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 1yg8_1_A DATA FIRST_RESID 15 DATA SEQUENCE RSFDIYSRLL KERVIFLTGQ VEDHMANLIV AQMLFLEAEN PEKDIYLYIN DATA SEQUENCE SPGGVITAGM SIYDTMQFIK PDVSTICMGQ AASMGAFLLT AGAKGKRFCL DATA SEQUENCE PNSRVMIHQP LGGYQGQATD IEIHAREILK VKGRMNELMA LHTGQSLEQI DATA SEQUENCE ERDTERDRFL SAPEAVEYGL VDSILTHRN 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.345 176.300 0.075 0.000 0.893 15 R CA 0.000 56.142 56.100 0.071 0.000 0.921 15 R CB 0.000 30.347 30.300 0.078 0.000 0.687 16 S N -0.410 115.352 115.700 0.104 0.000 2.923 16 S HA 0.109 4.577 4.470 -0.003 0.000 0.193 16 S C -0.216 174.427 174.600 0.073 0.000 0.775 16 S CA -0.251 57.982 58.200 0.056 0.000 1.205 16 S CB -0.396 62.818 63.200 0.024 0.000 1.330 16 S HN 0.309 nan 8.310 nan 0.000 0.555 17 F N 2.641 122.578 119.950 -0.021 0.000 2.259 17 F HA 0.331 4.863 4.527 0.008 0.000 0.298 17 F C 0.635 176.419 175.800 -0.026 0.000 1.088 17 F CA 1.336 59.324 58.000 -0.020 0.000 1.358 17 F CB 0.328 39.323 39.000 -0.009 0.000 1.040 17 F HN 0.364 nan 8.300 nan 0.000 0.505 18 D N -0.137 120.309 120.400 0.076 0.000 2.421 18 D HA 0.131 4.769 4.640 -0.003 0.000 0.254 18 D C 0.829 177.112 176.300 -0.028 0.000 1.238 18 D CA -0.284 53.718 54.000 0.003 0.000 0.919 18 D CB 0.553 41.415 40.800 0.104 0.000 1.152 18 D HN 0.075 nan 8.370 nan 0.000 0.552 19 I N 3.950 124.420 120.570 -0.167 0.000 2.194 19 I HA -0.275 3.893 4.170 -0.003 0.000 0.246 19 I C 1.005 177.031 176.117 -0.152 0.000 1.093 19 I CA 1.842 63.007 61.300 -0.226 0.000 1.355 19 I CB -0.197 37.550 38.000 -0.422 0.000 1.046 19 I HN 0.477 nan 8.210 nan 0.000 0.413 20 Y N 0.126 120.453 120.300 0.045 0.000 2.293 20 Y HA -0.107 4.441 4.550 -0.004 0.000 0.291 20 Y C 2.791 178.752 175.900 0.102 0.000 1.137 20 Y CA 1.295 59.458 58.100 0.104 0.000 1.202 20 Y CB -1.201 37.312 38.460 0.089 0.000 0.990 20 Y HN 0.134 nan 8.280 nan 0.000 0.537 21 S N -0.345 115.477 115.700 0.204 0.000 2.402 21 S HA -0.162 4.306 4.470 -0.003 0.000 0.229 21 S C 2.062 176.743 174.600 0.136 0.000 1.021 21 S CA 1.180 59.466 58.200 0.145 0.000 0.974 21 S CB -0.172 63.093 63.200 0.108 0.000 0.800 21 S HN 0.284 nan 8.310 nan 0.000 0.484 22 R N 1.562 122.131 120.500 0.114 0.000 2.090 22 R HA 0.183 4.521 4.340 -0.003 0.000 0.228 22 R C 1.727 178.093 176.300 0.110 0.000 1.110 22 R CA 1.178 57.333 56.100 0.092 0.000 0.973 22 R CB -0.608 29.723 30.300 0.051 0.000 0.869 22 R HN 0.369 nan 8.270 nan 0.000 0.440 23 L N 0.136 121.451 121.223 0.153 0.000 2.492 23 L HA 0.045 4.383 4.340 -0.003 0.000 0.223 23 L C 1.584 178.561 176.870 0.177 0.000 1.132 23 L CA 0.021 54.967 54.840 0.176 0.000 0.850 23 L CB -0.154 42.080 42.059 0.292 0.000 0.966 23 L HN 0.214 nan 8.230 nan 0.000 0.454 24 L N -0.146 121.194 121.223 0.194 0.000 2.240 24 L HA -0.084 4.254 4.340 -0.003 0.000 0.211 24 L C 2.130 179.112 176.870 0.187 0.000 1.106 24 L CA 1.556 56.511 54.840 0.192 0.000 0.793 24 L CB -0.371 41.806 42.059 0.196 0.000 0.927 24 L HN 0.053 nan 8.230 nan 0.000 0.446 25 K N -0.527 119.970 120.400 0.162 0.000 2.555 25 K HA -0.061 4.258 4.320 -0.003 0.000 0.193 25 K C 0.588 177.253 176.600 0.110 0.000 1.032 25 K CA 0.481 56.853 56.287 0.142 0.000 1.004 25 K CB 0.147 32.718 32.500 0.118 0.000 0.804 25 K HN 0.164 nan 8.250 nan 0.000 0.496 26 E N 0.455 120.721 120.200 0.109 0.000 2.569 26 E HA 0.144 4.492 4.350 -0.003 0.000 0.205 26 E C -0.691 175.986 176.600 0.129 0.000 1.006 26 E CA -0.145 56.309 56.400 0.090 0.000 0.985 26 E CB 0.100 29.834 29.700 0.058 0.000 1.060 26 E HN 0.067 nan 8.360 nan 0.000 0.460 27 R N -1.097 119.492 120.500 0.148 0.000 3.741 27 R HA -0.159 4.179 4.340 -0.003 0.000 0.292 27 R C -0.625 175.799 176.300 0.206 0.000 1.176 27 R CA 0.529 56.733 56.100 0.174 0.000 0.794 27 R CB -2.285 28.124 30.300 0.182 0.000 1.213 27 R HN -0.026 nan 8.270 nan 0.000 0.494 28 V N 1.842 121.842 119.914 0.143 0.000 2.398 28 V HA 0.487 4.605 4.120 -0.003 0.000 0.286 28 V C 0.506 176.591 176.094 -0.016 0.000 1.026 28 V CA -0.406 61.928 62.300 0.056 0.000 0.868 28 V CB 1.812 33.603 31.823 -0.053 0.000 0.982 28 V HN 0.132 nan 8.190 nan 0.000 0.443 29 I N 4.867 125.399 120.570 -0.064 0.000 2.509 29 I HA 0.526 4.695 4.170 -0.003 0.000 0.293 29 I C -1.044 175.007 176.117 -0.109 0.000 1.020 29 I CA -0.395 60.898 61.300 -0.012 0.000 1.088 29 I CB 2.062 40.093 38.000 0.051 0.000 1.267 29 I HN 0.400 nan 8.210 nan 0.000 0.430 30 F N 5.838 125.827 119.950 0.065 0.000 2.480 30 F HA 0.438 4.963 4.527 -0.005 0.000 0.329 30 F C -0.297 175.509 175.800 0.010 0.000 1.091 30 F CA -0.832 57.202 58.000 0.056 0.000 0.972 30 F CB 1.725 40.704 39.000 -0.035 0.000 1.150 30 F HN 0.157 nan 8.300 nan 0.000 0.467 31 L N 3.741 125.113 121.223 0.249 0.000 2.337 31 L HA 0.507 4.845 4.340 -0.003 0.000 0.269 31 L C -0.833 176.118 176.870 0.134 0.000 1.018 31 L CA -0.039 54.886 54.840 0.142 0.000 0.876 31 L CB -0.039 42.091 42.059 0.118 0.000 1.236 31 L HN 0.568 nan 8.230 nan 0.000 0.436 32 T N 3.498 118.101 114.554 0.082 0.000 2.792 32 T HA 0.804 5.152 4.350 -0.003 0.000 0.280 32 T C 0.294 175.013 174.700 0.032 0.000 0.990 32 T CA 0.216 62.349 62.100 0.054 0.000 0.960 32 T CB 1.562 70.434 68.868 0.008 0.000 0.939 32 T HN 1.074 nan 8.240 nan 0.000 0.439 33 G N 2.666 111.489 108.800 0.037 0.000 2.545 33 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.216 33 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.216 33 G C -0.683 174.235 174.900 0.030 0.000 1.314 33 G CA -0.895 44.222 45.100 0.029 0.000 0.906 33 G HN 0.756 nan 8.290 nan 0.000 0.563 34 Q N -0.258 119.558 119.800 0.026 0.000 2.289 34 Q HA 0.360 4.698 4.340 -0.003 0.000 0.273 34 Q C 0.452 176.469 176.000 0.030 0.000 1.029 34 Q CA -0.042 55.777 55.803 0.027 0.000 0.896 34 Q CB 1.158 29.911 28.738 0.026 0.000 1.182 34 Q HN 0.523 nan 8.270 nan 0.000 0.385 35 V N 4.669 124.600 119.914 0.029 0.000 2.427 35 V HA 0.035 4.153 4.120 -0.003 0.000 0.268 35 V C 0.004 176.113 176.094 0.025 0.000 1.046 35 V CA 0.150 62.468 62.300 0.030 0.000 0.970 35 V CB 0.509 32.350 31.823 0.031 0.000 1.001 35 V HN 0.764 nan 8.190 nan 0.000 0.476 36 E N 2.200 122.416 120.200 0.027 0.000 2.433 36 E HA 0.419 4.767 4.350 -0.003 0.000 0.278 36 E C 0.019 176.620 176.600 0.002 0.000 0.976 36 E CA -0.809 55.603 56.400 0.020 0.000 0.793 36 