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 2fx8_1_O 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 0.000 176.599 176.600 -0.002 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 1 E CB 0.000 29.702 29.700 0.003 0.000 0.812 2 I N 3.174 123.738 120.570 -0.011 0.000 2.471 2 I HA 0.136 4.306 4.170 0.000 0.000 0.286 2 I C 0.517 176.630 176.117 -0.007 0.000 1.079 2 I CA -0.419 60.874 61.300 -0.012 0.000 1.398 2 I CB 1.022 39.004 38.000 -0.030 0.000 1.403 2 I HN 0.117 nan 8.210 nan 0.000 0.530 3 V N 8.030 127.948 119.914 0.006 0.000 2.407 3 V HA 0.310 4.430 4.120 0.000 0.000 0.278 3 V C 0.233 176.338 176.094 0.018 0.000 1.037 3 V CA -0.511 61.800 62.300 0.017 0.000 0.900 3 V CB 1.374 33.213 31.823 0.026 0.000 0.983 3 V HN 0.460 nan 8.190 nan 0.000 0.459 4 L N 4.625 125.860 121.223 0.020 0.000 2.282 4 L HA 0.521 4.861 4.340 0.000 0.000 0.288 4 L C 0.137 177.037 176.870 0.049 0.000 1.033 4 L CA -0.157 54.693 54.840 0.017 0.000 0.807 4 L CB 1.721 43.766 42.059 -0.023 0.000 1.209 4 L HN 0.565 nan 8.230 nan 0.000 0.423 5 T N 2.905 117.496 114.554 0.061 0.000 2.772 5 T HA 0.334 4.684 4.350 0.000 0.000 0.288 5 T C -0.351 174.409 174.700 0.100 0.000 0.994 5 T CA -0.529 61.618 62.100 0.077 0.000 0.951 5 T CB 1.196 70.107 68.868 0.072 0.000 0.933 5 T HN 0.469 nan 8.240 nan 0.000 0.447 6 Q N 2.002 121.868 119.800 0.109 0.000 2.347 6 Q HA 0.621 4.961 4.340 0.000 0.000 0.262 6 Q C -0.646 175.425 176.000 0.119 0.000 0.980 6 Q CA -0.568 55.321 55.803 0.142 0.000 0.867 6 Q CB 1.827 30.660 28.738 0.158 0.000 1.242 6 Q HN 0.579 nan 8.270 nan 0.000 0.453 7 S N 2.977 118.748 115.700 0.118 0.000 2.548 7 S HA 0.648 5.118 4.470 0.000 0.000 0.276 7 S C -2.487 172.163 174.600 0.083 0.000 1.129 7 S CA -1.168 57.086 58.200 0.089 0.000 0.931 7 S CB 1.233 64.477 63.200 0.074 0.000 1.068 7 S HN 0.441 nan 8.310 nan 0.000 0.480 8 P HA 0.341 nan 4.420 nan 0.000 0.277 8 P C 0.968 178.311 177.300 0.072 0.000 1.271 8 P CA -0.371 62.767 63.100 0.063 0.000 0.795 8 P CB 0.307 32.038 31.700 0.052 0.000 1.101 9 G N -0.484 108.353 108.800 0.062 0.000 2.448 9 G HA2 0.008 3.968 3.960 0.000 0.000 0.218 9 G HA3 0.008 3.968 3.960 0.000 0.000 0.218 9 G C 0.181 175.122 174.900 0.067 0.000 1.135 9 G CA 0.632 45.769 45.100 0.062 0.000 0.784 9 G HN 0.580 nan 8.290 nan 0.000 0.543 10 T N -0.720 113.875 114.554 0.070 0.000 2.912 10 T HA 0.596 4.946 4.350 0.000 0.000 0.299 10 T C -1.193 173.562 174.700 0.093 0.000 1.052 10 T CA -0.448 61.704 62.100 0.088 0.000 0.996 10 T CB 2.690 71.604 68.868 0.077 0.000 1.070 10 T HN 0.084 nan 8.240 nan 0.000 0.465 11 Q N 1.217 121.088 119.800 0.118 0.000 2.274 11 Q HA 0.503 4.843 4.340 0.000 0.000 0.268 11 Q C -1.301 174.796 176.000 0.162 0.000 1.015 11 Q CA -0.482 55.388 55.803 0.110 0.000 0.775 11 Q CB 1.360 30.142 28.738 0.073 0.000 1.256 11 Q HN 0.647 nan 8.270 nan 0.000 0.442 12 S N 4.641 120.441 115.700 0.167 0.000 2.410 12 S HA 0.527 4.997 4.470 0.000 0.000 0.304 12 S C -0.535 174.181 174.600 0.193 0.000 1.095 12 S CA -0.383 57.952 58.200 0.225 0.000 1.089 12 S CB 0.121 63.471 63.200 0.250 0.000 0.968 12 S HN 0.474 nan 8.310 nan 0.000 0.480 13 L N 1.877 123.249 121.223 0.249 0.000 2.283 13 L HA 0.689 5.029 4.340 0.000 0.000 0.259 13 L C 0.169 177.199 176.870 0.267 0.000 1.027 13 L CA -0.966 53.998 54.840 0.206 0.000 0.828 13 L CB 2.026 44.170 42.059 0.143 0.000 1.380 13 L HN 0.586 nan 8.230 nan 0.000 0.425 14 S N -0.709 115.101 115.700 0.184 0.000 2.593 14 S HA 0.665 5.135 4.470 0.000 0.000 0.297 14 S C -2.751 171.991 174.600 0.237 0.000 1.112 14 S CA -1.652 56.633 58.200 0.143 0.000 1.043 14 S CB 1.420 64.650 63.200 0.049 0.000 1.054 14 S HN 0.275 nan 8.310 nan 0.000 0.516 15 P HA 0.197 nan 4.420 nan 0.000 0.266 15 P C 1.159 178.534 177.300 0.125 0.000 1.186 15 P CA 1.604 64.850 63.100 0.245 0.000 0.767 15 P CB -0.011 31.754 31.700 0.108 0.000 0.820 16 G N 0.720 109.575 108.800 0.091 0.000 2.212 16 G HA2 -0.271 3.689 3.960 0.000 0.000 0.266 16 G HA3 -0.271 3.689 3.960 0.000 0.000 0.266 16 G C 0.265 175.162 174.900 -0.006 0.000 0.978 16 G CA 0.051 45.165 45.100 0.024 0.000 0.632 16 G HN 0.566 nan 8.290 nan 0.000 0.537 17 E N -0.291 119.912 120.200 0.005 0.000 2.385 17 E HA 0.486 4.836 4.350 0.000 0.000 0.254 17 E C 0.581 177.134 176.600 -0.078 0.000 1.228 17 E CA -0.810 55.576 56.400 -0.023 0.000 0.956 17 E CB 0.717 30.419 29.700 0.004 0.000 1.116 17 E HN 0.291 nan 8.360 nan 0.000 0.507 18 R N 0.052 120.501 120.500 -0.085 0.000 2.297 18 R HA 0.451 4.791 4.340 0.000 0.000 0.308 18 R C -1.322 174.891 176.300 -0.144 0.000 1.029 18 R CA -0.162 55.862 56.100 -0.126 0.000 0.929 18 R CB 0.963 31.201 30.300 -0.103 0.000 1.046 18 R HN 0.468 nan 8.270 nan 0.000 0.461 19 A N 2.855 125.548 122.820 -0.211 0.000 2.330 19 A HA 0.544 4.864 4.320 0.000 0.000 0.327 19 A C -0.954 176.486 177.584 -0.241 0.000 1.155 19 A CA -0.511 51.388 52.037 -0.230 0.000 0.803 19 A CB 1.859 20.666 19.000 -0.322 0.000 1.208 19 A HN 0.675 nan 8.150 nan 0.000 0.477 20 T N 3.102 117.541 114.554 -0.192 0.000 2.890 20 T HA 0.525 4.875 4.350 0.000 0.000 0.295 20 T C -0.801 173.805 174.700 -0.157 0.000 0.993 20 T CA -0.106 61.886 62.100 -0.180 0.000 0.979 20 T CB 0.284 69.084 68.868 -0.114 0.000 0.967 20 T HN 0.483 nan 8.240 nan 0.000 0.441 21 L N 3.149 124.237 121.223 -0.225 0.000 2.341 21 L HA 0.723 5.063 4.340 0.000 0.000 0.278 21 L C 0.482 177.355 176.870 0.004 0.000 1.005 21 L CA -0.924 53.839 54.840 -0.128 0.000 0.818 21 L CB 1.957 43.881 42.059 -0.224 0.000 1.259 21 L HN 0.650 nan 8.230 nan 0.000 0.418 22 S N 1.174 116.981 115.700 0.179 0.000 2.593 22 S HA 0.678 5.148 4.470 0.000 0.000 0.297 22 S C -0.756 174.097 174.600 0.422 0.000 1.112 22 S CA -0.718 57.655 58.200 0.289 0.000 1.043 22 S CB 2.015 65.317 63.200 0.170 0.000 1.054 22 S HN 0.719 nan 8.310 nan 0.000 0.516 23 c N 3.489 122.346 118.600 0.427 0.000 2.516 23 c HA 0.719 5.289 4.570 0.000 0.000 0.338 23 c C -1.189 173.058 174.090 0.262 0.000 1.132 23 c CA -0.473 56.021 56.329 0.275 0.000 1.310 23 c CB 0.551 43.116 42.510 0.091 0.000 1.898 23 c HN 0.985 nan 8.230 nan 0.000 0.452 24 R N 4.256 124.863 120.500 0.177 0.000 2.494 24 R HA 0.743 5.083 4.340 0.000 0.000 0.305 24 R C -0.347 176.027 176.300 0.123 0.000 0.959 24 R CA -0.286 55.915 56.100 0.169 0.000 0.864 24 R CB 1.688 32.060 30.300 0.119 0.000 1.159 24 R HN 0.848 nan 8.270 nan 0.000 0.446 25 A N 1.291 124.197 122.820 0.143 0.000 2.305 25 A HA 0.297 4.617 4.320 0.000 0.000 0.322 25 A C 0.958 178.584 177.584 0.069 0.000 1.187 25 A CA -0.584 51.503 52.037 0.084 0.000 0.825 25 A CB 0.769 19.821 19.000 0.087 0.000 1.164 25 A HN 0.804 nan 8.150 nan 0.000 0.498 26 S N 1.591 117.317 115.700 0.044 0.000 2.641 26 S HA -0.027 4.443 4.470 0.000 0.000 0.239 26 S C 0.902 175.522 174.600 0.034 0.000 0.972 26 S CA 0.742 58.964 58.200 0.036 0.000 0.954 26 S CB -0.603 62.614 63.200 0.027 0.000 0.767 26 S HN 0.864 nan 8.310 nan 0.000 0.539 27 S N 0.989 116.719 115.700 0.050 0.000 2.549 27 S HA 0.337 4.807 4.470 0.000 0.000 0.279 27 S C -0.178 174.460 174.600 0.064 0.000 1.321 27 S CA -0.633 57.608 58.200 0.069 0.000 1.054 27 S CB 0.598 63.823 63.200 0.042 0.000 0.899 27 S HN 0.258 nan 8.310 nan 0.000 0.497 28 V N 6.042 126.025 119.914 0.116 0.000 2.304 28 V HA 0.384 4.504 4.120 0.000 0.000 0.262 28 V C 1.339 177.450 176.094 0.028 0.000 1.061 28 