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_X 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 0.000 176.352 176.300 0.087 0.000 0.893 15 R CA 0.000 56.166 56.100 0.109 0.000 0.921 15 R CB 0.000 30.382 30.300 0.137 0.000 0.687 16 S N 0.250 116.003 115.700 0.087 0.000 3.559 16 S HA -0.225 4.245 4.470 -0.001 0.000 0.369 16 S C 0.781 175.411 174.600 0.050 0.000 0.987 16 S CA 0.876 59.107 58.200 0.051 0.000 1.187 16 S CB -1.192 62.008 63.200 -0.000 0.000 0.914 16 S HN 0.425 nan 8.310 nan 0.000 0.480 17 F N 1.709 121.646 119.950 -0.021 0.000 2.053 17 F HA 0.205 4.732 4.527 -0.001 0.000 0.288 17 F C 1.441 177.217 175.800 -0.040 0.000 1.333 17 F CA 1.428 59.414 58.000 -0.024 0.000 1.130 17 F CB -0.329 38.665 39.000 -0.010 0.000 0.956 17 F HN 0.467 nan 8.300 nan 0.000 0.503 18 D N 0.566 121.164 120.400 0.330 0.000 2.450 18 D HA -0.021 4.619 4.640 -0.001 0.000 0.247 18 D C 1.070 177.391 176.300 0.035 0.000 1.162 18 D CA 0.205 54.288 54.000 0.139 0.000 0.879 18 D CB 0.566 41.455 40.800 0.147 0.000 1.163 18 D HN 0.333 nan 8.370 nan 0.000 0.472 19 I N 4.565 125.059 120.570 -0.127 0.000 2.361 19 I HA -0.241 3.928 4.170 -0.001 0.000 0.251 19 I C 0.866 176.890 176.117 -0.154 0.000 1.133 19 I CA 1.526 62.701 61.300 -0.208 0.000 1.413 19 I CB -0.227 37.533 38.000 -0.401 0.000 1.073 19 I HN 0.582 nan 8.210 nan 0.000 0.424 20 Y N 0.042 120.357 120.300 0.026 0.000 2.373 20 Y HA -0.070 4.479 4.550 -0.001 0.000 0.293 20 Y C 2.736 178.702 175.900 0.110 0.000 1.129 20 Y CA 1.075 59.220 58.100 0.075 0.000 1.226 20 Y CB -1.088 37.398 38.460 0.043 0.000 1.000 20 Y HN 0.129 nan 8.280 nan 0.000 0.549 21 S N -0.171 115.651 115.700 0.203 0.000 2.355 21 S HA -0.195 4.274 4.470 -0.001 0.000 0.222 21 S C 2.087 176.773 174.600 0.144 0.000 1.031 21 S CA 1.349 59.636 58.200 0.144 0.000 0.993 21 S CB -0.250 63.008 63.200 0.097 0.000 0.859 21 S HN 0.255 nan 8.310 nan 0.000 0.453 22 R N 1.442 122.015 120.500 0.121 0.000 2.091 22 R HA 0.068 4.407 4.340 -0.001 0.000 0.238 22 R C 2.014 178.392 176.300 0.130 0.000 1.136 22 R CA 1.290 57.453 56.100 0.105 0.000 0.959 22 R CB -0.761 29.579 30.300 0.067 0.000 0.856 22 R HN 0.391 nan 8.270 nan 0.000 0.437 23 L N -0.132 121.197 121.223 0.177 0.000 2.217 23 L HA -0.098 4.242 4.340 -0.001 0.000 0.211 23 L C 2.077 179.076 176.870 0.216 0.000 1.107 23 L CA 0.462 55.434 54.840 0.220 0.000 0.783 23 L CB -0.401 41.887 42.059 0.382 0.000 0.919 23 L HN 0.243 nan 8.230 nan 0.000 0.442 24 L N 0.209 121.569 121.223 0.228 0.000 2.083 24 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 24 L C 2.341 179.336 176.870 0.208 0.000 1.083 24 L CA 1.744 56.714 54.840 0.217 0.000 0.752 24 L CB -0.396 41.780 42.059 0.195 0.000 0.899 24 L HN 0.071 nan 8.230 nan 0.000 0.433 25 K N -0.512 119.997 120.400 0.181 0.000 2.442 25 K HA -0.071 4.248 4.320 -0.001 0.000 0.198 25 K C 0.828 177.504 176.600 0.126 0.000 1.042 25 K CA 0.665 57.048 56.287 0.161 0.000 0.958 25 K CB 0.004 32.581 32.500 0.128 0.000 0.766 25 K HN 0.285 nan 8.250 nan 0.000 0.474 26 E N 0.670 120.945 120.200 0.126 0.000 2.437 26 E HA 0.079 4.429 4.350 -0.001 0.000 0.195 26 E C -0.302 176.372 176.600 0.124 0.000 1.029 26 E CA -0.104 56.355 56.400 0.099 0.000 0.948 26 E CB 0.251 29.997 29.700 0.076 0.000 1.082 26 E HN 0.156 nan 8.360 nan 0.000 0.456 27 R N -0.852 119.738 120.500 0.150 0.000 3.932 27 R HA -0.166 4.174 4.340 -0.001 0.000 0.318 27 R C -0.029 176.392 176.300 0.202 0.000 1.219 27 R CA 0.542 56.745 56.100 0.170 0.000 0.889 27 R CB -2.036 28.361 30.300 0.163 0.000 1.309 27 R HN -0.040 nan 8.270 nan 0.000 0.537 28 V N 1.766 121.784 119.914 0.174 0.000 2.439 28 V HA 0.441 4.560 4.120 -0.001 0.000 0.282 28 V C 0.569 176.715 176.094 0.087 0.000 1.039 28 V CA -0.198 62.183 62.300 0.135 0.000 0.913 28 V CB 1.664 33.530 31.823 0.072 0.000 0.983 28 V HN 0.114 nan 8.190 nan 0.000 0.460 29 I N 4.725 125.302 120.570 0.011 0.000 2.545 29 I HA 0.490 4.659 4.170 -0.001 0.000 0.292 29 I C -1.160 174.917 176.117 -0.068 0.000 1.040 29 I CA -0.387 60.935 61.300 0.036 0.000 1.068 29 I CB 2.113 40.158 38.000 0.075 0.000 1.251 29 I HN 0.402 nan 8.210 nan 0.000 0.424 30 F N 6.140 126.155 119.950 0.109 0.000 2.444 30 F HA 0.411 4.938 4.527 -0.001 0.000 0.342 30 F C -0.272 175.538 175.800 0.017 0.000 1.121 30 F CA -0.749 57.300 58.000 0.081 0.000 0.997 30 F CB 1.642 40.627 39.000 -0.025 0.000 1.130 30 F HN 0.158 nan 8.300 nan 0.000 0.454 31 L N 4.499 125.866 121.223 0.241 0.000 2.337 31 L HA 0.516 4.856 4.340 -0.001 0.000 0.269 31 L C -0.823 176.139 176.870 0.153 0.000 1.018 31 L CA 0.102 55.030 54.840 0.146 0.000 0.876 31 L CB 0.139 42.269 42.059 0.118 0.000 1.236 31 L HN 0.564 nan 8.230 nan 0.000 0.436 32 T N 3.108 117.725 114.554 0.105 0.000 2.855 32 T HA 0.778 5.128 4.350 -0.001 0.000 0.281 32 T C 0.240 174.973 174.700 0.055 0.000 1.007 32 T CA 0.277 62.425 62.100 0.080 0.000 1.009 32 T CB 1.680 70.566 68.868 0.029 0.000 0.983 32 T HN 1.042 nan 8.240 nan 0.000 0.455 33 G N 2.141 110.976 108.800 0.058 0.000 2.752 33 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.234 33 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.234 33 G C -0.288 174.643 174.900 0.052 0.000 1.367 33 G CA -0.643 44.487 45.100 0.050 0.000 0.879 33 G HN 0.885 nan 8.290 nan 0.000 0.563 34 Q N -0.928 118.901 119.800 0.047 0.000 2.283 34 Q HA 0.314 4.654 4.340 -0.001 0.000 0.301 34 Q C 0.690 176.721 176.000 0.051 0.000 1.063 34 Q CA -0.000 55.832 55.803 0.049 0.000 0.952 34 Q CB 0.379 29.144 28.738 0.044 0.000 1.166 34 Q HN 0.631 nan 8.270 nan 0.000 0.381 35 V N 4.453 124.399 119.914 0.053 0.000 2.530 35 V HA 0.223 4.343 4.120 -0.001 0.000 0.282 35 V C -0.229 175.894 176.094 0.048 0.000 1.048 35 V CA 0.050 62.382 62.300 0.054 0.000 0.997 35 V CB 0.919 32.776 31.823 0.057 0.000 0.987 35 V HN 0.910 nan 8.190 nan 0.000 0.477 36 E N 1.678 121.907 120.200 0.049 0.000 2.423 36 E HA 0.359 4.708 4.350 -0.001 0.000 0.280 36 E C -0.159 176.458 176.600 0.028 0.000 1.030 36 E CA -0.755 55.673 56.400 0.047 0.000 0.812 36 E CB 0.567 30.309 29.700 0.069 0.000 1.313 36 E HN 0.186 nan 8.360 nan 0.000 0.456 37 D N 0.043 120.434 120.400 -0.016 0.000 2.170 37 D HA -0.217 4.422 4.640 -0.001 0.000 0.193 37 D C 1.145 177.329 176.300 -0.194 0.000 1.004 37 D CA 2.197 56.118 54.000 -0.133 0.000 0.860 37 D CB -0.195 40.458 40.800 -0.247 0.000 0.931 37 D HN 0.606 nan 8.370 nan 0.000 0.448 38 H N -0.827 118.252 119.070 0.016 0.000 2.343 38 H HA -0.006 4.550 4.556 -0.001 0.000 0.303 38 H C 2.112 177.448 175.328 0.013 0.000 1.068 38 H CA 1.531 57.587 56.048 0.013 0.000 1.359 38 H CB -0.180 29.588 29.762 0.010 0.000 1.402 38 H HN 0.200 nan 8.280 nan 0.000 0.515 39 M N 0.190 119.863 119.600 0.122 0.000 2.117 39 M HA 0.011 4.491 4.480 -0.001 0.000 0.262 39 M C 2.437 178.768 176.300 0.051 0.000 1.065 39 M CA 2.014 57.357 55.300 0.071 0.000 1.114 39 M CB -0.614 32.020 32.600 0.056 0.000 1.361 39 M HN 0.133 nan 8.290 nan 0.000 0.408 40 A N 0.900 123.745 122.820 0.042 0.000 1.865 40 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 40 A C 2.214 179.811 177.584 0.021 0.000 1.191 40 A CA 2.387 54.443 52.037 0.032 0.000 0.623 40 A CB -1.439 17.575 19.000 0.022 0.000 0.826 40 A HN 0.706 nan 8.150 nan 0.000 0.444 41 N N -0.503 118.195 118.700 -0.004 0.000 2.205 41 N HA -0.154 4.586 4.740 -0.001 0.000 0.186 41 N C 1.447 176.971 175.510 0.024 0.000 1.015 41 N CA 1.607 54.653 53.050 -0.006 0.000 0.862 41 N CB -0.377 38.086 38.487 -0.040 0.000 0.986 41 N HN 0.343 nan 8.380 nan 0.000 0.429 42 L N 0.238 121.483 121.223 0.037 0.000 2.109 42 L HA 0.106 4.446 4.340 -0.001 0.000 0.207 42 L C 1.985 178.877 176.870 0.036 0.000 1.086 42 L CA 1.153 56.013 54.840 0.034 0.000 0.760 42 L CB -0.279 41.800 42.059 0.032 0.000 0.910 42 L HN 0.273 nan 8.230 nan 0.000 0.437 43 I N -2.011 118.585 120.570 0.042 0.000 2.353 43 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 43 I C 2.327 178.478 176.117 0.057 0.000 1.119 43 I CA 0.795 62.127 61.300 0.053 0.000 1.417 43 I CB -0.317 37.717 38.000 0.056 0.000 1.078 43 I HN 0.063 nan 8.210 nan 0.000 0.421 44 V N 1.250 121.194 119.914 0.049 0.000 2.307 44 V HA -0.262 3.858 4.120 -0.001 0.000 0.245 44 V C 2.752 178.885 176.094 0.065 0.000 1.045 44 V CA 2.002 64.333 62.300 0.052 0.000 1.024 44 V CB -0.713 31.131 31.823 0.036 0.000 0.651 44 V HN 0.469 nan 8.190 nan 0.000 0.449 45 A N -1.209 121.645 122.820 0.057 0.000 1.933 45 A HA -0.291 4.028 4.320 -0.001 0.000 0.218 45 A C 2.126 179.772 177.584 0.103 0.000 1.175 45 A CA 1.939 54.018 52.037 0.070 0.000 0.628 45 A CB -0.462 18.561 19.000 0.039 0.000 0.814 45 A HN 0.630 nan 8.150 nan 0.000 0.444 46 Q N -0.918 118.934 119.800 0.087 0.000 2.061 46 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 46 Q C 2.249 178.364 176.000 0.191 0.000 0.984 46 Q CA 1.943 57.821 55.803 0.125 0.000 0.846 46 Q CB -0.303 28.496 28.738 0.101 0.000 0.902 46 Q HN 0.732 nan 8.270 nan 0.000 0.421 47 M N 0.170 119.848 119.600 0.131 0.000 2.080 47 M HA -0.227 4.253 4.480 -0.001 0.000 0.260 47 M C 2.209 178.583 176.300 0.124 0.000 1.068 47 M CA 1.508 56.875 55.300 0.111 0.000 1.109 47 M CB -0.459 32.186 32.600 0.074 0.000 1.342 47 M HN 0.243 nan 8.290 nan 0.000 0.405 48 L N -0.821 120.486 121.223 0.140 0.000 1.970 48 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 48 L C 2.575 179.536 176.870 0.151 0.000 1.071 48 L CA 1.606 56.531 54.840 0.140 0.000 0.751 48 L CB -0.899 41.244 42.059 0.141 0.000 0.889 48 L HN 0.225 nan 8.230 nan 0.000 0.432 49 F N 0.755 120.731 119.950 0.043 0.000 2.087 49 F HA -0.298 4.229 4.527 -0.001 0.000 0.299 49 F C 2.278 178.099 175.800 0.036 0.000 1.100 49 F CA 1.688 59.712 58.000 0.039 0.000 1.226 49 F CB -0.259 38.766 39.000 0.041 0.000 0.983 49 F HN -0.099 nan 8.300 nan 0.000 0.479 50 L N 0.122 121.410 121.223 0.109 0.000 1.994 50 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 50 L C 2.593 179.412 176.870 -0.086 0.000 1.071 50 L CA 2.058 56.887 54.840 -0.019 0.000 0.745 50 L CB -1.032 41.088 42.059 0.101 0.000 0.892 50 L HN 0.281 nan 8.230 nan 0.000 0.431 51 E N 0.459 120.641 120.200 -0.030 0.000 2.130 51 E HA -0.282 4.068 4.350 -0.001 0.000 0.196 51 E C 2.124 178.676 176.600 -0.079 0.000 0.998 51 E CA 1.419 57.791 56.400 -0.046 0.000 0.806 51 E CB 0.035 29.723 29.700 -0.019 0.000 0.738 51 E HN 0.476 nan 8.360 nan 0.000 0.459 52 A N 1.246 124.006 122.820 -0.100 0.000 1.898 52 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 52 A C 2.032 179.504 177.584 -0.186 0.000 1.181 52 A CA 1.371 53.334 52.037 -0.123 0.000 0.620 52 A CB -0.432 18.500 19.000 -0.113 0.000 0.819 52 A HN 0.233 nan 8.150 nan 0.000 0.442 53 E N -0.067 119.949 120.200 -0.308 0.000 2.049 53 E HA -0.164 4.186 4.350 -0.001 0.000 0.198 53 E C 0.286 176.798 176.600 -0.147 0.000 1.007 53 E CA 1.210 57.439 56.400 -0.285 0.000 0.809 53 E CB -0.139 29.359 29.700 -0.337 0.000 0.749 53 E HN 0.583 nan 8.360 nan 0.000 0.450 54 N N -0.964 117.667 118.700 -0.115 0.000 2.664 54 N HA 0.064 4.804 4.740 -0.001 0.000 0.268 54 N C -2.516 172.956 175.510 -0.064 0.000 1.222 54 N CA -1.282 51.725 53.050 -0.072 0.000 0.805 54 N CB 1.484 39.941 38.487 -0.050 0.000 1.399 54 N HN -0.234 nan 8.380 nan 0.000 0.547 55 P HA -0.018 nan 4.420 nan 0.000 0.231 55 P C 0.388 177.649 177.300 -0.064 0.000 1.158 55 P CA 0.959 64.019 63.100 -0.067 0.000 0.763 55 P CB 0.769 32.427 31.700 -0.070 0.000 0.805 56 E N -0.372 119.797 120.200 -0.052 0.000 2.251 56 E HA 0.095 4.445 4.350 -0.001 0.000 0.194 56 E C 0.665 177.241 176.600 -0.039 0.000 0.964 56 E CA 0.369 56.741 56.400 -0.046 0.000 0.868 56 E CB -0.037 29.641 29.700 -0.036 0.000 0.828 56 E HN 0.203 nan 8.360 nan 0.000 0.481 57 K N 1.575 121.957 120.400 -0.030 0.000 2.295 57 K HA 0.060 4.379 4.320 -0.001 0.000 0.270 57 K C -0.425 176.157 176.600 -0.031 0.000 1.011 57 K CA -0.354 55.924 56.287 -0.015 0.000 0.953 57 K CB 0.482 32.986 32.500 0.007 0.000 0.956 57 K HN 0.013 nan 8.250 nan 0.000 0.477 58 D N 1.287 121.665 120.400 -0.036 0.000 2.362 58 D HA 0.143 4.783 4.640 -0.001 0.000 0.238 58 D C -0.073 176.150 176.300 -0.129 0.000 1.212 58 D CA 0.394 54.319 54.000 -0.126 0.000 0.902 58 D CB 0.506 41.189 40.800 -0.194 0.000 1.180 58 D HN 0.246 nan 8.370 nan 0.000 0.445 59 I N 0.913 121.332 120.570 -0.253 0.000 2.582 59 I HA 0.225 4.394 4.170 -0.001 0.000 0.292 59 I C -1.082 174.833 176.117 -0.337 0.000 1.066 59 I CA -0.872 60.341 61.300 -0.144 0.000 1.053 59 I CB 1.489 39.452 38.000 -0.061 0.000 1.241 59 I HN 0.194 nan 8.210 nan 0.000 0.421 60 Y N 5.752 126.030 120.300 -0.037 0.000 2.331 60 Y HA 