB -0.440 29.212 29.700 -0.081 0.000 0.746 93 E HN 0.776 nan 8.360 nan 0.000 0.450 94 Q N 0.402 120.157 119.800 -0.075 0.000 2.077 94 Q HA -0.209 4.133 4.340 0.004 0.000 0.206 94 Q C 1.916 177.880 176.000 -0.061 0.000 0.989 94 Q CA 1.946 57.710 55.803 -0.066 0.000 0.853 94 Q CB 0.017 28.714 28.738 -0.069 0.000 0.907 94 Q HN 0.328 nan 8.270 nan 0.000 0.418 95 E N -0.133 120.029 120.200 -0.065 0.000 2.106 95 E HA -0.209 4.144 4.350 0.004 0.000 0.192 95 E C 2.113 178.675 176.600 -0.062 0.000 0.984 95 E CA 0.886 57.249 56.400 -0.062 0.000 0.806 95 E CB -0.185 29.478 29.700 -0.062 0.000 0.750 95 E HN 0.294 nan 8.360 nan 0.000 0.458 96 R N 1.343 121.809 120.500 -0.056 0.000 2.070 96 R HA -0.129 4.213 4.340 0.004 0.000 0.233 96 R C 2.301 178.568 176.300 -0.055 0.000 1.137 96 R CA 1.287 57.360 56.100 -0.046 0.000 0.945 96 R CB -0.287 29.994 30.300 -0.032 0.000 0.845 96 R HN 0.131 nan 8.270 nan 0.000 0.430 97 I N 1.235 121.775 120.570 -0.049 0.000 2.335 97 I HA -0.253 3.919 4.170 0.004 0.000 0.251 97 I C 2.547 178.626 176.117 -0.063 0.000 1.129 97 I CA 1.216 62.489 61.300 -0.045 0.000 1.402 97 I CB -0.412 37.565 38.000 -0.038 0.000 1.069 97 I HN 0.363 nan 8.210 nan 0.000 0.424 98 A N 0.943 123.720 122.820 -0.072 0.000 1.898 98 A HA -0.185 4.138 4.320 0.004 0.000 0.216 98 A C 2.332 179.837 177.584 -0.132 0.000 1.181 98 A CA 1.381 53.371 52.037 -0.079 0.000 0.620 98 A CB -0.317 18.643 19.000 -0.066 0.000 0.819 98 A HN 0.317 nan 8.150 nan 0.000 0.442 99 K N -0.334 119.953 120.400 -0.189 0.000 2.025 99 K HA -0.059 4.263 4.320 0.004 0.000 0.207 99 K C 1.892 178.087 176.600 -0.675 0.000 1.049 99 K CA 1.375 57.416 56.287 -0.410 0.000 0.933 99 K CB -0.436 31.866 32.500 -0.330 0.000 0.714 99 K HN 0.286 nan 8.250 nan 0.000 0.438 100 V N 2.250 121.972 119.914 -0.320 0.000 2.287 100 V HA -0.276 3.846 4.120 0.004 0.000 0.248 100 V C 2.315 178.384 176.094 -0.041 0.000 1.053 100 V CA 1.733 63.969 62.300 -0.107 0.000 1.027 100 V CB -0.525 31.303 31.823 0.009 0.000 0.646 100 V HN 0.274 nan 8.190 nan 0.000 0.447 101 L N 0.054 121.247 121.223 -0.049 0.000 2.012 101 L HA -0.216 4.126 4.340 0.004 0.000 0.210 101 L C 2.777 179.656 176.870 0.015 0.000 1.073 101 L CA 2.008 56.845 54.840 -0.005 0.000 0.748 101 L CB -0.750 41.300 42.059 -0.015 0.000 0.891 101 L HN 0.442 nan 8.230 nan 0.000 0.431 102 S N -1.374 114.311 115.700 -0.024 0.000 2.359 102 S HA -0.170 4.302 4.470 0.004 0.000 0.224 102 S C 1.034 175.773 174.600 0.233 0.000 1.035 102 S CA 