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 2fx7_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT QSLSPGERAT LScRASSVGN NKLAWYQQRP GQAPRLLIYG DATA SEQUENCE ASSRPSGVAD RFSGSGSGTD FTLTISRLEP EDFAVYYcQQ YGQSLSTFGQ DATA SEQUENCE GTKVEVKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.604 176.600 0.006 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.705 29.700 0.009 0.000 0.812 2 I N 3.995 124.565 120.570 0.000 0.000 2.352 2 I HA 0.200 4.370 4.170 0.001 0.000 0.290 2 I C 0.041 176.162 176.117 0.008 0.000 1.036 2 I CA -0.699 60.603 61.300 0.002 0.000 1.336 2 I CB 1.195 39.189 38.000 -0.010 0.000 1.407 2 I HN 0.250 nan 8.210 nan 0.000 0.497 3 V N 7.993 127.919 119.914 0.020 0.000 2.432 3 V HA 0.303 4.424 4.120 0.001 0.000 0.275 3 V C 0.231 176.347 176.094 0.036 0.000 1.043 3 V CA -0.475 61.843 62.300 0.030 0.000 0.925 3 V CB 1.349 33.192 31.823 0.034 0.000 0.985 3 V HN 0.469 nan 8.190 nan 0.000 0.466 4 L N 4.690 125.937 121.223 0.040 0.000 2.282 4 L HA 0.517 4.858 4.340 0.001 0.000 0.288 4 L C 0.133 177.043 176.870 0.068 0.000 1.033 4 L CA -0.160 54.705 54.840 0.043 0.000 0.807 4 L CB 1.711 43.776 42.059 0.010 0.000 1.209 4 L HN 0.569 nan 8.230 nan 0.000 0.423 5 T N 2.750 117.350 114.554 0.076 0.000 2.770 5 T HA 0.321 4.671 4.350 0.001 0.000 0.283 5 T C -0.304 174.461 174.700 0.108 0.000 0.988 5 T CA -0.501 61.651 62.100 0.086 0.000 0.957 5 T CB 1.237 70.150 68.868 0.075 0.000 0.930 5 T HN 0.471 nan 8.240 nan 0.000 0.443 6 Q N 2.155 122.026 119.800 0.118 0.000 2.425 6 Q HA 0.522 4.863 4.340 0.001 0.000 0.254 6 Q C -0.636 175.438 176.000 0.123 0.000 1.032 6 Q CA -0.457 55.435 55.803 0.149 0.000 0.798 6 Q CB 1.465 30.305 28.738 0.170 0.000 1.210 6 Q HN 0.575 nan 8.270 nan 0.000 0.491 7 S N 3.347 119.117 115.700 0.117 0.000 2.532 7 S HA 0.647 5.117 4.470 0.001 0.000 0.299 7 S C -2.359 172.293 174.600 0.087 0.000 1.105 7 S CA -1.321 56.933 58.200 0.090 0.000 1.018 7 S CB 1.047 64.291 63.200 0.073 0.000 1.021 7 S HN 0.398 nan 8.310 nan 0.000 0.483 8 P HA 0.301 nan 4.420 nan 0.000 0.274 8 P C 0.885 178.233 177.300 0.080 0.000 1.246 8 P CA -0.371 62.771 63.100 0.069 0.000 0.795 8 P CB 0.500 32.236 31.700 0.061 0.000 1.006 9 G N 0.038 108.880 108.800 0.070 0.000 2.572 9 G HA2 0.042 4.002 3.960 0.001 0.000 0.216 9 G HA3 0.042 4.002 3.960 0.001 0.000 0.216 9 G C 0.152 175.096 174.900 0.073 0.000 1.133 9 G CA 0.484 45.626 45.100 0.070 0.000 0.791 9 G HN 0.581 nan 8.290 nan 0.000 0.538 10 T N -0.128 114.472 114.554 0.077 0.000 2.933 10 T HA 0.549 4.899 4.350 0.001 0.000 0.305 10 T C -1.222 173.539 174.700 0.102 0.000 1.092 10 T CA -0.503 61.654 62.100 0.094 0.000 1.008 10 T CB 2.476 71.395 68.868 0.084 0.000 1.102 10 T HN 0.059 nan 8.240 nan 0.000 0.469 11 Q N 1.316 121.193 119.800 0.127 0.000 2.292 11 Q HA 0.488 4.828 4.340 0.001 0.000 0.270 11 Q C -1.118 174.987 176.000 0.176 0.000 1.024 11 Q CA -0.677 55.199 55.803 0.123 0.000 0.768 11 Q CB 2.263 31.054 28.738 0.089 0.000 1.250 11 Q HN 0.558 nan 8.270 nan 0.000 0.447 12 S N 3.738 119.545 115.700 0.178 0.000 2.410 12 S HA 0.522 4.993 4.470 0.001 0.000 0.304 12 S C -0.325 174.397 174.600 0.203 0.000 1.095 12 S CA -0.379 57.960 58.200 0.233 0.000 1.089 12 S CB 0.253 63.608 63.200 0.259 0.000 0.968 12 S HN 0.383 nan 8.310 nan 0.000 0.480 13 L N 1.566 122.949 121.223 0.266 0.000 2.283 13 L HA 0.600 4.941 4.340 0.001 0.000 0.259 13 L C 0.010 177.043 176.870 0.272 0.000 1.027 13 L CA -0.834 54.146 54.840 0.233 0.000 0.828 13 L CB 2.098 44.272 42.059 0.191 0.000 1.380 13 L HN 0.408 nan 8.230 nan 0.000 0.425 14 S N 0.350 116.162 115.700 0.186 0.000 2.617 14 S HA 0.476 4.946 4.470 0.001 0.000 0.283 14 S C -2.513 172.233 174.600 0.243 0.000 1.189 14 S CA -1.159 57.125 58.200 0.140 0.000 1.036 14 S CB 1.465 64.698 63.200 0.056 0.000 1.014 14 S HN 0.299 nan 8.310 nan 0.000 0.522 15 P HA 0.206 nan 4.420 nan 0.000 0.266 15 P C 0.957 178.328 177.300 0.119 0.000 1.195 15 P CA 0.974 64.228 63.100 0.257 0.000 0.768 15 P CB 0.274 32.059 31.700 0.142 0.000 0.838 16 G N 1.289 110.136 108.800 0.079 0.000 2.225 16 G HA2 -0.227 3.734 3.960 0.001 0.000 0.254 16 G HA3 -0.227 3.734 3.960 0.001 0.000 0.254 16 G C 0.120 175.016 174.900 -0.007 0.000 0.988 16 G CA -0.213 44.898 45.100 0.017 0.000 0.625 16 G HN 0.556 nan 8.290 nan 0.000 0.527 17 E N 0.226 120.431 120.200 0.009 0.000 2.345 17 E HA 0.491 4.842 4.350 0.001 0.000 0.259 17 E C 0.571 177.132 176.600 -0.064 0.000 1.117 17 E CA -0.761 55.631 56.400 -0.014 0.000 0.913 17 E CB 1.019 30.729 29.700 0.016 0.000 1.057 17 E HN 0.365 nan 8.360 nan 0.000 0.432 18 R N 0.227 120.685 120.500 -0.070 0.000 2.490 18 R HA 0.487 4.828 4.340 0.001 0.000 0.278 18 R C -1.299 174.933 176.300 -0.113 0.000 1.069 18 R CA -0.105 55.931 56.100 -0.107 0.000 1.080 18 R CB 0.825 31.072 30.300 -0.088 0.000 1.030 18 R HN 0.518 nan 8.270 nan 0.000 0.491 19 A N 1.880 124.603 122.820 -0.161 0.000 2.422 19 A HA 0.484 4.804 4.320 0.001 0.000 0.302 19 A C -1.141 176.334 177.584 -0.183 0.000 1.041 19 A CA -0.705 51.233 52.037 -0.164 0.000 0.708 19 A CB 1.791 20.660 19.000 -0.218 0.000 1.257 19 A HN 0.771 nan 8.150 nan 0.000 0.414 20 T N 0.265 114.736 114.554 -0.140 0.000 2.840 20 T HA 0.651 5.001 4.350 0.001 0.000 0.287 20 T C -0.978 173.653 174.700 -0.114 0.000 0.991 20 T CA -0.512 61.504 62.100 -0.140 0.000 0.964 20 T CB 0.618 69.434 68.868 -0.086 0.000 0.954 20 T HN 0.329 nan 8.240 nan 0.000 0.438 21 L N 2.730 123.852 121.223 -0.170 0.000 2.322 21 L HA 0.702 5.042 4.340 0.001 0.000 0.281 21 L C 0.505 177.425 176.870 0.083 0.000 1.014 21 L CA -0.408 54.391 54.840 -0.069 0.000 0.815 21 L CB 1.948 43.916 42.059 -0.150 0.000 1.247 21 L HN 0.866 nan 8.230 nan 0.000 0.421 22 S N 1.998 117.815 115.700 0.196 0.000 2.578 22 S HA 0.622 5.092 4.470 0.001 0.000 0.283 22 S C -0.779 174.053 174.600 0.387 0.000 1.195 22 S CA -0.459 57.907 58.200 0.277 0.000 1.050 22 S CB 0.920 64.216 63.200 0.161 0.000 1.012 22 S HN 0.772 nan 8.310 nan 0.000 0.511 23 c N 6.691 125.530 118.600 0.398 0.000 2.442 23 c HA 0.630 5.200 4.570 0.001 0.000 0.335 23 c C -0.910 173.329 174.090 0.249 0.000 1.134 23 c CA -0.670 55.815 56.329 0.261 0.000 1.344 23 c CB 0.048 42.597 42.510 0.067 0.000 1.956 23 c HN 0.920 nan 8.230 nan 0.000 0.438 24 R N 3.784 124.385 120.500 0.169 0.000 2.338 24 R HA 0.708 5.048 4.340 0.001 0.000 0.317 24 R C -0.059 176.314 176.300 0.122 0.000 0.968 24 R CA -0.047 56.137 56.100 0.141 0.000 0.849 24 R CB 1.862 32.218 30.300 0.094 0.000 1.128 24 R HN 0.875 nan 8.270 nan 0.000 0.448 25 A N 1.309 124.211 122.820 0.137 0.000 2.306 25 A HA 0.257 4.578 4.320 0.001 0.000 0.314 25 A C 0.986 178.610 177.584 0.067 0.000 1.164 25 A CA -0.469 51.629 52.037 0.102 0.000 0.822 25 A CB 0.739 19.823 19.000 0.140 0.000 1.130 25 A HN 0.792 nan 8.150 nan 0.000 0.496 26 S N 1.245 116.974 115.700 0.048 0.000 2.595 26 S HA -0.008 4.463 4.470 0.001 0.000 0.235 26 S C 0.901 175.519 174.600 0.029 0.000 0.974 26 S CA 0.743 58.964 58.200 0.035 0.000 0.942 26 S CB -0.465 62.752 63.200 0.029 0.000 0.766 26 S HN 0.779 nan 8.310 nan 0.000 0.536 27 S N 1.203 116.924 115.700 0.034 0.000 2.528 27 S HA 0.365 4.836 4.470 0.001 0.000 0.277 27 S C -0.176 174.456 174.600 0.054 0.000 1.297 27 S CA -0.617 57.610 58.200 0.047 0.000 1.052 27 S CB 0.568 63.782 63.200 0.024 0.000 0.917 27 S HN 0.265 nan 8.310 nan 0.000 0.492 