0.501 5.051 4.550 -0.001 0.000 0.338 60 Y C -0.420 175.404 175.900 -0.126 0.000 0.992 60 Y CA -0.750 57.292 58.100 -0.097 0.000 1.121 60 Y CB 1.593 39.983 38.460 -0.116 0.000 1.184 60 Y HN 0.294 nan 8.280 nan 0.000 0.469 61 L N 5.075 126.259 121.223 -0.065 0.000 2.318 61 L HA 0.459 4.799 4.340 -0.001 0.000 0.277 61 L C -1.542 175.251 176.870 -0.129 0.000 1.008 61 L CA -0.918 53.884 54.840 -0.064 0.000 0.846 61 L CB -0.117 41.918 42.059 -0.040 0.000 1.220 61 L HN 0.475 nan 8.230 nan 0.000 0.423 62 Y N 5.105 125.343 120.300 -0.103 0.000 2.319 62 Y HA 0.477 5.027 4.550 -0.001 0.000 0.328 62 Y C 0.215 176.147 175.900 0.054 0.000 1.133 62 Y CA 0.377 58.451 58.100 -0.044 0.000 1.265 62 Y CB 0.970 39.341 38.460 -0.148 0.000 1.218 62 Y HN 0.422 nan 8.280 nan 0.000 0.508 63 I N 3.539 124.230 120.570 0.201 0.000 2.466 63 I HA 0.271 4.440 4.170 -0.001 0.000 0.289 63 I C -0.795 175.427 176.117 0.175 0.000 1.026 63 I CA -0.696 60.701 61.300 0.162 0.000 1.078 63 I CB 1.762 39.818 38.000 0.092 0.000 1.249 63 I HN 0.560 nan 8.210 nan 0.000 0.429 64 N N 3.974 122.770 118.700 0.159 0.000 2.839 64 N HA 0.225 4.965 4.740 -0.001 0.000 0.230 64 N C -1.731 173.843 175.510 0.106 0.000 1.388 64 N CA -0.150 52.980 53.050 0.134 0.000 0.747 64 N CB 1.202 39.779 38.487 0.151 0.000 1.411 64 N HN 0.553 nan 8.380 nan 0.000 0.556 65 S N 1.643 117.397 115.700 0.091 0.000 2.569 65 S HA 0.712 5.182 4.470 -0.001 0.000 0.280 65 S C -2.410 172.229 174.600 0.066 0.000 1.111 65 S CA -1.350 56.896 58.200 0.076 0.000 0.887 65 S CB 1.812 65.058 63.200 0.078 0.000 1.095 65 S HN 0.292 nan 8.310 nan 0.000 0.476 66 P HA 0.337 nan 4.420 nan 0.000 0.267 66 P C 0.715 178.043 177.300 0.046 0.000 1.289 66 P CA 0.521 63.654 63.100 0.054 0.000 0.866 66 P CB 0.188 31.923 31.700 0.058 0.000 1.309 67 G N -1.187 107.645 108.800 0.053 0.000 2.352 67 G HA2 0.334 4.294 3.960 -0.001 0.000 0.324 67 G HA3 0.334 4.294 3.960 -0.001 0.000 0.324 67 G C -0.393 174.541 174.900 0.058 0.000 1.249 67 G CA -0.273 44.861 45.100 0.056 0.000 1.053 67 G HN 0.541 nan 8.290 nan 0.000 0.492 68 G N -2.655 106.179 108.800 0.056 0.000 2.398 68 G HA2 0.533 4.493 3.960 -0.001 0.000 0.251 68 G HA3 0.533 4.493 3.960 -0.001 0.000 0.251 68 G C -0.630 174.288 174.900 0.031 0.000 1.277 68 G CA 0.598 45.726 45.100 0.045 0.000 0.927 68 G HN 1.842 nan 8.290 nan 0.000 0.477 69 V N 2.003 121.932 119.914 0.025 0.000 2.585 69 V HA 0.182 4.302 4.120 -0.001 0.000 0.296 69 V C 1.858 177.950 176.094 -0.003 0.000 1.035 69 V CA 0.182 62.488 62.300 0.011 0.000 1.084 69 V CB 0.891 32.722 31.823 0.013 0.000 0.953 69 V HN 0.600 nan 8.190 nan 0.000 0.483 70 I N 3.374 123.927 120.570 -0.029 0.000 2.202 70 I HA -0.203 3.967 4.170 -0.001 0.000 0.242 70 I C 2.706 178.796 176.117 -0.046 0.000 1.091 70 I CA 1.959 63.220 61.300 -0.066 0.000 1.368 70 I CB -0.361 37.575 38.000 -0.107 0.000 1.058 70 I HN 0.947 nan 8.210 nan 0.000 0.410 71 T N 0.461 114.996 114.554 -0.031 0.000 2.699 71 T HA -0.222 4.128 4.350 -0.001 0.000 0.268 71 T C 1.926 176.625 174.700 -0.002 0.000 1.036 71 T CA 1.775 63.864 62.100 -0.018 0.000 1.147 71 T CB -0.194 68.665 68.868 -0.015 0.000 0.862 71 T HN 0.384 nan 8.240 nan 0.000 0.446 72 A N 0.775 123.595 122.820 0.001 0.000 1.930 72 A HA 0.287 4.606 4.320 -0.001 0.000 0.217 72 A C 2.751 180.359 177.584 0.040 0.000 1.175 72 A CA 1.683 53.726 52.037 0.010 0.000 0.627 72 A CB -1.505 17.498 19.000 0.006 0.000 0.815 72 A HN 0.655 nan 8.150 nan 0.000 0.443 73 G N -0.808 108.020 108.800 0.047 0.000 2.422 73 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.218 73 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.218 73 G C 1.403 176.394 174.900 0.151 0.000 1.146 73 G CA 1.213 46.371 45.100 0.096 0.000 0.769 73 G HN 0.342 nan 8.290 nan 0.000 0.547 74 M N 1.280 120.943 119.600 0.106 0.000 2.460 74 M HA 0.053 4.533 4.480 -0.001 0.000 0.263 74 M C 2.607 179.008 176.300 0.168 0.000 1.071 74 M CA 0.841 56.244 55.300 0.172 0.000 1.096 74 M CB -0.871 31.775 32.600 0.076 0.000 1.408 74 M HN 0.338 nan 8.290 nan 0.000 0.463 75 S N 0.838 116.596 115.700 0.096 0.000 2.368 75 S HA -0.075 4.395 4.470 -0.001 0.000 0.225 75 S C 1.894 176.545 174.600 0.084 0.000 1.030 75 S CA 0.941 59.179 58.200 0.064 0.000 0.999 75 S CB -0.025 63.191 63.200 0.027 0.000 0.844 75 S HN 0.439 nan 8.310 nan 0.000 0.459 76 I N -0.066 120.570 120.570 0.109 0.000 2.133 76 I HA -0.118 4.051 4.170 -0.001 0.000 0.238 76 I C 2.254 178.444 176.117 0.122 0.000 1.074 76 I CA 1.671 63.033 61.300 0.104 0.000 1.342 76 I CB -0.705 37.361 38.000 0.109 0.000 1.053 76 I HN 0.359 nan 8.210 nan 0.000 0.404 77 Y N 2.129 122.482 120.300 0.088 0.000 2.096 77 Y HA -0.389 4.160 4.550 -0.001 0.000 0.278 77 Y C 2.036 177.983 175.900 0.077 0.000 1.192 77 Y CA 2.215 60.368 58.100 0.087 0.000 1.143 77 Y CB -0.438 38.157 38.460 0.225 0.000 0.963 77 Y HN 0.225 nan 8.280 nan 0.000 0.505 78 D N -1.466 118.990 120.400 0.092 0.000 2.312 78 D HA -0.084 4.555 4.640 -0.001 0.000 0.211 78 D C 2.033 178.336 176.300 0.006 0.000 0.964 78 D CA 1.513 55.522 54.000 0.015 0.000 0.877 78 D CB -0.085 40.780 40.800 0.108 0.000 0.924 78 D HN 0.405 nan 8.370 nan 0.000 0.515 79 T N -0.205 114.360 114.554 0.017 0.000 2.894 79 T HA -0.007 4.343 4.350 -0.001 0.000 0.258 79 T C 2.028 176.758 174.700 0.051 0.000 1.043 79 T CA 0.496 62.640 62.100 0.073 0.000 1.141 79 T CB -0.026 68.877 68.868 0.059 0.000 0.873 79 T HN 0.085 nan 8.240 nan 0.000 0.449 80 M N 1.136 120.706 119.600 -0.051 0.000 2.082 80 M HA -0.164 4.316 4.480 -0.001 0.000 0.258 80 M C 2.569 178.792 176.300 -0.129 0.000 1.071 80 M CA 1.548 56.784 55.300 -0.106 0.000 1.103 80 M CB -0.328 32.163 32.600 -0.182 0.000 1.307 80 M HN 0.065 nan 8.290 nan 0.000 0.409 81 Q N -0.831 118.840 119.800 -0.216 0.000 2.224 81 Q HA -0.115 4.225 4.340 -0.001 0.000 0.203 81 Q C 1.882 177.863 176.000 -0.032 0.000 0.970 81 Q CA 1.381 57.085 55.803 -0.164 0.000 0.865 81 Q CB -0.691 27.898 28.738 -0.249 0.000 0.922 81 Q HN 0.518 nan 8.270 nan 0.000 0.445 82 F N 2.078 121.962 119.950 -0.111 0.000 2.128 82 F HA -0.016 4.511 4.527 -0.001 0.000 0.295 82 F C 1.191 176.960 175.800 -0.052 0.000 1.100 82 F CA 0.038 58.000 58.000 -0.063 0.000 1.260 82 F CB -0.124 38.850 39.000 -0.042 0.000 1.009 82 F HN -0.002 nan 8.300 nan 0.000 0.476 