E CB 0.719 30.442 29.700 0.037 0.000 1.311 36 E HN 0.159 nan 8.360 nan 0.000 0.460 37 D N 0.135 120.509 120.400 -0.044 0.000 2.191 37 D HA -0.232 4.406 4.640 -0.003 0.000 0.190 37 D C 1.244 177.432 176.300 -0.187 0.000 1.007 37 D CA 2.248 56.164 54.000 -0.141 0.000 0.865 37 D CB -0.279 40.376 40.800 -0.242 0.000 0.929 37 D HN 0.634 nan 8.370 nan 0.000 0.447 38 H N -0.851 118.226 119.070 0.011 0.000 2.363 38 H HA -0.015 4.539 4.556 -0.003 0.000 0.301 38 H C 2.122 177.455 175.328 0.008 0.000 1.074 38 H CA 1.533 57.586 56.048 0.009 0.000 1.354 38 H CB -0.096 29.669 29.762 0.006 0.000 1.397 38 H HN 0.201 nan 8.280 nan 0.000 0.516 39 M N -0.204 119.465 119.600 0.115 0.000 2.229 39 M HA 0.112 4.590 4.480 -0.003 0.000 0.264 39 M C 2.319 178.647 176.300 0.046 0.000 1.063 39 M CA 1.846 57.185 55.300 0.065 0.000 1.114 39 M CB -0.314 32.314 32.600 0.046 0.000 1.387 39 M HN 0.118 nan 8.290 nan 0.000 0.420 40 A N 0.529 123.370 122.820 0.035 0.000 1.930 40 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 40 A C 2.137 179.735 177.584 0.024 0.000 1.175 40 A CA 1.955 54.009 52.037 0.028 0.000 0.627 40 A CB -1.184 17.826 19.000 0.016 0.000 0.815 40 A HN 0.665 nan 8.150 nan 0.000 0.443 41 N N -0.617 118.090 118.700 0.012 0.000 2.244 41 N HA -0.095 4.643 4.740 -0.003 0.000 0.183 41 N C 1.481 177.013 175.510 0.036 0.000 1.016 41 N CA 1.026 54.084 53.050 0.014 0.000 0.866 41 N CB -0.269 38.216 38.487 -0.003 0.000 0.980 41 N HN 0.302 nan 8.380 nan 0.000 0.430 42 L N 0.378 121.628 121.223 0.044 0.000 2.083 42 L HA 0.055 4.393 4.340 -0.003 0.000 0.209 42 L C 1.758 178.652 176.870 0.040 0.000 1.083 42 L CA 1.355 56.219 54.840 0.039 0.000 0.752 42 L CB -0.322 41.758 42.059 0.034 0.000 0.899 42 L HN 0.277 nan 8.230 nan 0.000 0.433 43 I N -2.214 118.382 120.570 0.044 0.000 2.286 43 I HA -0.222 3.946 4.170 -0.003 0.000 0.245 43 I C 2.273 178.425 176.117 0.058 0.000 1.104 43 I CA 0.682 62.014 61.300 0.053 0.000 1.397 43 I CB -0.239 37.794 38.000 0.054 0.000 1.072 43 I HN 0.001 nan 8.210 nan 0.000 0.417 44 V N 1.127 121.072 119.914 0.052 0.000 2.332 44 V HA -0.319 3.799 4.120 -0.003 0.000 0.248 44 V C 2.710 178.847 176.094 0.071 0.000 1.055 44 V CA 2.078 64.411 62.300 0.055 0.000 1.038 44 V CB -0.921 30.925 31.823 0.039 0.000 0.651 44 V HN 0.497 nan 8.190 nan 0.000 0.450 45 A N -0.919 121.941 122.820 0.065 0.000 1.902 45 A HA -0.281 4.037 4.320 -0.003 0.000 0.217 45 A C 2.154 179.811 177.584 0.121 0.000 1.181 45 A CA 1.857 53.941 52.037 0.079 0.000 0.623 45 A CB -0.482 18.545 19.000 0.046 0.000 0.818 45 A HN 0.622 nan 8.150 nan 0.000 0.443 46 Q N -1.113 118.750 119.800 0.104 0.000 2.170 46 Q HA -0.144 4.195 4.340 -0.003 0.000 0.203 46 Q C 2.155 178.267 176.000 0.187 0.000 0.976 46 Q CA 1.645 57.540 55.803 0.153 0.000 0.858 46 Q CB -0.270 28.535 28.738 0.111 0.000 0.907 46 Q HN 0.728 nan 8.270 nan 0.000 0.433 47 M N 0.064 119.740 119.600 0.127 0.000 2.098 47 M HA -0.150 4.328 4.480 -0.003 0.000 0.262 47 M C 2.107 178.475 176.300 0.113 0.000 1.072 47 M CA 1.312 56.671 55.300 0.099 0.000 1.133 47 M CB -0.171 32.471 32.600 0.071 0.000 1.344 47 M HN 0.202 nan 8.290 nan 0.000 0.414 48 L N -0.844 120.460 121.223 0.135 0.000 2.013 48 L HA -0.265 4.073 4.340 -0.003 0.000 0.212 48 L C 2.544 179.498 176.870 0.139 0.000 1.073 48 L CA 1.590 56.512 54.840 0.137 0.000 0.753 48 L CB -0.850 41.293 42.059 0.140 0.000 0.890 48 L HN 0.259 nan 8.230 nan 0.000 0.432 49 F N 0.747 120.721 119.950 0.040 0.000 2.095 49 F HA -0.229 4.294 4.527 -0.007 0.000 0.298 49 F C 2.267 178.086 175.800 0.031 0.000 1.104 49 F CA 1.567 59.589 58.000 0.037 0.000 1.232 49 F CB -0.250 38.775 39.000 0.041 0.000 0.987 49 F HN -0.125 nan 8.300 nan 0.000 0.475 50 L N 0.035 121.246 121.223 -0.020 0.000 2.275 50 L HA -0.165 4.173 4.340 -0.003 0.000 0.215 50 L C 2.456 179.246 176.870 -0.134 0.000 1.119 50 L CA 1.519 56.290 54.840 -0.114 0.000 0.790 50 L CB -0.731 41.358 42.059 0.049 0.000 0.919 50 L HN 0.330 nan 8.230 nan 0.000 0.443 51 E N 0.633 120.783 120.200 -0.082 0.000 2.072 51 E HA -0.185 4.164 4.350 -0.003 0.000 0.190 51 E C 2.219 178.755 176.600 -0.107 0.000 0.982 51 E CA 1.017 57.373 56.400 -0.074 0.000 0.803 51 E CB 0.111 29.792 29.700 -0.031 0.000 0.755 51 E HN 0.423 nan 8.360 nan 0.000 0.453 52 A N 1.373 124.111 122.820 -0.136 0.000 1.930 52 A HA -0.149 4.169 4.320 -0.003 0.000 0.217 52 A C 1.965 179.426 177.584 -0.205 0.000 1.175 52 A CA 1.171 53.120 52.037 -0.145 0.000 0.627 52 A CB -0.333 18.596 19.000 -0.119 0.000 0.815 52 A HN 0.197 nan 8.150 nan 0.000 0.443 53 E N -0.374 119.627 120.200 -0.331 0.000 2.110 53 E HA -0.112 4.236 4.350 -0.003 0.000 0.193 53 E C 0.021 176.529 176.600 -0.153 0.000 0.988 53 E CA 0.980 57.210 56.400 -0.282 0.000 0.804 53 E CB -0.098 29.396 29.700 -0.343 0.000 0.745 53 E HN 0.574 nan 8.360 nan 0.000 0.458 54 N N -1.142 117.479 118.700 -0.132 0.000 3.261 54 N HA 0.031 4.769 4.740 -0.003 0.000 0.227 54 N C -2.660 172.803 175.510 -0.079 0.000 1.338 54 N CA -0.896 52.103 53.050 -0.086 0.000 0.833 54 N CB 1.082 39.530 38.487 -0.064 0.000 1.606 54 N HN -0.246 nan 8.380 nan 0.000 0.649 55 P HA 0.049 nan 4.420 nan 0.000 0.244 55 P C 0.045 177.301 177.300 -0.075 0.000 1.211 55 P CA 0.830 63.883 63.100 -0.079 0.000 0.760 55 P CB 0.577 32.229 31.700 -0.080 0.000 0.961 56 E N -0.890 119.272 120.200 -0.063 0.000 2.485 56 E HA 0.146 4.494 4.350 -0.003 0.000 0.213 56 E C 0.408 176.978 176.600 -0.051 0.000 0.923 56 E CA 0.102 56.469 56.400 -0.056 0.000 1.054 56 E CB 0.314 29.987 29.700 -0.044 0.000 1.077 56 E HN 0.173 nan 8.360 nan 0.000 0.509 57 K N 1.650 122.022 120.400 -0.046 0.000 2.218 57 K HA 0.129 4.447 4.320 -0.003 0.000 0.276 57 K C -0.629 175.929 176.600 -0.070 0.000 1.022 57 K CA -0.545 55.722 56.287 -0.034 0.000 0.946 57 K CB 0.756 33.251 32.500 -0.009 0.000 1.000 57 K HN -0.010 nan 8.250 nan 0.000 0.468 58 D N 1.938 122.279 120.400 -0.098 0.000 2.449 58 D HA 0.047 4.686 4.640 -0.003 0.000 0.236 58 D C 0.192 176.301 176.300 -0.319 0.000 1.149 58 D CA 0.462 54.313 54.000 -0.249 0.000 0.878 58 D CB 0.573 41.146 40.800 -0.378 0.000 1.198 58 D HN 0.263 nan 8.370 nan 0.000 0.446 59 I N 1.364 121.705 120.570 -0.381 0.000 2.525 59 I HA 0.243 4.411 4.170 -0.003 0.000 0.301 59 I C -0.716 175.107 176.117 -0.491 0.000 0.992 59 I CA -0.865 