V CA -0.464 61.858 62.300 0.037 0.000 0.872 28 V CB 0.167 31.974 31.823 -0.027 0.000 1.077 28 V HN 1.045 nan 8.190 nan 0.000 0.480 29 G N 3.687 112.478 108.800 -0.015 0.000 2.460 29 G HA2 0.022 3.982 3.960 0.000 0.000 0.230 29 G HA3 0.022 3.982 3.960 0.000 0.000 0.230 29 G C 0.599 175.476 174.900 -0.039 0.000 1.248 29 G CA 0.160 45.248 45.100 -0.019 0.000 0.863 29 G HN 0.965 nan 8.290 nan 0.000 0.549 30 N N 0.068 118.759 118.700 -0.016 0.000 2.644 30 N HA -0.254 4.486 4.740 0.000 0.000 0.248 30 N C 0.645 176.144 175.510 -0.019 0.000 1.150 30 N CA 1.338 54.378 53.050 -0.016 0.000 0.727 30 N CB -1.263 37.207 38.487 -0.029 0.000 1.091 30 N HN 0.883 nan 8.380 nan 0.000 0.556 31 N N -1.410 117.304 118.700 0.024 0.000 2.716 31 N HA -0.251 4.489 4.740 0.000 0.000 0.250 31 N C -1.159 174.294 175.510 -0.095 0.000 1.033 31 N CA 0.701 53.808 53.050 0.095 0.000 0.727 31 N CB -0.507 38.083 38.487 0.171 0.000 0.950 31 N HN 0.464 nan 8.380 nan 0.000 0.541 32 K N 1.231 121.437 120.400 -0.324 0.000 2.142 32 K HA 0.299 4.619 4.320 0.000 0.000 0.250 32 K C -0.384 175.680 176.600 -0.894 0.000 1.148 32 K CA 0.177 55.987 56.287 -0.796 0.000 1.040 32 K CB 0.580 32.410 32.500 -1.116 0.000 1.569 32 K HN 0.243 nan 8.250 nan 0.000 0.361 33 L N 1.423 122.375 121.223 -0.450 0.000 2.409 33 L HA 0.610 4.950 4.340 0.000 0.000 0.272 33 L C -1.298 175.535 176.870 -0.062 0.000 0.980 33 L CA -0.430 54.185 54.840 -0.374 0.000 0.826 33 L CB 1.524 43.073 42.059 -0.849 0.000 1.268 33 L HN 0.473 nan 8.230 nan 0.000 0.407 34 A N 3.756 126.599 122.820 0.037 0.000 2.354 34 A HA 0.786 5.106 4.320 0.000 0.000 0.321 34 A C -2.076 175.383 177.584 -0.208 0.000 1.125 34 A CA -0.471 51.576 52.037 0.017 0.000 0.799 34 A CB 0.949 19.962 19.000 0.022 0.000 1.293 34 A HN 0.754 nan 8.150 nan 0.000 0.452 35 W N -0.135 121.091 121.300 -0.124 0.000 2.632 35 W HA 0.657 5.317 4.660 -0.000 0.000 0.328 35 W C -1.238 175.172 176.519 -0.181 0.000 1.044 35 W CA 0.182 57.529 57.345 0.003 0.000 1.225 35 W CB 1.562 31.075 29.460 0.089 0.000 1.396 35 W HN 0.606 nan 8.180 nan 0.000 0.499 36 Y N 1.129 121.720 120.300 0.484 0.000 2.524 36 Y HA 0.410 4.960 4.550 -0.000 0.000 0.344 36 Y C -0.074 176.003 175.900 0.295 0.000 1.012 36 Y CA -1.339 56.962 58.100 0.336 0.000 1.068 36 Y CB 2.157 40.783 38.460 0.276 0.000 1.249 36 Y HN 0.286 nan 8.280 nan 0.000 0.468 37 Q N 2.450 122.405 119.800 0.258 0.000 2.337 37 Q HA 0.434 4.774 4.340 0.000 0.000 0.266 37 Q C -1.596 174.401 176.000 -0.006 0.000 1.023 37 Q CA -0.847 54.915 55.803 -0.069 0.000 0.829 37 Q CB 1.965 30.616 28.738 -0.146 0.000 1.306 37 Q HN 0.801 nan 8.270 nan 0.000 0.449 38 Q N 3.668 123.428 119.800 -0.066 0.000 2.263 38 Q HA 0.400 4.740 4.340 0.000 0.000 0.266 38 Q C -1.443 174.543 176.000 -0.024 0.000 1.002 38 Q CA -0.559 55.250 55.803 0.010 0.000 0.790 38 Q CB 1.554 30.360 28.738 0.113 0.000 1.272 38 Q HN 0.654 nan 8.270 nan 0.000 0.435 39 R N 3.137 123.630 120.500 -0.012 0.000 2.532 39 R HA 0.515 4.855 4.340 0.000 0.000 0.272 39 R C -2.376 173.934 176.300 0.017 0.000 1.032 39 R CA -1.828 54.275 56.100 0.004 0.000 1.089 39 R CB 0.355 30.661 30.300 0.011 0.000 1.098 39 R HN 0.426 nan 8.270 nan 0.000 0.526 40 P HA 0.001 nan 4.420 nan 0.000 0.267 40 P C 0.177 177.485 177.300 0.014 0.000 1.200 40 P CA 0.621 63.737 63.100 0.027 0.000 0.772 40 P CB 0.541 32.261 31.700 0.033 0.000 0.855 41 G N 0.887 109.692 108.800 0.008 0.000 2.283 41 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 41 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 41 G C -0.165 174.732 174.900 -0.005 0.000 1.029 41 G CA 0.030 45.130 45.100 -0.000 0.000 0.840 41 G HN 0.609 nan 8.290 nan 0.000 0.505 42 Q N -1.472 118.323 119.800 -0.008 0.000 2.462 42 Q HA 0.681 5.021 4.340 0.000 0.000 0.285 42 Q C -0.018 175.967 176.000 -0.025 0.000 1.035 42 Q CA -0.475 55.320 55.803 -0.012 0.000 0.799 42 Q CB 2.010 30.746 28.738 -0.004 0.000 1.452 42 Q HN 0.794 nan 8.270 nan 0.000 0.404 43 A N 1.806 124.608 122.820 -0.029 0.000 2.351 43 A HA 0.584 4.904 4.320 0.000 0.000 0.257 43 A C -2.282 175.281 177.584 -0.034 0.000 1.087 43 A CA -0.900 51.109 52.037 -0.048 0.000 0.798 43 A CB -0.338 18.637 19.000 -0.043 0.000 1.033 43 A HN 0.353 nan 8.150 nan 0.000 0.488 44 P HA 0.263 nan 4.420 nan 0.000 0.270 44 P C -0.414 176.934 177.300 0.081 0.000 1.223 44 P CA -0.037 63.060 63.100 -0.006 0.000 0.785 44 P CB 0.402 32.018 31.700 -0.141 0.000 0.923 45 R N 1.865 122.468 120.500 0.171 0.000 2.575 45 R HA 0.464 4.804 4.340 0.000 0.000 0.293 45 R C -1.390 175.050 176.300 0.233 0.000 0.983 45 R CA -1.015 55.178 56.100 0.155 0.000 0.887 45 R CB 0.827 31.157 30.300 0.049 0.000 1.184 45 R HN 0.322 nan 8.270 nan 0.000 0.445 46 L N 5.770 127.095 121.223 0.170 0.000 2.361 46 L HA 0.211 4.551 4.340 0.000 0.000 0.278 46 L C -0.293 176.553 176.870 -0.039 0.000 1.113 46 L CA 0.481 55.308 54.840 -0.022 0.000 0.849 46 L CB 0.795 42.855 42.059 0.001 0.000 1.155 46 L HN 0.874 nan 8.230 nan 0.000 0.452 47 L N 5.376 126.562 121.223 -0.061 0.000 2.445 47 L HA 0.338 4.678 4.340 0.000 0.000 0.207 47 L C -0.044 176.859 176.870 0.055 0.000 1.053 47 L CA 0.067 54.889 54.840 -0.031 0.000 0.841 47 L CB 0.187 42.233 42.059 -0.021 0.000 1.074 47 L HN 0.454 nan 8.230 nan 0.000 0.479 48 I N -0.673 119.956 120.570 0.099 0.000 2.802 48 I HA 0.301 4.471 4.170 0.000 0.000 0.298 48 I C -1.345 174.881 176.117 0.182 0.000 1.176 48 I CA -0.657 60.729 61.300 0.143 0.000 1.025 48 I CB 2.059 40.196 38.000 0.228 0.000 1.243 48 I HN -0.008 nan 8.210 nan 0.000 0.424 49 Y N 0.366 120.715 120.300 0.083 0.000 2.534 49 Y HA 0.725 5.275 4.550 -0.000 0.000 0.345 49 Y C 0.541 176.534 175.900 0.154 0.000 1.031 49 Y CA -1.056 57.114 58.100 0.116 0.000 1.022 49 Y CB 1.682 40.186 38.460 0.074 0.000 1.292 49 Y HN 0.842 nan 8.280 nan 0.000 0.459 50 G N 1.090 110.048 108.800 0.264 0.000 2.221 50 G HA2 0.064 4.024 3.960 0.000 0.000 0.265 50 G HA3 0.064 4.024 3.960 0.000 0.000 0.265 50 G C 0.961 175.894 174.900 0.054 0.000 1.041 50 G CA 1.160 46.320 45.100 0.101 0.000 0.807 50 G HN 2.380 nan 8.290 nan 0.000 0.502 51 A N -2.354 120.533 122.820 0.111 0.000 4.411 51 A HA -0.083 4.237 4.320 0.000 0.000 0.252 51 A C 2.166 179.865 177.584 0.193 0.000 0.659 51 A CA 3.281 55.459 52.037 0.234 0.000 1.147 51 A CB -1.738 17.482 19.000 0.366 0.000 1.142 51 A HN 2.529 nan 8.150 nan 0.000 0.682 52 S N -2.574 113.153 115.700 0.045 0.000 2.976 52 S HA 0.518 4.988 4.470 0.000 0.000 0.252 52 S C 0.004 174.534 174.600 -0.117 0.000 0.940 52 S CA 0.812 59.009 58.200 -0.005 0.000 1.283 52 S CB -0.183 63.025 63.200 0.013 0.000 1.194 52 S HN 1.017 nan 8.310 nan 0.000 0.662 53 S N 2.223 117.740 115.700 -0.306 0.000 2.541 53 S HA 0.613 5.083 4.470 0.000 0.000 0.283 53 S C -0.321 174.032 174.600 -0.411 0.000 1.196 53 S CA -0.666 57.237 58.200 -0.494 0.000 1.062 53 S CB 1.346 63.909 63.200 -1.062 0.000 1.009 53 S HN 0.539 nan 8.310 nan 0.000 0.502 54 R N 3.078 123.487 120.500 -0.153 0.000 2.409 54 R HA 0.398 4.738 4.340 0.000 0.000 0.313 54 R C -2.718 173.663 176.300 0.134 0.000 0.953 54 R CA -1.831 54.280 56.100 0.018 0.000 0.849 54 R CB 0.877 31.199 30.300 0.037 0.000 1.171 54 R HN 0.392 nan 8.270 nan 0.000 0.458 55 P HA 0.020 nan 4.420 nan 0.000 0.272 55 P C -0.648 176.717 177.300 0.108 0.000 1.223 55 P CA -0.255 62.972 63.100 0.212 0.000 0.784 55 P CB 1.085 