28 V N 5.704 125.682 119.914 0.107 0.000 2.408 28 V HA 0.361 4.482 4.120 0.001 0.000 0.267 28 V C 1.315 177.416 176.094 0.012 0.000 1.047 28 V CA -0.452 61.877 62.300 0.047 0.000 0.937 28 V CB 0.487 32.338 31.823 0.048 0.000 0.999 28 V HN 1.023 nan 8.190 nan 0.000 0.472 29 G N 4.370 113.148 108.800 -0.037 0.000 2.225 29 G HA2 0.050 4.011 3.960 0.001 0.000 0.245 29 G HA3 0.050 4.011 3.960 0.001 0.000 0.245 29 G C 0.630 175.489 174.900 -0.068 0.000 1.249 29 G CA -0.036 45.039 45.100 -0.042 0.000 0.919 29 G HN 0.910 nan 8.290 nan 0.000 0.486 30 N N 1.292 119.974 118.700 -0.031 0.000 2.693 30 N HA -0.239 4.502 4.740 0.001 0.000 0.249 30 N C 0.613 176.100 175.510 -0.039 0.000 1.119 30 N CA 1.357 54.390 53.050 -0.029 0.000 0.717 30 N CB -1.355 37.109 38.487 -0.039 0.000 1.071 30 N HN 0.955 nan 8.380 nan 0.000 0.555 31 N N -1.239 117.460 118.700 -0.001 0.000 2.721 31 N HA -0.209 4.531 4.740 0.001 0.000 0.249 31 N C -0.964 174.438 175.510 -0.180 0.000 1.072 31 N CA 0.508 53.581 53.050 0.039 0.000 0.710 31 N CB -0.283 38.283 38.487 0.131 0.000 0.993 31 N HN 0.237 nan 8.380 nan 0.000 0.547 32 K N 1.309 121.480 120.400 -0.381 0.000 2.155 32 K HA 0.167 4.488 4.320 0.001 0.000 0.240 32 K C -0.326 175.726 176.600 -0.914 0.000 1.193 32 K CA 0.112 55.877 56.287 -0.869 0.000 1.104 32 K CB 0.233 32.033 32.500 -1.166 0.000 1.558 32 K HN 0.247 nan 8.250 nan 0.000 0.313 33 L N 1.546 122.447 121.223 -0.538 0.000 2.381 33 L HA 0.575 4.916 4.340 0.001 0.000 0.274 33 L C -1.004 175.769 176.870 -0.162 0.000 0.988 33 L CA -0.399 54.137 54.840 -0.508 0.000 0.824 33 L CB 1.702 43.087 42.059 -1.123 0.000 1.263 33 L HN 0.414 nan 8.230 nan 0.000 0.410 34 A N 4.359 127.132 122.820 -0.078 0.000 2.354 34 A HA 0.841 5.161 4.320 0.001 0.000 0.321 34 A C -2.048 175.379 177.584 -0.261 0.000 1.125 34 A CA -0.513 51.489 52.037 -0.059 0.000 0.799 34 A CB 1.115 20.098 19.000 -0.029 0.000 1.293 34 A HN 0.738 nan 8.150 nan 0.000 0.452 35 W N -0.225 120.970 121.300 -0.175 0.000 2.785 35 W HA 0.662 5.323 4.660 0.001 0.000 0.333 35 W C -1.344 175.042 176.519 -0.221 0.000 1.062 35 W CA 0.054 57.381 57.345 -0.030 0.000 1.233 35 W CB 1.658 31.139 29.460 0.035 0.000 1.413 35 W HN 0.617 nan 8.180 nan 0.000 0.489 36 Y N 1.012 121.586 120.300 0.456 0.000 2.536 36 Y HA 0.435 4.986 4.550 0.001 0.000 0.347 36 Y C -0.078 175.970 175.900 0.247 0.000 1.000 36 Y CA -1.403 56.875 58.100 0.297 0.000 1.051 36 Y CB 2.164 40.785 38.460 0.267 0.000 1.259 36 Y HN 0.310 nan 8.280 nan 0.000 0.468 37 Q N 2.171 122.093 119.800 0.204 0.000 2.342 37 Q HA 0.479 4.820 4.340 0.001 0.000 0.267 37 Q C -1.623 174.355 176.000 -0.037 0.000 1.038 37 Q CA -0.884 54.834 55.803 -0.141 0.000 0.832 37 Q CB 2.165 30.752 28.738 -0.251 0.000 1.323 37 Q HN 0.812 nan 8.270 nan 0.000 0.448 38 Q N 3.208 122.946 119.800 -0.102 0.000 2.271 38 Q HA 0.417 4.757 4.340 0.001 0.000 0.268 38 Q C -1.528 174.450 176.000 -0.037 0.000 1.021 38 Q CA -0.535 55.267 55.803 -0.001 0.000 0.802 38 Q CB 1.713 30.526 28.738 0.124 0.000 1.282 38 Q HN 0.650 nan 8.270 nan 0.000 0.431 39 R N 3.252 123.744 120.500 -0.015 0.000 2.598 39 R HA 0.509 4.850 4.340 0.001 0.000 0.279 39 R C -2.432 173.879 176.300 0.019 0.000 0.984 39 R CA -1.988 54.115 56.100 0.004 0.000 0.999 39 R CB 0.858 31.166 30.300 0.013 0.000 1.114 39 R HN 0.444 nan 8.270 nan 0.000 0.493 40 P HA -0.053 nan 4.420 nan 0.000 0.262 40 P C 0.394 177.706 177.300 0.019 0.000 1.182 40 P CA 1.094 64.213 63.100 0.031 0.000 0.761 40 P CB 0.461 32.184 31.700 0.039 0.000 0.795 41 G N 1.622 110.430 108.800 0.013 0.000 2.155 41 G HA2 -0.260 3.700 3.960 0.001 0.000 0.257 41 G HA3 -0.260 3.700 3.960 0.001 0.000 0.257 41 G C -0.027 174.873 174.900 -0.000 0.000 0.983 41 G CA -0.101 45.002 45.100 0.005 0.000 0.676 41 G HN 0.590 nan 8.290 nan 0.000 0.528 42 Q N -0.774 119.026 119.800 -0.000 0.000 2.458 42 Q HA 0.746 5.087 4.340 0.001 0.000 0.282 42 Q C 0.175 176.166 176.000 -0.014 0.000 1.106 42 Q CA -0.433 55.368 55.803 -0.004 0.000 0.814 42 Q CB 2.038 30.778 28.738 0.003 0.000 1.425 42 Q HN 0.690 nan 8.270 nan 0.000 0.437 43 A N 1.604 124.414 122.820 -0.018 0.000 2.332 43 A HA 0.561 4.881 4.320 0.001 0.000 0.258 43 A C -2.262 175.311 177.584 -0.018 0.000 1.087 43 A CA -1.055 50.962 52.037 -0.034 0.000 0.802 43 A CB -0.354 18.627 19.000 -0.032 0.000 1.042 43 A HN 0.390 nan 8.150 nan 0.000 0.489 44 P HA 0.296 nan 4.420 nan 0.000 0.270 44 P C -0.484 176.873 177.300 0.096 0.000 1.223 44 P CA -0.074 63.038 63.100 0.020 0.000 0.785 44 P CB 0.417 32.061 31.700 -0.093 0.000 0.923 45 R N 2.002 122.604 120.500 0.170 0.000 2.513 45 R HA 0.446 4.786 4.340 0.001 0.000 0.301 45 R C -1.174 175.256 176.300 0.216 0.000 0.968 45 R CA -1.035 55.156 56.100 0.152 0.000 0.872 45 R CB 0.731 31.063 30.300 0.053 0.000 1.177 45 R HN 0.325 nan 8.270 nan 0.000 0.444 46 L N 5.641 126.968 121.223 0.173 0.000 2.410 46 L HA 0.166 4.507 4.340 0.001 0.000 0.273 46 L C -0.196 176.630 176.870 -0.074 0.000 1.144 46 L CA 0.606 55.411 54.840 -0.059 0.000 0.863 46 L CB 0.788 42.821 42.059 -0.043 0.000 1.140 46 L HN 0.861 nan 8.230 nan 0.000 0.463 47 L N 5.212 126.362 121.223 -0.122 0.000 2.445 47 L HA 0.331 4.671 4.340 0.001 0.000 0.207 47 L C -0.059 176.806 176.870 -0.008 0.000 1.053 47 L CA 0.015 54.794 54.840 -0.102 0.000 0.841 47 L CB 0.204 42.151 42.059 -0.187 0.000 1.074 47 L HN 0.442 nan 8.230 nan 0.000 0.479 48 I N -0.536 120.060 120.570 0.044 0.000 2.722 48 I HA 0.307 4.478 4.170 0.001 0.000 0.295 48 I C -1.240 174.967 176.117 0.150 0.000 1.161 48 I CA -0.647 60.715 61.300 0.104 0.000 1.032 48 I CB 2.076 40.193 38.000 0.195 0.000 1.244 48 I HN -0.004 nan 8.210 nan 0.000 0.421 49 Y N 0.535 120.867 120.300 0.053 0.000 2.581 49 Y HA 0.732 5.282 4.550 0.001 0.000 0.345 49 Y C 0.688 176.658 175.900 0.116 0.000 1.036 49 Y CA -1.135 57.014 58.100 0.082 0.000 1.042 49 Y CB 1.432 39.923 38.460 0.051 0.000 1.289 49 Y HN 0.801 nan 8.280 nan 0.000 0.471 50 G N 0.816 109.770 108.800 0.256 0.000 2.283 50 G HA2 0.043 4.003 3.960 0.001 0.000 0.280 50 G HA3 0.043 4.003 3.960 0.001 0.000 0.280 50 G C 0.980 175.880 174.900 -0.000 0.000 1.029 50 G CA 1.474 46.620 45.100 0.077 0.000 0.840 50 G HN 2.371 nan 8.290 nan 0.000 0.505 51 A N -2.533 120.301 122.820 0.023 0.000 3.292 51 A HA -0.155 4.166 4.320 0.001 0.000 0.241 51 A C 2.298 179.971 177.584 0.148 0.000 0.569 51 A CA 3.255 55.366 52.037 0.123 0.000 1.149 51 A CB -1.790 17.357 19.000 0.244 0.000 1.321 51 A HN 2.448 nan 8.150 nan 0.000 0.679 52 S N -2.107 113.606 115.700 0.022 0.000 2.817 52 S HA 0.524 4.994 4.470 0.001 0.000 0.262 52 S C 0.298 174.824 174.600 -0.123 0.000 1.051 52 S CA 0.920 59.112 58.200 -0.012 0.000 1.185 52 S CB 0.130 63.334 63.200 0.008 0.000 1.152 52 S HN 1.008 nan 8.310 nan 0.000 0.653 53 S N 2.395 117.906 115.700 -0.316 0.000 2.545 53 S HA 0.479 4.949 4.470 0.001 0.000 0.275 53 S C -0.225 174.125 174.600 -0.417 0.000 1.299 53 S CA -0.545 57.347 58.200 -0.514 0.000 1.048 53 S CB 0.963 63.493 63.200 -1.115 0.000 0.938 53 S HN 0.486 nan 8.310 nan 0.000 0.496 54 R N 3.528 123.931 120.500 -0.161 0.000 2.310 54 R HA 0.362 4.702 4.340 0.001 0.000 0.324 54 R C -2.542 173.826 176.300 0.113 0.000 0.955 54 R CA -1.899 54.203 56.100 0.003 0.000 0.830 54 R CB 0.722 31.037 30.300 0.025 0.000 1.154 54 R HN 0.399 nan 8.270 nan 0.000 0.458 55 P HA -0.029 nan 4.420 nan 0.000 0.269 