60.278 61.300 -0.262 0.000 1.162 59 I CB 1.146 39.072 38.000 -0.122 0.000 1.332 59 I HN 0.208 nan 8.210 nan 0.000 0.458 60 Y N 5.486 125.774 120.300 -0.020 0.000 2.326 60 Y HA 0.445 4.992 4.550 -0.004 0.000 0.331 60 Y C -0.545 175.318 175.900 -0.062 0.000 0.962 60 Y CA -0.701 57.368 58.100 -0.051 0.000 1.167 60 Y CB 1.679 40.113 38.460 -0.042 0.000 1.148 60 Y HN 0.293 nan 8.280 nan 0.000 0.463 61 L N 5.016 126.251 121.223 0.019 0.000 2.294 61 L HA 0.514 4.852 4.340 -0.003 0.000 0.283 61 L C -1.576 175.288 176.870 -0.010 0.000 1.015 61 L CA -0.774 54.076 54.840 0.018 0.000 0.831 61 L CB 0.064 42.129 42.059 0.009 0.000 1.217 61 L HN 0.437 nan 8.230 nan 0.000 0.420 62 Y N 5.317 125.583 120.300 -0.057 0.000 2.299 62 Y HA 0.543 5.091 4.550 -0.003 0.000 0.326 62 Y C 0.142 176.103 175.900 0.101 0.000 1.164 62 Y CA -0.020 58.101 58.100 0.036 0.000 1.234 62 Y CB 1.143 39.647 38.460 0.074 0.000 1.219 62 Y HN 0.409 nan 8.280 nan 0.000 0.497 63 I N 3.576 124.277 120.570 0.218 0.000 2.466 63 I HA 0.266 4.434 4.170 -0.003 0.000 0.289 63 I C -0.681 175.537 176.117 0.170 0.000 1.026 63 I CA -0.782 60.620 61.300 0.169 0.000 1.078 63 I CB 1.696 39.752 38.000 0.094 0.000 1.249 63 I HN 0.526 nan 8.210 nan 0.000 0.429 64 N N 4.529 123.324 118.700 0.158 0.000 2.690 64 N HA 0.318 5.056 4.740 -0.003 0.000 0.255 64 N C -1.589 173.972 175.510 0.085 0.000 1.195 64 N CA -0.064 53.059 53.050 0.122 0.000 0.790 64 N CB 1.379 39.944 38.487 0.129 0.000 1.216 64 N HN 0.642 nan 8.380 nan 0.000 0.528 65 S N 2.307 118.047 115.700 0.066 0.000 2.556 65 S HA 0.643 5.111 4.470 -0.003 0.000 0.271 65 S C -2.520 172.095 174.600 0.025 0.000 1.135 65 S CA -1.113 57.115 58.200 0.046 0.000 0.858 65 S CB 1.901 65.130 63.200 0.048 0.000 1.114 65 S HN 0.287 nan 8.310 nan 0.000 0.468 66 P HA 0.322 nan 4.420 nan 0.000 0.261 66 P C 0.886 178.172 177.300 -0.023 0.000 1.268 66 P CA 0.816 63.917 63.100 0.001 0.000 0.833 66 P CB -0.024 31.687 31.700 0.018 0.000 1.231 67 G N -0.793 108.000 108.800 -0.012 0.000 2.445 67 G HA2 0.266 4.224 3.960 -0.003 0.000 0.212 67 G HA3 0.266 4.224 3.960 -0.003 0.000 0.212 67 G C -0.150 174.752 174.900 0.004 0.000 1.217 67 G CA -0.190 44.899 45.100 -0.019 0.000 1.002 67 G HN 0.619 nan 8.290 nan 0.000 0.574 68 G N -2.834 105.969 108.800 0.005 0.000 2.334 68 G HA2 0.485 4.444 3.960 -0.003 0.000 0.249 68 G HA3 0.485 4.444 3.960 -0.003 0.000 0.249 68 G C -0.431 174.475 174.900 0.010 0.000 1.327 68 G CA 0.556 45.665 45.100 0.015 0.000 0.979 68 G HN 1.905 nan 8.290 nan 0.000 0.471 69 V N 2.221 122.140 119.914 0.009 0.000 2.458 69 V HA 0.113 4.231 4.120 -0.003 0.000 0.287 69 V C 2.072 178.159 176.094 -0.012 0.000 1.009 69 V CA 0.553 62.854 62.300 0.001 0.000 1.091 69 V CB 0.395 32.220 31.823 0.003 0.000 0.960 69 V HN 0.591 nan 8.190 nan 0.000 0.476 70 I N 4.128 124.680 120.570 -0.029 0.000 2.163 70 I HA -0.253 3.915 4.170 -0.003 0.000 0.243 70 I C 2.631 178.718 176.117 -0.050 0.000 1.085 70 I CA 2.072 63.334 61.300 -0.064 0.000 1.347 70 I CB -0.473 37.471 38.000 -0.095 0.000 1.044 70 I HN 0.915 nan 8.210 nan 0.000 0.408 71 T N -0.512 114.023 114.554 -0.033 0.000 2.759 71 T HA -0.145 4.203 4.350 -0.003 0.000 0.269 71 T C 1.963 176.659 174.700 -0.007 0.000 1.042 71 T CA 1.088 63.175 62.100 -0.022 0.000 1.140 71 T CB -0.552 68.305 68.868 -0.018 0.000 0.864 71 T HN 0.386 nan 8.240 nan 0.000 0.455 72 A N 1.830 124.646 122.820 -0.007 0.000 1.930 72 A HA 0.282 4.600 4.320 -0.003 0.000 0.217 72 A C 2.723 180.322 177.584 0.026 0.000 1.175 72 A CA 1.557 53.594 52.037 -0.000 0.000 0.627 72 A CB -1.569 17.428 19.000 -0.005 0.000 0.815 72 A HN 0.603 nan 8.150 nan 0.000 0.443 73 G N -0.620 108.197 108.800 0.027 0.000 2.421 73 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.216 73 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.216 73 G C 1.428 176.399 174.900 0.119 0.000 1.171 73 G CA 1.273 46.413 45.100 0.067 0.000 0.775 73 G HN 0.342 nan 8.290 nan 0.000 0.543 74 M N 2.223 121.871 119.600 0.080 0.000 2.358 74 M HA -0.061 4.417 4.480 -0.003 0.000 0.264 74 M C 2.788 179.185 176.300 0.162 0.000 1.064 74 M CA 1.414 56.801 55.300 0.146 0.000 1.093 74 M CB -1.197 31.441 32.600 0.063 0.000 1.401 74 M HN 0.446 nan 8.290 nan 0.000 0.440 75 S N 0.209 115.964 115.700 0.092 0.000 2.383 75 S HA -0.048 4.420 4.470 -0.003 0.000 0.227 75 S C 1.967 176.614 174.600 0.078 0.000 1.026 75 S CA 0.790 59.027 58.200 0.062 0.000 0.981 75 S CB -0.680 62.534 63.200 0.024 0.000 0.818 75 S HN 0.491 nan 8.310 nan 0.000 0.472 76 I N 0.024 120.655 120.570 0.101 0.000 2.233 76 I HA -0.071 4.097 4.170 -0.003 0.000 0.243 76 I C 2.524 178.706 176.117 0.109 0.000 1.093 76 I CA 1.502 62.858 61.300 0.094 0.000 1.380 76 I CB -0.525 37.534 38.000 0.097 0.000 1.067 76 I HN 0.250 nan 8.210 nan 0.000 0.413 77 Y N 2.233 122.576 120.300 0.071 0.000 2.081 77 Y HA -0.364 4.184 4.550 -0.003 0.000 0.280 77 Y C 2.252 178.195 175.900 0.072 0.000 1.163 77 Y CA 2.063 60.207 58.100 0.074 0.000 1.135 77 Y CB -0.362 38.200 38.460 0.171 0.000 0.970 77 Y HN 0.199 nan 8.280 nan 0.000 0.498 78 D N -1.008 119.464 120.400 0.121 0.000 2.144 78 D HA -0.150 4.488 4.640 -0.003 0.000 0.199 78 D C 2.156 178.464 176.300 0.013 0.000 0.984 78 D CA 1.918 55.940 54.000 0.037 0.000 0.834 78 D CB -0.532 40.324 40.800 0.092 0.000 0.955 78 D HN 0.392 nan 8.370 nan 0.000 0.465 79 T N 0.921 115.492 114.554 0.029 0.000 2.746 79 T HA -0.127 4.221 4.350 -0.003 0.000 0.267 79 T C 2.144 176.885 174.700 0.068 0.000 1.039 79 T CA 0.937 63.086 62.100 0.082 0.000 1.142 79 T CB -0.128 68.776 68.868 0.060 0.000 0.866 79 T HN 0.131 nan 8.240 nan 0.000 0.444 80 M N 0.859 120.437 119.600 -0.038 0.000 2.115 80 M HA -0.173 4.305 4.480 -0.003 0.000 0.258 80 M C 2.669 178.898 176.300 -0.119 0.000 1.071 80 M CA 1.585 56.826 55.300 -0.098 0.000 1.100 80 M CB -0.437 32.057 32.600 -0.178 0.000 1.292 80 M HN 0.078 nan 8.290 nan 0.000 0.415 81 Q N -0.462 119.209 119.800 -0.215 0.000 2.181 81 Q HA -0.157 4.181 4.340 -0.003 0.000 0.205 81 Q C 1.879 177.864 176.000 -0.025 0.000 0.980 81 Q CA 1.619 57.330 55.803 -0.154 0.000 0.862 81 Q CB -0.880 27.729 28.738 -0.216 0.000 0.905 81 Q HN 0.550 nan 8.270 nan 0.000 0.429 82 F N 1.867 121.754 119.950 -0.105 0.000 2.186 82 F HA -0.009 4.515 4.527 -0.004 0.000 0.299 82 F C 1.158 