83 I N -0.486 120.016 120.570 -0.112 0.000 2.892 83 I HA 0.012 4.182 4.170 -0.001 0.000 0.287 83 I C 1.423 177.401 176.117 -0.233 0.000 1.205 83 I CA -0.421 60.754 61.300 -0.210 0.000 1.409 83 I CB 0.489 38.467 38.000 -0.037 0.000 1.367 83 I HN 0.054 nan 8.210 nan 0.000 0.597 84 K N 2.825 123.090 120.400 -0.225 0.000 2.001 84 K HA 0.043 4.363 4.320 -0.001 0.000 0.208 84 K C -1.395 175.131 176.600 -0.123 0.000 1.048 84 K CA 0.840 57.023 56.287 -0.173 0.000 0.932 84 K CB -1.541 30.871 32.500 -0.147 0.000 0.715 84 K HN 0.555 nan 8.250 nan 0.000 0.437 85 P HA -0.045 nan 4.420 nan 0.000 0.262 85 P C -0.696 176.544 177.300 -0.100 0.000 1.182 85 P CA 0.329 63.375 63.100 -0.089 0.000 0.761 85 P CB 0.292 31.949 31.700 -0.073 0.000 0.795 86 D N 1.371 121.709 120.400 -0.104 0.000 2.378 86 D HA 0.118 4.757 4.640 -0.001 0.000 0.238 86 D C -0.225 175.986 176.300 -0.148 0.000 1.180 86 D CA 0.489 54.420 54.000 -0.115 0.000 0.895 86 D CB 0.387 41.122 40.800 -0.109 0.000 1.192 86 D HN -0.046 nan 8.370 nan 0.000 0.438 87 V N 1.829 121.652 119.914 -0.151 0.000 2.357 87 V HA 0.183 4.303 4.120 -0.001 0.000 0.281 87 V C -0.047 175.934 176.094 -0.188 0.000 1.015 87 V CA -0.650 61.547 62.300 -0.172 0.000 0.827 87 V CB 1.426 33.174 31.823 -0.126 0.000 1.018 87 V HN 0.478 nan 8.190 nan 0.000 0.432 88 S N 4.224 119.751 115.700 -0.287 0.000 2.489 88 S HA 0.513 4.982 4.470 -0.001 0.000 0.277 88 S C 0.324 174.848 174.600 -0.126 0.000 1.230 88 S CA -0.305 57.768 58.200 -0.211 0.000 1.053 88 S CB 0.564 63.561 63.200 -0.337 0.000 0.955 88 S HN 0.916 nan 8.310 nan 0.000 0.488 89 T N 3.135 117.660 114.554 -0.049 0.000 2.794 89 T HA 0.720 5.070 4.350 -0.001 0.000 0.280 89 T C -0.541 174.178 174.700 0.031 0.000 0.987 89 T CA -0.735 61.337 62.100 -0.046 0.000 0.993 89 T CB 0.676 69.510 68.868 -0.057 0.000 0.939 89 T HN 0.382 nan 8.240 nan 0.000 0.449 90 I N 2.338 122.857 120.570 -0.086 0.000 2.498 90 I HA 0.454 4.623 4.170 -0.001 0.000 0.290 90 I C -0.133 175.982 176.117 -0.003 0.000 1.032 90 I CA -0.695 60.565 61.300 -0.066 0.000 1.073 90 I CB 1.945 39.712 38.000 -0.388 0.000 1.251 90 I HN 0.936 nan 8.210 nan 0.000 0.426 91 C N 8.846 128.202 119.300 0.094 0.000 2.264 91 C HA 0.832 5.292 4.460 -0.001 0.000 0.324 91 C C -0.062 175.024 174.990 0.159 0.000 1.267 91 C CA -0.688 58.404 59.018 0.124 0.000 1.618 91 C CB -0.490 27.306 27.740 0.095 0.000 2.278 91 C HN 0.816 nan 8.230 nan 0.000 0.499 92 M N 6.488 126.205 119.600 0.196 0.000 2.253 92 M HA 0.695 5.174 4.480 -0.001 0.000 0.314 92 M C 0.615 176.996 176.300 0.135 0.000 1.019 92 M CA 0.572 55.979 55.300 0.178 0.000 0.932 92 M CB 1.605 34.343 32.600 0.229 0.000 1.606 92 M HN 1.108 nan 8.290 nan 0.000 0.430 93 G N 3.266 112.127 108.800 0.101 0.000 4.951 93 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.295 93 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.295 93 G C -0.390 174.556 174.900 0.076 0.000 1.540 93 G CA 0.579 45.727 45.100 0.079 0.000 1.044 93 G HN 1.223 nan 8.290 nan 0.000 0.731 94 Q N -1.028 118.823 119.800 0.085 0.000 2.472 94 Q HA 0.743 5.082 4.340 -0.001 0.000 0.281 94 Q C -0.963 175.086 176.000 0.083 0.000 0.997 94 Q CA -0.384 55.469 55.803 0.083 0.000 0.828 94 Q CB 1.949 30.736 28.738 0.082 0.000 1.443 94 Q HN 1.983 nan 8.270 nan 0.000 0.390 95 A N 1.080 123.944 122.820 0.073 0.000 2.545 95 A HA 0.828 5.148 4.320 -0.001 0.000 0.300 95 A C -1.029 176.575 177.584 0.034 0.000 1.252 95 A CA -0.075 51.998 52.037 0.059 0.000 0.753 95 A CB 0.870 19.903 19.000 0.055 0.000 1.144 95 A HN 0.895 nan 8.150 nan 0.000 0.457 96 A N 1.912 124.744 122.820 0.020 0.000 2.350 96 A HA 0.878 5.198 4.320 -0.001 0.000 0.324 96 A C 0.830 178.370 177.584 -0.073 0.000 1.118 96 A CA 0.347 52.355 52.037 -0.049 0.000 0.783 96 A CB 0.495 19.471 19.000 -0.040 0.000 1.236 96 A HN 1.993 nan 8.150 nan 0.000 0.457 97 S N 0.117 115.711 115.700 -0.177 0.000 4.114 97 S HA -0.336 4.134 4.470 -0.001 0.000 0.618 97 S C 1.470 176.092 174.600 0.037 0.000 1.937 97 S CA 1.805 59.941 58.200 -0.106 0.000 4.228 97 S CB -1.275 61.910 63.200 -0.024 0.000 0.216 97 S HN 1.735 nan 8.310 nan 0.000 0.528 98 M N 3.075 122.714 119.600 0.064 0.000 2.267 98 M HA 0.071 4.551 4.480 -0.001 0.000 0.263 98 M C 1.852 178.238 176.300 0.143 0.000 1.063 98 M CA 2.459 57.821 55.300 0.104 0.000 1.090 98 M CB -1.325 31.313 32.600 0.064 0.000 1.392 98 M HN 0.605 nan 8.290 nan 0.000 0.422 99 G N -0.755 108.098 108.800 0.088 0.000 2.421 99 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.216 99 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.216 99 G C 1.534 176.480 174.900 0.076 0.000 1.171 99 G CA 0.964 46.113 45.100 0.080 0.000 0.775 99 G HN 0.649 nan 8.290 nan 0.000 0.543 100 A N 0.158 123.014 122.820 0.061 0.000 1.929 100 A HA 0.153 4.473 4.320 -0.001 0.000 0.216 100 A C 2.140 179.763 177.584 0.065 0.000 1.176 100 A CA 1.400 53.463 52.037 0.042 0.000 0.628 100 A CB -0.493 18.509 19.000 0.004 0.000 0.816 100 A HN 0.403 nan 8.150 nan 0.000 0.444 101 F N 0.643 120.572 119.950 -0.035 0.000 2.171 101 F HA -0.136 4.391 4.527 -0.001 0.000 0.300 101 F C 1.775 177.547 175.800 -0.047 0.000 1.090 101 F CA 1.677 59.647 58.000 -0.050 0.000 1.293 101 F CB -0.168 38.793 39.000 -0.064 0.000 1.013 101 F HN 0.142 nan 8.300 nan 0.000 0.486 102 L N -0.559 120.663 121.223 -0.002 0.000 2.131 102 L HA -0.132 4.208 4.340 -0.001 0.000 0.206 102 L C 2.375 179.176 176.870 -0.115 0.000 1.087 102 L CA 0.601 55.404 54.840 -0.062 0.000 0.767 102 L CB -0.783 41.329 42.059 0.088 0.000 0.917 102 L HN 0.278 nan 8.230 nan 0.000 0.441 103 L N -0.491 120.694 121.223 -0.064 0.000 2.042 103 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 103 L C 2.405 179.209 176.870 -0.109 0.000 1.076 103 L CA 2.279 57.084 54.840 -0.058 0.000 0.749 103 L CB -0.995 41.056 42.059 -0.014 0.000 0.893 103 L HN 0.109 nan 8.230 nan 0.000 0.432 104 T N -1.046 113.418 114.554 -0.149 0.000 3.055 104 T HA 0.066 4.415 4.350 -0.001 0.000 0.265 104 T C 1.562 176.088 174.700 -0.290 0.000 1.111 104 T CA 0.749 62.758 62.100 -0.151 0.000 1.118 104 T CB -0.321 68.492 68.868 -0.091 0.000 0.909 104 T HN 0.523 nan 8.240 nan 0.000 0.501 105 A N 0.526 123.048 122.820 -0.496 0.000 2.255 105 A HA 0.490 4.809 4.320 -0.001 0.000 0.206 105 A C 1.289 178.686 177.584 -0.312 