32.890 31.700 0.175 0.000 0.923 56 S N 0.193 115.944 115.700 0.085 0.000 2.549 56 S HA 0.370 4.840 4.470 0.000 0.000 0.286 56 S C 1.219 175.845 174.600 0.044 0.000 1.314 56 S CA 0.366 58.601 58.200 0.058 0.000 1.062 56 S CB -0.171 63.057 63.200 0.047 0.000 0.865 56 S HN 1.037 nan 8.310 nan 0.000 0.498 57 G N 1.058 109.881 108.800 0.039 0.000 2.179 57 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 57 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 57 G C -0.134 174.779 174.900 0.022 0.000 0.990 57 G CA -0.171 44.946 45.100 0.029 0.000 0.646 57 G HN 1.239 nan 8.290 nan 0.000 0.517 58 V N 1.960 121.892 119.914 0.029 0.000 2.347 58 V HA 0.747 4.867 4.120 0.000 0.000 0.280 58 V C 1.043 177.186 176.094 0.081 0.000 1.021 58 V CA -0.483 61.822 62.300 0.009 0.000 0.847 58 V CB 1.031 32.848 31.823 -0.010 0.000 0.990 58 V HN 1.288 nan 8.190 nan 0.000 0.444 59 A N 3.488 126.386 122.820 0.129 0.000 2.603 59 A HA -0.015 4.305 4.320 0.000 0.000 0.235 59 A C 1.106 178.838 177.584 0.246 0.000 1.035 59 A CA 0.426 52.588 52.037 0.209 0.000 0.755 59 A CB -0.170 19.011 19.000 0.302 0.000 0.954 59 A HN 0.998 nan 8.150 nan 0.000 0.511 60 D N 1.399 121.879 120.400 0.133 0.000 2.221 60 D HA -0.221 4.419 4.640 0.000 0.000 0.204 60 D C 1.795 178.127 176.300 0.054 0.000 0.982 60 D CA 1.598 55.650 54.000 0.086 0.000 0.857 60 D CB -0.215 40.610 40.800 0.041 0.000 0.934 60 D HN 0.829 nan 8.370 nan 0.000 0.475 61 R N 0.250 120.760 120.500 0.016 0.000 2.377 61 R HA -0.043 4.297 4.340 0.000 0.000 0.207 61 R C -0.329 175.770 176.300 -0.336 0.000 1.075 61 R CA 0.427 56.427 56.100 -0.168 0.000 1.035 61 R CB -0.616 29.533 30.300 -0.252 0.000 0.857 61 R HN 0.105 nan 8.270 nan 0.000 0.475 62 F N 1.594 121.505 119.950 -0.066 0.000 2.415 62 F HA 0.349 4.876 4.527 -0.000 0.000 0.348 62 F C 0.336 176.080 175.800 -0.093 0.000 1.119 62 F CA -0.522 57.422 58.000 -0.094 0.000 1.069 62 F CB 1.812 40.780 39.000 -0.053 0.000 1.124 62 F HN 0.068 nan 8.300 nan 0.000 0.472 63 S N 1.634 117.331 115.700 -0.005 0.000 2.618 63 S HA 0.964 5.434 4.470 0.000 0.000 0.277 63 S C -0.745 173.803 174.600 -0.087 0.000 1.138 63 S CA -0.811 57.370 58.200 -0.032 0.000 0.844 63 S CB 1.908 65.074 63.200 -0.056 0.000 1.127 63 S HN 0.920 nan 8.310 nan 0.000 0.474 64 G N 0.138 108.911 108.800 -0.044 0.000 2.612 64 G HA2 0.764 4.724 3.960 0.000 0.000 0.298 64 G HA3 0.764 4.724 3.960 0.000 0.000 0.298 64 G C -0.792 174.133 174.900 0.042 0.000 1.336 64 G CA -0.333 44.755 45.100 -0.021 0.000 0.953 64 G HN 1.660 nan 8.290 nan 0.000 0.482 65 S N -0.862 114.893 115.700 0.091 0.000 2.672 65 S HA 0.954 5.424 4.470 0.000 0.000 0.271 65 S C 0.119 174.784 174.600 0.109 0.000 1.171 65 S CA 0.185 58.431 58.200 0.077 0.000 0.817 65 S CB 1.441 64.645 63.200 0.007 0.000 1.150 65 S HN 2.722 nan 8.310 nan 0.000 0.478 66 G N -0.053 108.735 108.800 -0.020 0.000 2.592 66 G HA2 0.432 4.392 3.960 0.000 0.000 0.684 66 G HA3 0.432 4.392 3.960 0.000 0.000 0.684 66 G C -0.321 174.304 174.900 -0.458 0.000 1.291 66 G CA 0.288 45.256 45.100 -0.220 0.000 0.891 66 G HN 2.499 nan 8.290 nan 0.000 0.544 67 S N -2.190 112.939 115.700 -0.951 0.000 2.683 67 S HA 0.888 5.358 4.470 0.000 0.000 0.269 67 S C 1.623 175.696 174.600 -0.879 0.000 1.165 67 S CA 0.695 58.355 58.200 -0.901 0.000 0.840 67 S CB 0.940 63.977 63.200 -0.271 0.000 1.169 67 S HN 3.078 nan 8.310 nan 0.000 0.490 68 G N 1.460 110.110 108.800 -0.249 0.000 2.952 68 G HA2 -0.414 3.546 3.960 0.000 0.000 0.346 68 G HA3 -0.414 3.546 3.960 0.000 0.000 0.346 68 G C 1.062 176.026 174.900 0.106 0.000 1.191 68 G CA 2.466 47.539 45.100 -0.045 0.000 0.961 68 G HN 2.285 nan 8.290 nan 0.000 0.588 69 T N -2.396 112.159 114.554 0.002 0.000 3.003 69 T HA 0.442 4.792 4.350 0.000 0.000 0.261 69 T C 0.238 175.030 174.700 0.155 0.000 1.003 69 T CA 1.206 63.400 62.100 0.156 0.000 0.917 69 T CB 0.706 69.621 68.868 0.078 0.000 1.084 69 T HN 0.732 nan 8.240 nan 0.000 0.522 70 D N 0.316 120.635 120.400 -0.136 0.000 2.549 70 D HA 0.536 5.176 4.640 0.000 0.000 0.251 70 D C -1.224 174.903 176.300 -0.288 0.000 1.153 70 D CA -0.740 53.225 54.000 -0.058 0.000 0.861 70 D CB 0.718 41.484 40.800 -0.056 0.000 1.207 70 D HN 0.226 nan 8.370 nan 0.000 0.543 71 F N 1.181 121.210 119.950 0.131 0.000 2.611 71 F HA 0.680 5.207 4.527 -0.000 0.000 0.324 71 F C 0.459 176.434 175.800 0.292 0.000 1.061 71 F CA -0.992 57.131 58.000 0.205 0.000 0.954 71 F CB 2.692 41.839 39.000 0.244 0.000 1.301 71 F HN 0.127 nan 8.300 nan 0.000 0.482 72 T N 1.848 116.664 114.554 0.437 0.000 2.982 72 T HA 0.556 4.906 4.350 0.000 0.000 0.321 72 T C -2.193 172.416 174.700 -0.152 0.000 1.229 72 T CA -0.498 61.711 62.100 0.182 0.000 1.044 72 T CB 1.282 70.180 68.868 0.049 0.000 1.184 72 T HN 0.543 nan 8.240 nan 0.000 0.477 73 L N 4.140 124.971 121.223 -0.653 0.000 2.296 73 L HA 0.795 5.135 4.340 0.000 0.000 0.286 73 L C -0.384 176.162 176.870 -0.540 0.000 1.023 73 L CA 0.213 54.500 54.840 -0.923 0.000 0.812 73 L CB 1.742 42.722 42.059 -1.798 0.000 1.223 73 L HN 0.709 nan 8.230 nan 0.000 0.421 74 T N 6.459 120.787 114.554 -0.378 0.000 2.807 74 T HA 0.606 4.956 4.350 0.000 0.000 0.279 74 T C -0.293 174.191 174.700 -0.360 0.000 0.993 74 T CA -0.119 61.793 62.100 -0.313 0.000 0.970 74 T CB 0.937 69.676 68.868 -0.214 0.000 0.950 74 T HN 0.436 nan 8.240 nan 0.000 0.441 75 I N 3.117 123.432 120.570 -0.425 0.000 2.405 75 I HA 0.173 4.343 4.170 0.000 0.000 0.280 75 I C 1.635 177.508 176.117 -0.406 0.000 1.027 75 I CA -0.562 60.385 61.300 -0.587 0.000 1.161 75 I CB 1.526 39.099 38.000 -0.712 0.000 1.300 75 I HN 0.759 nan 8.210 nan 0.000 0.463 76 S N 5.141 120.639 115.700 -0.336 0.000 2.374 76 S HA -0.169 4.301 4.470 0.000 0.000 0.227 76 S C 1.082 175.564 174.600 -0.196 0.000 1.037 76 S CA 0.923 58.990 58.200 -0.222 0.000 1.024 76 S CB 0.021 63.118 63.200 -0.172 0.000 0.861 76 S HN 0.727 nan 8.310 nan 0.000 0.456 77 R N 0.082 120.445 120.500 -0.228 0.000 2.515 77 R HA 0.448 4.788 4.340 0.000 0.000 0.291 77 R C -1.772 174.413 176.300 -0.193 0.000 1.046 77 R CA -0.639 55.364 56.100 -0.162 0.000 0.914 77 R CB 0.970 31.208 30.300 -0.104 0.000 1.191 77 R HN 0.308 nan 8.270 nan 0.000 0.435 78 L N 4.940 126.065 121.223 -0.164 0.000 2.385 78 L HA 0.222 4.562 4.340 0.000 0.000 0.281 78 L C 0.428 177.297 176.870 -0.001 0.000 1.106 78 L CA -0.086 54.643 54.840 -0.185 0.000 0.856 78 L CB 0.635 42.519 42.059 -0.291 0.000 1.186 78 L HN 0.459 nan 8.230 nan 0.000 0.453 79 E N 4.479 124.691 120.200 0.020 0.000 2.280 79 E HA 0.212 4.562 4.350 0.000 0.000 0.264 79 E C -1.637 175.123 176.600 0.267 0.000 1.064 79 E CA -2.026 54.450 56.400 0.125 0.000 0.900 79 E CB 0.798 30.558 29.700 0.101 0.000 1.123 79 E HN 0.233 nan 8.360 nan 0.000 0.418 80 P HA -0.226 nan 4.420 nan 0.000 0.216 80 P C 1.003 178.516 177.300 0.356 0.000 1.154 80 P CA 1.617 64.901 63.100 0.308 0.000 0.865 80 P CB 0.211 31.989 31.700 0.129 0.000 0.789 81 E N -1.031 119.308 120.200 0.233 0.000 2.478 81 E HA -0.136 4.214 4.350 0.000 0.000 0.198 81 E C 0.631 177.370 176.600 0.231 0.000 1.046 81 E CA 0.885 57.405 56.400 0.201 0.000 0.870 81 E CB -0.776 29.009 29.700 0.141 0.000 0.818 81 E HN 0.318 nan 8.360 nan 0.000 0.527 82 D N 0.590 121.130 120.400 0.233 0.000 2.323 82 D HA 0.008 4.648 4.640 0.000 0.000 0.209 82 D C -0.182 176.188 176.300 0.116 0.000 0.973 82 D CA 0.235 54.361 54.000 