0.718 58.958 58.200 0.066 0.000 1.018 102 S CB -0.447 62.765 63.200 0.019 0.000 0.876 102 S HN 0.436 nan 8.310 nan 0.000 0.448 109 K N 2.260 122.647 120.400 -0.021 0.000 2.097 109 K HA 0.089 4.411 4.320 0.004 0.000 0.206 109 K C 1.995 178.524 176.600 -0.120 0.000 1.049 109 K CA 1.520 57.768 56.287 -0.065 0.000 0.933 109 K CB -0.075 32.371 32.500 -0.091 0.000 0.717 109 K HN 0.014 nan 8.250 nan 0.000 0.442 110 K N -0.314 119.981 120.400 -0.175 0.000 2.001 110 K HA -0.035 4.287 4.320 0.004 0.000 0.208 110 K C 1.608 177.903 176.600 -0.508 0.000 1.048 110 K CA 1.438 57.470 56.287 -0.425 0.000 0.932 110 K CB -0.285 31.829 32.500 -0.644 0.000 0.715 110 K HN 0.215 nan 8.250 nan 0.000 0.437 111 F N 0.728 120.619 119.950 -0.099 0.000 2.727 111 F HA 0.114 4.644 4.527 0.005 0.000 0.302 111 F C 2.086 177.863 175.800 -0.038 0.000 1.097 111 F CA -0.224 57.745 58.000 -0.052 0.000 1.330 111 F CB -0.005 39.006 39.000 0.019 0.000 1.084 111 F HN 0.016 nan 8.300 nan 0.000 0.578 112 Q N 1.751 121.597 119.800 0.076 0.000 2.173 112 Q HA -0.209 4.133 4.340 0.004 0.000 0.208 112 Q C 1.274 177.287 176.000 0.022 0.000 0.989 112 Q CA 1.868 57.696 55.803 0.041 0.000 0.872 112 Q CB -0.188 28.553 28.738 0.005 0.000 0.909 112 Q HN 0.290 nan 8.270 nan 0.000 0.420 113 K N 0.172 120.570 120.400 -0.004 0.000 2.397 113 K HA 0.118 4.441 4.320 0.004 0.000 0.202 113 K C -0.471 176.132 176.600 0.005 0.000 1.022 113 K CA -0.079 56.203 56.287 -0.008 0.000 1.141 113 K CB 0.662 33.145 32.500 -0.030 0.000 0.857 113 K HN 0.103 nan 8.250 nan 0.000 0.514 114 E N 1.041 121.264 120.200 0.038 0.000 2.204 114 E HA 0.019 4.372 4.350 0.004 0.000 0.276 114 E C 0.556 177.195 176.600 0.065 0.000 0.974 114 E CA -0.144 56.293 56.400 0.063 0.000 0.815 114 E CB 1.907 31.688 29.700 0.136 0.000 1.119 114 E HN -0.008 nan 8.360 nan 0.000 0.393 115 E N 2.388 122.616 120.200 0.046 0.000 2.152 115 E HA -0.083 4.269 4.350 0.004 0.000 0.192 115 E C -0.199 176.418 176.600 0.028 0.000 0.983 115 E CA 1.258 57.676 56.400 0.029 0.000 0.818 115 E CB 0.463 30.174 29.700 0.020 0.000 0.758 115 E HN 0.162 nan 8.360 nan 0.000 0.467 116 R N -0.225 120.304 120.500 0.048 0.000 2.750 116 R HA 0.455 4.797 4.340 0.004 0.000 0.281 116 R C -1.167 175.172 176.300 0.064 0.000 0.972 116 R CA -1.029 55.090 56.100 0.031 0.000 0.912 116 R CB 1.899 32.215 30.300 0.026 0.000 1.187 116 R HN -0.113 nan 8.270 nan 0.000 0.464 117 V N 2.861 122.750 119.914 -0.042 0.000 2.347 117 V HA 0.209 4.331 4.120 0.004 0.000 