55 P C -0.496 176.872 177.300 0.113 0.000 1.215 55 P CA -0.208 63.019 63.100 0.212 0.000 0.780 55 P CB 1.098 32.901 31.700 0.171 0.000 0.898 56 S N 0.145 115.900 115.700 0.091 0.000 2.549 56 S HA 0.352 4.822 4.470 0.001 0.000 0.286 56 S C 1.432 176.064 174.600 0.054 0.000 1.314 56 S CA 1.102 59.341 58.200 0.064 0.000 1.062 56 S CB -0.972 62.259 63.200 0.051 0.000 0.865 56 S HN 0.901 nan 8.310 nan 0.000 0.498 57 G N 2.837 111.668 108.800 0.051 0.000 2.254 57 G HA2 -0.222 3.738 3.960 0.001 0.000 0.225 57 G HA3 -0.222 3.738 3.960 0.001 0.000 0.225 57 G C 0.053 174.987 174.900 0.057 0.000 1.003 57 G CA -0.023 45.105 45.100 0.048 0.000 0.622 57 G HN 1.004 nan 8.290 nan 0.000 0.507 58 V N 2.567 122.519 119.914 0.063 0.000 2.530 58 V HA 0.628 4.749 4.120 0.001 0.000 0.282 58 V C 1.234 177.405 176.094 0.129 0.000 1.048 58 V CA -0.123 62.220 62.300 0.073 0.000 0.997 58 V CB 1.101 32.949 31.823 0.042 0.000 0.987 58 V HN 1.257 nan 8.190 nan 0.000 0.477 59 A N 3.808 126.750 122.820 0.203 0.000 2.565 59 A HA 0.106 4.427 4.320 0.001 0.000 0.237 59 A C 1.122 178.833 177.584 0.211 0.000 1.053 59 A CA 0.161 52.326 52.037 0.213 0.000 0.755 59 A CB -0.059 19.097 19.000 0.260 0.000 0.980 59 A HN 1.039 nan 8.150 nan 0.000 0.506 60 D N 1.875 122.334 120.400 0.098 0.000 2.371 60 D HA -0.150 4.490 4.640 0.001 0.000 0.234 60 D C 1.239 177.540 176.300 0.001 0.000 1.049 60 D CA 0.739 54.774 54.000 0.059 0.000 0.907 60 D CB -0.221 40.596 40.800 0.028 0.000 0.891 60 D HN 0.767 nan 8.370 nan 0.000 0.531 61 R N -0.816 119.647 120.500 -0.062 0.000 2.299 61 R HA 0.123 4.463 4.340 0.001 0.000 0.197 61 R C -0.277 175.813 176.300 -0.350 0.000 0.971 61 R CA -0.011 55.953 56.100 -0.227 0.000 1.030 61 R CB -0.433 29.672 30.300 -0.324 0.000 0.932 61 R HN 0.014 nan 8.270 nan 0.000 0.477 62 F N 1.942 121.847 119.950 -0.075 0.000 2.415 62 F HA 0.354 4.881 4.527 0.001 0.000 0.348 62 F C 0.274 176.009 175.800 -0.107 0.000 1.119 62 F CA -0.502 57.432 58.000 -0.110 0.000 1.069 62 F CB 1.824 40.779 39.000 -0.074 0.000 1.124 62 F HN 0.049 nan 8.300 nan 0.000 0.472 63 S N 1.479 117.191 115.700 0.021 0.000 2.546 63 S HA 0.906 5.376 4.470 0.001 0.000 0.274 63 S C -0.676 173.881 174.600 -0.072 0.000 1.121 63 S CA -0.875 57.313 58.200 -0.020 0.000 0.887 63 S CB 1.730 64.906 63.200 -0.040 0.000 1.094 63 S HN 0.891 nan 8.310 nan 0.000 0.474 64 G N 0.584 109.368 108.800 -0.027 0.000 2.448 64 G HA2 0.738 4.699 3.960 0.001 0.000 0.324 64 G HA3 0.738 4.699 3.960 0.001 0.000 0.324 64 G C -0.603 174.343 174.900 0.076 0.000 1.203 64 G CA -0.523 44.588 45.100 0.018 0.000 0.954 64 G HN 1.556 nan 8.290 nan 0.000 0.480 65 S N -0.594 115.190 115.700 0.141 0.000 2.656 65 S HA 0.947 5.418 4.470 0.001 0.000 0.273 65 S C -0.017 174.695 174.600 0.187 0.000 1.168 65 S CA 0.019 58.292 58.200 0.122 0.000 0.817 65 S CB 1.598 64.823 63.200 0.043 0.000 1.146 65 S HN 2.638 nan 8.310 nan 0.000 0.475 66 G N 0.034 108.875 108.800 0.068 0.000 2.541 66 G HA2 0.442 4.402 3.960 0.001 0.000 0.686 66 G HA3 0.442 4.402 3.960 0.001 0.000 0.686 66 G C -0.473 174.302 174.900 -0.208 0.000 1.286 66 G CA 0.103 45.136 45.100 -0.113 0.000 0.894 66 G HN 2.429 nan 8.290 nan 0.000 0.575 67 S N -1.395 113.945 115.700 -0.601 0.000 2.615 67 S HA 0.959 5.429 4.470 0.001 0.000 0.268 67 S C 1.217 175.475 174.600 -0.570 0.000 1.146 67 S CA 0.669 58.615 58.200 -0.423 0.000 0.818 67 S CB 1.216 64.352 63.200 -0.106 0.000 1.111 67 S HN 3.104 nan 8.310 nan 0.000 0.465 68 G N 1.404 110.096 108.800 -0.180 0.000 2.846 68 G HA2 -0.332 3.628 3.960 0.001 0.000 0.317 68 G HA3 -0.332 3.628 3.960 0.001 0.000 0.317 68 G C 0.809 175.681 174.900 -0.047 0.000 1.210 68 G CA 1.626 46.670 45.100 -0.093 0.000 0.972 68 G HN 2.338 nan 8.290 nan 0.000 0.567 69 T N -2.542 111.924 114.554 -0.148 0.000 3.111 69 T HA 0.486 4.836 4.350 0.001 0.000 0.284 69 T C -0.142 174.498 174.700 -0.100 0.000 0.983 69 T CA 1.120 63.215 62.100 -0.010 0.000 0.900 69 T CB 0.846 69.723 68.868 0.014 0.000 1.132 69 T HN 0.592 nan 8.240 nan 0.000 0.531 70 D N 0.689 120.831 120.400 -0.430 0.000 2.440 70 D HA 0.517 5.158 4.640 0.001 0.000 0.252 70 D C -1.383 174.598 176.300 -0.530 0.000 1.180 70 D CA -0.655 53.162 54.000 -0.304 0.000 0.894 70 D CB 0.391 41.075 40.800 -0.193 0.000 1.111 70 D HN 0.194 nan 8.370 nan 0.000 0.544 71 F N 0.937 120.960 119.950 0.121 0.000 2.561 71 F HA 0.628 5.155 4.527 0.001 0.000 0.321 71 F C 0.576 176.566 175.800 0.317 0.000 1.065 71 F CA -0.617 57.508 58.000 0.209 0.000 0.934 71 F CB 2.541 41.674 39.000 0.222 0.000 1.215 71 F HN -0.062 nan 8.300 nan 0.000 0.471 72 T N 2.904 117.744 114.554 0.476 0.000 2.952 72 T HA 0.496 4.846 4.350 0.001 0.000 0.305 72 T C -1.697 172.966 174.700 -0.063 0.000 1.064 72 T CA -0.492 61.746 62.100 0.230 0.000 1.008 72 T CB 1.836 70.747 68.868 0.071 0.000 1.078 72 T HN 0.449 nan 8.240 nan 0.000 0.459 73 L N 2.965 123.839 121.223 -0.582 0.000 2.296 73 L HA 0.739 5.080 4.340 0.001 0.000 0.286 73 L C -0.467 176.102 176.870 -0.502 0.000 1.023 73 L CA 0.240 54.517 54.840 -0.937 0.000 0.812 73 L CB 1.410 42.339 42.059 -1.884 0.000 1.223 73 L HN 0.643 nan 8.230 nan 0.000 0.421 74 T N 6.452 120.809 114.554 -0.328 0.000 2.807 74 T HA 0.602 4.952 4.350 0.001 0.000 0.279 74 T C -0.251 174.290 174.700 -0.266 0.000 0.993 74 T CA -0.123 61.827 62.100 -0.250 0.000 0.970 74 T CB 0.962 69.729 68.868 -0.168 0.000 0.950 74 T HN 0.440 nan 8.240 nan 0.000 0.441 75 I N 2.998 123.374 120.570 -0.322 0.000 2.390 75 I HA 0.175 4.346 4.170 0.001 0.000 0.283 75 I C 1.642 177.555 176.117 -0.341 0.000 1.016 75 I CA -0.582 60.441 61.300 -0.463 0.000 1.151 75 I CB 1.653 39.327 38.000 -0.544 0.000 1.293 75 I HN 0.777 nan 8.210 nan 0.000 0.458 76 S N 5.472 120.991 115.700 -0.302 0.000 2.374 76 S HA -0.167 4.304 4.470 0.001 0.000 0.227 76 S C 1.054 175.544 174.600 -0.183 0.000 1.037 76 S CA 0.910 58.988 58.200 -0.204 0.000 1.024 76 S CB 0.026 63.126 63.200 -0.167 0.000 0.861 76 S HN 0.747 nan 8.310 nan 0.000 0.456 77 R N -0.087 120.280 120.500 -0.221 0.000 2.518 77 R HA 0.418 4.758 4.340 0.001 0.000 0.287 77 R C -1.745 174.436 176.300 -0.198 0.000 1.135 77 R CA -0.594 55.408 56.100 -0.164 0.000 0.967 77 R CB 0.828 31.060 30.300 -0.113 0.000 1.212 77 R HN 0.308 nan 8.270 nan 0.000 0.422 78 L N 4.433 125.549 121.223 -0.179 0.000 2.477 78 L HA 0.155 4.495 4.340 0.001 0.000 0.272 78 L C 0.535 177.366 176.870 -0.064 0.000 1.157 78 L CA 0.315 55.027 54.840 -0.214 0.000 0.889 78 L CB 0.490 42.370 42.059 -0.298 0.000 1.158 78 L HN 0.487 nan 8.230 nan 0.000 0.473 79 E N 4.782 124.947 120.200 -0.058 0.000 2.250 79 E HA 0.235 4.585 4.350 0.001 0.000 0.265 79 E C -1.644 175.068 176.600 0.185 0.000 1.033 79 E CA -2.018 54.415 56.400 0.056 0.000 0.888 79 E CB 1.044 30.764 29.700 0.033 0.000 1.151 79 E HN 0.247 nan 8.360 nan 0.000 0.412 80 P HA -0.205 nan 4.420 nan 0.000 0.216 80 P C 1.001 178.490 177.300 0.315 0.000 1.150 80 P CA 1.511 64.785 63.100 0.291 0.000 0.843 80 P CB 0.266 32.048 31.700 0.136 0.000 0.787 81 E N -0.923 119.397 120.200 0.199 0.000 2.482 81 E HA -0.123 4.227 4.350 0.001 0.000 0.196 81 E C 0.520 177.238 176.600 0.195 0.000 1.047 81 E CA 0.893 57.399 56.400 0.177 0.000 0.869 81 E CB -0.789 28.989 29.700 0.131 0.000 0.836 81 E HN 0.272 nan 8.360 nan 0.000 0.520 82 D N 0.437 120.939 120.400 0.170 0.000 2.355 82 D HA 0.031 4.671 4.640 0.001 0.000 