176.927 175.800 -0.052 0.000 1.090 82 F CA 0.059 58.023 58.000 -0.060 0.000 1.307 82 F CB 0.025 39.001 39.000 -0.040 0.000 1.019 82 F HN -0.000 nan 8.300 nan 0.000 0.489 83 I N -0.667 119.839 120.570 -0.107 0.000 2.696 83 I HA 0.087 4.255 4.170 -0.003 0.000 0.284 83 I C 1.235 177.217 176.117 -0.225 0.000 1.129 83 I CA -0.611 60.563 61.300 -0.210 0.000 1.410 83 I CB 0.825 38.795 38.000 -0.049 0.000 1.399 83 I HN 0.033 nan 8.210 nan 0.000 0.579 84 K N 2.944 123.204 120.400 -0.233 0.000 2.009 84 K HA 0.014 4.332 4.320 -0.003 0.000 0.210 84 K C -1.455 175.067 176.600 -0.130 0.000 1.049 84 K CA 0.981 57.160 56.287 -0.179 0.000 0.929 84 K CB -1.618 30.788 32.500 -0.157 0.000 0.714 84 K HN 0.561 nan 8.250 nan 0.000 0.440 85 P HA -0.057 nan 4.420 nan 0.000 0.266 85 P C -0.890 176.344 177.300 -0.111 0.000 1.193 85 P CA 0.426 63.464 63.100 -0.105 0.000 0.770 85 P CB 0.354 31.995 31.700 -0.097 0.000 0.836 86 D N 0.770 121.101 120.400 -0.115 0.000 2.304 86 D HA 0.169 4.808 4.640 -0.003 0.000 0.247 86 D C -0.304 175.909 176.300 -0.144 0.000 1.089 86 D CA 0.062 53.993 54.000 -0.115 0.000 0.910 86 D CB 0.668 41.406 40.800 -0.103 0.000 1.199 86 D HN -0.052 nan 8.370 nan 0.000 0.426 87 V N 1.867 121.704 119.914 -0.128 0.000 2.293 87 V HA 0.127 4.245 4.120 -0.003 0.000 0.275 87 V C 0.410 176.425 176.094 -0.131 0.000 1.021 87 V CA -0.616 61.600 62.300 -0.140 0.000 0.815 87 V CB 1.219 32.981 31.823 -0.102 0.000 1.025 87 V HN 0.493 nan 8.190 nan 0.000 0.448 88 S N 4.608 120.196 115.700 -0.188 0.000 2.505 88 S HA 0.386 4.854 4.470 -0.003 0.000 0.276 88 S C 0.359 174.943 174.600 -0.027 0.000 1.274 88 S CA -0.238 57.912 58.200 -0.084 0.000 1.053 88 S CB 0.499 63.622 63.200 -0.129 0.000 0.919 88 S HN 0.954 nan 8.310 nan 0.000 0.490 89 T N 3.605 118.172 114.554 0.021 0.000 2.824 89 T HA 0.665 5.013 4.350 -0.003 0.000 0.280 89 T C -0.321 174.410 174.700 0.052 0.000 0.995 89 T CA -0.826 61.275 62.100 0.001 0.000 1.009 89 T CB 0.521 69.374 68.868 -0.025 0.000 0.955 89 T HN 0.545 nan 8.240 nan 0.000 0.452 90 I N 2.904 123.420 120.570 -0.091 0.000 2.410 90 I HA 0.367 4.535 4.170 -0.003 0.000 0.286 90 I C 0.092 176.158 176.117 -0.085 0.000 1.009 90 I CA -1.007 60.195 61.300 -0.163 0.000 1.111 90 I CB 1.608 39.162 38.000 -0.743 0.000 1.262 90 I HN 0.815 nan 8.210 nan 0.000 0.443 91 C N 9.233 128.550 119.300 0.028 0.000 2.307 91 C HA 0.792 5.250 4.460 -0.003 0.000 0.340 91 C C 0.137 175.195 174.990 0.113 0.000 1.275 91 C CA -0.483 58.580 59.018 0.076 0.000 1.811 91 C CB -0.088 27.688 27.740 0.060 0.000 2.372 91 C HN 0.872 nan 8.230 nan 0.000 0.531 92 M N 6.281 125.980 119.600 0.166 0.000 2.518 92 M HA 0.704 5.182 4.480 -0.003 0.000 0.300 92 M C 0.591 176.972 176.300 0.135 0.000 1.175 92 M CA 0.450 55.853 55.300 0.172 0.000 0.890 92 M CB 1.784 34.544 32.600 0.267 0.000 1.710 92 M HN 1.206 nan 8.290 nan 0.000 0.453 93 G N 1.797 110.658 108.800 0.101 0.000 4.766 93 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.314 93 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.314 93 G C -0.240 174.706 174.900 0.077 0.000 1.427 93 G CA 0.911 46.060 45.100 0.081 0.000 1.024 93 G HN 1.356 nan 8.290 nan 0.000 0.754 94 Q N -0.561 119.286 119.800 0.079 0.000 2.633 94 Q HA 0.636 4.974 4.340 -0.003 0.000 0.289 94 Q C -1.528 174.506 176.000 0.057 0.000 0.940 94 Q CA -0.203 55.642 55.803 0.070 0.000 0.785 94 Q CB 1.363 30.145 28.738 0.073 0.000 1.467 94 Q HN 2.140 nan 8.270 nan 0.000 0.401 95 A N 1.020 123.861 122.820 0.035 0.000 2.499 95 A HA 0.826 5.144 4.320 -0.003 0.000 0.280 95 A C -1.229 176.335 177.584 -0.033 0.000 1.135 95 A CA 0.068 52.113 52.037 0.013 0.000 0.744 95 A CB 1.206 20.216 19.000 0.017 0.000 1.213 95 A HN 0.906 nan 8.150 nan 0.000 0.434 96 A N 2.075 124.861 122.820 -0.056 0.000 2.342 96 A HA 0.872 5.190 4.320 -0.003 0.000 0.323 96 A C 0.834 178.304 177.584 -0.190 0.000 1.125 96 A CA 0.376 52.328 52.037 -0.143 0.000 0.785 96 A CB 0.470 19.389 19.000 -0.136 0.000 1.221 96 A HN 2.060 nan 8.150 nan 0.000 0.463 97 S N 0.189 115.697 115.700 -0.319 0.000 4.112 97 S HA -0.353 4.115 4.470 -0.003 0.000 0.602 97 S C 1.535 176.061 174.600 -0.123 0.000 1.939 97 S CA 1.952 59.932 58.200 -0.368 0.000 4.230 97 S CB -1.291 61.578 63.200 -0.553 0.000 0.245 97 S HN 1.756 nan 8.310 nan 0.000 0.530 98 M N 2.623 122.175 119.600 -0.081 0.000 2.260 98 M HA -0.019 4.459 4.480 -0.003 0.000 0.261 98 M C 1.741 178.100 176.300 0.099 0.000 1.066 98 M CA 2.566 57.877 55.300 0.018 0.000 1.082 98 M CB -1.056 31.540 32.600 -0.007 0.000 1.388 98 M HN 0.592 nan 8.290 nan 0.000 0.419 99 G N -1.295 107.525 108.800 0.034 0.000 2.408 99 G HA2 0.060 4.018 3.960 -0.003 0.000 0.215 99 G HA3 0.060 4.018 3.960 -0.003 0.000 0.215 99 G C 1.525 176.445 174.900 0.035 0.000 1.156 99 G CA 0.624 45.750 45.100 0.043 0.000 0.793 99 G HN 0.642 nan 8.290 nan 0.000 0.535 100 A N 0.558 123.383 122.820 0.008 0.000 1.898 100 A HA 0.073 4.392 4.320 -0.003 0.000 0.216 100 A C 2.121 179.717 177.584 0.019 0.000 1.181 100 A CA 1.399 53.430 52.037 -0.010 0.000 0.620 100 A CB -0.560 18.407 19.000 -0.056 0.000 0.819 100 A HN 0.367 nan 8.150 nan 0.000 0.442 101 F N 0.363 120.263 119.950 -0.082 0.000 2.216 101 F HA -0.086 4.439 4.527 -0.003 0.000 0.300 101 F C 1.733 177.494 175.800 -0.065 0.000 1.085 101 F CA 1.523 59.471 58.000 -0.086 0.000 1.326 101 F CB -0.082 38.855 39.000 -0.105 0.000 1.027 101 F HN 0.129 nan 8.300 nan 0.000 0.497 102 L N -0.796 120.440 121.223 0.021 0.000 2.341 102 L HA -0.080 4.258 4.340 -0.003 0.000 0.214 102 L C 2.123 178.940 176.870 -0.088 0.000 1.115 102 L CA -0.027 54.795 54.840 -0.030 0.000 0.820 102 L CB -0.474 41.636 42.059 0.085 0.000 0.944 102 L HN 0.224 nan 8.230 nan 0.000 0.452 103 L N -0.319 120.862 121.223 -0.069 0.000 2.005 103 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 103 L C 2.332 179.137 176.870 -0.108 0.000 1.072 103 L CA 2.091 56.895 54.840 -0.060 0.000 0.744 103 L CB -0.893 41.147 42.059 -0.030 0.000 0.895 103 L HN 0.057 nan 8.230 nan 0.000 0.433 104 T N -1.051 113.411 114.554 -0.153 0.000 3.163 104 T HA 0.100 4.448 4.350 -0.003 0.000 0.260 104 T C 1.336 175.878 174.700 -0.264 0.000 1.156 104 T CA 0.755 62.765 62.100 -0.150 0.000 1.072 104 T CB -0.276 68.532 68.868 -0.100 0.000 0.937 104 T HN 0.490 nan 8.240 nan 0.000 0.528 105 