0.280 117 V C 0.419 176.444 176.094 -0.115 0.000 1.021 117 V CA -0.896 61.304 62.300 -0.167 0.000 0.847 117 V CB 1.342 32.854 31.823 -0.518 0.000 0.990 117 V HN 0.571 nan 8.190 nan 0.000 0.444 118 N N 4.300 123.022 118.700 0.037 0.000 2.411 118 N HA 0.108 4.850 4.740 0.004 0.000 0.259 118 N C 1.041 176.582 175.510 0.053 0.000 1.103 118 N CA -0.080 53.011 53.050 0.068 0.000 0.954 118 N CB 1.933 40.513 38.487 0.156 0.000 1.085 118 N HN 0.377 nan 8.380 nan 0.000 0.485 119 V N 4.574 124.485 119.914 -0.004 0.000 2.250 119 V HA -0.320 3.802 4.120 0.004 0.000 0.250 119 V C 2.401 178.566 176.094 0.118 0.000 1.060 119 V CA 2.565 64.871 62.300 0.009 0.000 1.030 119 V CB -1.034 30.779 31.823 -0.017 0.000 0.643 119 V HN 0.832 nan 8.190 nan 0.000 0.445 120 A N -0.647 122.235 122.820 0.104 0.000 1.933 120 A HA -0.174 4.148 4.320 0.004 0.000 0.218 120 A C 2.152 179.835 177.584 0.164 0.000 1.175 120 A CA 2.083 54.187 52.037 0.111 0.000 0.628 120 A CB -0.525 18.519 19.000 0.074 0.000 0.814 120 A HN 0.471 nan 8.150 nan 0.000 0.444 121 L N -1.718 119.643 121.223 0.230 0.000 2.056 121 L HA -0.014 4.328 4.340 0.004 0.000 0.207 121 L C 2.178 179.373 176.870 0.541 0.000 1.078 121 L CA 2.050 57.100 54.840 0.351 0.000 0.749 121 L CB -0.703 41.611 42.059 0.424 0.000 0.901 121 L HN 0.420 nan 8.230 nan 0.000 0.433 122 F N -0.398 119.737 119.950 0.309 0.000 2.069 122 F HA -0.278 4.252 4.527 0.004 0.000 0.298 122 F C 2.850 178.786 175.800 0.226 0.000 1.113 122 F CA 2.021 60.150 58.000 0.215 0.000 1.214 122 F CB -0.768 38.068 39.000 -0.274 0.000 0.978 122 F HN 0.197 nan 8.300 nan 0.000 0.474 123 S N -0.699 115.179 115.700 0.295 0.000 2.374 123 S HA -0.228 4.244 4.470 0.004 0.000 0.227 123 S C 2.276 176.910 174.600 0.056 0.000 1.037 123 S CA 1.847 60.137 58.200 0.150 0.000 1.024 123 S CB -0.705 62.587 63.200 0.152 0.000 0.861 123 S HN 0.516 nan 8.310 nan 0.000 0.456 124 S N 0.289 116.031 115.700 0.069 0.000 2.368 124 S HA 0.011 4.484 4.470 0.004 0.000 0.225 124 S C 1.447 175.999 174.600 -0.080 0.000 1.030 124 S CA 1.357 59.535 58.200 -0.038 0.000 0.999 124 S CB -0.525 62.611 63.200 -0.105 0.000 0.844 124 S HN 0.628 nan 8.310 nan 0.000 0.459 125 F N 1.067 121.007 119.950 -0.017 0.000 2.146 125 F HA -0.047 4.482 4.527 0.003 0.000 0.298 125 F C 2.082 177.840 175.800 -0.071 0.000 1.096 125 F CA 0.618 58.597 58.000 -0.035 0.000 1.275 125 F CB -0.370 38.613 39.000 -0.028 0.000 1.008 125 F HN 0.166 nan 8.300 nan 0.000 0.480 126 L N -0.006 121.206 