0.218 82 D C -0.323 176.009 176.300 0.053 0.000 1.004 82 D CA 0.182 54.273 54.000 0.152 0.000 0.880 82 D CB -0.276 40.514 40.800 -0.016 0.000 0.911 82 D HN 0.146 nan 8.370 nan 0.000 0.528 83 F N 1.124 121.182 119.950 0.179 0.000 2.434 83 F HA 0.436 4.963 4.527 0.001 0.000 0.358 83 F C 0.906 176.777 175.800 0.118 0.000 1.136 83 F CA -0.256 57.841 58.000 0.161 0.000 1.157 83 F CB 0.515 39.574 39.000 0.098 0.000 1.167 83 F HN -0.157 nan 8.300 nan 0.000 0.539 84 A N 1.903 124.843 122.820 0.201 0.000 2.573 84 A HA 0.768 5.088 4.320 0.001 0.000 0.310 84 A C -1.636 175.897 177.584 -0.084 0.000 1.142 84 A CA -0.749 51.297 52.037 0.015 0.000 0.620 84 A CB 0.515 19.436 19.000 -0.130 0.000 1.382 84 A HN 0.171 nan 8.150 nan 0.000 0.545 85 V N 0.298 120.076 119.914 -0.226 0.000 2.532 85 V HA 0.571 4.691 4.120 0.001 0.000 0.295 85 V C -1.333 174.474 176.094 -0.479 0.000 1.041 85 V CA -0.164 61.992 62.300 -0.239 0.000 0.926 85 V CB 0.999 32.704 31.823 -0.197 0.000 0.992 85 V HN 0.642 nan 8.190 nan 0.000 0.457 86 Y N 3.199 123.435 120.300 -0.106 0.000 2.350 86 Y HA 0.645 5.196 4.550 0.001 0.000 0.338 86 Y C -0.655 175.259 175.900 0.024 0.000 0.961 86 Y CA -0.633 57.512 58.100 0.075 0.000 1.100 86 Y CB 1.681 40.247 38.460 0.177 0.000 1.179 86 Y HN 0.521 nan 8.280 nan 0.000 0.454 87 Y N 1.927 122.510 120.300 0.471 0.000 2.393 87 Y HA 0.565 5.115 4.550 0.001 0.000 0.341 87 Y C 0.189 176.303 175.900 0.357 0.000 0.988 87 Y CA -1.356 56.972 58.100 0.380 0.000 1.078 87 Y CB 1.378 40.011 38.460 0.288 0.000 1.203 87 Y HN 0.737 nan 8.280 nan 0.000 0.453 88 c N 1.728 120.435 118.600 0.179 0.000 2.358 88 c HA 0.841 5.412 4.570 0.001 0.000 0.354 88 c C -0.616 173.443 174.090 -0.052 0.000 1.183 88 c CA -0.705 55.397 56.329 -0.378 0.000 2.150 88 c CB 1.305 43.175 42.510 -1.066 0.000 2.361 88 c HN 0.894 nan 8.230 nan 0.000 0.535 89 Q N 1.306 120.981 119.800 -0.209 0.000 2.309 89 Q HA 0.509 4.849 4.340 0.001 0.000 0.273 89 Q C -1.678 174.185 176.000 -0.228 0.000 1.040 89 Q CA -0.101 55.517 55.803 -0.309 0.000 0.834 89 Q CB 2.248 30.694 28.738 -0.487 0.000 1.345 89 Q HN 0.957 nan 8.270 nan 0.000 0.414 90 Q N 1.944 121.608 119.800 -0.225 0.000 2.309 90 Q HA 0.437 4.777 4.340 0.001 0.000 0.264 90 Q C -1.322 174.651 176.000 -0.046 0.000 1.008 90 Q CA -0.445 55.245 55.803 -0.189 0.000 0.853 90 Q CB 0.976 29.582 28.738 -0.218 0.000 1.314 90 Q HN 0.659 nan 8.270 nan 0.000 0.448 91 Y N -0.270 119.925 120.300 -0.175 0.000 2.685 91 Y HA 0.625 5.175 4.550 0.001 0.000 0.257 91 Y C 0.814 176.665 175.900 -0.082 0.000 1.053 91 Y CA -0.927 57.097 58.100 -0.126 0.000 1.106 91 Y CB 0.157 38.550 38.460 -0.112 0.000 1.193 91 Y HN 0.711 nan 8.280 nan 0.000 0.602 92 G N 0.625 109.289 108.800 -0.226 0.000 2.712 92 G HA2 0.145 4.105 3.960 0.001 0.000 0.212 92 G HA3 0.145 4.105 3.960 0.001 0.000 0.212 92 G C 0.278 175.131 174.900 -0.079 0.000 1.142 92 G CA 0.436 45.424 45.100 -0.186 0.000 0.789 92 G HN 0.534 nan 8.290 nan 0.000 0.535 93 Q N -1.935 117.838 119.800 -0.046 0.000 2.501 93 Q HA 0.499 4.839 4.340 0.001 0.000 0.288 93 Q C 0.382 176.381 176.000 -0.002 0.000 1.051 93 Q CA -0.567 55.224 55.803 -0.019 0.000 0.788 93 Q CB 1.118 29.844 28.738 -0.020 0.000 1.469 93 Q HN -0.086 nan 8.270 nan 0.000 0.416 94 S N -0.011 115.691 115.700 0.002 0.000 2.387 94 S HA -0.144 4.326 4.470 0.001 0.000 0.230 94 S C 0.815 175.416 174.600 0.002 0.000 1.035 94 S CA 1.148 59.351 58.200 0.006 0.000 1.014 94 S CB -0.263 62.939 63.200 0.004 0.000 0.836 94 S HN 0.512 nan 8.310 nan 0.000 0.466 95 L N 2.510 123.731 121.223 -0.004 0.000 2.312 95 L HA 0.414 4.754 4.340 0.001 0.000 0.287 95 L C 0.105 176.964 176.870 -0.018 0.000 1.091 95 L CA -0.163 54.673 54.840 -0.007 0.000 0.846 95 L CB 0.165 42.221 42.059 -0.005 0.000 1.219 95 L HN -0.060 nan 8.230 nan 0.000 0.439 96 S N 3.513 119.197 115.700 -0.027 0.000 2.565 96 S HA 0.740 5.211 4.470 0.001 0.000 0.274 96 S C 0.056 174.599 174.600 -0.094 0.000 1.309 96 S CA 0.067 58.226 58.200 -0.069 0.000 1.043 96 S CB 0.250 63.395 63.200 -0.092 0.000 0.939 96 S HN 0.860 nan 8.310 nan 0.000 0.504 97 T N 1.743 116.208 114.554 -0.148 0.000 2.903 97 T HA 0.713 5.064 4.350 0.001 0.000 0.299 97 T C -0.990 173.589 174.700 -0.201 0.000 1.093 97 T CA -0.659 61.386 62.100 -0.091 0.000 1.002 97 T CB 0.838 69.694 68.868 -0.020 0.000 1.127 97 T HN 0.385 nan 8.240 nan 0.000 0.488 98 F N 0.208 120.145 119.950 -0.022 0.000 2.507 98 F HA 0.713 5.240 4.527 0.001 0.000 0.327 98 F C 1.198 177.019 175.800 0.035 0.000 1.068 98 F CA -0.437 57.558 58.000 -0.009 0.000 0.965 98 F CB 1.889 40.850 39.000 -0.065 0.000 1.192 98 F HN 1.026 nan 8.300 nan 0.000 0.476 99 G N 0.415 109.392 108.800 0.294 0.000 2.580 99 G HA2 0.211 4.172 3.960 0.001 0.000 0.278 99 G HA3 0.211 4.172 3.960 0.001 0.000 0.278 99 G C 0.200 175.287 174.900 0.312 0.000 1.212 99 G CA -0.397 44.835 45.100 0.220 0.000 0.939 99 G HN 0.529 nan 8.290 nan 0.000 0.513 100 Q N -0.335 119.602 119.800 0.229 0.000 2.472 100 Q HA 0.183 4.523 4.340 0.001 0.000 0.208 100 Q C 1.291 177.429 176.000 0.231 0.000 0.958 100 Q CA 0.783 56.727 55.803 0.234 0.000 0.932 100 Q CB -0.062 28.762 28.738 0.144 0.000 1.007 100 Q HN 1.186 nan 8.270 nan 0.000 0.508 101 G N 0.374 109.253 108.800 0.131 0.000 2.692 101 G HA2 -0.158 3.802 3.960 0.001 0.000 0.686 101 G HA3 -0.158 3.802 3.960 0.001 0.000 0.686 101 G C -0.729 174.123 174.900 -0.080 0.000 1.243 101 G CA -0.422 44.523 45.100 -0.258 0.000 0.782 101 G HN 0.061 nan 8.290 nan 0.000 0.625 102 T N 1.915 116.447 114.554 -0.037 0.000 2.840 102 T HA 0.519 4.870 4.350 0.001 0.000 0.287 102 T C 0.171 174.933 174.700 0.104 0.000 0.991 102 T CA -0.591 61.557 62.100 0.079 0.000 0.964 102 T CB 1.564 70.528 68.868 0.159 0.000 0.954 102 T HN 0.712 nan 8.240 nan 0.000 0.438 103 K N 3.423 123.880 120.400 0.095 0.000 2.248 103 K HA 0.503 4.823 4.320 0.001 0.000 0.281 103 K C -0.816 175.905 176.600 0.201 0.000 1.054 103 K CA -0.497 55.870 56.287 0.133 0.000 0.903 103 K CB 0.600 33.167 32.500 0.113 0.000 1.077 103 K HN 0.324 nan 8.250 nan 0.000 0.474 104 V N 5.662 125.736 119.914 0.268 0.000 2.348 104 V HA 0.163 4.284 4.120 0.001 0.000 0.270 104 V C -0.227 176.127 176.094 0.432 0.000 1.037 104 V CA -0.518 61.947 62.300 0.276 0.000 0.872 104 V CB 0.739 32.673 31.823 0.185 0.000 1.002 104 V HN 0.899 nan 8.190 nan 0.000 0.464 105 E N 4.059 124.530 120.200 0.451 0.000 2.299 105 E HA 0.723 5.074 4.350 0.001 0.000 0.260 105 E C -1.165 175.656 176.600 0.368 0.000 0.944 105 E CA -1.025 55.646 56.400 0.452 0.000 0.815 105 E CB 1.887 31.805 29.700 0.364 0.000 1.252 105 E HN 0.228 nan 8.360 nan 0.000 0.418 106 V N 1.595 121.459 119.914 -0.083 0.000 2.488 106 V HA 0.119 4.239 4.120 0.001 0.000 0.277 106 V C 0.286 176.285 176.094 -0.158 0.000 1.046 106 V CA -0.361 61.705 62.300 -0.391 0.000 0.986 106 V CB 0.563 31.966 31.823 -0.699 0.000 0.989 106 V HN 0.619 nan 8.190 nan 0.000 0.475 107 K N 5.578 125.931 120.400 -0.078 0.000 2.249 107 K HA 0.599 4.920 4.320 0.001 0.000 0.280 107 K C -0.004 176.413 176.600 -0.305 0.000 1.033 107 K CA -0.570 55.667 56.287 -0.083 0.000 0.946 107 K CB 0.728 33.267 32.500 0.064 0.000 1.005 107 K HN 0.888 nan 8.250 nan 0.000 0.469 108 R N 0.056 120.221 120.500 -0.559 0.000 2.810 108 R HA 0.306 4.646 4.340 0.001 0.000 0.266 108 R C -1.088 175.058 176.300 -0.257 0.000 1.061 108 R CA -0.898 54.941 56.100 -0.435 0.000 0.943 108 R CB 0.096 30.063 30.300 -0.555 0.000 1.237 108 R HN 0.574 nan 8.270 nan 0.000 0.459 109 T N -0.895 113.593 114.554 -0.111 0.000 2.900 109 T HA 0.289 4.639 4.350 0.001 0.000 0.307 109 T C 0.542 175.326 174.700 0.141 0.000 1.065 109 T CA -0.779 61.336 62.100 0.025 0.000 1.105 109 T CB 0.743 69.622 68.868 0.019 0.000 0.979 109 T HN 0.358 nan 8.240 nan 0.000 0.544 110 V N 2.040 122.082 119.914 0.213 0.000 2.673 110 V HA 0.426 4.547 4.120 0.001 0.000 0.303 110 V C 0.758 177.000 176.094 0.247 0.000 1.046 110 V CA 0.216 62.695 62.300 0.298 0.000 1.126 110 V CB -0.136 31.813 31.823 0.211 0.000 0.934 110 V HN 1.245 nan 8.190 nan 0.000 0.487 111 A N 4.761 127.773 122.820 0.320 0.000 2.385 111 A HA 0.819 5.140 4.320 0.001 0.000 0.290 111 A C -0.004 177.695 177.584 0.191 0.000 1.094 111 A CA -0.190 51.977 52.037 0.217 0.000 0.729 111 A CB 1.196 20.307 19.000 0.185 0.000 1.194 111 A HN 1.293 nan 8.150 nan 0.000 0.442 112 A N 4.278 127.167 122.820 0.114 0.000 2.407 112 A HA 0.692 5.012 4.320 0.001 0.000 0.248 112 A C -2.168 175.385 177.584 -0.052 0.000 1.082 112 A CA -1.185 50.856 52.037 0.007 0.000 0.785 112 A CB -0.285 18.739 19.000 0.040 0.000 1.020 112 A HN 0.614 nan 8.150 nan 0.000 0.489 113 P HA 0.184 nan 4.420 nan 0.000 0.275 113 P C -0.590 176.686 177.300 -0.041 0.000 1.228 113 P CA -0.139 62.940 63.100 -0.035 0.000 0.786 113 P CB 0.984 32.554 31.700 -0.218 0.000 0.927 114 S N 1.231 116.944 115.700 0.023 0.000 2.438 114 S HA 0.312 4.782 4.470 0.001 0.000 0.293 114 S C 0.173 174.647 174.600 -0.210 0.000 1.141 114 S CA -0.573 57.560 58.200 -0.111 0.000 1.080 114 S CB 0.397 63.607 63.200 0.015 0.000 0.978 114 S HN 0.190 nan 8.310 nan 0.000 0.479 115 V N 4.769 124.439 119.914 -0.407 0.000 2.472 115 V HA 0.580 4.700 4.120 0.001 0.000 0.290 115 V C -0.745 174.978 176.094 -0.618 0.000 1.037 115 V CA -0.512 61.587 62.300 -0.335 0.000 0.908 115 V CB 0.555 32.244 31.823 -0.224 0.000 0.985 115 V HN 0.745 nan 8.190 nan 0.000 0.454 116 F N 4.122 124.037 119.950 -0.059 0.000 2.556 116 F HA 0.656 5.183 4.527 0.000 0.000 0.314 116 F C -0.248 175.408 175.800 -0.240 0.000 1.106 116 F CA -0.563 57.321 58.000 -0.195 0.000 0.911 116 F CB 1.971 40.832 39.000 -0.232 0.000 1.190 116 F HN 0.322 nan 8.300 nan 0.000 0.448 117 I N 2.932 123.408 120.570 -0.156 0.000 2.509 117 I HA 0.566 4.736 4.170 0.001 0.000 0.293 117 I C -1.717 174.267 176.117 -0.220 0.000 1.020 117 I CA -0.706 60.593 61.300 -0.001 0.000 1.088 117 I CB 1.308 39.432 38.000 0.208 0.000 1.267 117 I HN 0.451 nan 8.210 nan 0.000 0.430 118 F N 7.505 127.597 119.950 0.236 0.000 2.460 118 F HA 0.547 5.075 4.527 0.000 0.000 0.341 118 F C -2.280 173.513 175.800 -0.011 0.000 1.130 118 F CA -2.197 55.848 58.000 0.075 0.000 0.962 118 F CB 1.194 40.230 39.000 0.060 0.000 1.171 118 F HN 0.259 nan 8.300 nan 0.000 0.436 119 P HA 0.152 nan 4.420 nan 0.000 0.273 119 P C -2.449 174.765 177.300 -0.143 0.000 1.250 119 P CA -1.016 61.830 63.100 -0.423 0.000 0.793 119 P CB 0.016 31.170 31.700 -0.910 0.000 1.011 120 P HA 0.035 nan 4.420 nan 0.000 0.272 120 P C -0.367 176.849 177.300 -0.140 0.000 1.223 120 P CA 0.011 62.991 63.100 -0.201 0.000 0.784 120 P CB 0.373 31.830 31.700 -0.405 0.000 0.923 121 S N 0.656 116.291 115.700 -0.108 0.000 2.603 121 S HA 0.115 4.585 4.470 0.001 0.000 0.268 121 S C 0.822 175.381 174.600 -0.068 0.000 1.317 121 S CA -0.367 57.788 58.200 -0.075 0.000 1.012 121 S CB 0.384 63.545 63.200 -0.066 0.000 0.926 121 S HN 0.317 nan 8.310 nan 0.000 0.539 122 D N 1.346 121.720 120.400 -0.043 0.000 2.178 122 D HA -0.060 4.581 4.640 0.001 0.000 0.201 122 D C 1.726 178.007 176.300 -0.032 0.000 0.980 122 D CA 1.389 55.372 54.000 -0.028 0.000 0.842 122 D CB -0.315 40.476 40.800 -0.015 0.000 0.948 122 D HN 0.754 nan 8.370 nan 0.000 0.472 123 E N 0.563 120.740 120.200 -0.037 0.000 2.077 123 E HA -0.193 4.158 4.350 0.001 0.000 0.193 123 E C 2.000 178.574 176.600 -0.043 0.000 0.989 123 E CA 0.924 57.302 56.400 -0.036 0.000 0.800 123 E CB -0.167 29.511 29.700 -0.037 0.000 0.746 123 E HN 0.341 nan 8.360 nan 0.000 0.452 124 Q N 0.345 120.109 119.800 -0.060 0.000 2.083 124 Q HA -0.112 4.229 4.340 0.001 0.000 0.198 124 Q C 2.133 178.090 176.000 -0.072 0.000 0.969 124 Q CA 0.889 56.649 55.803 -0.071 0.000 0.838 124 Q CB -0.043 28.637 28.738 -0.096 0.000 0.900 124 Q HN 0.299 nan 8.270 nan 0.000 0.436 125 L N 0.647 121.824 121.223 -0.078 0.000 2.079 125 L HA -0.228 4.112 4.340 0.001 0.000 0.210 125 L C 2.372 179.226 176.870 -0.027 0.000 1.081 125 L CA 1.444 56.248 54.840 -0.060 0.000 0.752 125 L CB -0.348 41.689 42.059 -0.037 0.000 0.896 125 L HN 0.185 nan 8.230 nan 0.000 0.433 126 K N -0.166 120.220 120.400 -0.023 0.000 2.209 126 K HA -0.131 4.189 4.320 0.001 0.000 0.204 126 K C 2.123 178.714 176.600 -0.015 0.000 1.048 126 K CA 1.594 57.873 56.287 -0.013 0.000 0.940 126 K CB -0.164 32.328 32.500 -0.014 0.000 0.729 126 K HN 0.393 nan 8.250 nan 0.000 0.451 127 S N -0.787 114.899 115.700 -0.024 0.000 2.558 127 S HA 0.112 4.582 4.470 0.001 0.000 0.217 127 S C 1.332 175.920 174.600 -0.020 0.000 0.975 127 S CA 0.365 58.551 58.200 -0.023 0.000 0.912 127 S CB 0.408 63.590 63.200 -0.029 0.000 0.776 127 S HN 0.419 nan 8.310 nan 0.000 0.526 128 G N -0.207 108.581 108.800 -0.020 0.000 2.144 128 G HA2 -0.155 3.805 3.960 0.001 0.000 0.218 128 G HA3 -0.155 3.805 3.960 0.001 0.000 0.218 128 G C 0.064 174.951 174.900 -0.021 0.000 0.988 128 G CA 0.059 45.153 45.100 -0.011 0.000 0.659 128 G HN 0.685 nan 8.290 nan 0.000 0.522 129 T N -0.187 114.339 114.554 -0.047 0.000 2.906 129 T HA 0.814 5.165 4.350 0.001 0.000 0.295 129 T C -0.407 174.209 174.700 -0.140 0.000 1.075 129 T CA 0.276 62.334 62.100 -0.070 0.000 1.005 129 T CB 2.132 70.962 68.868 -0.063 0.000 1.136 129 T HN 1.557 nan 8.240 nan 0.000 0.498 130 A N 1.602 124.304 122.820 -0.196 0.000 2.411 130 A HA 0.713 5.033 4.320 0.001 0.000 0.285 130 A C -0.456 176.939 177.584 -0.315 0.000 1.129 130 A CA -0.661 51.145 52.037 -0.384 0.000 0.736 130 A CB 1.037 19.572 19.000 -0.776 0.000 1.186 130 A HN 0.612 nan 8.150 nan 0.000 0.445 131 S N 1.128 116.673 115.700 -0.260 0.000 2.449 131 S HA 0.578 5.048 4.470 0.001 0.000 0.310 131 S C -0.258 174.247 174.600 -0.159 0.000 1.096 131 S CA -0.480 57.608 58.200 -0.187 0.000 1.095 131 S CB 1.417 64.546 63.200 -0.118 0.000 1.007 131 S HN 0.610 nan 8.310 nan 0.000 0.474 132 V N 3.976 123.797 119.914 -0.155 0.000 2.435 132 V HA 0.511 4.631 4.120 0.001 0.000 0.290 132 V C -0.212 175.967 176.094 0.141 0.000 1.030 132 V CA -0.645 61.665 62.300 0.016 0.000 0.881 132 V CB 1.563 33.396 31.823 0.016 0.000 0.983 132 V HN 0.651 nan 8.190 nan 0.000 0.445 133 V N 3.692 123.840 119.914 0.390 0.000 2.513 133 V HA 0.452 4.573 4.120 0.001 0.000 0.299 133 V C -0.233 176.290 176.094 0.715 0.000 1.035 133 V CA -0.502 62.102 62.300 0.507 0.000 0.889 133 V CB 1.863 33.869 31.823 0.305 0.000 0.988 133 V HN 1.016 nan 8.190 nan 0.000 0.440 134 c N 6.599 125.584 118.600 0.643 0.000 2.345 134 c HA 0.808 5.378 4.570 0.001 0.000 0.323 134 c C -0.648 173.636 174.090 0.324 0.000 1.276 134 c CA -0.602 55.940 56.329 0.354 0.000 1.543 134 c CB 0.504 42.963 42.510 -0.085 0.000 2.211 134 c HN 0.846 nan 8.230 nan 0.000 0.493 135 L N 6.707 128.143 121.223 0.356 0.000 2.313 135 L HA 0.775 5.115 4.340 0.001 0.000 0.283 135 L C -1.326 175.726 176.870 0.303 