0.000 1.193 105 A CA 0.316 51.933 52.037 -0.700 0.000 0.794 105 A CB -0.794 17.928 19.000 -0.463 0.000 0.794 105 A HN 0.550 nan 8.150 nan 0.000 0.481 106 G N -1.232 107.461 108.800 -0.178 0.000 2.588 106 G HA2 0.481 4.441 3.960 -0.001 0.000 0.278 106 G HA3 0.481 4.441 3.960 -0.001 0.000 0.278 106 G C 0.341 175.202 174.900 -0.064 0.000 1.307 106 G CA -0.032 44.996 45.100 -0.119 0.000 1.016 106 G HN 0.756 nan 8.290 nan 0.000 0.503 107 A N -0.075 122.695 122.820 -0.083 0.000 2.488 107 A HA 0.467 4.787 4.320 -0.001 0.000 0.249 107 A C 0.680 178.224 177.584 -0.067 0.000 1.083 107 A CA -0.163 51.834 52.037 -0.066 0.000 0.768 107 A CB 0.260 19.208 19.000 -0.086 0.000 1.017 107 A HN 0.593 nan 8.150 nan 0.000 0.496 108 K N 1.901 122.274 120.400 -0.045 0.000 2.484 108 K HA 0.363 4.682 4.320 -0.001 0.000 0.280 108 K C 1.274 177.823 176.600 -0.084 0.000 1.013 108 K CA 1.590 57.842 56.287 -0.059 0.000 1.029 108 K CB -0.075 32.397 32.500 -0.047 0.000 0.902 108 K HN 1.699 nan 8.250 nan 0.000 0.481 109 G N 4.113 112.838 108.800 -0.124 0.000 2.308 109 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.221 109 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.221 109 G C 0.192 174.966 174.900 -0.209 0.000 1.032 109 G CA 0.325 45.345 45.100 -0.133 0.000 0.623 109 G HN 0.574 nan 8.290 nan 0.000 0.506 110 K N 0.824 121.105 120.400 -0.198 0.000 2.699 110 K HA 0.383 4.702 4.320 -0.001 0.000 0.210 110 K C 0.318 176.732 176.600 -0.311 0.000 1.076 110 K CA -0.269 55.921 56.287 -0.162 0.000 1.109 110 K CB 0.621 33.121 32.500 -0.000 0.000 0.862 110 K HN 0.299 nan 8.250 nan 0.000 0.470 111 R N 0.684 120.806 120.500 -0.630 0.000 2.437 111 R HA 0.461 4.801 4.340 -0.001 0.000 0.310 111 R C -0.919 174.961 176.300 -0.700 0.000 0.955 111 R CA -0.536 55.309 56.100 -0.425 0.000 0.851 111 R CB 0.878 31.041 30.300 -0.229 0.000 1.161 111 R HN -0.068 nan 8.270 nan 0.000 0.446 112 F N 0.274 120.210 119.950 -0.024 0.000 2.611 112 F HA 0.527 5.053 4.527 -0.001 0.000 0.324 112 F C -0.194 175.610 175.800 0.006 0.000 1.061 112 F CA -1.097 56.902 58.000 -0.003 0.000 0.954 112 F CB 1.668 40.670 39.000 0.002 0.000 1.301 112 F HN 0.315 nan 8.300 nan 0.000 0.482 113 C N 2.708 122.149 119.300 0.234 0.000 2.346 113 C HA 0.577 5.037 4.460 -0.001 0.000 0.326 113 C C 0.081 175.163 174.990 0.153 0.000 1.224 113 C CA -0.978 58.131 59.018 0.153 0.000 1.408 113 C CB 0.167 27.971 27.740 0.106 0.000 2.089 113 C HN 0.636 nan 8.230 nan 0.000 0.456 114 L N 5.592 126.898 121.223 0.139 0.000 2.499 114 L HA 0.098 4.438 4.340 -0.001 0.000 0.281 114 L C -1.102 175.832 176.870 0.107 0.000 1.234 114 L CA -0.623 54.291 54.840 0.124 0.000 0.839 114 L CB 0.649 42.782 42.059 0.124 0.000 1.104 114 L HN 0.478 nan 8.230 nan 0.000 0.500 115 P HA -0.194 nan 4.420 nan 0.000 0.218 115 P C 0.075 177.418 177.300 0.071 0.000 1.152 115 P CA 1.692 64.846 63.100 0.089 0.000 0.857 115 P CB 0.127 31.886 31.700 0.098 0.000 0.787 116 N N -2.240 116.500 118.700 0.067 0.000 2.291 116 N HA 0.080 4.819 4.740 -0.001 0.000 0.244 116 N C -0.336 175.205 175.510 0.051 0.000 1.216 116 N CA -0.220 52.861 53.050 0.052 0.000 0.879 116 N CB 0.275 38.787 38.487 0.042 0.000 1.167 116 N HN 0.103 nan 8.380 nan 0.000 0.515 117 S N 0.751 116.491 115.700 0.066 0.000 2.624 117 S HA 0.573 5.042 4.470 -0.001 0.000 0.263 117 S C 0.131 174.768 174.600 0.061 0.000 1.287 117 S CA -0.648 57.594 58.200 0.070 0.000 0.990 117 S CB 1.113 64.367 63.200 0.090 0.000 0.950 117 S HN 0.339 nan 8.310 nan 0.000 0.561 118 R N -0.826 119.713 120.500 0.065 0.000 2.604 118 R HA 0.735 5.075 4.340 -0.001 0.000 0.281 118 R C -1.797 174.561 176.300 0.096 0.000 1.020 118 R CA -0.871 55.272 56.100 0.072 0.000 0.899 118 R CB 0.759 31.089 30.300 0.049 0.000 1.205 118 R HN 0.433 nan 8.270 nan 0.000 0.450 119 V N 3.129 123.099 119.914 0.093 0.000 2.850 119 V HA 0.647 4.767 4.120 -0.001 0.000 0.315 119 V C -0.055 176.076 176.094 0.061 0.000 1.064 119 V CA -0.856 61.480 62.300 0.060 0.000 0.979 119 V CB 1.735 33.565 31.823 0.012 0.000 1.039 119 V HN 0.875 nan 8.190 nan 0.000 0.452 120 M N 4.690 124.263 119.600 -0.045 0.000 2.371 120 M HA 0.663 5.142 4.480 -0.001 0.000 0.287 120 M C -1.863 174.253 176.300 -0.307 0.000 1.149 120 M CA -0.462 54.696 55.300 -0.237 0.000 0.929 120 M CB 2.110 34.490 32.600 -0.367 0.000 1.683 120 M HN 0.787 nan 8.290 nan 0.000 0.470 121 I N 0.544 120.907 120.570 -0.346 0.000 2.892 121 I HA 0.793 4.962 4.170 -0.001 0.000 0.306 121 I C -0.883 175.112 176.117 -0.203 0.000 1.078 121 I CA -0.543 60.606 61.300 -0.253 0.000 1.032 121 I CB 2.463 40.370 38.000 -0.156 0.000 1.229 121 I HN 0.986 nan 8.210 nan 0.000 0.435 122 H N 0.912 119.913 119.070 -0.115 0.000 2.886 122 H HA 0.357 4.912 4.556 -0.001 0.000 0.259 122 H C -1.775 173.508 175.328 -0.075 0.000 1.492 122 H CA -1.223 54.763 56.048 -0.104 0.000 1.163 122 H CB 0.801 30.488 29.762 -0.124 0.000 1.872 122 H HN 0.758 nan 8.280 nan 0.000 0.631 123 Q N 0.131 119.906 119.800 -0.042 0.000 2.207 123 Q HA 0.597 4.936 4.340 -0.001 0.000 0.237 123 Q C -2.809 173.067 176.000 -0.207 0.000 0.998 123 Q CA -2.063 53.680 55.803 -0.100 0.000 0.951 123 Q CB 1.051 29.736 28.738 -0.088 0.000 1.213 123 Q HN 0.285 nan 8.270 nan 0.000 0.499 124 P HA 0.112 nan 4.420 nan 0.000 0.271 124 P C -1.152 176.057 177.300 -0.151 0.000 1.216 124 P CA 0.179 63.196 63.100 -0.138 0.000 0.771 124 P CB 0.458 32.094 31.700 -0.106 0.000 0.864 125 L N 2.488 123.626 121.223 -0.142 0.000 2.325 125 L HA 0.829 5.168 4.340 -0.001 0.000 0.278 125 L C 0.860 177.695 176.870 -0.059 0.000 1.023 125 L CA -0.135 54.636 54.840 -0.116 0.000 0.811 125 L CB 1.883 43.868 42.059 -0.123 0.000 1.249 125 L HN 0.518 nan 8.230 nan 0.000 0.431 126 G N 0.336 109.114 108.800 -0.036 0.000 2.687 126 G HA2 0.726 4.686 3.960 -0.001 0.000 0.291 126 G HA3 0.726 4.686 3.960 -0.001 0.000 0.291 126 G C -1.409 173.499 174.900 0.013 0.000 1.420 126 G CA -0.405 44.693 45.100 -0.003 0.000 0.796 126 G HN 0.803 nan 8.290 nan 0.000 0.485 127 G N -1.264 107.562 108.800 0.043 0.000 2.455 127 G HA2 0.564 4.524 3.960 -0.001 0.000 0.298 127 G HA3 0.564 4.524 3.960 -0.001 0.000 0.298 127 G C -2.167 172.788 174.900 0.092 0.000 1.349 127 G CA -0.378 44.749 45.100 0.045 0.000 1.220 127 G HN 0.987 nan 8.290 nan 0.000 0.598 128 Y N 1.190 