A N -0.240 122.345 122.820 -0.391 0.000 2.303 105 A HA 0.612 4.930 4.320 -0.003 0.000 0.217 105 A C 1.368 178.842 177.584 -0.183 0.000 1.205 105 A CA 0.168 51.874 52.037 -0.551 0.000 0.875 105 A CB -0.186 18.520 19.000 -0.491 0.000 0.910 105 A HN 0.532 nan 8.150 nan 0.000 0.501 106 G N -0.717 108.015 108.800 -0.113 0.000 2.653 106 G HA2 0.451 4.409 3.960 -0.003 0.000 0.265 106 G HA3 0.451 4.409 3.960 -0.003 0.000 0.265 106 G C 0.486 175.364 174.900 -0.037 0.000 1.237 106 G CA 0.008 45.062 45.100 -0.076 0.000 0.946 106 G HN 0.873 nan 8.290 nan 0.000 0.522 107 A N 0.072 122.858 122.820 -0.057 0.000 2.553 107 A HA 0.309 4.627 4.320 -0.003 0.000 0.258 107 A C 0.862 178.409 177.584 -0.061 0.000 1.069 107 A CA 0.190 52.195 52.037 -0.053 0.000 0.767 107 A CB -0.206 18.754 19.000 -0.067 0.000 0.997 107 A HN 0.680 nan 8.150 nan 0.000 0.512 108 K N 2.655 123.027 120.400 -0.047 0.000 2.504 108 K HA 0.239 4.557 4.320 -0.003 0.000 0.278 108 K C 1.336 177.883 176.600 -0.087 0.000 1.025 108 K CA 1.734 57.983 56.287 -0.063 0.000 1.093 108 K CB -0.346 32.118 32.500 -0.059 0.000 0.873 108 K HN 1.750 nan 8.250 nan 0.000 0.483 109 G N 3.872 112.592 108.800 -0.133 0.000 2.234 109 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.235 109 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.235 109 G C 0.268 175.020 174.900 -0.247 0.000 0.997 109 G CA 0.399 45.408 45.100 -0.152 0.000 0.623 109 G HN 0.588 nan 8.290 nan 0.000 0.514 110 K N 0.237 120.488 120.400 -0.249 0.000 2.646 110 K HA 0.344 4.662 4.320 -0.003 0.000 0.206 110 K C 0.419 176.803 176.600 -0.360 0.000 1.069 110 K CA -0.349 55.807 56.287 -0.218 0.000 1.067 110 K CB 0.791 33.325 32.500 0.055 0.000 0.807 110 K HN 0.235 nan 8.250 nan 0.000 0.482 111 R N 0.743 120.879 120.500 -0.607 0.000 2.295 111 R HA 0.429 4.767 4.340 -0.003 0.000 0.324 111 R C -0.904 175.045 176.300 -0.585 0.000 0.968 111 R CA -0.422 55.464 56.100 -0.357 0.000 0.837 111 R CB 0.674 30.855 30.300 -0.199 0.000 1.133 111 R HN -0.072 nan 8.270 nan 0.000 0.450 112 F N 0.498 120.424 119.950 -0.039 0.000 2.631 112 F HA 0.610 5.136 4.527 -0.003 0.000 0.328 112 F C 0.044 175.826 175.800 -0.031 0.000 1.067 112 F CA -0.979 57.003 58.000 -0.030 0.000 0.969 112 F CB 1.542 40.519 39.000 -0.039 0.000 1.332 112 F HN 0.326 nan 8.300 nan 0.000 0.490 113 C N 1.721 121.137 119.300 0.194 0.000 2.898 113 C HA 0.738 5.196 4.460 -0.003 0.000 0.304 113 C C -0.813 174.244 174.990 0.112 0.000 1.237 113 C CA -0.882 58.202 59.018 0.111 0.000 1.529 113 C CB 1.268 29.052 27.740 0.073 0.000 2.021 113 C HN 0.614 nan 8.230 nan 0.000 0.474 114 L N 4.170 125.443 121.223 0.083 0.000 2.344 114 L HA 0.377 4.715 4.340 -0.003 0.000 0.272 114 L C -1.399 175.498 176.870 0.046 0.000 1.035 114 L CA -1.535 53.340 54.840 0.059 0.000 0.807 114 L CB 1.055 43.150 42.059 0.060 0.000 1.237 114 L HN 0.432 nan 8.230 nan 0.000 0.442 115 P HA -0.258 nan 4.420 nan 0.000 0.227 115 P C 0.198 177.516 177.300 0.030 0.000 1.141 115 P CA 1.911 65.024 63.100 0.023 0.000 0.964 115 P CB 0.076 31.776 31.700 -0.000 0.000 0.784 116 N N -2.366 116.352 118.700 0.030 0.000 2.275 116 N HA 0.091 4.829 4.740 -0.003 0.000 0.236 116 N C -0.475 175.061 175.510 0.043 0.000 1.154 116 N CA -0.125 52.945 53.050 0.033 0.000 0.866 116 N CB -0.030 38.472 38.487 0.025 0.000 1.093 116 N HN 0.164 nan 8.380 nan 0.000 0.515 117 S N 0.109 115.841 115.700 0.053 0.000 2.592 117 S HA 0.401 4.869 4.470 -0.003 0.000 0.271 117 S C 0.258 174.897 174.600 0.065 0.000 1.326 117 S CA -0.676 57.562 58.200 0.063 0.000 1.024 117 S CB 1.556 64.799 63.200 0.071 0.000 0.921 117 S HN 0.125 nan 8.310 nan 0.000 0.527 118 R N 0.557 121.103 120.500 0.078 0.000 2.664 118 R HA 0.750 5.088 4.340 -0.003 0.000 0.286 118 R C -1.348 175.005 176.300 0.088 0.000 0.967 118 R CA -0.914 55.249 56.100 0.105 0.000 0.933 118 R CB 1.830 32.224 30.300 0.157 0.000 1.146 118 R HN 0.492 nan 8.270 nan 0.000 0.468 119 V N 3.232 123.191 119.914 0.074 0.000 2.656 119 V HA 0.505 4.623 4.120 -0.003 0.000 0.307 119 V C -0.429 175.618 176.094 -0.078 0.000 1.051 119 V CA -0.744 61.552 62.300 -0.006 0.000 0.893 119 V CB 2.016 33.818 31.823 -0.034 0.000 0.999 119 V HN 0.695 nan 8.190 nan 0.000 0.426 120 M N 6.413 125.898 119.600 -0.193 0.000 2.326 120 M HA 0.668 5.146 4.480 -0.003 0.000 0.292 120 M C -1.630 174.472 176.300 -0.330 0.000 1.081 120 M CA -0.558 54.501 55.300 -0.401 0.000 0.919 120 M CB 1.939 34.140 32.600 -0.665 0.000 1.634 120 M HN 0.784 nan 8.290 nan 0.000 0.451 121 I N 1.441 121.829 120.570 -0.303 0.000 2.693 121 I HA 0.776 4.944 4.170 -0.003 0.000 0.303 121 I C -0.935 175.115 176.117 -0.112 0.000 1.025 121 I CA -0.466 60.709 61.300 -0.208 0.000 1.086 121 I CB 2.245 40.151 38.000 -0.157 0.000 1.268 121 I HN 0.950 nan 8.210 nan 0.000 0.440 122 H N 1.841 120.846 119.070 -0.108 0.000 2.863 122 H HA 0.358 4.912 4.556 -0.003 0.000 0.274 122 H C -1.894 173.394 175.328 -0.067 0.000 1.457 122 H CA -1.155 54.838 56.048 -0.091 0.000 1.151 122 H CB 1.193 30.891 29.762 -0.107 0.000 1.844 122 H HN 0.813 nan 8.280 nan 0.000 0.562 123 Q N 0.960 120.811 119.800 0.084 0.000 2.180 123 Q HA 0.533 4.871 4.340 -0.003 0.000 0.241 123 Q C -2.576 173.412 176.000 -0.020 0.000 0.970 123 Q CA -2.048 53.771 55.803 0.026 0.000 0.919 123 Q CB 1.909 30.621 28.738 -0.042 0.000 1.222 123 Q HN 0.395 nan 8.270 nan 0.000 0.482 124 P HA 0.041 nan 4.420 nan 0.000 0.269 124 P C -0.834 176.417 177.300 -0.082 0.000 1.217 124 P CA 0.147 63.230 63.100 -0.029 0.000 0.783 124 P CB 0.672 32.343 31.700 -0.049 0.000 0.898 125 L N 0.785 121.978 121.223 -0.050 0.000 2.342 125 L HA 0.834 5.172 4.340 -0.003 0.000 0.271 125 L C 0.882 177.740 176.870 -0.020 0.000 1.008 125 L CA -0.337 54.468 54.840 -0.057 0.000 0.818 125 L CB 2.096 44.128 42.059 -0.045 0.000 1.296 125 L HN 0.623 nan 8.230 nan 0.000 0.427 126 G N 0.176 108.969 108.800 -0.012 0.000 2.554 126 G HA2 0.728 4.686 3.960 -0.003 0.000 0.306 126 G HA3 0.728 4.686 3.960 -0.003 0.000 0.306 126 G C -1.377 173.539 174.900 0.025 0.000 1.320 126 G CA -0.110 44.998 45.100 0.013 0.000 0.800 126 G HN 0.905 nan 8.290 nan 0.000 0.481 127 G N -1.892 106.941 108.800 0.055 0.000 2.429 127 G HA2 0.604 4.562 3.960 -0.003 0.000 0.300 127 G HA3 0.604 4.562 3.960 -0.003 0.000 0.300 127 G C -2.253 172.727 174.900 0.134 