0.210 0.000 0.874 82 D CB -0.239 40.591 40.800 0.049 0.000 0.930 82 D HN 0.139 nan 8.370 nan 0.000 0.521 83 F N 1.214 121.281 119.950 0.195 0.000 2.487 83 F HA 0.389 4.916 4.527 -0.000 0.000 0.364 83 F C 0.942 176.825 175.800 0.139 0.000 1.126 83 F CA -0.247 57.859 58.000 0.177 0.000 1.135 83 F CB 0.335 39.396 39.000 0.103 0.000 1.127 83 F HN -0.155 nan 8.300 nan 0.000 0.559 84 A N 1.893 124.851 122.820 0.231 0.000 2.806 84 A HA 0.805 5.125 4.320 0.000 0.000 0.310 84 A C -1.555 175.994 177.584 -0.059 0.000 1.169 84 A CA -0.740 51.315 52.037 0.029 0.000 0.621 84 A CB 0.628 19.545 19.000 -0.139 0.000 1.412 84 A HN 0.154 nan 8.150 nan 0.000 0.576 85 V N 0.585 120.374 119.914 -0.208 0.000 2.427 85 V HA 0.518 4.638 4.120 0.000 0.000 0.286 85 V C -1.333 174.489 176.094 -0.453 0.000 1.034 85 V CA -0.169 61.998 62.300 -0.221 0.000 0.893 85 V CB 0.724 32.443 31.823 -0.172 0.000 0.982 85 V HN 0.621 nan 8.190 nan 0.000 0.452 86 Y N 3.688 123.942 120.300 -0.077 0.000 2.352 86 Y HA 0.652 5.202 4.550 -0.000 0.000 0.339 86 Y C -0.560 175.358 175.900 0.029 0.000 0.992 86 Y CA -0.587 57.582 58.100 0.116 0.000 1.100 86 Y CB 1.638 40.239 38.460 0.235 0.000 1.192 86 Y HN 0.533 nan 8.280 nan 0.000 0.458 87 Y N 1.843 122.419 120.300 0.461 0.000 2.376 87 Y HA 0.525 5.075 4.550 -0.000 0.000 0.340 87 Y C 0.004 176.054 175.900 0.250 0.000 0.965 87 Y CA -1.400 56.902 58.100 0.336 0.000 1.078 87 Y CB 1.341 39.952 38.460 0.252 0.000 1.193 87 Y HN 0.725 nan 8.280 nan 0.000 0.452 88 c N 1.881 120.500 118.600 0.032 0.000 2.365 88 c HA 0.825 5.395 4.570 0.000 0.000 0.349 88 c C -0.530 173.507 174.090 -0.088 0.000 1.191 88 c CA -0.707 55.325 56.329 -0.496 0.000 2.114 88 c CB 1.217 43.031 42.510 -1.161 0.000 2.367 88 c HN 0.894 nan 8.230 nan 0.000 0.530 89 Q N 1.420 121.102 119.800 -0.197 0.000 2.309 89 Q HA 0.500 4.840 4.340 0.000 0.000 0.273 89 Q C -1.620 174.255 176.000 -0.208 0.000 1.040 89 Q CA -0.107 55.521 55.803 -0.291 0.000 0.834 89 Q CB 2.208 30.641 28.738 -0.508 0.000 1.345 89 Q HN 0.952 nan 8.270 nan 0.000 0.414 90 Q N 2.018 121.683 119.800 -0.225 0.000 2.282 90 Q HA 0.424 4.764 4.340 0.000 0.000 0.260 90 Q C -1.307 174.669 176.000 -0.040 0.000 0.964 90 Q CA -0.426 55.264 55.803 -0.188 0.000 0.880 90 Q CB 0.926 29.519 28.738 -0.242 0.000 1.286 90 Q HN 0.657 nan 8.270 nan 0.000 0.445 91 Y N -0.410 119.788 120.300 -0.170 0.000 2.685 91 Y HA 0.619 5.169 4.550 0.000 0.000 0.257 91 Y C 0.754 176.609 175.900 -0.076 0.000 1.053 91 Y CA -1.049 56.978 58.100 -0.122 0.000 1.106 91 Y CB 0.149 38.548 38.460 -0.102 0.000 1.193 91 Y HN 0.728 nan 8.280 nan 0.000 0.602 92 G N 0.803 109.470 108.800 -0.221 0.000 3.026 92 G HA2 0.283 4.243 3.960 0.000 0.000 0.208 92 G HA3 0.283 4.243 3.960 0.000 0.000 0.208 92 G C 0.096 174.950 174.900 -0.076 0.000 1.169 92 G CA 0.295 45.285 45.100 -0.183 0.000 0.788 92 G HN 0.543 nan 8.290 nan 0.000 0.533 93 Q N -2.652 117.124 119.800 -0.041 0.000 2.633 93 Q HA 0.406 4.746 4.340 0.000 0.000 0.289 93 Q C 0.305 176.305 176.000 0.000 0.000 0.940 93 Q CA -0.592 55.201 55.803 -0.017 0.000 0.785 93 Q CB 0.583 29.307 28.738 -0.022 0.000 1.467 93 Q HN -0.087 nan 8.270 nan 0.000 0.401 94 S N 0.192 115.893 115.700 0.002 0.000 2.365 94 S HA -0.126 4.344 4.470 0.000 0.000 0.225 94 S C 0.930 175.529 174.600 -0.002 0.000 1.039 94 S CA 1.183 59.385 58.200 0.005 0.000 1.033 94 S CB -0.256 62.946 63.200 0.002 0.000 0.887 94 S HN 0.526 nan 8.310 nan 0.000 0.447 95 L N 2.984 124.202 121.223 -0.008 0.000 2.404 95 L HA 0.205 4.545 4.340 0.000 0.000 0.277 95 L C 0.298 177.152 176.870 -0.027 0.000 1.184 95 L CA -0.332 54.500 54.840 -0.013 0.000 1.013 95 L CB 0.089 42.142 42.059 -0.010 0.000 1.318 95 L HN 0.136 nan 8.230 nan 0.000 0.435 96 S N 2.940 118.618 115.700 -0.037 0.000 2.576 96 S HA 0.463 4.933 4.470 0.000 0.000 0.276 96 S C 0.072 174.603 174.600 -0.115 0.000 1.339 96 S CA -0.064 58.085 58.200 -0.084 0.000 1.039 96 S CB 0.732 63.864 63.200 -0.114 0.000 0.902 96 S HN 0.738 nan 8.310 nan 0.000 0.516 97 T N 1.396 115.840 114.554 -0.184 0.000 2.900 97 T HA 0.684 5.034 4.350 0.000 0.000 0.303 97 T C -1.077 173.475 174.700 -0.247 0.000 1.142 97 T CA -0.688 61.334 62.100 -0.131 0.000 1.007 97 T CB 0.738 69.582 68.868 -0.041 0.000 1.156 97 T HN 0.390 nan 8.240 nan 0.000 0.490 98 F N 0.285 120.214 119.950 -0.034 0.000 2.507 98 F HA 0.730 5.257 4.527 -0.000 0.000 0.327 98 F C 1.234 177.047 175.800 0.023 0.000 1.068 98 F CA -0.379 57.608 58.000 -0.022 0.000 0.965 98 F CB 1.811 40.763 39.000 -0.081 0.000 1.192 98 F HN 1.034 nan 8.300 nan 0.000 0.476 99 G N 0.208 109.176 108.800 0.280 0.000 2.580 99 G HA2 0.220 4.180 3.960 0.000 0.000 0.278 99 G HA3 0.220 4.180 3.960 0.000 0.000 0.278 99 G C 0.076 175.152 174.900 0.293 0.000 1.212 99 G CA -0.456 44.765 45.100 0.202 0.000 0.939 99 G HN 0.734 nan 8.290 nan 0.000 0.513 100 Q N -0.397 119.530 119.800 0.211 0.000 2.482 100 Q HA 0.254 4.594 4.340 0.000 0.000 0.209 100 Q C 1.254 177.384 176.000 0.216 0.000 0.961 100 Q CA 0.485 56.418 55.803 0.216 0.000 0.945 100 Q CB 0.075 28.892 28.738 0.132 0.000 1.012 100 Q HN 1.009 nan 8.270 nan 0.000 0.515 101 G N 0.429 109.311 108.800 0.137 0.000 2.755 101 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 101 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 101 G C -0.587 174.247 174.900 -0.111 0.000 1.427 101 G CA -0.551 44.387 45.100 -0.270 0.000 0.873 101 G HN 0.080 nan 8.290 nan 0.000 0.580 102 T N 1.575 116.082 114.554 -0.079 0.000 2.848 102 T HA 0.545 4.895 4.350 0.000 0.000 0.285 102 T C 0.156 174.903 174.700 0.078 0.000 0.995 102 T CA -0.571 61.563 62.100 0.057 0.000 0.970 102 T CB 1.658 70.618 68.868 0.153 0.000 0.976 102 T HN 0.731 nan 8.240 nan 0.000 0.441 103 K N 2.952 123.404 120.400 0.086 0.000 2.211 103 K HA 0.539 4.859 4.320 0.000 0.000 0.275 103 K C -0.968 175.746 176.600 0.190 0.000 1.024 103 K CA -0.538 55.825 56.287 0.126 0.000 0.887 103 K CB 0.703 33.270 32.500 0.113 0.000 1.084 103 K HN 0.322 nan 8.250 nan 0.000 0.463 104 V N 5.831 125.898 119.914 0.255 0.000 2.277 104 V HA 0.129 4.249 4.120 0.000 0.000 0.269 104 V C -0.281 176.053 176.094 0.399 0.000 1.036 104 V CA -0.605 61.849 62.300 0.256 0.000 0.821 104 V CB 0.447 32.382 31.823 0.187 0.000 1.052 104 V HN 0.892 nan 8.190 nan 0.000 0.462 105 E N 4.096 124.546 120.200 0.416 0.000 2.239 105 E HA 0.691 5.041 4.350 0.000 0.000 0.261 105 E C -0.815 176.070 176.600 0.475 0.000 1.016 105 E CA -0.892 55.784 56.400 0.459 0.000 0.882 105 E CB 1.630 31.559 29.700 0.382 0.000 1.190 105 E HN 0.217 nan 8.360 nan 0.000 0.415 106 V N 1.206 121.151 119.914 0.053 0.000 2.583 106 V HA 0.134 4.254 4.120 0.000 0.000 0.287 106 V C 0.194 176.231 176.094 -0.094 0.000 1.051 106 V CA -0.428 61.689 62.300 -0.306 0.000 1.010 106 V CB 0.833 32.220 31.823 -0.726 0.000 0.988 106 V HN 0.647 nan 8.190 nan 0.000 0.478 107 K N 5.380 125.747 120.400 -0.056 0.000 2.211 107 K HA 0.622 4.942 4.320 0.000 0.000 0.275 107 K C -0.159 176.266 176.600 -0.293 0.000 1.024 107 K CA -0.646 55.603 56.287 -0.063 0.000 0.887 107 K CB 0.744 33.297 32.500 0.089 0.000 1.084 107 K HN 0.869 nan 8.250 nan 0.000 0.463 108 R N 0.454 120.590 120.500 -0.607 0.000 2.846 108 R HA 0.358 4.698 4.340 0.000 0.000 0.263 108 R C -0.920 175.212 176.300 -0.281 0.000 1.080 108 R CA -0.899 54.935 56.100 -0.445 0.000 0.961 108 R CB -0.025 29.957 30.300 -0.530 0.000 1.231 108 R HN 0.537 nan 8.270 nan 0.000 0.465 109 T N -0.996 113.485 114.554 -0.122 0.000 2.932 109 T HA 0.244 4.594 4.350 0.000 0.000 0.312 109 T C 0.578 175.353 174.700 0.125 0.000 1.071 109 T CA -0.781 61.327 62.100 0.014 0.000 1.128 109 T CB 0.623 69.499 68.868 0.013 0.000 0.984 109 T HN 0.342 nan 8.240 nan 0.000 0.549 110 V N 2.055 122.094 119.914 0.210 0.000 2.673 110 V HA 0.431 4.551 4.120 0.000 0.000 0.303 110 V C 0.761 177.001 176.094 0.243 0.000 1.046 110 V CA 0.299 62.784 62.300 0.308 0.000 1.126 110 V CB 0.035 31.996 31.823 0.230 0.000 0.934 110 V HN 1.266 nan 8.190 nan 0.000 0.487 111 A N 4.587 127.587 122.820 0.301 0.000 2.446 111 A HA 0.794 5.114 4.320 0.000 0.000 0.282 111 A C -0.046 177.599 177.584 0.101 0.000 1.102 111 A CA -0.139 52.005 52.037 0.178 0.000 0.737 111 A CB 1.083 20.175 19.000 0.154 0.000 1.212 111 A HN 1.333 nan 8.150 nan 0.000 0.434 112 A N 4.523 127.365 122.820 0.038 0.000 2.445 112 A HA 0.664 4.984 4.320 0.000 0.000 0.242 112 A C -1.990 175.532 177.584 -0.103 0.000 1.075 112 A CA -0.943 51.036 52.037 -0.097 0.000 0.777 112 A CB -0.299 18.691 19.000 -0.016 0.000 1.013 112 A HN 0.618 nan 8.150 nan 0.000 0.493 113 P HA 0.235 nan 4.420 nan 0.000 0.276 113 P C -0.527 176.733 177.300 -0.066 0.000 1.252 113 P CA -0.321 62.754 63.100 -0.042 0.000 0.802 113 P CB 1.050 32.663 31.700 -0.146 0.000 1.035 114 S N 0.261 115.952 115.700 -0.014 0.000 2.457 114 S HA 0.338 4.808 4.470 0.000 0.000 0.289 114 S C 0.004 174.441 174.600 -0.270 0.000 1.163 114 S CA -0.561 57.547 58.200 -0.153 0.000 1.078 114 S CB 0.457 63.645 63.200 -0.020 0.000 0.987 114 S HN 0.177 nan 8.310 nan 0.000 0.482 115 V N 4.860 124.494 119.914 -0.467 0.000 2.427 115 V HA 0.586 4.706 4.120 0.000 0.000 0.286 115 V C -0.853 174.845 176.094 -0.661 0.000 1.034 115 V CA -0.476 61.592 62.300 -0.386 0.000 0.893 115 V CB 0.612 32.285 31.823 -0.250 0.000 0.982 115 V HN 0.742 nan 8.190 nan 0.000 0.452 116 F N 4.204 124.128 119.950 -0.044 0.000 2.565 116 F HA 0.676 5.203 4.527 0.000 0.000 0.313 116 F C -0.241 175.467 175.800 -0.154 0.000 1.091 116 F CA -0.642 57.267 58.000 -0.151 0.000 0.915 116 F CB 2.001 40.889 39.000 -0.186 0.000 1.208 116 F HN 0.325 nan 8.300 nan 0.000 0.453 117 I N 2.652 123.179 120.570 -0.072 0.000 2.545 117 I HA 0.574 4.744 4.170 0.000 0.000 0.292 117 I C -1.803 174.224 176.117 -0.150 0.000 1.040 117 I CA -0.669 60.676 61.300 0.074 0.000 1.068 117 I CB 1.381 39.532 38.000 0.251 0.000 1.251 117 I HN 0.442 nan 8.210 nan 0.000 0.424 118 F N 7.471 127.551 119.950 0.215 0.000 2.493 118 F HA 0.579 5.106 4.527 -0.000 0.000 0.329 118 F C -2.316 173.443 175.800 -0.069 0.000 1.126 118 F CA -2.222 55.799 58.000 0.034 0.000 0.937 118 F CB 1.396 40.414 39.000 0.031 0.000 1.146 118 F HN 0.255 nan 8.300 nan 0.000 0.442 119 P HA 0.214 nan 4.420 nan 0.000 0.276 119 P C -2.547 174.637 177.300 -0.193 0.000 1.244 119 P CA -1.379 61.413 63.100 -0.512 0.000 0.801 119 P CB 0.086 31.178 31.700 -1.014 0.000 1.006 120 P HA 0.029 nan 4.420 nan 0.000 0.271 120 P C -0.260 176.934 177.300 -0.178 0.000 1.216 120 P CA 0.064 63.011 63.100 -0.256 0.000 0.776 120 P CB 0.374 31.781 31.700 -0.489 0.000 0.881 121 S N 1.300 116.923 115.700 -0.128 0.000 2.593 121 S HA 0.079 4.549 4.470 0.000 0.000 0.269 121 S C 0.887 175.443 174.600 -0.075 0.000 1.334 121 S CA -0.328 57.821 58.200 -0.085 0.000 1.015 121 S CB 0.375 63.532 63.200 -0.071 0.000 0.912 121 S HN 0.343 nan 8.310 nan 0.000 0.541 122 D N 0.906 121.281 120.400 -0.042 0.000 2.144 122 D HA -0.101 4.539 4.640 0.000 0.000 0.199 122 D C 1.766 178.048 176.300 -0.030 0.000 0.984 122 D CA 1.505 55.491 54.000 -0.023 0.000 0.834 122 D CB -0.331 40.465 40.800 -0.007 0.000 0.955 122 D HN 0.823 nan 8.370 nan 0.000 0.465 123 E N 1.133 121.311 120.200 -0.036 0.000 2.058 123 E HA -0.213 4.137 4.350 0.000 0.000 0.194 123 E C 1.962 178.536 176.600 -0.044 0.000 0.997 123 E CA 1.375 57.754 56.400 -0.035 0.000 0.801 123 E CB -0.253 29.425 29.700 -0.037 0.000 0.746 123 E HN 0.325 nan 8.360 nan 0.000 0.450 124 Q N -0.216 119.547 119.800 -0.062 0.000 2.079 124 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 124 Q C 2.325 178.282 176.000 -0.071 0.000 0.974 124 Q CA 1.357 57.117 55.803 -0.072 0.000 0.840 124 Q CB -0.165 28.514 28.738 -0.098 0.000 0.898 124 Q HN 0.395 nan 8.270 nan 0.000 0.430 125 L N 0.929 122.104 121.223 -0.080 0.000 2.187 125 L HA -0.206 4.134 4.340 0.000 0.000 0.213 125 L C 2.641 179.497 176.870 -0.023 0.000 1.100 125 L CA 1.262 56.066 54.840 -0.059 0.000 0.765 125 L CB -0.409 41.628 42.059 -0.037 0.000 0.904 125 L HN 0.234 nan 8.230 nan 0.000 0.437 126 K N -0.069 120.318 120.400 -0.021 0.000 2.211 126 K HA -0.165 4.155 4.320 0.000 0.000 0.203 126 K C 2.327 178.918 176.600 -0.014 0.000 1.050 126 K CA 1.390 57.670 56.287 -0.011 0.000 0.945 126 K CB 0.042 32.534 32.500 -0.012 0.000 0.732 126 K HN 0.297 nan 8.250 nan 0.000 0.451 127 S N -0.998 114.687 115.700 -0.024 0.000 2.453 127 S HA -0.012 4.458 4.470 0.000 0.000 0.231 127 S C 1.343 175.931 174.600 -0.019 0.000 1.005 127 S CA 1.353 59.539 58.200 -0.024 0.000 0.949 127 S CB -0.027 63.154 63.200 -0.033 0.000 0.774 127 S HN 0.547 nan 8.310 nan 0.000 0.510 128 G N -0.695 108.093 108.800 -0.019 0.000 2.184 128 G HA2 -0.141 3.819 3.960 0.000 0.000 0.206 128 G HA3 -0.141 3.819 3.960 0.000 0.000 0.206 128 G C 0.148 175.038 174.900 -0.016 0.000 0.995 128 G CA 0.109 45.203 45.100 -0.009 0.000 0.651 128 G HN 0.710 nan 8.290 nan 0.000 0.511 129 T N 0.436 114.966 114.554 -0.040 0.000 2.908 129 T HA 0.783 5.133 4.350 0.000 0.000 0.290 129 T C -0.183 174.449 174.700 -0.115 0.000 1.034 129 T CA 0.348 62.414 62.100 -0.058 0.000 1.010 129 T CB 2.055 70.889 68.868 -0.055 0.000 1.068 129 T HN 1.430 nan 8.240 nan 0.000 0.481 130 A N 1.662 124.390 122.820 -0.154 0.000 2.319 130 A HA 0.713 5.033 4.320 0.000 0.000 0.310 130 A C -0.289 177.135 177.584 -0.267 0.000 1.152 130 A CA -0.674 51.176 52.037 -0.311 0.000 0.783 130 A CB 0.912 19.605 19.000 -0.513 0.000 1.184 130 A HN 0.638 nan 8.150 nan 0.000 0.474 131 S N 1.380 116.926 115.700 -0.256 0.000 2.530 131 S HA 0.503 4.973 4.470 0.000 0.000 0.322 131 S C -0.338 174.150 174.600 -0.187 0.000 1.085 131 S CA -0.455 57.627 58.200 -0.196 0.000 1.096 131 S CB 1.245 64.366 63.200 -0.131 0.000 0.988 131 S HN 0.590 nan 8.310 nan 0.000 0.466 132 V N 4.168 123.960 119.914 -0.203 0.000 2.394 132 V HA 0.476 4.596 4.120 0.000 0.000 0.282 132 V C -0.091 176.035 176.094 0.055 0.000 1.031 132 V CA -0.643 61.616 62.300 -0.069 0.000 0.881 132 V CB 1.333 33.081 31.823 -0.126 0.000 0.982 132 V HN 0.630 nan 8.190 nan 0.000 0.451 133 V N 3.917 124.016 119.914 0.308 0.000 2.513 133 V HA 0.472 4.592 4.120 0.000 0.000 0.299 133 V C -0.190 176.318 176.094 0.689 0.000 1.035 133 V CA -0.476 62.088 62.300 0.441 0.000 0.889 133 V CB 1.798 33.774 31.823 0.255 0.000 0.988 133 V HN 1.016 nan 8.190 nan 0.000 0.440 134 c N 6.607 125.600 118.600 0.655 0.000 2.396 134 c HA 0.803 5.373 4.570 0.000 0.000 0.321 134 c C -0.746 173.545 174.090 0.335 0.000 1.233 134 c CA -0.558 56.021 56.329 0.416 0.000 1.440 134 c CB 0.600 43.128 42.510 0.031 0.000 2.110 134 c HN 0.866 nan 8.230 nan 0.000 0.473 135 L N 6.263 127.699 121.223 0.356 0.000 2.329 135 L HA 0.802 5.142 4.340 0.000 0.000 0.279 135 L C -1.282 175.750 176.870 0.270 0.000 1.014 135 L