0.000 1.013 135 L CA -0.148 54.911 54.840 0.367 0.000 0.816 135 L CB 1.378 43.740 42.059 0.504 0.000 1.236 135 L HN 0.585 nan 8.230 nan 0.000 0.419 136 L N 5.232 126.615 121.223 0.266 0.000 2.295 136 L HA 0.515 4.855 4.340 0.001 0.000 0.281 136 L C -0.372 176.749 176.870 0.418 0.000 1.018 136 L CA -0.048 54.934 54.840 0.236 0.000 0.841 136 L CB 0.903 43.015 42.059 0.089 0.000 1.218 136 L HN 0.634 nan 8.230 nan 0.000 0.424 137 N N 2.531 121.456 118.700 0.376 0.000 2.430 137 N HA 0.366 5.107 4.740 0.001 0.000 0.292 137 N C -0.518 175.148 175.510 0.260 0.000 1.051 137 N CA -0.283 52.961 53.050 0.324 0.000 0.917 137 N CB 0.803 39.501 38.487 0.352 0.000 1.164 137 N HN 0.374 nan 8.380 nan 0.000 0.484 138 N N 1.589 120.353 118.700 0.107 0.000 2.642 138 N HA -0.230 4.511 4.740 0.001 0.000 0.269 138 N C -1.344 174.212 175.510 0.077 0.000 1.073 138 N CA 0.940 53.999 53.050 0.015 0.000 0.748 138 N CB -1.499 37.016 38.487 0.046 0.000 0.894 138 N HN 0.466 nan 8.380 nan 0.000 0.548 139 F N -1.423 118.565 119.950 0.064 0.000 2.594 139 F HA 0.850 5.378 4.527 0.001 0.000 0.335 139 F C -0.319 175.626 175.800 0.242 0.000 1.058 139 F CA -1.413 56.593 58.000 0.010 0.000 0.981 139 F CB 1.415 40.232 39.000 -0.305 0.000 1.289 139 F HN 0.053 nan 8.300 nan 0.000 0.490 140 Y N 1.735 122.285 120.300 0.418 0.000 2.474 140 Y HA 0.454 5.005 4.550 0.001 0.000 0.326 140 Y C -2.941 173.264 175.900 0.509 0.000 1.160 140 Y CA -2.156 56.203 58.100 0.433 0.000 1.056 140 Y CB 2.303 40.895 38.460 0.220 0.000 1.330 140 Y HN 0.528 nan 8.280 nan 0.000 0.447 141 P HA 0.144 nan 4.420 nan 0.000 0.286 141 P C 0.135 177.411 177.300 -0.041 0.000 1.293 141 P CA -0.004 62.607 63.100 -0.815 0.000 0.770 141 P CB 1.094 32.421 31.700 -0.623 0.000 1.206 142 R N -0.347 120.003 120.500 -0.250 0.000 2.120 142 R HA -0.111 4.230 4.340 0.001 0.000 0.234 142 R C 0.164 176.510 176.300 0.077 0.000 1.123 142 R CA 1.098 57.044 56.100 -0.256 0.000 0.975 142 R CB -0.373 29.442 30.300 -0.809 0.000 0.866 142 R HN 0.467 nan 8.270 nan 0.000 0.446 143 E N 0.379 120.561 120.200 -0.030 0.000 2.406 143 E HA 0.174 4.524 4.350 0.001 0.000 0.258 143 E C -0.964 175.629 176.600 -0.012 0.000 1.043 143 E CA 0.541 56.918 56.400 -0.038 0.000 0.929 143 E CB 1.279 30.919 29.700 -0.101 0.000 0.969 143 E HN 0.379 nan 8.360 nan 0.000 0.462 144 A N 3.560 126.358 122.820 -0.038 0.000 2.594 144 A HA 0.691 5.012 4.320 0.001 0.000 0.295 144 A C -1.110 176.411 177.584 -0.104 0.000 1.071 144 A CA -0.868 51.095 52.037 -0.123 0.000 0.685 144 A CB 1.625 20.361 19.000 -0.440 0.000 1.285 144 A HN 0.414 nan 8.150 nan 0.000 0.405 145 K N 0.985 121.315 120.400 -0.116 0.000 2.427 145 K HA 0.709 5.029 4.320 0.001 0.000 0.252 145 K C -1.887 174.645 176.600 -0.115 0.000 0.931 145 K CA -0.462 55.772 56.287 -0.088 0.000 0.793 145 K CB 2.173 34.632 32.500 -0.068 0.000 1.211 145 K HN 0.519 nan 8.250 nan 0.000 0.426 146 V N 3.819 123.673 119.914 -0.101 0.000 2.540 146 V HA 0.375 4.495 4.120 0.001 0.000 0.302 146 V C -0.898 175.111 176.094 -0.142 0.000 1.035 146 V CA -0.768 61.433 62.300 -0.165 0.000 0.873 146 V CB 1.759 33.472 31.823 -0.184 0.000 0.992 146 V HN 0.792 nan 8.190 nan 0.000 0.428 147 Q N 2.861 122.544 119.800 -0.195 0.000 2.337 147 Q HA 0.425 4.766 4.340 0.001 0.000 0.270 147 Q C -1.683 174.228 176.000 -0.149 0.000 1.043 147 Q CA -0.492 55.252 55.803 -0.098 0.000 0.794 147 Q CB 2.776 31.481 28.738 -0.056 0.000 1.281 147 Q HN 0.724 nan 8.270 nan 0.000 0.446 148 W N 2.380 123.682 121.300 0.005 0.000 2.417 148 W HA 0.414 5.075 4.660 0.001 0.000 0.317 148 W C -0.014 176.487 176.519 -0.030 0.000 1.121 148 W CA -0.348 57.002 57.345 0.008 0.000 1.208 148 W CB 1.155 30.639 29.460 0.039 0.000 1.253 148 W HN 0.205 nan 8.180 nan 0.000 0.533 149 K N 2.287 122.808 120.400 0.203 0.000 2.443 149 K HA 0.594 4.914 4.320 0.001 0.000 0.252 149 K C -1.451 175.121 176.600 -0.047 0.000 0.933 149 K CA -0.985 55.325 56.287 0.040 0.000 0.792 149 K CB 2.482 34.971 32.500 -0.019 0.000 1.185 149 K HN 0.131 nan 8.250 nan 0.000 0.425 150 V N 3.307 123.110 119.914 -0.184 0.000 2.376 150 V HA 0.129 4.250 4.120 0.001 0.000 0.287 150 V C -0.434 175.428 176.094 -0.387 0.000 1.015 150 V CA -0.647 61.385 62.300 -0.447 0.000 0.834 150 V CB 1.233 32.693 31.823 -0.606 0.000 1.001 150 V HN 0.882 nan 8.190 nan 0.000 0.428 151 D N 4.105 124.304 120.400 -0.335 0.000 2.723 151 D HA -0.210 4.430 4.640 0.001 0.000 0.236 151 D C 0.932 177.147 176.300 -0.142 0.000 1.138 151 D CA 1.327 55.206 54.000 -0.200 0.000 0.676 151 D CB -0.891 39.820 40.800 -0.150 0.000 1.069 151 D HN 0.950 nan 8.370 nan 0.000 0.430 152 N N -2.148 116.474 118.700 -0.131 0.000 2.828 152 N HA -0.257 4.484 4.740 0.001 0.000 0.248 152 N C -0.387 175.075 175.510 -0.079 0.000 1.044 152 N CA 1.366 54.363 53.050 -0.088 0.000 0.851 152 N CB -0.670 37.777 38.487 -0.067 0.000 1.136 152 N HN 0.591 nan 8.380 nan 0.000 0.572 153 A N 0.291 123.047 122.820 -0.106 0.000 2.260 153 A HA 0.576 4.897 4.320 0.001 0.000 0.308 153 A C 0.085 177.631 177.584 -0.063 0.000 1.254 153 A CA -0.523 51.462 52.037 -0.088 0.000 0.874 153 A CB 0.609 19.537 19.000 -0.120 0.000 1.153 153 A HN 0.382 nan 8.150 nan 0.000 0.527 154 L N 2.676 123.881 121.223 -0.030 0.000 2.499 154 L HA 0.162 4.502 4.340 0.001 0.000 0.273 154 L C 0.117 176.995 176.870 0.014 0.000 1.195 154 L CA 0.779 55.621 54.840 0.003 0.000 0.882 154 L CB 0.327 42.389 42.059 0.005 0.000 1.133 154 L HN 0.680 nan 8.230 nan 0.000 0.483 155 Q N 3.445 123.279 119.800 0.058 0.000 2.222 155 Q HA 0.484 4.825 4.340 0.001 0.000 0.252 155 Q C -0.708 175.333 176.000 0.069 0.000 0.926 155 Q CA -0.307 55.530 55.803 0.056 0.000 0.899 155 Q CB 1.719 30.508 28.738 0.084 0.000 1.250 155 Q HN 0.718 nan 8.270 nan 0.000 0.441 156 S N -0.828 114.897 115.700 0.042 0.000 2.546 156 S HA 0.563 5.033 4.470 0.001 0.000 0.272 156 S C 0.335 174.953 174.600 0.030 0.000 1.140 156 S CA 0.423 58.648 58.200 0.043 0.000 0.920 156 S CB 1.051 64.270 63.200 0.032 0.000 1.083 156 S HN 0.886 nan 8.310 nan 0.000 0.476 157 G N 3.733 112.553 108.800 0.033 0.000 2.184 157 G HA2 -0.268 3.692 3.960 0.001 0.000 0.264 157 G HA3 -0.268 3.692 3.960 0.001 0.000 0.264 157 G C 0.169 175.076 174.900 0.011 0.000 0.975 157 G CA 0.704 45.818 45.100 0.023 0.000 0.642 157 G HN 1.247 nan 8.290 nan 0.000 0.536 158 N N -0.101 118.599 118.700 0.000 0.000 2.282 158 N HA 0.387 5.128 4.740 0.001 0.000 0.240 158 N C 0.165 175.632 175.510 -0.072 0.000 1.182 158 N CA 0.639 53.670 53.050 -0.031 0.000 0.874 158 N CB 0.299 38.763 38.487 -0.039 0.000 1.126 158 N HN 1.002 nan 8.380 nan 0.000 0.516 159 S N -1.018 114.667 115.700 -0.024 0.000 2.588 159 S HA 0.649 5.119 4.470 0.001 0.000 0.275 159 S C -1.198 173.441 174.600 0.066 0.000 1.130 159 S CA -0.733 57.461 58.200 -0.009 0.000 0.855 159 S CB 2.463 65.685 63.200 0.037 0.000 1.116 159 S HN 0.135 nan 8.310 nan 0.000 0.472 160 Q N 0.448 120.302 119.800 0.091 0.000 2.416 160 Q HA 0.559 4.899 4.340 0.001 0.000 0.281 160 Q C -1.513 174.568 176.000 0.135 0.000 1.067 160 Q CA -0.791 55.070 55.803 0.096 0.000 0.809 160 Q CB 2.768 31.541 28.738 0.059 0.000 1.418 160 Q HN 0.911 nan 8.270 nan 0.000 0.411 161 E N -0.344 119.930 120.200 0.124 0.000 2.429 161 E HA 0.790 5.140 4.350 0.001 0.000 0.276 161 E C -1.253 175.411 176.600 0.106 0.000 0.953 161 E CA -0.898 55.584 56.400 0.136 0.000 0.787 161 E