0.000 1.598 127 G CA -0.282 44.859 45.100 0.069 0.000 0.863 127 G HN 1.439 nan 8.290 nan 0.000 0.614 128 Y N 0.172 120.442 120.300 -0.051 0.000 2.655 128 Y HA 0.817 5.365 4.550 -0.003 0.000 0.336 128 Y C -0.942 174.909 175.900 -0.082 0.000 1.154 128 Y CA -0.827 57.212 58.100 -0.101 0.000 1.055 128 Y CB 2.486 40.854 38.460 -0.153 0.000 1.295 128 Y HN 0.717 nan 8.280 nan 0.000 0.465 129 Q N 2.032 121.303 119.800 -0.881 0.000 2.281 129 Q HA 0.597 4.935 4.340 -0.003 0.000 0.263 129 Q C -0.986 174.539 176.000 -0.792 0.000 0.989 129 Q CA -0.017 55.441 55.803 -0.575 0.000 0.852 129 Q CB 2.105 30.621 28.738 -0.369 0.000 1.337 129 Q HN 1.177 nan 8.270 nan 0.000 0.418 130 G N 1.952 110.568 108.800 -0.307 0.000 2.356 130 G HA2 -0.040 3.918 3.960 -0.003 0.000 0.266 130 G HA3 -0.040 3.918 3.960 -0.003 0.000 0.266 130 G C -1.526 173.395 174.900 0.034 0.000 1.312 130 G CA -0.956 44.062 45.100 -0.136 0.000 0.922 130 G HN 0.516 nan 8.290 nan 0.000 0.480 131 Q N 0.369 120.221 119.800 0.087 0.000 2.337 131 Q HA 0.456 4.794 4.340 -0.003 0.000 0.270 131 Q C 1.646 177.710 176.000 0.107 0.000 1.002 131 Q CA 0.224 56.076 55.803 0.082 0.000 0.888 131 Q CB 1.512 30.292 28.738 0.070 0.000 1.222 131 Q HN 1.051 nan 8.270 nan 0.000 0.400 132 A N 3.036 125.898 122.820 0.070 0.000 1.940 132 A HA -0.276 4.042 4.320 -0.003 0.000 0.221 132 A C 2.014 179.635 177.584 0.062 0.000 1.190 132 A CA 2.543 54.617 52.037 0.062 0.000 0.647 132 A CB -0.898 18.125 19.000 0.038 0.000 0.821 132 A HN 0.858 nan 8.150 nan 0.000 0.457 133 T N 0.034 114.622 114.554 0.056 0.000 2.720 133 T HA -0.131 4.217 4.350 -0.003 0.000 0.268 133 T C 1.411 176.145 174.700 0.057 0.000 1.037 133 T CA 1.558 63.685 62.100 0.045 0.000 1.144 133 T CB -0.398 68.493 68.868 0.038 0.000 0.864 133 T HN 0.548 nan 8.240 nan 0.000 0.444 134 D N 0.662 121.124 120.400 0.103 0.000 2.234 134 D HA 0.096 4.734 4.640 -0.003 0.000 0.205 134 D C 2.023 178.352 176.300 0.049 0.000 0.962 134 D CA 0.453 54.523 54.000 0.117 0.000 0.855 134 D CB -0.207 40.744 40.800 0.251 0.000 0.951 134 D HN 0.373 nan 8.370 nan 0.000 0.500 135 I N 1.067 121.713 120.570 0.126 0.000 2.394 135 I HA -0.182 3.986 4.170 -0.003 0.000 0.251 135 I C 2.457 178.597 176.117 0.039 0.000 1.136 135 I CA 0.832 62.202 61.300 0.116 0.000 1.425 135 I CB 0.015 38.100 38.000 0.142 0.000 1.079 135 I HN -0.067 nan 8.210 nan 0.000 0.425 136 E N 0.973 121.188 120.200 0.025 0.000 2.007 136 E HA -0.211 4.137 4.350 -0.003 0.000 0.194 136 E C 2.346 178.921 176.600 -0.040 0.000 0.999 136 E CA 1.387 57.785 56.400 -0.003 0.000 0.811 136 E CB -0.068 29.631 29.700 -0.002 0.000 0.762 136 E HN 0.291 nan 8.360 nan 0.000 0.450 137 I N 1.419 121.951 120.570 -0.063 0.000 2.091 137 I HA -0.330 3.838 4.170 -0.003 0.000 0.240 137 I C 2.385 178.341 176.117 -0.267 0.000 1.046 137 I CA 1.739 62.943 61.300 -0.160 0.000 1.306 137 I CB -1.729 36.155 38.000 -0.194 0.000 1.018 137 I HN 0.283 nan 8.210 nan 0.000 0.404 138 H N 0.260 119.180 119.070 -0.250 0.000 2.357 138 H HA -0.011 4.543 4.556 -0.003 0.000 0.301 138 H C 2.181 177.422 175.328 -0.145 0.000 1.082 138 H CA 1.530 57.423 56.048 -0.259 0.000 1.342 138 H CB 0.056 29.520 29.762 -0.496 0.000 1.389 138 H HN 0.360 nan 8.280 nan 0.000 0.511 139 A N 1.211 124.027 122.820 -0.007 0.000 2.014 139 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 139 A C 2.438 180.001 177.584 -0.035 0.000 1.163 139 A CA 1.002 53.035 52.037 -0.006 0.000 0.652 139 A CB -0.383 18.622 19.000 0.008 0.000 0.808 139 A HN 0.260 nan 8.150 nan 0.000 0.449 140 R N -0.497 119.969 120.500 -0.057 0.000 2.090 140 R HA -0.136 4.202 4.340 -0.003 0.000 0.228 140 R C 1.983 178.237 176.300 -0.077 0.000 1.110 140 R CA 1.617 57.680 56.100 -0.062 0.000 0.973 140 R CB -0.131 30.127 30.300 -0.070 0.000 0.869 140 R HN 0.433 nan 8.270 nan 0.000 0.440 141 E N 0.948 121.082 120.200 -0.110 0.000 2.106 141 E HA -0.130 4.218 4.350 -0.003 0.000 0.192 141 E C 1.722 178.276 176.600 -0.077 0.000 0.984 141 E CA 1.057 57.388 56.400 -0.115 0.000 0.806 141 E CB -0.202 29.388 29.700 -0.183 0.000 0.750 141 E HN 0.436 nan 8.360 nan 0.000 0.458 142 I N -0.236 120.300 120.570 -0.058 0.000 2.617 142 I HA -0.135 4.033 4.170 -0.003 0.000 0.256 142 I C 1.691 177.781 176.117 -0.045 0.000 1.167 142 I CA 0.425 61.699 61.300 -0.044 0.000 1.469 142 I CB 0.127 38.113 38.000 -0.023 0.000 1.098 142 I HN 0.160 nan 8.210 nan 0.000 0.436 143 L N 0.438 121.636 121.223 -0.042 0.000 2.056 143 L HA -0.214 4.124 4.340 -0.003 0.000 0.207 143 L C 2.460 179.305 176.870 -0.041 0.000 1.078 143 L CA 1.358 56.175 54.840 -0.037 0.000 0.749 143 L CB -0.517 41.523 42.059 -0.032 0.000 0.901 143 L HN 0.099 nan 8.230 nan 0.000 0.433 144 K N -0.493 119.879 120.400 -0.047 0.000 2.103 144 K HA -0.160 4.158 4.320 -0.003 0.000 0.207 144 K C 1.989 178.558 176.600 -0.053 0.000 1.048 144 K CA 1.107 57.365 56.287 -0.047 0.000 0.930 144 K CB -0.082 32.387 32.500 -0.053 0.000 0.716 144 K HN 0.098 nan 8.250 nan 0.000 0.444 145 V N 1.260 121.137 119.914 -0.062 0.000 2.453 145 V HA -0.201 3.917 4.120 -0.003 0.000 0.247 145 V C 2.253 178.295 176.094 -0.088 0.000 1.048 145 V CA 1.424 63.677 62.300 -0.079 0.000 1.049 145 V CB -0.228 31.547 31.823 -0.081 0.000 0.672 145 V HN 0.309 nan 8.190 nan 0.000 0.457 146 K N 0.261 120.619 120.400 -0.069 0.000 2.002 146 K HA -0.153 4.165 4.320 -0.003 0.000 0.209 146 K C 2.174 178.744 176.600 -0.051 0.000 1.048 146 K CA 1.791 58.040 56.287 -0.063 0.000 0.930 146 K CB -0.713 31.760 32.500 -0.045 0.000 0.714 146 K HN 0.458 nan 8.250 nan 0.000 0.438 147 G N 1.357 110.134 108.800 -0.038 0.000 2.476 147 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.218 147 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.218 147 G C 1.602 176.489 174.900 -0.021 0.000 1.164 147 G CA 1.236 46.322 45.100 -0.023 0.000 0.768 147 G HN 0.305 nan 8.290 nan 0.000 0.560 148 R N 0.083 120.562 120.500 -0.035 0.000 2.081 148 R HA 0.037 4.375 4.340 -0.003 0.000 0.235 148 R C 2.470 178.746 176.300 -0.041 0.000 1.131 148 R CA 1.416 57.497 56.100 -0.031 0.000 0.960 148 R CB -0.540 29.734 30.300 -0.042 0.000 0.856 148 R HN 0.295 nan 8.270 nan 0.000 0.436 149 M N 0.685 120.227 119.600 -0.096 0.000 2.175 149 M HA -0.058 4.420 4.480 -0.003 0.000 0.264 149 M C 1.437 177.732 176.300 -0.008 0.000 1.063 