121.451 120.300 -0.064 0.000 2.545 128 Y HA 0.796 5.346 4.550 -0.001 0.000 0.348 128 Y C -0.557 175.284 175.900 -0.097 0.000 1.002 128 Y CA -1.022 57.008 58.100 -0.116 0.000 1.039 128 Y CB 2.644 40.999 38.460 -0.175 0.000 1.271 128 Y HN 0.577 nan 8.280 nan 0.000 0.467 129 Q N 2.990 122.201 119.800 -0.982 0.000 2.304 129 Q HA 0.668 5.008 4.340 -0.001 0.000 0.270 129 Q C -0.959 174.459 176.000 -0.970 0.000 1.035 129 Q CA -0.287 55.102 55.803 -0.690 0.000 0.781 129 Q CB 1.927 30.428 28.738 -0.395 0.000 1.261 129 Q HN 1.093 nan 8.270 nan 0.000 0.444 130 G N 2.083 110.601 108.800 -0.470 0.000 2.360 130 G HA2 0.051 4.011 3.960 -0.001 0.000 0.276 130 G HA3 0.051 4.011 3.960 -0.001 0.000 0.276 130 G C -1.547 173.335 174.900 -0.031 0.000 1.256 130 G CA -0.825 44.134 45.100 -0.234 0.000 0.890 130 G HN 0.518 nan 8.290 nan 0.000 0.486 131 Q N 0.013 119.844 119.800 0.051 0.000 2.299 131 Q HA 0.510 4.850 4.340 -0.001 0.000 0.246 131 Q C 1.573 177.628 176.000 0.091 0.000 0.935 131 Q CA 0.020 55.858 55.803 0.057 0.000 0.887 131 Q CB 1.767 30.538 28.738 0.055 0.000 1.223 131 Q HN 0.868 nan 8.270 nan 0.000 0.439 132 A N 2.297 125.154 122.820 0.061 0.000 1.915 132 A HA -0.283 4.036 4.320 -0.001 0.000 0.220 132 A C 2.013 179.640 177.584 0.072 0.000 1.198 132 A CA 2.675 54.749 52.037 0.060 0.000 0.647 132 A CB -1.102 17.919 19.000 0.037 0.000 0.825 132 A HN 0.873 nan 8.150 nan 0.000 0.456 133 T N 0.020 114.612 114.554 0.063 0.000 2.652 133 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 133 T C 1.544 176.291 174.700 0.079 0.000 1.039 133 T CA 1.620 63.754 62.100 0.057 0.000 1.153 133 T CB -0.481 68.414 68.868 0.045 0.000 0.863 133 T HN 0.535 nan 8.240 nan 0.000 0.428 134 D N 0.729 121.208 120.400 0.131 0.000 2.178 134 D HA 0.042 4.682 4.640 -0.001 0.000 0.202 134 D C 2.099 178.516 176.300 0.197 0.000 0.974 134 D CA 0.561 54.675 54.000 0.191 0.000 0.841 134 D CB -0.304 40.676 40.800 0.301 0.000 0.953 134 D HN 0.368 nan 8.370 nan 0.000 0.478 135 I N 1.222 121.937 120.570 0.243 0.000 2.335 135 I HA -0.235 3.935 4.170 -0.001 0.000 0.251 135 I C 2.492 178.667 176.117 0.096 0.000 1.129 135 I CA 1.101 62.538 61.300 0.229 0.000 1.402 135 I CB -0.127 37.994 38.000 0.202 0.000 1.069 135 I HN 0.031 nan 8.210 nan 0.000 0.424 136 E N 1.575 121.812 120.200 0.063 0.000 2.112 136 E HA -0.174 4.176 4.350 -0.001 0.000 0.190 136 E C 2.329 178.914 176.600 -0.025 0.000 0.979 136 E CA 0.912 57.323 56.400 0.019 0.000 0.814 136 E CB 0.021 29.731 29.700 0.015 0.000 0.762 136 E HN 0.486 nan 8.360 nan 0.000 0.460 137 I N 0.993 121.537 120.570 -0.045 0.000 2.286 137 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 137 I C 2.403 178.355 176.117 -0.274 0.000 1.115 137 I CA 1.057 62.270 61.300 -0.144 0.000 1.392 137 I CB -0.359 37.544 38.000 -0.161 0.000 1.065 137 I HN 0.243 nan 8.210 nan 0.000 0.418 138 H N 0.147 119.069 119.070 -0.246 0.000 2.384 138 H HA 0.091 4.647 4.556 -0.001 0.000 0.300 138 H C 2.388 177.619 175.328 -0.162 0.000 1.057 138 H CA 1.271 57.146 56.048 -0.288 0.000 1.370 138 H CB 0.088 29.493 29.762 -0.595 0.000 1.417 138 H HN 0.320 nan 8.280 nan 0.000 0.527 139 A N 1.661 124.480 122.820 -0.000 0.000 1.902 139 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 139 A C 2.439 180.004 177.584 -0.033 0.000 1.181 139 A CA 1.414 53.449 52.037 -0.003 0.000 0.623 139 A CB -0.536 18.471 19.000 0.012 0.000 0.818 139 A HN 0.272 nan 8.150 nan 0.000 0.443 140 R N -0.143 120.328 120.500 -0.048 0.000 2.096 140 R HA -0.247 4.092 4.340 -0.001 0.000 0.240 140 R C 2.123 178.380 176.300 -0.072 0.000 1.139 140 R CA 2.187 58.254 56.100 -0.056 0.000 0.952 140 R CB -0.318 29.944 30.300 -0.063 0.000 0.854 140 R HN 0.546 nan 8.270 nan 0.000 0.436 141 E N 0.753 120.890 120.200 -0.105 0.000 2.077 141 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 141 E C 1.833 178.383 176.600 -0.085 0.000 0.989 141 E CA 1.468 57.798 56.400 -0.117 0.000 0.800 141 E CB -0.326 29.262 29.700 -0.188 0.000 0.746 141 E HN 0.535 nan 8.360 nan 0.000 0.452 142 I N -0.154 120.376 120.570 -0.066 0.000 2.928 142 I HA -0.082 4.088 4.170 -0.001 0.000 0.266 142 I C 1.406 177.491 176.117 -0.054 0.000 1.234 142 I CA 0.411 61.679 61.300 -0.054 0.000 1.483 142 I CB 0.166 38.145 38.000 -0.036 0.000 1.097 142 I HN 0.196 nan 8.210 nan 0.000 0.455 143 L N 0.140 121.333 121.223 -0.049 0.000 2.270 143 L HA -0.095 4.245 4.340 -0.001 0.000 0.210 143 L C 2.356 179.199 176.870 -0.046 0.000 1.104 143 L CA 0.827 55.641 54.840 -0.043 0.000 0.804 143 L CB -0.358 41.681 42.059 -0.035 0.000 0.937 143 L HN 0.077 nan 8.230 nan 0.000 0.450 144 K N -0.310 120.059 120.400 -0.051 0.000 2.031 144 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 144 K C 2.086 178.652 176.600 -0.056 0.000 1.049 144 K CA 0.971 57.229 56.287 -0.049 0.000 0.939 144 K CB -0.151 32.318 32.500 -0.052 0.000 0.717 144 K HN 0.013 nan 8.250 nan 0.000 0.438 145 V N 2.156 122.029 119.914 -0.068 0.000 2.287 145 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 145 V C 2.356 178.393 176.094 -0.096 0.000 1.053 145 V CA 1.833 64.081 62.300 -0.086 0.000 1.027 145 V CB -0.382 31.387 31.823 -0.090 0.000 0.646 145 V HN 0.359 nan 8.190 nan 0.000 0.447 146 K N -0.065 120.287 120.400 -0.081 0.000 2.152 146 K HA -0.152 4.167 4.320 -0.001 0.000 0.206 146 K C 2.037 178.602 176.600 -0.057 0.000 1.048 146 K CA 1.677 57.919 56.287 -0.075 0.000 0.933 146 K CB -0.463 32.001 32.500 -0.060 0.000 0.721 146 K HN 0.508 nan 8.250 nan 0.000 0.447 147 G N 0.977 109.749 108.800 -0.047 0.000 2.404 147 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.214 147 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.214 147 G C 1.568 176.451 174.900 -0.027 0.000 1.189 147 G CA 0.606 45.688 45.100 -0.030 0.000 0.789 147 G HN 0.257 nan 8.290 nan 0.000 0.533 148 R N -0.300 120.177 120.500 -0.038 0.000 2.120 148 R HA 0.028 4.368 4.340 -0.001 0.000 0.234 148 R C 2.311 178.587 176.300 -0.041 0.000 1.123 148 R CA 1.401 57.483 56.100 -0.030 0.000 0.975 148 R CB -0.634 29.643 30.300 -0.038 0.000 0.866 148 R HN 0.311 nan 8.270 nan 0.000 0.446 149 M N 0.855 120.398 119.600 -0.094 0.000 2.066 149 M HA -0.100 4.380 4.480 -0.001 0.000 0.259 149 M C 1.515 177.809 176.300 -0.009 0.000 1.074 149 M CA 1.785 56.995 55.300 -0.150 0.000 1.114 