CB 2.147 31.936 29.700 0.148 0.000 1.307 161 E HN 0.543 nan 8.360 nan 0.000 0.458 162 S N -0.102 115.666 115.700 0.112 0.000 2.570 162 S HA 0.665 5.135 4.470 0.001 0.000 0.270 162 S C -1.170 173.502 174.600 0.119 0.000 1.149 162 S CA -0.784 57.475 58.200 0.098 0.000 0.837 162 S CB 1.597 64.845 63.200 0.079 0.000 1.124 162 S HN 0.434 nan 8.310 nan 0.000 0.465 163 V N 2.041 122.023 119.914 0.113 0.000 2.735 163 V HA 0.685 4.805 4.120 0.001 0.000 0.310 163 V C 0.656 176.825 176.094 0.125 0.000 1.061 163 V CA -0.457 61.925 62.300 0.137 0.000 0.913 163 V CB 1.934 33.836 31.823 0.132 0.000 1.005 163 V HN 1.192 nan 8.190 nan 0.000 0.428 164 T N 0.658 115.291 114.554 0.131 0.000 2.788 164 T HA 0.384 4.735 4.350 0.001 0.000 0.287 164 T C -0.004 174.796 174.700 0.167 0.000 1.007 164 T CA -0.659 61.505 62.100 0.107 0.000 1.005 164 T CB 0.848 69.749 68.868 0.055 0.000 1.012 164 T HN 0.579 nan 8.240 nan 0.000 0.530 165 E N 0.699 120.963 120.200 0.106 0.000 2.392 165 E HA 0.080 4.431 4.350 0.001 0.000 0.259 165 E C 0.222 176.820 176.600 -0.003 0.000 1.108 165 E CA -0.305 56.166 56.400 0.118 0.000 0.916 165 E CB 0.521 30.258 29.700 0.061 0.000 0.989 165 E HN 0.742 nan 8.360 nan 0.000 0.432 166 Q N 1.424 121.160 119.800 -0.105 0.000 2.286 166 Q HA -0.091 4.249 4.340 0.001 0.000 0.290 166 Q C -0.618 175.197 176.000 -0.309 0.000 1.049 166 Q CA 0.139 55.605 55.803 -0.562 0.000 0.923 166 Q CB 0.393 28.841 28.738 -0.483 0.000 1.183 166 Q HN 0.302 nan 8.270 nan 0.000 0.383 167 D N 1.424 121.624 120.400 -0.333 0.000 2.458 167 D HA -0.057 4.583 4.640 0.001 0.000 0.243 167 D C 0.886 177.080 176.300 -0.175 0.000 1.146 167 D CA 0.668 54.548 54.000 -0.200 0.000 0.877 167 D CB 0.863 41.554 40.800 -0.181 0.000 1.176 167 D HN 0.600 nan 8.370 nan 0.000 0.461 168 S N 3.180 118.810 115.700 -0.117 0.000 2.447 168 S HA -0.151 4.319 4.470 0.001 0.000 0.233 168 S C 1.342 175.880 174.600 -0.103 0.000 1.006 168 S CA 0.763 58.904 58.200 -0.098 0.000 0.957 168 S CB -0.016 63.152 63.200 -0.053 0.000 0.773 168 S HN 0.508 nan 8.310 nan 0.000 0.507 169 K N 1.136 121.476 120.400 -0.100 0.000 2.190 169 K HA 0.067 4.387 4.320 0.001 0.000 0.202 169 K C 1.060 177.595 176.600 -0.108 0.000 1.045 169 K CA 1.155 57.389 56.287 -0.089 0.000 0.976 169 K CB -0.065 32.396 32.500 -0.065 0.000 0.849 169 K HN 0.568 nan 8.250 nan 0.000 0.468 170 D N -0.960 119.367 120.400 -0.122 0.000 2.433 170 D HA 0.076 4.716 4.640 0.001 0.000 0.211 170 D C -0.208 175.982 176.300 -0.183 0.000 1.114 170 D CA -0.134 53.789 54.000 -0.129 0.000 0.837 170 D CB 0.626 41.371 40.800 -0.093 0.000 0.984 170 D HN -0.130 nan 8.370 nan 0.000 0.505 171 S N -0.771 114.791 115.700 -0.230 0.000 3.521 171 S HA -0.199 4.271 4.470 0.001 0.000 0.328 171 S C 0.609 175.017 174.600 -0.319 0.000 1.165 171 S CA 1.135 59.150 58.200 -0.309 0.000 0.941 171 S CB -2.597 60.392 63.200 -0.352 0.000 0.951 171 S HN 0.841 nan 8.310 nan 0.000 0.539 172 T N -1.623 112.762 114.554 -0.282 0.000 2.923 172 T HA 0.773 5.123 4.350 0.001 0.000 0.281 172 T C -0.354 174.048 174.700 -0.497 0.000 0.995 172 T CA -0.639 61.321 62.100 -0.235 0.000 0.985 172 T CB 1.070 69.863 68.868 -0.125 0.000 1.114 172 T HN 0.155 nan 8.240 nan 0.000 0.548 173 Y N -0.928 119.137 120.300 -0.392 0.000 2.562 173 Y HA 0.679 5.230 4.550 0.001 0.000 0.343 173 Y C 0.339 175.716 175.900 -0.870 0.000 1.025 173 Y CA -0.852 56.909 58.100 -0.565 0.000 1.082 173 Y CB 2.722 40.802 38.460 -0.633 0.000 1.264 173 Y HN 0.786 nan 8.280 nan 0.000 0.478 174 S N 1.703 117.237 115.700 -0.276 0.000 2.569 174 S HA 0.702 5.172 4.470 0.001 0.000 0.280 174 S C -1.807 172.917 174.600 0.207 0.000 1.111 174 S CA -0.771 57.409 58.200 -0.032 0.000 0.887 174 S CB 1.887 65.116 63.200 0.049 0.000 1.095 174 S HN 0.575 nan 8.310 nan 0.000 0.476 175 L N 1.675 123.143 121.223 0.407 0.000 2.401 175 L HA 0.818 5.159 4.340 0.001 0.000 0.266 175 L C -0.896 176.121 176.870 0.246 0.000 0.991 175 L CA -0.158 54.876 54.840 0.324 0.000 0.818 175 L CB 2.048 44.334 42.059 0.378 0.000 1.321 175 L HN 0.675 nan 8.230 nan 0.000 0.413 176 S N 2.482 118.300 115.700 0.197 0.000 2.502 176 S HA 0.696 5.166 4.470 0.001 0.000 0.304 176 S C -1.135 173.588 174.600 0.205 0.000 1.097 176 S CA -0.375 57.943 58.200 0.196 0.000 1.045 176 S CB 1.697 64.988 63.200 0.152 0.000 1.019 176 S HN 0.693 nan 8.310 nan 0.000 0.481 177 S N 2.853 118.716 115.700 0.273 0.000 2.521 177 S HA 0.742 5.212 4.470 0.001 0.000 0.295 177 S C -1.122 173.755 174.600 0.461 0.000 1.098 177 S CA -0.381 58.035 58.200 0.360 0.000 0.999 177 S CB 1.534 64.986 63.200 0.421 0.000 1.034 177 S HN 0.729 nan 8.310 nan 0.000 0.483 178 T N 4.501 119.233 114.554 0.297 0.000 2.812 178 T HA 0.489 4.839 4.350 0.001 0.000 0.282 178 T C -1.044 173.585 174.700 -0.117 0.000 0.990 178 T CA -0.399 61.774 62.100 0.122 0.000 0.960 178 T CB 1.125 70.023 68.868 0.051 0.000 0.948 178 T HN 0.549 nan 8.240 nan 0.000 0.438 179 L N 3.730 124.662 121.223 -0.486 0.000 2.282 179 L HA 0.682 5.022 4.340 0.001 0.000 0.288 179 L C -0.433 176.219 176.870 -0.363 0.000 1.033 179 L CA 0.255 54.666 54.840 -0.715 0.000 0.807 179 L CB 1.250 42.401 42.059 -1.514 0.000 1.209 179 L HN 0.592 nan 8.230 nan 0.000 0.423 180 T N 6.284 120.707 114.554 -0.219 0.000 2.824 180 T HA 0.712 5.062 4.350 0.001 0.000 0.282 180 T C -0.581 174.075 174.700 -0.074 0.000 0.993 180 T CA -0.376 61.643 62.100 -0.135 0.000 0.967 180 T CB 1.139 69.952 68.868 -0.093 0.000 0.960 180 T HN 0.479 nan 8.240 nan 0.000 0.441 181 L N 1.570 122.765 121.223 -0.047 0.000 2.359 181 L HA 0.629 4.969 4.340 0.001 0.000 0.256 181 L C 0.421 177.303 176.870 0.020 0.000 1.026 181 L CA -1.251 53.607 54.840 0.030 0.000 0.828 181 L CB 2.330 44.474 42.059 0.143 0.000 1.406 181 L HN 0.719 nan 8.230 nan 0.000 0.413 182 S N -0.623 115.108 115.700 0.051 0.000 2.593 182 S HA 0.141 4.611 4.470 0.001 0.000 0.269 182 S C 0.770 175.416 174.600 0.076 0.000 1.334 182 S CA -0.427 57.797 58.200 0.040 0.000 1.015 182 S CB 1.388 64.613 63.200 0.042 0.000 0.912 182 S HN 0.758 nan 8.310 nan 0.000 0.541 183 K N 1.173 121.605 120.400 0.054 0.000 2.063 183 K HA -0.160 4.160 4.320 0.001 0.000 0.208 183 K C 2.218 178.904 176.600 0.143 0.000 1.048 183 K CA 1.388 57.735 56.287 0.099 0.000 0.928 183 K CB -0.896 31.637 32.500 0.055 0.000 0.713 183 K HN 0.788 nan 8.250 nan 0.000 0.442 184 A N 1.644 124.516 122.820 0.087 0.000 1.883 184 A HA -0.215 4.105 4.320 0.001 0.000 0.217 184 A C 1.712 179.336 177.584 0.066 0.000 1.186 184 A CA 2.156 54.231 52.037 0.063 0.000 0.624 184 A CB -0.646 18.377 19.000 0.038 0.000 0.822 184 A HN 0.411 nan 8.150 nan 0.000 0.444 185 D N -2.039 118.420 120.400 0.099 0.000 2.178 185 D HA -0.111 4.529 4.640 0.001 0.000 0.202 185 D C 1.643 178.064 176.300 0.202 0.000 0.974 185 D CA 1.251 55.321 54.000 0.116 0.000 0.841 185 D CB -0.418 40.476 40.800 0.157 0.000 0.953 185 D HN 0.587 nan 8.370 nan 0.000 0.478 186 Y N 2.005 122.381 120.300 0.126 0.000 2.181 186 Y HA -0.150 4.400 4.550 0.001 0.000 0.288 186 Y C 1.669 177.677 175.900 0.180 0.000 1.146 186 Y CA 1.495 59.713 58.100 0.196 0.000 1.164 186 Y CB -0.056 38.438 38.460 0.056 0.000 0.982 186 Y HN -0.012 nan 8.280 nan 0.000 0.515 187 E N -0.254 119.975 120.200 0.047 0.000 2.516 187 E HA -0.108 4.242 4.350 0.001 0.000 0.199 187 E C 1.468 177.991 176.600 -0.130 0.000 1.069 187 E CA 0.475 56.837 56.400 -0.063 