149 M CA 1.315 56.521 55.300 -0.157 0.000 1.119 149 M CB -1.020 31.399 32.600 -0.302 0.000 1.377 149 M HN 0.172 nan 8.290 nan 0.000 0.415 150 N N 0.735 119.438 118.700 0.004 0.000 2.188 150 N HA -0.132 4.606 4.740 -0.003 0.000 0.184 150 N C 1.586 177.141 175.510 0.075 0.000 1.018 150 N CA 1.109 54.188 53.050 0.050 0.000 0.858 150 N CB -0.194 38.310 38.487 0.029 0.000 0.989 150 N HN 0.531 nan 8.380 nan 0.000 0.426 151 E N 0.988 121.223 120.200 0.058 0.000 2.015 151 E HA -0.086 4.262 4.350 -0.003 0.000 0.191 151 E C 2.156 178.821 176.600 0.109 0.000 0.991 151 E CA 0.639 57.078 56.400 0.064 0.000 0.802 151 E CB -0.297 29.430 29.700 0.045 0.000 0.759 151 E HN 0.240 nan 8.360 nan 0.000 0.447 152 L N 0.557 121.866 121.223 0.145 0.000 2.043 152 L HA -0.217 4.121 4.340 -0.003 0.000 0.212 152 L C 2.711 179.765 176.870 0.307 0.000 1.075 152 L CA 0.883 55.866 54.840 0.239 0.000 0.752 152 L CB -0.320 41.880 42.059 0.236 0.000 0.891 152 L HN 0.260 nan 8.230 nan 0.000 0.432 153 M N -0.997 118.782 119.600 0.298 0.000 2.229 153 M HA -0.148 4.330 4.480 -0.003 0.000 0.264 153 M C 2.478 178.885 176.300 0.178 0.000 1.063 153 M CA 1.707 57.160 55.300 0.255 0.000 1.114 153 M CB -0.805 31.948 32.600 0.256 0.000 1.387 153 M HN 0.331 nan 8.290 nan 0.000 0.420 154 A N 0.174 123.072 122.820 0.131 0.000 1.877 154 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 154 A C 2.149 179.762 177.584 0.049 0.000 1.186 154 A CA 1.359 53.440 52.037 0.073 0.000 0.620 154 A CB -0.931 18.099 19.000 0.048 0.000 0.822 154 A HN 0.448 nan 8.150 nan 0.000 0.443 155 L N -1.052 120.202 121.223 0.053 0.000 2.012 155 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 155 L C 2.330 179.128 176.870 -0.120 0.000 1.073 155 L CA 2.527 57.345 54.840 -0.036 0.000 0.748 155 L CB -0.484 41.545 42.059 -0.050 0.000 0.891 155 L HN 0.544 nan 8.230 nan 0.000 0.431 156 H N -1.714 117.360 119.070 0.007 0.000 2.415 156 H HA -0.027 4.527 4.556 -0.003 0.000 0.297 156 H C 2.198 177.519 175.328 -0.012 0.000 1.048 156 H CA 1.676 57.714 56.048 -0.017 0.000 1.365 156 H CB -0.293 29.434 29.762 -0.058 0.000 1.421 156 H HN 0.499 nan 8.280 nan 0.000 0.533 157 T N -3.554 111.076 114.554 0.127 0.000 2.985 157 T HA 0.109 4.457 4.350 -0.003 0.000 0.266 157 T C 1.987 176.696 174.700 0.016 0.000 1.076 157 T CA 0.826 62.985 62.100 0.099 0.000 1.135 157 T CB -0.220 68.746 68.868 0.164 0.000 0.890 157 T HN 0.532 nan 8.240 nan 0.000 0.480 158 G N 0.871 109.668 108.800 -0.006 0.000 2.157 158 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.239 158 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.239 158 G C 0.006 174.867 174.900 -0.065 0.000 0.982 158 G CA 0.092 45.168 45.100 -0.041 0.000 0.650 158 G HN 0.666 nan 8.290 nan 0.000 0.527 159 Q N 0.383 120.135 119.800 -0.080 0.000 2.222 159 Q HA 0.590 4.928 4.340 -0.003 0.000 0.211 159 Q C 0.787 176.752 176.000 -0.058 0.000 1.013 159 Q CA 0.227 55.958 55.803 -0.120 0.000 0.993 159 Q CB 1.213 29.820 28.738 -0.219 0.000 1.151 159 Q HN 0.763 nan 8.270 nan 0.000 0.544 160 S N -0.293 115.372 115.700 -0.057 0.000 2.585 160 S HA 0.130 4.598 4.470 -0.003 0.000 0.277 160 S C 0.966 175.561 174.600 -0.007 0.000 1.241 160 S CA -0.684 57.499 58.200 -0.028 0.000 1.041 160 S CB 0.823 64.006 63.200 -0.028 0.000 0.987 160 S HN 0.584 nan 8.310 nan 0.000 0.512 161 L N 2.228 123.454 121.223 0.005 0.000 2.034 161 L HA -0.183 4.155 4.340 -0.003 0.000 0.217 161 L C 2.441 179.322 176.870 0.018 0.000 1.077 161 L CA 2.127 56.977 54.840 0.017 0.000 0.769 161 L CB -1.309 40.758 42.059 0.013 0.000 0.890 161 L HN 0.946 nan 8.230 nan 0.000 0.435 162 E N -1.362 118.843 120.200 0.009 0.000 2.058 162 E HA -0.324 4.024 4.350 -0.003 0.000 0.194 162 E C 2.139 178.750 176.600 0.017 0.000 0.997 162 E CA 1.347 57.753 56.400 0.011 0.000 0.801 162 E CB -0.279 29.423 29.700 0.004 0.000 0.746 162 E HN 0.516 nan 8.360 nan 0.000 0.450 163 Q N 0.683 120.487 119.800 0.007 0.000 2.170 163 Q HA -0.147 4.191 4.340 -0.003 0.000 0.203 163 Q C 1.974 178.008 176.000 0.057 0.000 0.976 163 Q CA 1.159 56.968 55.803 0.011 0.000 0.858 163 Q CB 0.019 28.732 28.738 -0.042 0.000 0.907 163 Q HN 0.230 nan 8.270 nan 0.000 0.433 164 I N 0.406 121.013 120.570 0.061 0.000 2.353 164 I HA -0.157 4.011 4.170 -0.003 0.000 0.248 164 I C 1.805 177.971 176.117 0.082 0.000 1.119 164 I CA 1.288 62.653 61.300 0.107 0.000 1.417 164 I CB -0.938 37.122 38.000 0.101 0.000 1.078 164 I HN 0.363 nan 8.210 nan 0.000 0.421 165 E N 0.279 120.510 120.200 0.052 0.000 2.106 165 E HA -0.167 4.181 4.350 -0.003 0.000 0.192 165 E C 2.328 178.951 176.600 0.038 0.000 0.984 165 E CA 0.798 57.219 56.400 0.036 0.000 0.806 165 E CB 0.013 29.726 29.700 0.022 0.000 0.750 165 E HN 0.419 nan 8.360 nan 0.000 0.458 166 R N 0.734 121.261 120.500 0.044 0.000 2.057 166 R HA -0.094 4.244 4.340 -0.003 0.000 0.229 166 R C 1.839 178.174 176.300 0.058 0.000 1.136 166 R CA 1.284 57.410 56.100 0.044 0.000 0.952 166 R CB -0.141 30.184 30.300 0.043 0.000 0.848 166 R HN 0.115 nan 8.270 nan 0.000 0.430 167 D N -0.111 120.343 120.400 0.090 0.000 2.221 167 D HA -0.119 4.519 4.640 -0.003 0.000 0.204 167 D C 1.658 177.995 176.300 0.062 0.000 0.982 167 D CA 1.747 55.808 54.000 0.103 0.000 0.857 167 D CB -0.125 40.797 40.800 0.203 0.000 0.934 167 D HN 0.394 nan 8.370 nan 0.000 0.475 168 T N -2.557 112.032 114.554 0.058 0.000 3.086 168 T HA 0.085 4.433 4.350 -0.003 0.000 0.250 168 T C 1.453 176.168 174.700 0.026 0.000 1.074 168 T CA -0.138 61.988 62.100 0.045 0.000 0.988 168 T CB 0.434 69.334 68.868 0.053 0.000 0.988 168 T HN -0.129 nan 8.240 nan 0.000 0.530 169 E N 1.628 121.839 120.200 0.018 0.000 2.160 169 E HA 0.023 4.371 4.350 -0.003 0.000 0.195 169 E C 0.789 177.381 176.600 -0.012 0.000 0.991 169 E CA 0.920 57.320 56.400 -0.001 0.000 0.810 169 E CB 0.157 29.860 29.700 0.005 0.000 0.742 169 E HN 0.621 nan 8.360 nan 0.000 0.466 170 R N 0.575 121.077 120.500 0.004 0.000 2.837 170 R HA 0.201 4.539 4.340 -0.003 0.000 0.271 170 R C -0.876 175.432 176.300 0.013 0.000 0.993 170 R CA -0.887 55.215 56.100 0.003 0.000 0.931 170 R CB 1.200 31.509 30.300 0.016 0.000 1.206 170 R HN -0.112 nan 8.270 nan 0.000 0.474 171 D N 1.913 122.320 120.400 0.013 0.000 2.586 171 D HA -0.055 4.583 4.640 -0.003 0.000 0.234 171 D C -0.046 176.214 176.300 -0.068 