CA -0.204 54.846 54.840 0.350 0.000 0.814 135 L CB 1.520 43.870 42.059 0.485 0.000 1.257 135 L HN 0.590 nan 8.230 nan 0.000 0.424 136 L N 4.868 126.237 121.223 0.243 0.000 2.318 136 L HA 0.486 4.826 4.340 0.000 0.000 0.277 136 L C -0.476 176.625 176.870 0.384 0.000 1.008 136 L CA -0.175 54.786 54.840 0.202 0.000 0.846 136 L CB 0.939 43.018 42.059 0.033 0.000 1.220 136 L HN 0.633 nan 8.230 nan 0.000 0.423 137 N N 2.447 121.355 118.700 0.346 0.000 2.426 137 N HA 0.288 5.028 4.740 0.000 0.000 0.275 137 N C -0.465 175.212 175.510 0.278 0.000 1.019 137 N CA -0.213 53.028 53.050 0.319 0.000 0.941 137 N CB 0.491 39.189 38.487 0.350 0.000 1.123 137 N HN 0.425 nan 8.380 nan 0.000 0.486 138 N N 1.674 120.474 118.700 0.167 0.000 2.629 138 N HA -0.224 4.516 4.740 0.000 0.000 0.278 138 N C -1.514 174.058 175.510 0.103 0.000 1.102 138 N CA 1.176 54.257 53.050 0.053 0.000 0.759 138 N CB -1.272 37.247 38.487 0.053 0.000 0.911 138 N HN 0.486 nan 8.380 nan 0.000 0.553 139 F N -1.226 118.769 119.950 0.076 0.000 2.618 139 F HA 0.874 5.401 4.527 0.000 0.000 0.332 139 F C -0.451 175.506 175.800 0.262 0.000 1.061 139 F CA -1.452 56.563 58.000 0.025 0.000 0.974 139 F CB 1.459 40.311 39.000 -0.247 0.000 1.310 139 F HN 0.071 nan 8.300 nan 0.000 0.491 140 Y N 1.354 121.885 120.300 0.384 0.000 2.465 140 Y HA 0.454 5.004 4.550 0.000 0.000 0.323 140 Y C -3.017 173.191 175.900 0.513 0.000 1.191 140 Y CA -2.170 56.180 58.100 0.416 0.000 1.082 140 Y CB 2.181 40.762 38.460 0.202 0.000 1.334 140 Y HN 0.550 nan 8.280 nan 0.000 0.449 141 P HA 0.116 nan 4.420 nan 0.000 0.274 141 P C 0.128 177.367 177.300 -0.101 0.000 1.260 141 P CA 0.004 62.571 63.100 -0.888 0.000 0.793 141 P CB 1.017 32.334 31.700 -0.638 0.000 1.048 142 R N -0.080 120.241 120.500 -0.297 0.000 2.152 142 R HA -0.116 4.224 4.340 0.000 0.000 0.232 142 R C 0.078 176.419 176.300 0.067 0.000 1.117 142 R CA 1.003 56.956 56.100 -0.244 0.000 0.981 142 R CB -0.302 29.480 30.300 -0.863 0.000 0.870 142 R HN 0.452 nan 8.270 nan 0.000 0.451 143 E N 0.659 120.821 120.200 -0.064 0.000 2.383 143 E HA 0.178 4.528 4.350 0.000 0.000 0.257 143 E C -0.922 175.632 176.600 -0.076 0.000 1.079 143 E CA 0.423 56.774 56.400 -0.081 0.000 0.934 143 E CB 1.270 30.883 29.700 -0.144 0.000 0.978 143 E HN 0.370 nan 8.360 nan 0.000 0.462 144 A N 3.697 126.487 122.820 -0.050 0.000 2.587 144 A HA 0.721 5.041 4.320 0.000 0.000 0.293 144 A C -1.051 176.473 177.584 -0.100 0.000 1.087 144 A CA -0.890 51.077 52.037 -0.117 0.000 0.692 144 A CB 1.634 20.440 19.000 -0.323 0.000 1.291 144 A HN 0.403 nan 8.150 nan 0.000 0.407 145 K N 1.465 121.798 120.400 -0.112 0.000 2.541 145 K HA 0.617 4.937 4.320 0.000 0.000 0.250 145 K C -1.555 174.977 176.600 -0.115 0.000 0.950 145 K CA -0.403 55.831 56.287 -0.088 0.000 0.805 145 K CB 1.772 34.229 32.500 -0.071 0.000 1.166 145 K HN 0.525 nan 8.250 nan 0.000 0.430 146 V N 3.339 123.186 119.914 -0.112 0.000 2.716 146 V HA 0.424 4.544 4.120 0.000 0.000 0.304 146 V C -0.463 175.527 176.094 -0.172 0.000 1.053 146 V CA -0.634 61.554 62.300 -0.186 0.000 0.984 146 V CB 1.640 33.340 31.823 -0.205 0.000 1.021 146 V HN 0.795 nan 8.190 nan 0.000 0.467 147 Q N 1.569 121.210 119.800 -0.264 0.000 2.275 147 Q HA 0.310 4.650 4.340 0.000 0.000 0.258 147 Q C -1.840 174.033 176.000 -0.213 0.000 0.960 147 Q CA -0.401 55.310 55.803 -0.154 0.000 0.801 147 Q CB 2.112 30.798 28.738 -0.086 0.000 1.302 147 Q HN 0.753 nan 8.270 nan 0.000 0.433 148 W N 2.656 123.965 121.300 0.015 0.000 2.261 148 W HA 0.410 5.070 4.660 -0.000 0.000 0.323 148 W C 0.131 176.644 176.519 -0.009 0.000 1.243 148 W CA -0.154 57.206 57.345 0.024 0.000 1.210 148 W CB 0.921 30.414 29.460 0.054 0.000 1.149 148 W HN 0.191 nan 8.180 nan 0.000 0.562 149 K N 2.230 122.763 120.400 0.222 0.000 2.565 149 K HA 0.466 4.786 4.320 0.000 0.000 0.249 149 K C -1.570 175.025 176.600 -0.009 0.000 0.958 149 K CA -0.867 55.457 56.287 0.062 0.000 0.806 149 K CB 2.279 34.774 32.500 -0.009 0.000 1.194 149 K HN 0.127 nan 8.250 nan 0.000 0.434 150 V N 3.451 123.293 119.914 -0.120 0.000 2.357 150 V HA 0.137 4.257 4.120 0.000 0.000 0.284 150 V C -0.232 175.660 176.094 -0.336 0.000 1.018 150 V CA -0.562 61.532 62.300 -0.342 0.000 0.841 150 V CB 1.228 32.784 31.823 -0.445 0.000 0.991 150 V HN 0.875 nan 8.190 nan 0.000 0.437 151 D N 4.277 124.491 120.400 -0.311 0.000 2.689 151 D HA -0.249 4.391 4.640 0.000 0.000 0.237 151 D C 0.939 177.153 176.300 -0.144 0.000 1.148 151 D CA 1.293 55.172 54.000 -0.203 0.000 0.656 151 D CB -0.963 39.730 40.800 -0.178 0.000 1.050 151 D HN 1.042 nan 8.370 nan 0.000 0.426 152 N N -1.950 116.676 118.700 -0.125 0.000 2.714 152 N HA -0.300 4.440 4.740 0.000 0.000 0.250 152 N C -0.433 175.030 175.510 -0.078 0.000 1.117 152 N CA 0.707 53.706 53.050 -0.085 0.000 0.719 152 N CB -0.507 37.939 38.487 -0.068 0.000 1.081 152 N HN 0.458 nan 8.380 nan 0.000 0.557 153 A N 1.072 123.833 122.820 -0.099 0.000 2.273 153 A HA 0.539 4.859 4.320 0.000 0.000 0.315 153 A C 0.006 177.560 177.584 -0.049 0.000 1.256 153 A CA -0.500 51.487 52.037 -0.083 0.000 0.851 153 A CB 1.080 20.004 19.000 -0.126 0.000 1.172 153 A HN 0.334 nan 8.150 nan 0.000 0.508 154 L N 2.642 123.852 121.223 -0.021 0.000 2.584 154 L HA 0.085 4.425 4.340 0.000 0.000 0.272 154 L C 0.300 177.188 176.870 0.029 0.000 1.195 154 L CA 0.861 55.709 54.840 0.012 0.000 0.920 154 L CB 0.225 42.289 42.059 0.008 0.000 1.173 154 L HN 0.679 nan 8.230 nan 0.000 0.489 155 Q N 3.369 123.218 119.800 0.081 0.000 2.260 155 Q HA 0.562 4.902 4.340 0.000 0.000 0.238 155 Q C -0.781 175.273 176.000 0.090 0.000 0.948 155 Q CA -0.372 55.482 55.803 0.086 0.000 0.895 155 Q CB 1.705 30.527 28.738 0.139 0.000 1.218 155 Q HN 0.778 nan 8.270 nan 0.000 0.470 156 S N -1.126 114.612 115.700 0.064 0.000 2.533 156 S HA 0.541 5.011 4.470 0.000 0.000 0.271 156 S C 0.285 174.912 174.600 0.045 0.000 1.143 156 S CA -0.252 57.983 58.200 0.058 0.000 0.891 156 S CB 1.808 65.032 63.200 0.040 0.000 1.105 156 S HN 0.861 nan 8.310 nan 0.000 0.468 157 G N 2.173 111.001 108.800 0.047 0.000 2.186 157 G HA2 -0.305 3.655 3.960 0.000 0.000 0.266 157 G HA3 -0.305 3.655 3.960 0.000 0.000 0.266 157 G C 0.191 175.104 174.900 0.022 0.000 0.982 157 G CA 0.710 45.830 45.100 0.034 0.000 0.670 157 G HN 0.901 nan 8.290 nan 0.000 0.533 158 N N -0.488 118.221 118.700 0.016 0.000 2.291 158 N HA 0.307 5.047 4.740 0.000 0.000 0.244 158 N C 0.243 175.716 175.510 -0.063 0.000 1.216 158 N CA 0.677 53.715 53.050 -0.019 0.000 0.879 158 N CB 0.233 38.705 38.487 -0.024 0.000 1.167 158 N HN 0.910 nan 8.380 nan 0.000 0.515 159 S N -0.917 114.773 115.700 -0.018 0.000 2.651 159 S HA 0.654 5.124 4.470 0.000 0.000 0.279 159 S C -1.090 173.546 174.600 0.060 0.000 1.148 159 S CA -0.671 57.518 58.200 -0.018 0.000 0.837 159 S CB 2.606 65.818 63.200 0.020 0.000 1.138 159 S HN 0.114 nan 8.310 nan 0.000 0.478 160 Q N 0.063 119.916 119.800 0.088 0.000 2.418 160 Q HA 0.500 4.840 4.340 0.000 0.000 0.282 160 Q C -1.673 174.407 176.000 0.134 0.000 1.044 160 Q CA -0.721 55.138 55.803 0.094 0.000 0.813 160 Q CB 2.756 31.528 28.738 0.056 0.000 1.428 160 Q HN 0.891 nan 8.270 nan 0.000 0.402 161 E N -0.132 120.142 120.200 0.122 0.000 2.393 161 E HA 0.754 5.104 4.350 0.000 0.000 0.273 161 E C -1.292 175.373 176.600 0.108 0.000 0.918 161 E CA -0.883 55.598 56.400 0.134 0.000 0.773 161 E CB 2.415 