121.223 -0.019 0.000 2.017 126 L HA -0.196 4.146 4.340 0.004 0.000 0.208 126 L C 2.333 179.207 176.870 0.007 0.000 1.073 126 L CA 1.779 56.572 54.840 -0.078 0.000 0.745 126 L CB -0.851 41.076 42.059 -0.221 0.000 0.894 126 L HN 0.039 nan 8.230 nan 0.000 0.432 127 Q N -0.839 118.961 119.800 0.000 0.000 2.079 127 Q HA -0.141 4.201 4.340 0.004 0.000 0.200 127 Q C 2.203 178.238 176.000 0.058 0.000 0.974 127 Q CA 2.077 57.887 55.803 0.012 0.000 0.840 127 Q CB -0.846 27.887 28.738 -0.010 0.000 0.898 127 Q HN 0.523 nan 8.270 nan 0.000 0.430 128 T N 1.071 115.656 114.554 0.051 0.000 2.821 128 T HA -0.104 4.249 4.350 0.004 0.000 0.267 128 T C 1.439 176.261 174.700 0.203 0.000 1.046 128 T CA 0.885 63.041 62.100 0.093 0.000 1.139 128 T CB -0.304 68.566 68.868 0.003 0.000 0.871 128 T HN 0.190 nan 8.240 nan 0.000 0.454 129 F N 1.565 121.539 119.950 0.039 0.000 2.113 129 F HA 0.079 4.608 4.527 0.003 0.000 0.297 129 F C 1.955 177.750 175.800 -0.008 0.000 1.103 129 F CA 0.674 58.694 58.000 0.034 0.000 1.248 129 F CB -0.452 38.558 39.000 0.017 0.000 0.999 129 F HN 0.075 nan 8.300 nan 0.000 0.475 130 I N -1.306 119.190 120.570 -0.122 0.000 2.208 130 I HA -0.334 3.838 4.170 0.004 0.000 0.245 130 I C 2.256 178.310 176.117 -0.106 0.000 1.097 130 I CA 1.851 62.984 61.300 -0.279 0.000 1.363 130 I CB -0.726 37.105 38.000 -0.281 0.000 1.051 130 I HN 0.379 nan 8.210 nan 0.000 0.413 131 W N 1.917 123.127 121.300 -0.149 0.000 2.409 131 W HA -0.177 4.485 4.660 0.003 0.000 0.299 131 W C 2.488 178.935 176.519 -0.120 0.000 1.203 131 W CA 1.474 58.755 57.345 -0.106 0.000 1.298 131 W CB -0.091 29.325 29.460 -0.074 0.000 1.127 131 W HN 0.054 nan 8.180 nan 0.000 0.528 132 E N 0.470 120.727 120.200 0.094 0.000 2.160 132 E HA -0.250 4.102 4.350 0.004 0.000 0.195 132 E C 1.092 177.515 176.600 -0.295 0.000 0.991 132 E CA 1.589 57.960 56.400 -0.049 0.000 0.810 132 E CB -0.203 29.531 29.700 0.057 0.000 0.742 132 E HN 0.307 nan 8.360 nan 0.000 0.466 133 K N 0.474 120.650 120.400 -0.373 0.000 3.101 133 K HA 0.222 4.544 4.320 0.004 0.000 0.229 133 K C -0.074 176.345 176.600 -0.301 0.000 1.232 133 K CA -0.252 55.825 56.287 -0.349 0.000 1.210 133 K CB 0.682 32.921 32.500 -0.434 0.000 1.284 133 K HN -0.035 nan 8.250 nan 0.000 0.448 134 E N 0.000 119.960 120.200 -0.400 0.000 2.725 134 E HA 0.000 4.352 4.350 0.004 0.000 0.291 134 E CA 0.000 56.169 56.400 -0.385 0.000 0.976 134 E CB 0.000 29.337 29.700 -0.604 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440