149 M CB -0.737 31.725 32.600 -0.231 0.000 1.306 149 M HN 0.169 nan 8.290 nan 0.000 0.411 150 N N 0.227 118.927 118.700 0.000 0.000 2.247 150 N HA -0.198 4.541 4.740 -0.001 0.000 0.189 150 N C 1.591 177.145 175.510 0.072 0.000 1.009 150 N CA 1.475 54.553 53.050 0.047 0.000 0.872 150 N CB -0.341 38.162 38.487 0.027 0.000 0.980 150 N HN 0.573 nan 8.380 nan 0.000 0.436 151 E N 0.590 120.825 120.200 0.058 0.000 2.028 151 E HA 0.016 4.366 4.350 -0.001 0.000 0.190 151 E C 2.140 178.800 176.600 0.099 0.000 0.984 151 E CA 0.376 56.812 56.400 0.060 0.000 0.800 151 E CB -0.142 29.582 29.700 0.040 0.000 0.758 151 E HN 0.216 nan 8.360 nan 0.000 0.448 152 L N 0.606 121.913 121.223 0.140 0.000 2.081 152 L HA -0.240 4.099 4.340 -0.001 0.000 0.212 152 L C 2.604 179.654 176.870 0.300 0.000 1.080 152 L CA 0.802 55.782 54.840 0.233 0.000 0.754 152 L CB -0.334 41.888 42.059 0.272 0.000 0.893 152 L HN 0.297 nan 8.230 nan 0.000 0.433 153 M N -0.987 118.778 119.600 0.275 0.000 2.175 153 M HA -0.123 4.356 4.480 -0.001 0.000 0.264 153 M C 2.492 178.895 176.300 0.173 0.000 1.063 153 M CA 1.793 57.241 55.300 0.247 0.000 1.119 153 M CB -0.924 31.818 32.600 0.236 0.000 1.377 153 M HN 0.300 nan 8.290 nan 0.000 0.415 154 A N -0.156 122.734 122.820 0.118 0.000 1.968 154 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 154 A C 2.113 179.710 177.584 0.020 0.000 1.169 154 A CA 0.956 53.029 52.037 0.060 0.000 0.638 154 A CB -0.663 18.359 19.000 0.038 0.000 0.812 154 A HN 0.392 nan 8.150 nan 0.000 0.446 155 L N -0.466 120.764 121.223 0.011 0.000 1.948 155 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 155 L C 2.248 179.027 176.870 -0.152 0.000 1.074 155 L CA 2.549 57.334 54.840 -0.093 0.000 0.753 155 L CB -0.997 40.978 42.059 -0.140 0.000 0.888 155 L HN 0.531 nan 8.230 nan 0.000 0.432 156 H N -1.484 117.592 119.070 0.011 0.000 2.518 156 H HA -0.108 4.447 4.556 -0.001 0.000 0.294 156 H C 1.771 177.092 175.328 -0.011 0.000 1.083 156 H CA 1.691 57.732 56.048 -0.012 0.000 1.264 156 H CB -0.237 29.497 29.762 -0.046 0.000 1.370 156 H HN 0.602 nan 8.280 nan 0.000 0.560 157 T N -5.317 109.289 114.554 0.087 0.000 3.001 157 T HA 0.275 4.625 4.350 -0.001 0.000 0.251 157 T C 1.822 176.510 174.700 -0.021 0.000 1.040 157 T CA 0.325 62.463 62.100 0.063 0.000 0.985 157 T CB 0.429 69.382 68.868 0.141 0.000 1.011 157 T HN 0.449 nan 8.240 nan 0.000 0.509 158 G N 1.425 110.204 108.800 -0.036 0.000 2.148 158 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.254 158 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.254 158 G C -0.040 174.809 174.900 -0.084 0.000 0.981 158 G CA 0.045 45.108 45.100 -0.061 0.000 0.670 158 G HN 0.627 nan 8.290 nan 0.000 0.528 159 Q N 0.469 120.215 119.800 -0.091 0.000 2.256 159 Q HA 0.570 4.909 4.340 -0.001 0.000 0.232 159 Q C 0.918 176.883 176.000 -0.057 0.000 0.965 159 Q CA 0.321 56.052 55.803 -0.119 0.000 0.908 159 Q CB 1.449 30.084 28.738 -0.172 0.000 1.209 159 Q HN 0.745 nan 8.270 nan 0.000 0.489 160 S N 0.118 115.786 115.700 -0.053 0.000 2.601 160 S HA 0.097 4.567 4.470 -0.001 0.000 0.271 160 S C 1.034 175.632 174.600 -0.004 0.000 1.305 160 S CA -0.674 57.510 58.200 -0.026 0.000 1.022 160 S CB 0.666 63.850 63.200 -0.025 0.000 0.940 160 S HN 0.589 nan 8.310 nan 0.000 0.525 161 L N 1.565 122.790 121.223 0.004 0.000 2.042 161 L HA -0.059 4.280 4.340 -0.001 0.000 0.210 161 L C 2.407 179.288 176.870 0.019 0.000 1.076 161 L CA 2.355 57.206 54.840 0.017 0.000 0.749 161 L CB -1.530 40.537 42.059 0.012 0.000 0.893 161 L HN 1.047 nan 8.230 nan 0.000 0.432 162 E N -0.727 119.478 120.200 0.009 0.000 2.048 162 E HA -0.366 3.984 4.350 -0.001 0.000 0.202 162 E C 2.226 178.837 176.600 0.019 0.000 1.021 162 E CA 1.972 58.378 56.400 0.010 0.000 0.825 162 E CB -0.269 29.432 29.700 0.002 0.000 0.756 162 E HN 0.640 nan 8.360 nan 0.000 0.454 163 Q N -0.148 119.661 119.800 0.015 0.000 2.224 163 Q HA -0.101 4.238 4.340 -0.001 0.000 0.203 163 Q C 1.861 177.907 176.000 0.077 0.000 0.970 163 Q CA 1.144 56.965 55.803 0.030 0.000 0.865 163 Q CB -0.063 28.670 28.738 -0.008 0.000 0.922 163 Q HN 0.361 nan 8.270 nan 0.000 0.445 164 I N 1.081 121.698 120.570 0.078 0.000 2.090 164 I HA -0.265 3.904 4.170 -0.001 0.000 0.236 164 I C 2.034 178.206 176.117 0.092 0.000 1.064 164 I CA 1.934 63.307 61.300 0.123 0.000 1.324 164 I CB -1.447 36.616 38.000 0.105 0.000 1.044 164 I HN 0.429 nan 8.210 nan 0.000 0.399 165 E N 0.604 120.838 120.200 0.057 0.000 2.049 165 E HA -0.265 4.085 4.350 -0.001 0.000 0.198 165 E C 2.248 178.870 176.600 0.036 0.000 1.007 165 E CA 1.104 57.526 56.400 0.037 0.000 0.809 165 E CB -0.559 29.154 29.700 0.022 0.000 0.749 165 E HN 0.284 nan 8.360 nan 0.000 0.450 166 R N 1.029 121.552 120.500 0.039 0.000 2.200 166 R HA -0.186 4.154 4.340 -0.001 0.000 0.234 166 R C 0.961 177.290 176.300 0.047 0.000 1.127 166 R CA 1.527 57.648 56.100 0.036 0.000 0.989 166 R CB -0.188 30.132 30.300 0.034 0.000 0.869 166 R HN 0.221 nan 8.270 nan 0.000 0.459 167 D N -0.737 119.705 120.400 0.070 0.000 2.327 167 D HA -0.016 4.623 4.640 -0.001 0.000 0.205 167 D C 1.094 177.417 176.300 0.038 0.000 0.989 167 D CA 1.295 55.342 54.000 0.078 0.000 0.873 167 D CB 0.440 41.340 40.800 0.166 0.000 0.955 167 D HN 0.392 nan 8.370 nan 0.000 0.515 168 T N -2.176 112.401 114.554 0.037 0.000 3.086 168 T HA 0.119 4.468 4.350 -0.001 0.000 0.250 168 T C 1.411 176.121 174.700 0.016 0.000 1.074 168 T CA -0.133 61.981 62.100 0.024 0.000 0.988 168 T CB 0.471 69.361 68.868 0.036 0.000 0.988 168 T HN -0.120 nan 8.240 nan 0.000 0.530 169 E N 1.631 121.836 120.200 0.009 0.000 2.171 169 E HA -0.013 4.337 4.350 -0.001 0.000 0.197 169 E C 0.814 177.409 176.600 -0.009 0.000 0.997 169 E CA 0.972 57.370 56.400 -0.004 0.000 0.810 169 E CB 0.151 29.851 29.700 -0.000 0.000 0.738 169 E HN 0.609 nan 8.360 nan 0.000 0.467 170 R N 0.404 120.904 120.500 -0.001 0.000 2.837 170 R HA 0.190 4.529 4.340 -0.001 0.000 0.271 170 R C -0.884 175.410 176.300 -0.010 0.000 0.993 170 R CA -0.889 55.210 56.100 -0.002 0.000 0.931 170 R CB 1.070 31.369 30.300 -0.001 0.000 1.206 170 R HN -0.122 nan 8.270 nan 0.000 0.474 171 D N 1.980 122.369 120.400 -0.018 0.000 2.554 171 D HA -0.076 4.564 4.640 -0.001 0.000 0.251 171 D C -0.124 176.026 176.300 -0.251 0.000 1.213 171 D CA 0.944 54.858 