32.204 29.700 0.148 0.000 1.275 161 E HN 0.291 nan 8.360 nan 0.000 0.451 162 S N 0.872 116.642 115.700 0.116 0.000 2.541 162 S HA 0.560 5.030 4.470 0.000 0.000 0.280 162 S C -1.360 173.316 174.600 0.128 0.000 1.112 162 S CA -0.587 57.675 58.200 0.103 0.000 0.925 162 S CB 1.638 64.890 63.200 0.086 0.000 1.067 162 S HN 0.403 nan 8.310 nan 0.000 0.479 163 V N 3.500 123.489 119.914 0.124 0.000 2.680 163 V HA 0.599 4.719 4.120 0.000 0.000 0.309 163 V C 0.501 176.682 176.094 0.145 0.000 1.052 163 V CA -0.718 61.676 62.300 0.157 0.000 0.908 163 V CB 2.086 33.998 31.823 0.149 0.000 1.001 163 V HN 1.048 nan 8.190 nan 0.000 0.431 164 T N 0.669 115.316 114.554 0.155 0.000 2.847 164 T HA 0.466 4.816 4.350 0.000 0.000 0.279 164 T C -0.062 174.735 174.700 0.161 0.000 0.984 164 T CA -0.742 61.427 62.100 0.116 0.000 0.988 164 T CB 1.032 69.936 68.868 0.061 0.000 1.040 164 T HN 0.559 nan 8.240 nan 0.000 0.528 165 E N 0.720 120.974 120.200 0.090 0.000 2.392 165 E HA 0.070 4.420 4.350 0.000 0.000 0.256 165 E C 0.159 176.706 176.600 -0.090 0.000 1.145 165 E CA -0.277 56.172 56.400 0.081 0.000 0.929 165 E CB 0.488 30.214 29.700 0.042 0.000 0.998 165 E HN 0.737 nan 8.360 nan 0.000 0.442 166 Q N 1.506 121.167 119.800 -0.232 0.000 2.274 166 Q HA -0.069 4.271 4.340 0.000 0.000 0.280 166 Q C -0.602 175.203 176.000 -0.325 0.000 1.047 166 Q CA 0.043 55.474 55.803 -0.620 0.000 0.907 166 Q CB 0.397 28.812 28.738 -0.537 0.000 1.171 166 Q HN 0.312 nan 8.270 nan 0.000 0.381 167 D N 1.664 121.866 120.400 -0.331 0.000 2.493 167 D HA -0.076 4.564 4.640 0.000 0.000 0.240 167 D C 0.887 177.084 176.300 -0.172 0.000 1.142 167 D CA 0.743 54.625 54.000 -0.197 0.000 0.872 167 D CB 0.867 41.563 40.800 -0.173 0.000 1.173 167 D HN 0.608 nan 8.370 nan 0.000 0.467 168 S N 3.320 118.952 115.700 -0.114 0.000 2.423 168 S HA -0.160 4.310 4.470 0.000 0.000 0.231 168 S C 1.429 175.967 174.600 -0.102 0.000 1.014 168 S CA 0.732 58.875 58.200 -0.095 0.000 0.965 168 S CB -0.026 63.144 63.200 -0.050 0.000 0.785 168 S HN 0.507 nan 8.310 nan 0.000 0.495 169 K N 1.298 121.641 120.400 -0.096 0.000 2.108 169 K HA 0.031 4.351 4.320 0.000 0.000 0.204 169 K C 1.379 177.915 176.600 -0.107 0.000 1.036 169 K CA 1.279 57.514 56.287 -0.087 0.000 0.965 169 K CB -0.194 32.269 32.500 -0.062 0.000 0.804 169 K HN 0.567 nan 8.250 nan 0.000 0.454 170 D N -0.613 119.719 120.400 -0.114 0.000 2.349 170 D HA 0.042 4.682 4.640 0.000 0.000 0.214 170 D C -0.279 175.917 176.300 -0.172 0.000 1.063 170 D CA -0.047 53.881 54.000 -0.121 0.000 0.847 170 D CB 0.462 41.212 40.800 -0.084 0.000 0.933 170 D HN -0.127 nan 8.370 nan 0.000 0.513 171 S N -0.640 114.930 115.700 -0.217 0.000 3.581 171 S HA -0.184 4.286 4.470 0.000 0.000 0.354 171 S C 0.437 174.871 174.600 -0.278 0.000 1.059 171 S CA 1.027 59.055 58.200 -0.287 0.000 1.060 171 S CB -2.464 60.535 63.200 -0.335 0.000 0.908 171 S HN 0.844 nan 8.310 nan 0.000 0.475 172 T N -1.881 112.508 114.554 -0.275 0.000 2.938 172 T HA 0.800 5.150 4.350 0.000 0.000 0.285 172 T C -0.513 173.882 174.700 -0.508 0.000 1.028 172 T CA -0.752 61.206 62.100 -0.235 0.000 1.005 172 T CB 1.266 70.059 68.868 -0.125 0.000 1.157 172 T HN 0.136 nan 8.240 nan 0.000 0.550 173 Y N -0.662 119.362 120.300 -0.460 0.000 2.562 173 Y HA 0.679 5.229 4.550 0.000 0.000 0.343 173 Y C 0.405 175.868 175.900 -0.729 0.000 1.025 173 Y CA -0.822 56.928 58.100 -0.584 0.000 1.082 173 Y CB 2.689 40.733 38.460 -0.694 0.000 1.264 173 Y HN 0.737 nan 8.280 nan 0.000 0.478 174 S N 2.121 117.763 115.700 -0.097 0.000 2.536 174 S HA 0.667 5.137 4.470 0.000 0.000 0.287 174 S C -1.661 173.117 174.600 0.296 0.000 1.101 174 S CA -0.737 57.548 58.200 0.142 0.000 0.950 174 S CB 1.461 64.731 63.200 0.116 0.000 1.056 174 S HN 0.565 nan 8.310 nan 0.000 0.481 175 L N 2.200 123.682 121.223 0.431 0.000 2.386 175 L HA 0.770 5.110 4.340 0.000 0.000 0.271 175 L C -0.763 176.253 176.870 0.242 0.000 0.993 175 L CA -0.186 54.849 54.840 0.324 0.000 0.819 175 L CB 1.985 44.253 42.059 0.348 0.000 1.294 175 L HN 0.648 nan 8.230 nan 0.000 0.414 176 S N 2.673 118.493 115.700 0.200 0.000 2.552 176 S HA 0.577 5.047 4.470 0.000 0.000 0.314 176 S C -0.975 173.749 174.600 0.207 0.000 1.099 176 S CA -0.390 57.927 58.200 0.195 0.000 1.070 176 S CB 1.393 64.682 63.200 0.147 0.000 0.998 176 S HN 0.655 nan 8.310 nan 0.000 0.474 177 S N 3.670 119.537 115.700 0.278 0.000 2.552 177 S HA 0.656 5.126 4.470 0.000 0.000 0.314 177 S C -0.833 174.055 174.600 0.480 0.000 1.099 177 S CA -0.423 58.002 58.200 0.375 0.000 1.070 177 S CB 1.015 64.469 63.200 0.423 0.000 0.998 177 S HN 0.721 nan 8.310 nan 0.000 0.474 178 T N 5.387 120.106 114.554 0.275 0.000 2.770 178 T HA 0.432 4.782 4.350 0.000 0.000 0.283 178 T C -0.699 173.907 174.700 -0.157 0.000 0.988 178 T CA -0.425 61.726 62.100 0.084 0.000 0.957 178 T CB 0.978 69.862 68.868 0.028 0.000 0.930 178 T HN 0.554 nan 8.240 nan 0.000 0.443 179 L N 4.049 124.941 121.223 -0.552 0.000 2.264 179 L HA 0.547 4.887 4.340 0.000 0.000 0.289 179 L C -0.181 176.457 176.870 -0.385 0.000 1.044 179 L CA 0.234 54.618 54.840 -0.759 0.000 0.807 179 L CB 0.912 42.075 42.059 -1.493 0.000 1.192 179 L HN 0.568 nan 8.230 nan 0.000 0.425 180 T N 6.466 120.882 114.554 -0.230 0.000 2.794 180 T HA 0.705 5.055 4.350 0.000 0.000 0.280 180 T C -0.447 174.200 174.700 -0.089 0.000 0.987 180 T CA -0.326 61.688 62.100 -0.143 0.000 0.993 180 T CB 0.921 69.733 68.868 -0.093 0.000 0.939 180 T HN 0.476 nan 8.240 nan 0.000 0.449 181 L N 1.710 122.895 121.223 -0.063 0.000 2.409 181 L HA 0.576 4.916 4.340 0.000 0.000 0.255 181 L C 0.311 177.189 176.870 0.014 0.000 1.027 181 L CA -1.197 53.651 54.840 0.013 0.000 0.834 181 L CB 2.425 44.545 42.059 0.101 0.000 1.426 181 L HN 0.709 nan 8.230 nan 0.000 0.411 182 S N -0.446 115.284 115.700 0.049 0.000 2.603 182 S HA 0.162 4.632 4.470 0.000 0.000 0.268 182 S C 0.785 175.434 174.600 0.081 0.000 1.317 182 S CA -0.453 57.772 58.200 0.041 0.000 1.012 182 S CB 1.456 64.681 63.200 0.041 0.000 0.926 182 S HN 0.761 nan 8.310 nan 0.000 0.539 183 K N 1.187 121.624 120.400 0.062 0.000 2.160 183 K HA -0.177 4.143 4.320 0.000 0.000 0.206 183 K C 2.103 178.787 176.600 0.139 0.000 1.047 183 K CA 1.419 57.772 56.287 0.111 0.000 0.930 183 K CB -0.833 31.707 32.500 0.066 0.000 0.720 183 K HN 0.781 nan 8.250 nan 0.000 0.450 184 A N 1.758 124.628 122.820 0.083 0.000 1.858 184 A HA -0.200 4.120 4.320 0.000 0.000 0.216 184 A C 1.764 179.379 177.584 0.053 0.000 1.190 184 A CA 1.964 54.033 52.037 0.054 0.000 0.617 184 A CB -0.643 18.377 19.000 0.033 0.000 0.827 184 A HN 0.413 nan 8.150 nan 0.000 0.443 185 D N -1.672 118.780 120.400 0.087 0.000 2.144 185 D HA -0.169 4.471 4.640 0.000 0.000 0.199 185 D C 1.713 178.115 176.300 0.170 0.000 0.984 185 D CA 1.680 55.745 54.000 0.109 0.000 0.834 185 D CB -0.382 40.517 40.800 0.164 0.000 0.955 185 D HN 0.592 nan 8.370 nan 0.000 0.465 186 Y N 2.050 122.414 120.300 0.107 0.000 2.181 186 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 186 Y C 1.560 177.555 175.900 0.158 0.000 1.146 186 Y CA 1.409 59.610 58.100 0.168 0.000 1.164 186 Y CB -0.129 38.348 38.460 0.029 0.000 0.982 186 Y HN -0.067 nan 8.280 nan 0.000 0.515 187 E N -0.003 120.181 120.200 -0.027 0.000 2.438 187 E HA -0.053 4.297 4.350 0.000 0.000 0.192 187 E C 1.295 177.801 176.600 -0.158 0.000 1.110 187 E CA 0.160 56.487 