0.000 0.876 187 E CB -0.029 29.682 29.700 0.017 0.000 0.843 187 E HN 0.515 nan 8.360 nan 0.000 0.530 188 K N 0.075 120.332 120.400 -0.238 0.000 2.393 188 K HA 0.066 4.386 4.320 0.001 0.000 0.193 188 K C 0.306 176.541 176.600 -0.608 0.000 1.026 188 K CA 0.362 56.392 56.287 -0.430 0.000 1.064 188 K CB 0.366 32.536 32.500 -0.550 0.000 0.833 188 K HN 0.111 nan 8.250 nan 0.000 0.521 189 H N -0.674 118.367 119.070 -0.047 0.000 2.731 189 H HA 0.205 4.762 4.556 0.001 0.000 0.368 189 H C 0.319 175.584 175.328 -0.106 0.000 1.168 189 H CA -0.563 55.413 56.048 -0.121 0.000 1.181 189 H CB 2.239 31.851 29.762 -0.250 0.000 1.743 189 H HN -0.178 nan 8.280 nan 0.000 0.547 190 K N 0.881 121.266 120.400 -0.024 0.000 2.214 190 K HA 0.173 4.494 4.320 0.001 0.000 0.210 190 K C -0.147 176.418 176.600 -0.059 0.000 1.036 190 K CA 0.327 56.604 56.287 -0.018 0.000 0.958 190 K CB 0.531 33.018 32.500 -0.021 0.000 0.973 190 K HN 0.212 nan 8.250 nan 0.000 0.466 191 V N 2.730 122.529 119.914 -0.193 0.000 2.432 191 V HA 0.212 4.332 4.120 0.001 0.000 0.275 191 V C -1.080 174.723 176.094 -0.485 0.000 1.043 191 V CA -0.474 61.682 62.300 -0.240 0.000 0.925 191 V CB 0.556 32.281 31.823 -0.163 0.000 0.985 191 V HN 0.161 nan 8.190 nan 0.000 0.466 192 Y N 3.079 123.113 120.300 -0.443 0.000 2.328 192 Y HA 0.732 5.282 4.550 0.001 0.000 0.336 192 Y C 0.344 176.107 175.900 -0.229 0.000 0.960 192 Y CA -0.363 57.517 58.100 -0.366 0.000 1.134 192 Y CB 1.928 40.021 38.460 -0.611 0.000 1.166 192 Y HN 0.747 nan 8.280 nan 0.000 0.464 193 A N 1.890 124.758 122.820 0.080 0.000 2.454 193 A HA 0.712 5.033 4.320 0.001 0.000 0.302 193 A C -1.527 176.060 177.584 0.005 0.000 1.079 193 A CA -0.731 51.332 52.037 0.043 0.000 0.731 193 A CB 1.255 20.232 19.000 -0.038 0.000 1.299 193 A HN 0.809 nan 8.150 nan 0.000 0.413 194 c N 1.434 119.915 118.600 -0.199 0.000 2.322 194 c HA 0.696 5.267 4.570 0.001 0.000 0.324 194 c C -0.247 173.657 174.090 -0.311 0.000 1.249 194 c CA -0.310 55.706 56.329 -0.520 0.000 1.453 194 c CB -0.240 41.852 42.510 -0.696 0.000 2.145 194 c HN 0.912 nan 8.230 nan 0.000 0.466 195 E N 4.305 124.338 120.200 -0.279 0.000 2.133 195 E HA 0.625 4.975 4.350 0.001 0.000 0.274 195 E C -1.202 175.283 176.600 -0.192 0.000 0.930 195 E CA -0.342 55.947 56.400 -0.185 0.000 0.770 195 E CB 1.376 31.000 29.700 -0.127 0.000 1.104 195 E HN 0.637 nan 8.360 nan 0.000 0.403 196 V N 3.696 123.510 119.914 -0.166 0.000 2.513 196 V HA 0.413 4.533 4.120 0.001 0.000 0.299 196 V C -0.146 175.877 176.094 -0.118 0.000 1.035 196 V CA -0.626 61.578 62.300 -0.161 0.000 0.889 196 V CB 2.040 33.753 31.823 -0.182 0.000 0.988 196 V HN 0.727 nan 8.190 nan 0.000 0.440 197 T N 3.559 118.049 114.554 -0.107 0.000 2.841 197 T HA 0.691 5.041 4.350 0.001 0.000 0.283 197 T C -1.164 173.512 174.700 -0.040 0.000 1.000 197 T CA -0.426 61.632 62.100 -0.070 0.000 0.977 197 T CB 1.161 69.987 68.868 -0.071 0.000 0.979 197 T HN 0.919 nan 8.240 nan 0.000 0.446 198 H N 0.761 119.747 119.070 -0.140 0.000 3.068 198 H HA 0.328 4.884 4.556 0.001 0.000 0.342 198 H C 0.670 175.949 175.328 -0.082 0.000 1.284 198 H CA -0.515 55.445 56.048 -0.146 0.000 1.181 198 H CB 1.657 31.298 29.762 -0.201 0.000 1.898 198 H HN 0.450 nan 8.280 nan 0.000 0.540 199 Q N 2.284 121.681 119.800 -0.671 0.000 2.181 199 Q HA -0.001 4.339 4.340 0.001 0.000 0.205 199 Q C 1.574 177.517 176.000 -0.095 0.000 0.980 199 Q CA 2.315 57.910 55.803 -0.348 0.000 0.862 199 Q CB -0.455 28.050 28.738 -0.389 0.000 0.905 199 Q HN 0.804 nan 8.270 nan 0.000 0.429 200 G N -0.615 108.272 108.800 0.145 0.000 2.920 200 G HA2 0.183 4.144 3.960 0.001 0.000 0.208 200 G HA3 0.183 4.144 3.960 0.001 0.000 0.208 200 G C -0.150 174.832 174.900 0.137 0.000 1.159 200 G CA -0.178 45.063 45.100 0.235 0.000 0.784 200 G HN 0.263 nan 8.290 nan 0.000 0.535 201 L N 1.248 122.529 121.223 0.097 0.000 2.305 201 L HA 0.235 4.575 4.340 0.001 0.000 0.284 201 L C 1.527 178.401 176.870 0.007 0.000 1.013 201 L CA -0.607 54.256 54.840 0.037 0.000 0.819 201 L CB 2.088 44.159 42.059 0.021 0.000 1.227 201 L HN 0.151 nan 8.230 nan 0.000 0.417 202 S N 0.412 116.112 115.700 0.001 0.000 2.447 202 S HA -0.021 4.450 4.470 0.001 0.000 0.233 202 S C 0.680 175.271 174.600 -0.016 0.000 1.006 202 S CA 0.441 58.637 58.200 -0.008 0.000 0.957 202 S CB -0.148 63.048 63.200 -0.006 0.000 0.773 202 S HN 0.693 nan 8.310 nan 0.000 0.507 203 S N 0.113 115.801 115.700 -0.020 0.000 2.556 203 S HA 0.670 5.140 4.470 0.001 0.000 0.271 203 S C -3.510 171.069 174.600 -0.036 0.000 1.135 203 S CA -1.670 56.514 58.200 -0.028 0.000 0.858 203 S CB 0.920 64.104 63.200 -0.026 0.000 1.114 203 S HN -0.011 nan 8.310 nan 0.000 0.468 204 P HA 0.214 nan 4.420 nan 0.000 0.264 204 P C -1.036 176.225 177.300 -0.064 0.000 1.183 204 P CA -0.249 62.817 63.100 -0.057 0.000 0.763 204 P CB 0.352 32.016 31.700 -0.059 0.000 0.807 205 V N 4.020 123.886 119.914 -0.081 0.000 2.398 205 V HA 0.344 4.464 4.120 0.001 0.000 0.286 205 V C 0.278 176.308 176.094 -0.107 0.000 1.026 205 V CA -0.028 62.218 62.300 -0.090 0.000 0.868 205 V CB 1.703 33.464 31.823 -0.103 0.000 0.982 205 V HN 0.519 nan 8.190 nan 0.000 0.443 206 T N 5.544 120.041 114.554 -0.095 0.000 2.824 206 T HA 0.524 4.874 4.350 0.001 0.000 0.282 206 T C -0.546 174.101 174.700 -0.088 0.000 0.993 206 T CA -0.824 61.217 62.100 -0.099 0.000 0.967 206 T CB 1.297 70.118 68.868 -0.079 0.000 0.960 206 T HN 0.395 nan 8.240 nan 0.000 0.441 207 K N 2.349 122.693 120.400 -0.092 0.000 2.324 207 K HA 0.790 5.110 4.320 0.001 0.000 0.253 207 K C -0.411 176.190 176.600 0.001 0.000 0.932 207 K CA -0.693 55.562 56.287 -0.054 0.000 0.799 207 K CB 2.083 34.536 32.500 -0.078 0.000 1.154 207 K HN 0.846 nan 8.250 nan 0.000 0.425 208 S N 0.934 116.667 115.700 0.055 0.000 2.656 208 S HA 0.830 5.300 4.470 0.001 0.000 0.273 208 S C -1.041 173.677 174.600 0.197 0.000 1.168 208 S CA -0.942 57.306 58.200 0.080 0.000 0.817 208 S CB 1.278 64.471 63.200 -0.012 0.000 1.146 208 S HN 0.494 nan 8.310 nan 0.000 0.475 209 F N -1.025 119.009 119.950 0.140 0.000 2.668 209 F HA 0.689 5.216 4.527 0.001 0.000 0.309 209 F C -1.482 174.416 175.800 0.164 0.000 1.117 209 F CA -1.104 56.974 58.000 0.130 0.000 0.951 209 F CB 0.927 40.007 39.000 0.133 0.000 1.323 209 F HN 0.665 nan 8.300 nan 0.000 0.451 210 N N 1.652 120.561 118.700 0.348 0.000 2.425 210 N HA 0.316 5.057 4.740 0.001 0.000 0.268 210 N C -1.000 174.749 175.510 0.397 0.000 0.991 210 N CA -1.003 52.185 53.050 0.230 0.000 0.931 210 N CB 1.546 40.118 38.487 0.141 0.000 1.130 210 N HN 0.596 nan 8.380 nan 0.000 0.493 211 R N 1.823 122.530 120.500 0.345 0.000 2.538 211 R HA 0.007 4.347 4.340 0.001 0.000 0.282 211 R C 0.824 177.237 176.300 0.189 0.000 1.009 211 R CA 1.062 57.354 56.100 0.319 0.000 1.063 211 R CB -0.029 30.313 30.300 0.070 0.000 0.945 211 R HN 0.876 nan 8.270 nan 0.000 0.414 212 G N 2.415 111.322 108.800 0.178 0.000 2.160 212 G HA2 -0.319 3.641 3.960 0.001 0.000 0.251 212 G HA3 -0.319 3.641 3.960 0.001 0.000 0.251 212 G C -0.057 174.902 174.900 0.098 0.000 1.008 212 G CA 0.606 45.773 45.100 0.113 0.000 0.724 212 G HN 0.710 nan 8.290 nan 0.000 0.514 213 E N 0.000 120.273 120.200 0.121 0.000 2.725 213 E HA 0.000 4.350 4.350 0.001 0.000 0.291 213 E CA 0.000 56.458 56.400 0.097 0.000 0.976 213 E CB 0.000 29.771 29.700 0.119 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440