54.000 -0.143 0.000 0.900 171 D CB 0.315 41.011 40.800 -0.173 0.000 1.135 171 D HN 0.079 nan 8.370 nan 0.000 0.522 172 R N 2.846 123.158 120.500 -0.314 0.000 2.343 172 R HA 0.385 4.724 4.340 -0.001 0.000 0.320 172 R C -1.230 174.856 176.300 -0.358 0.000 0.956 172 R CA -0.513 55.437 56.100 -0.249 0.000 0.836 172 R CB 0.285 30.488 30.300 -0.163 0.000 1.151 172 R HN 0.151 nan 8.270 nan 0.000 0.450 173 F N 4.821 124.735 119.950 -0.059 0.000 2.399 173 F HA 0.484 5.011 4.527 -0.001 0.000 0.334 173 F C -0.423 175.337 175.800 -0.066 0.000 1.097 173 F CA -0.745 57.219 58.000 -0.061 0.000 1.076 173 F CB 1.178 40.157 39.000 -0.034 0.000 1.162 173 F HN 0.202 nan 8.300 nan 0.000 0.495 174 L N 1.953 123.261 121.223 0.143 0.000 2.408 174 L HA 0.433 4.773 4.340 -0.001 0.000 0.268 174 L C -0.096 176.816 176.870 0.071 0.000 0.986 174 L CA -0.372 54.501 54.840 0.055 0.000 0.820 174 L CB 1.920 43.956 42.059 -0.040 0.000 1.303 174 L HN 0.482 nan 8.230 nan 0.000 0.411 175 S N 0.450 116.186 115.700 0.059 0.000 2.641 175 S HA 0.466 4.936 4.470 -0.001 0.000 0.261 175 S C 1.283 175.915 174.600 0.054 0.000 1.257 175 S CA 0.122 58.353 58.200 0.052 0.000 0.983 175 S CB 1.166 64.393 63.200 0.046 0.000 0.990 175 S HN 0.776 nan 8.310 nan 0.000 0.572 176 A N 1.580 124.434 122.820 0.056 0.000 1.855 176 A HA 0.051 4.371 4.320 -0.001 0.000 0.215 176 A C -0.588 177.033 177.584 0.062 0.000 1.191 176 A CA 1.244 53.319 52.037 0.064 0.000 0.613 176 A CB -1.953 17.090 19.000 0.071 0.000 0.829 176 A HN 0.585 nan 8.150 nan 0.000 0.442 177 P HA -0.189 nan 4.420 nan 0.000 0.215 177 P C 1.073 178.411 177.300 0.063 0.000 1.157 177 P CA 1.738 64.871 63.100 0.055 0.000 0.874 177 P CB -0.108 31.620 31.700 0.047 0.000 0.790 178 E N -0.769 119.471 120.200 0.066 0.000 2.150 178 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 178 E C 2.083 178.746 176.600 0.104 0.000 0.985 178 E CA 0.933 57.384 56.400 0.085 0.000 0.814 178 E CB -0.533 29.211 29.700 0.073 0.000 0.752 178 E HN 0.142 nan 8.360 nan 0.000 0.466 179 A N 1.159 124.024 122.820 0.075 0.000 1.851 179 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 179 A C 2.544 180.186 177.584 0.098 0.000 1.195 179 A CA 1.604 53.685 52.037 0.074 0.000 0.622 179 A CB -0.982 18.049 19.000 0.052 0.000 0.831 179 A HN 0.130 nan 8.150 nan 0.000 0.444 180 V N 0.142 120.098 119.914 0.069 0.000 2.332 180 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 180 V C 2.584 178.715 176.094 0.061 0.000 1.055 180 V CA 2.509 64.838 62.300 0.049 0.000 1.038 180 V CB -0.812 31.034 31.823 0.038 0.000 0.651 180 V HN 0.808 nan 8.190 nan 0.000 0.450 181 E N -0.720 119.527 120.200 0.077 0.000 2.077 181 E HA -0.291 4.059 4.350 -0.001 0.000 0.193 181 E C 2.159 178.815 176.600 0.093 0.000 0.989 181 E CA 1.635 58.078 56.400 0.071 0.000 0.800 181 E CB -0.301 29.445 29.700 0.076 0.000 0.746 181 E HN 0.690 nan 8.360 nan 0.000 0.452 182 Y N -0.118 120.187 120.300 0.009 0.000 2.403 182 Y HA -0.065 4.485 4.550 -0.000 0.000 0.291 182 Y C 1.394 177.296 175.900 0.004 0.000 1.143 182 Y CA 1.757 59.862 58.100 0.010 0.000 1.257 182 Y CB 0.161 38.630 38.460 0.015 0.000 0.984 182 Y HN 0.276 nan 8.280 nan 0.000 0.550 183 G N -0.251 108.615 108.800 0.110 0.000 2.131 183 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.223 183 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.223 183 G C 0.877 175.833 174.900 0.094 0.000 0.990 183 G CA 0.345 45.469 45.100 0.041 0.000 0.671 183 G HN 0.479 nan 8.290 nan 0.000 0.521 184 L N -0.138 121.186 121.223 0.168 0.000 2.240 184 L HA 0.426 4.766 4.340 -0.001 0.000 0.211 184 L C 1.152 178.046 176.870 0.039 0.000 1.106 184 L CA 1.548 56.470 54.840 0.137 0.000 0.793 184 L CB 0.301 42.442 42.059 0.137 0.000 0.927 184 L HN 0.636 nan 8.230 nan 0.000 0.446 185 V N -5.455 114.466 119.914 0.011 0.000 2.851 185 V HA 0.322 4.442 4.120 -0.001 0.000 0.307 185 V C -0.034 176.009 176.094 -0.086 0.000 1.129 185 V CA -0.994 61.269 62.300 -0.061 0.000 0.932 185 V CB 1.524 33.319 31.823 -0.047 0.000 1.024 185 V HN 0.001 nan 8.190 nan 0.000 0.426 186 D N 2.680 122.971 120.400 -0.182 0.000 2.084 186 D HA -0.019 4.621 4.640 -0.001 0.000 0.194 186 D C 1.057 177.279 176.300 -0.129 0.000 0.990 186 D CA 2.108 56.006 54.000 -0.171 0.000 0.826 186 D CB 0.225 40.875 40.800 -0.250 0.000 0.971 186 D HN 0.933 nan 8.370 nan 0.000 0.453 187 S N -0.876 114.713 115.700 -0.184 0.000 2.656 187 S HA 0.526 4.996 4.470 -0.001 0.000 0.273 187 S C -0.809 173.893 174.600 0.170 0.000 1.168 187 S CA -0.990 57.219 58.200 0.014 0.000 0.817 187 S CB 1.567 64.825 63.200 0.095 0.000 1.146 187 S HN 0.039 nan 8.310 nan 0.000 0.475 188 I N 1.844 122.540 120.570 0.210 0.000 2.301 188 I HA 0.255 4.425 4.170 -0.001 0.000 0.292 188 I C -0.253 176.012 176.117 0.247 0.000 1.046 188 I CA -0.630 60.804 61.300 0.222 0.000 1.282 188 I CB 0.799 38.879 38.000 0.134 0.000 1.409 188 I HN 0.507 nan 8.210 nan 0.000 0.484 189 L N 6.944 128.305 121.223 0.231 0.000 2.513 189 L HA 0.027 4.367 4.340 -0.001 0.000 0.272 189 L C 1.212 178.131 176.870 0.083 0.000 1.187 189 L CA 0.379 55.238 54.840 0.032 0.000 0.895 189 L CB 0.895 42.881 42.059 -0.122 0.000 1.147 189 L HN 0.788 nan 8.230 nan 0.000 0.483 190 T N 0.498 115.105 114.554 0.089 0.000 3.364 190 T HA 0.175 4.525 4.350 -0.001 0.000 0.190 190 T C 0.096 174.975 174.700 0.298 0.000 0.798 190 T CA -0.271 61.931 62.100 0.170 0.000 1.773 190 T CB 0.092 69.024 68.868 0.106 0.000 2.078 190 T HN 0.408 nan 8.240 nan 0.000 0.437 191 H N 0.804 119.875 119.070 0.002 0.000 2.492 191 H HA 0.747 5.303 4.556 -0.001 0.000 0.345 191 H C -0.128 175.191 175.328 -0.014 0.000 1.136 191 H CA -1.200 54.847 56.048 -0.002 0.000 1.202 191 H CB 1.198 30.961 29.762 0.003 0.000 1.524 191 H HN 0.281 nan 8.280 nan 0.000 0.506 192 R N 2.439 122.964 120.500 0.041 0.000 2.619 192 R HA 0.060 4.399 4.340 -0.001 0.000 0.268 192 R C -0.630 175.685 176.300 0.026 0.000 0.990 192 R CA 0.748 56.852 56.100 0.007 0.000 1.092 192 R CB -0.361 29.926 30.300 -0.022 0.000 0.935 192 R HN 0.811 nan 8.270 nan 0.000 0.415 193 N N 0.000 118.702 118.700 0.004 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 193 N CA 0.000 53.054 53.050 0.006 0.000 0.885 193 N CB 0.000 38.499 38.487 0.020 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667