56.400 -0.120 0.000 0.893 187 E CB 0.040 29.737 29.700 -0.005 0.000 0.990 187 E HN 0.573 nan 8.360 nan 0.000 0.490 188 K N -0.330 119.910 120.400 -0.265 0.000 2.329 188 K HA 0.098 4.418 4.320 0.000 0.000 0.198 188 K C 0.803 177.094 176.600 -0.516 0.000 1.085 188 K CA 0.337 56.365 56.287 -0.431 0.000 0.961 188 K CB 0.460 32.578 32.500 -0.636 0.000 0.971 188 K HN 0.118 nan 8.250 nan 0.000 0.502 189 H N -0.059 118.969 119.070 -0.070 0.000 2.585 189 H HA 0.225 4.781 4.556 -0.000 0.000 0.338 189 H C 0.671 175.890 175.328 -0.182 0.000 1.295 189 H CA -0.151 55.796 56.048 -0.168 0.000 1.356 189 H CB 1.756 31.336 29.762 -0.303 0.000 1.736 189 H HN -0.181 nan 8.280 nan 0.000 0.629 190 K N -0.034 120.296 120.400 -0.117 0.000 2.354 190 K HA 0.169 4.489 4.320 0.000 0.000 0.210 190 K C -0.316 176.185 176.600 -0.164 0.000 1.184 190 K CA 0.272 56.505 56.287 -0.090 0.000 0.880 190 K CB 0.168 32.636 32.500 -0.053 0.000 1.328 190 K HN 0.258 nan 8.250 nan 0.000 0.466 191 V N 3.434 123.184 119.914 -0.273 0.000 2.353 191 V HA 0.264 4.384 4.120 0.000 0.000 0.264 191 V C -0.995 174.807 176.094 -0.488 0.000 1.049 191 V CA -0.469 61.660 62.300 -0.286 0.000 0.896 191 V CB 0.057 31.773 31.823 -0.179 0.000 1.025 191 V HN 0.146 nan 8.190 nan 0.000 0.475 192 Y N 3.592 123.629 120.300 -0.438 0.000 2.385 192 Y HA 0.676 5.226 4.550 0.000 0.000 0.341 192 Y C 0.526 176.252 175.900 -0.291 0.000 0.965 192 Y CA -0.198 57.663 58.100 -0.397 0.000 1.180 192 Y CB 1.470 39.526 38.460 -0.673 0.000 1.139 192 Y HN 0.700 nan 8.280 nan 0.000 0.502 193 A N 2.041 124.891 122.820 0.050 0.000 2.386 193 A HA 0.747 5.067 4.320 0.000 0.000 0.308 193 A C -1.370 176.227 177.584 0.022 0.000 1.128 193 A CA -0.708 51.348 52.037 0.032 0.000 0.789 193 A CB 1.292 20.268 19.000 -0.040 0.000 1.325 193 A HN 0.783 nan 8.150 nan 0.000 0.437 194 c N 1.087 119.601 118.600 -0.143 0.000 2.344 194 c HA 0.668 5.238 4.570 0.000 0.000 0.326 194 c C -0.397 173.519 174.090 -0.291 0.000 1.201 194 c CA -0.378 55.693 56.329 -0.431 0.000 1.410 194 c CB -0.264 41.947 42.510 -0.499 0.000 2.070 194 c HN 0.914 nan 8.230 nan 0.000 0.445 195 E N 4.647 124.675 120.200 -0.288 0.000 2.134 195 E HA 0.601 4.951 4.350 0.000 0.000 0.278 195 E C -1.259 175.219 176.600 -0.205 0.000 0.959 195 E CA -0.325 55.958 56.400 -0.195 0.000 0.783 195 E CB 1.310 30.927 29.700 -0.138 0.000 1.095 195 E HN 0.611 nan 8.360 nan 0.000 0.399 196 V N 4.169 123.977 119.914 -0.176 0.000 2.459 196 V HA 0.342 4.462 4.120 0.000 0.000 0.295 196 V C -0.171 175.850 176.094 -0.123 0.000 1.029 196 V CA -0.530 61.669 62.300 -0.169 0.000 0.874 196 V CB 1.944 33.654 31.823 -0.188 0.000 0.985 196 V HN 0.739 nan 8.190 nan 0.000 0.438 197 T N 4.897 119.385 114.554 -0.111 0.000 2.809 197 T HA 0.515 4.865 4.350 0.000 0.000 0.284 197 T C -0.934 173.736 174.700 -0.050 0.000 0.992 197 T CA -0.290 61.765 62.100 -0.075 0.000 0.957 197 T CB 0.349 69.172 68.868 -0.076 0.000 0.942 197 T HN 0.766 nan 8.240 nan 0.000 0.439 198 H N 1.975 120.962 119.070 -0.138 0.000 2.996 198 H HA 0.243 4.800 4.556 0.000 0.000 0.368 198 H C 0.483 175.767 175.328 -0.074 0.000 1.185 198 H CA -0.468 55.498 56.048 -0.137 0.000 1.160 198 H CB 2.119 31.761 29.762 -0.201 0.000 1.820 198 H HN 0.646 nan 8.280 nan 0.000 0.547 199 Q N 2.358 121.869 119.800 -0.481 0.000 2.234 199 Q HA -0.064 4.276 4.340 0.000 0.000 0.206 199 Q C 1.411 177.443 176.000 0.054 0.000 0.980 199 Q CA 1.756 57.446 55.803 -0.189 0.000 0.869 199 Q CB -0.202 28.399 28.738 -0.228 0.000 0.912 199 Q HN 0.852 nan 8.270 nan 0.000 0.436 200 G N 0.236 109.282 108.800 0.411 0.000 2.559 200 G HA2 0.002 3.962 3.960 0.000 0.000 0.216 200 G HA3 0.002 3.962 3.960 0.000 0.000 0.216 200 G C 0.296 175.292 174.900 0.160 0.000 1.126 200 G CA 0.064 45.362 45.100 0.331 0.000 0.778 200 G HN 0.207 nan 8.290 nan 0.000 0.543 201 L N 1.300 122.601 121.223 0.130 0.000 2.305 201 L HA 0.224 4.564 4.340 0.000 0.000 0.284 201 L C 1.808 178.688 176.870 0.018 0.000 1.013 201 L CA -0.492 54.375 54.840 0.044 0.000 0.819 201 L CB 1.925 43.994 42.059 0.016 0.000 1.227 201 L HN 0.197 nan 8.230 nan 0.000 0.417 202 S N 1.826 117.531 115.700 0.008 0.000 2.369 202 S HA -0.144 4.326 4.470 0.000 0.000 0.225 202 S C 0.807 175.401 174.600 -0.011 0.000 1.043 202 S CA 1.181 59.380 58.200 -0.001 0.000 1.074 202 S CB -0.292 62.906 63.200 -0.003 0.000 0.962 202 S HN 0.726 nan 8.310 nan 0.000 0.433 203 S N 0.684 116.373 115.700 -0.017 0.000 2.570 203 S HA 0.725 5.195 4.470 0.000 0.000 0.286 203 S C -3.385 171.194 174.600 -0.034 0.000 1.099 203 S CA -1.871 56.314 58.200 -0.025 0.000 0.913 203 S CB 1.197 64.382 63.200 -0.025 0.000 1.085 203 S HN 0.108 nan 8.310 nan 0.000 0.480 204 P HA 0.131 nan 4.420 nan 0.000 0.264 204 P C -1.035 176.228 177.300 -0.063 0.000 1.173 204 P CA -0.096 62.970 63.100 -0.056 0.000 0.761 204 P CB 0.277 31.941 31.700 -0.060 0.000 0.794 205 V N 3.488 123.355 119.914 -0.079 0.000 2.513 205 V HA 0.436 4.556 4.120 0.000 0.000 0.299 205 V C 0.308 176.340 176.094 -0.104 0.000 1.035 205 V CA -0.169 62.079 62.300 -0.087 0.000 0.889 205 V CB 2.063 33.826 31.823 -0.099 0.000 0.988 205 V HN 0.498 nan 8.190 nan 0.000 0.440 206 T N 4.542 119.040 114.554 -0.093 0.000 2.863 206 T HA 0.532 4.882 4.350 0.000 0.000 0.285 206 T C -0.632 174.016 174.700 -0.086 0.000 1.009 206 T CA -0.770 61.273 62.100 -0.097 0.000 0.989 206 T CB 1.480 70.301 68.868 -0.078 0.000 1.004 206 T HN 0.384 nan 8.240 nan 0.000 0.455 207 K N 2.241 122.589 120.400 -0.086 0.000 2.397 207 K HA 0.756 5.076 4.320 0.000 0.000 0.253 207 K C -0.676 175.929 176.600 0.008 0.000 0.932 207 K CA -0.615 55.644 56.287 -0.048 0.000 0.795 207 K CB 2.024 34.481 32.500 -0.071 0.000 1.159 207 K HN 0.880 nan 8.250 nan 0.000 0.424 208 S N 1.325 117.060 115.700 0.057 0.000 2.588 208 S HA 0.817 5.287 4.470 0.000 0.000 0.269 208 S C -1.046 173.664 174.600 0.184 0.000 1.157 208 S CA -0.945 57.301 58.200 0.076 0.000 0.824 208 S CB 1.261 64.451 63.200 -0.017 0.000 1.126 208 S HN 0.448 nan 8.310 nan 0.000 0.464 209 F N -0.853 119.182 119.950 0.141 0.000 2.645 209 F HA 0.731 5.258 4.527 0.000 0.000 0.310 209 F C -1.432 174.476 175.800 0.181 0.000 1.102 209 F CA -1.060 57.023 58.000 0.138 0.000 0.952 209 F CB 1.078 40.165 39.000 0.144 0.000 1.326 209 F HN 0.532 nan 8.300 nan 0.000 0.456 210 N N 1.844 120.748 118.700 0.341 0.000 2.419 210 N HA 0.243 4.983 4.740 0.000 0.000 0.277 210 N C -0.888 174.865 175.510 0.406 0.000 1.006 210 N CA -0.707 52.481 53.050 0.231 0.000 0.923 210 N CB 2.177 40.743 38.487 0.132 0.000 1.140 210 N HN 0.747 nan 8.380 nan 0.000 0.488 211 R N 1.515 122.242 120.500 0.379 0.000 2.561 211 R HA 0.120 4.460 4.340 0.000 0.000 0.347 211 R C 0.168 176.590 176.300 0.204 0.000 0.916 211 R CA 0.688 56.997 56.100 0.348 0.000 1.063 211 R CB -0.681 29.687 30.300 0.114 0.000 0.916 211 R HN 0.815 nan 8.270 nan 0.000 0.410 212 G N 3.674 112.599 108.800 0.207 0.000 2.721 212 G HA2 -0.110 3.850 3.960 0.000 0.000 0.462 212 G HA3 -0.110 3.850 3.960 0.000 0.000 0.462 212 G C -1.033 173.936 174.900 0.114 0.000 1.062 212 G CA -0.579 44.598 45.100 0.128 0.000 1.233 212 G HN 0.572 nan 8.290 nan 0.000 0.545 213 E N 0.000 120.261 120.200 0.102 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.450 56.400 0.083 0.000 0.976 213 E CB 0.000 29.763 29.700 0.105 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440