0.000 1.132 171 D CA 0.868 54.849 54.000 -0.031 0.000 0.860 171 D CB 0.520 41.306 40.800 -0.023 0.000 1.159 171 D HN 0.175 nan 8.370 nan 0.000 0.490 172 R N 2.638 123.032 120.500 -0.176 0.000 2.476 172 R HA 0.376 4.714 4.340 -0.003 0.000 0.305 172 R C -1.682 174.467 176.300 -0.252 0.000 0.965 172 R CA -0.566 55.467 56.100 -0.112 0.000 0.867 172 R CB 0.203 30.464 30.300 -0.065 0.000 1.176 172 R HN 0.099 nan 8.270 nan 0.000 0.447 173 F N 4.335 124.267 119.950 -0.029 0.000 2.379 173 F HA 0.512 5.037 4.527 -0.003 0.000 0.332 173 F C 0.002 175.768 175.800 -0.056 0.000 1.096 173 F CA -0.499 57.477 58.000 -0.039 0.000 1.105 173 F CB 1.229 40.219 39.000 -0.016 0.000 1.189 173 F HN 0.199 nan 8.300 nan 0.000 0.515 174 L N 2.453 123.737 121.223 0.102 0.000 2.409 174 L HA 0.402 4.740 4.340 -0.003 0.000 0.272 174 L C -0.169 176.742 176.870 0.068 0.000 0.980 174 L CA -0.799 54.061 54.840 0.032 0.000 0.826 174 L CB 2.171 44.179 42.059 -0.085 0.000 1.268 174 L HN 0.730 nan 8.230 nan 0.000 0.407 175 S N 1.471 117.210 115.700 0.065 0.000 2.617 175 S HA 0.388 4.856 4.470 -0.003 0.000 0.259 175 S C 1.298 175.927 174.600 0.049 0.000 1.301 175 S CA 0.006 58.242 58.200 0.059 0.000 0.984 175 S CB 1.470 64.699 63.200 0.048 0.000 0.954 175 S HN 0.711 nan 8.310 nan 0.000 0.572 176 A N 1.825 124.674 122.820 0.048 0.000 1.884 176 A HA -0.043 4.275 4.320 -0.003 0.000 0.219 176 A C 0.157 177.769 177.584 0.047 0.000 1.197 176 A CA 1.830 53.896 52.037 0.048 0.000 0.637 176 A CB -2.203 16.826 19.000 0.050 0.000 0.827 176 A HN 0.821 nan 8.150 nan 0.000 0.450 177 P HA -0.144 nan 4.420 nan 0.000 0.216 177 P C 0.968 178.301 177.300 0.056 0.000 1.153 177 P CA 1.463 64.592 63.100 0.048 0.000 0.844 177 P CB -0.239 31.488 31.700 0.045 0.000 0.787 178 E N 0.120 120.356 120.200 0.059 0.000 2.209 178 E HA -0.124 4.224 4.350 -0.003 0.000 0.196 178 E C 2.174 178.832 176.600 0.097 0.000 0.993 178 E CA 1.112 57.559 56.400 0.078 0.000 0.819 178 E CB -0.456 29.286 29.700 0.071 0.000 0.745 178 E HN 0.225 nan 8.360 nan 0.000 0.477 179 A N 0.693 123.550 122.820 0.062 0.000 1.968 179 A HA -0.098 4.220 4.320 -0.003 0.000 0.217 179 A C 2.424 180.057 177.584 0.082 0.000 1.169 179 A CA 0.836 52.906 52.037 0.054 0.000 0.638 179 A CB -0.294 18.718 19.000 0.019 0.000 0.812 179 A HN 0.110 nan 8.150 nan 0.000 0.446 180 V N 0.000 119.952 119.914 0.063 0.000 2.323 180 V HA -0.236 3.882 4.120 -0.003 0.000 0.244 180 V C 2.490 178.621 176.094 0.062 0.000 1.041 180 V CA 2.166 64.493 62.300 0.044 0.000 1.025 180 V CB -0.686 31.157 31.823 0.033 0.000 0.656 180 V HN 0.802 nan 8.190 nan 0.000 0.451 181 E N -0.606 119.642 120.200 0.080 0.000 2.153 181 E HA -0.281 4.067 4.350 -0.003 0.000 0.194 181 E C 2.099 178.757 176.600 0.096 0.000 0.988 181 E CA 1.514 57.959 56.400 0.076 0.000 0.811 181 E CB -0.239 29.509 29.700 0.079 0.000 0.746 181 E HN 0.711 nan 8.360 nan 0.000 0.466 182 Y N -0.581 119.723 120.300 0.007 0.000 2.457 182 Y HA 0.051 4.599 4.550 -0.003 0.000 0.292 182 Y C 1.476 177.377 175.900 0.002 0.000 1.125 182 Y CA 1.504 59.609 58.100 0.008 0.000 1.254 182 Y CB 0.508 38.975 38.460 0.013 0.000 1.012 182 Y HN 0.250 nan 8.280 nan 0.000 0.555 183 G N -0.338 108.556 108.800 0.156 0.000 2.176 183 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.232 183 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.232 183 G C 1.014 175.983 174.900 0.115 0.000 0.986 183 G CA 0.333 45.482 45.100 0.082 0.000 0.643 183 G HN 0.429 nan 8.290 nan 0.000 0.522 184 L N 0.223 121.554 121.223 0.181 0.000 2.042 184 L HA 0.191 4.529 4.340 -0.003 0.000 0.210 184 L C 1.742 178.623 176.870 0.019 0.000 1.076 184 L CA 2.315 57.214 54.840 0.097 0.000 0.749 184 L CB -0.060 42.022 42.059 0.038 0.000 0.893 184 L HN 0.711 nan 8.230 nan 0.000 0.432 185 V N -5.991 113.924 119.914 0.001 0.000 3.141 185 V HA 0.333 4.451 4.120 -0.003 0.000 0.312 185 V C 0.061 176.100 176.094 -0.091 0.000 1.157 185 V CA -0.840 61.423 62.300 -0.062 0.000 1.041 185 V CB 1.594 33.387 31.823 -0.051 0.000 1.071 185 V HN -0.012 nan 8.190 nan 0.000 0.441 186 D N 0.878 121.158 120.400 -0.200 0.000 2.271 186 D HA 0.169 4.807 4.640 -0.003 0.000 0.206 186 D C 0.877 177.091 176.300 -0.143 0.000 0.967 186 D CA 1.640 55.524 54.000 -0.193 0.000 0.867 186 D CB 0.868 41.496 40.800 -0.285 0.000 0.960 186 D HN 0.920 nan 8.370 nan 0.000 0.509 187 S N -0.825 114.792 115.700 -0.139 0.000 2.671 187 S HA 0.416 4.884 4.470 -0.003 0.000 0.270 187 S C -1.349 173.305 174.600 0.089 0.000 1.166 187 S CA -0.932 57.264 58.200 -0.006 0.000 0.868 187 S CB 1.095 64.314 63.200 0.031 0.000 1.190 187 S HN -0.023 nan 8.310 nan 0.000 0.494 188 I N 1.093 121.744 120.570 0.135 0.000 2.474 188 I HA 0.431 4.599 4.170 -0.003 0.000 0.294 188 I C -1.004 175.216 176.117 0.172 0.000 1.005 188 I CA -0.915 60.475 61.300 0.151 0.000 1.113 188 I CB 1.688 39.742 38.000 0.089 0.000 1.289 188 I HN 0.490 nan 8.210 nan 0.000 0.436 189 L N 5.799 127.108 121.223 0.144 0.000 2.257 189 L HA 0.331 4.669 4.340 -0.003 0.000 0.290 189 L C 0.684 177.546 176.870 -0.014 0.000 1.044 189 L CA 0.048 54.908 54.840 0.033 0.000 0.810 189 L CB 1.180 43.188 42.059 -0.084 0.000 1.193 189 L HN 0.731 nan 8.230 nan 0.000 0.425 190 T N -0.085 114.453 114.554 -0.026 0.000 3.071 190 T HA 0.134 4.482 4.350 -0.003 0.000 0.239 190 T C 0.069 174.544 174.700 -0.376 0.000 0.997 190 T CA 0.452 62.474 62.100 -0.130 0.000 1.134 190 T CB 0.160 69.021 68.868 -0.011 0.000 0.928 190 T HN 0.456 nan 8.240 nan 0.000 0.453 191 H N 0.200 119.274 119.070 0.008 0.000 2.768 191 H HA 0.660 5.214 4.556 -0.003 0.000 0.371 191 H C -0.438 174.882 175.328 -0.014 0.000 1.151 191 H CA -1.036 55.012 56.048 0.000 0.000 1.165 191 H CB 1.427 31.192 29.762 0.004 0.000 1.722 191 H HN -0.039 nan 8.280 nan 0.000 0.543 192 R N 2.290 122.845 120.500 0.092 0.000 2.590 192 R HA 0.286 4.624 4.340 -0.003 0.000 0.274 192 R C -0.635 175.689 176.300 0.040 0.000 1.061 192 R CA 0.289 56.407 56.100 0.029 0.000 1.081 192 R CB -0.013 30.296 30.300 0.014 0.000 0.984 192 R HN 0.763 nan 8.270 nan 0.000 0.448 193 N N 0.000 118.706 118.700 0.010 0.000 1.763 193 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 193 N CA 0.000 53.057 53.050 0.012 0.000 0.885 193 N CB 0.000 38.503 38.487 0.026 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667