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 3gew_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLAVDQTRYI FRGDKDALTI TVTNNDKERT FGGQAWVDNI VEKDTRPTFV DATA SEQUENCE VTPSFFKVKP NGQQTLRIIM ASDHLPKDKE SVYWLNLQDI PPALEGSGIA DATA SEQUENCE VALRTKLKLF YRPKALLEGR KGAEEGISLQ SXXXXXTMLV NTTPYIFAIG DATA SEQUENCE SLLDGXGKKI ATDNGTTQKL LMFMPGDEVQ VXXNVVKVDS LNDYGELQTW DATA SEQUENCE TINKKKP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.317 174.600 -0.471 0.000 1.055 1 S CA 0.000 57.655 58.200 -0.908 0.000 1.107 1 S CB 0.000 62.972 63.200 -0.381 0.000 0.593 2 L N 1.815 122.871 121.223 -0.278 0.000 2.397 2 L HA 0.689 5.028 4.340 -0.001 0.000 0.271 2 L C 0.383 177.234 176.870 -0.032 0.000 1.148 2 L CA -0.004 54.797 54.840 -0.066 0.000 0.825 2 L CB 0.652 42.754 42.059 0.071 0.000 1.117 2 L HN 0.834 nan 8.230 nan 0.000 0.456 3 A N 2.483 125.306 122.820 0.006 0.000 2.606 3 A HA 0.810 5.129 4.320 -0.001 0.000 0.293 3 A C -0.910 176.705 177.584 0.051 0.000 1.082 3 A CA -0.526 51.524 52.037 0.021 0.000 0.685 3 A CB 1.924 20.923 19.000 -0.002 0.000 1.284 3 A HN 0.482 nan 8.150 nan 0.000 0.408 4 V N -1.395 118.567 119.914 0.080 0.000 3.113 4 V HA 0.722 4.842 4.120 -0.001 0.000 0.316 4 V C 0.251 176.417 176.094 0.119 0.000 1.125 4 V CA -0.022 62.353 62.300 0.124 0.000 1.026 4 V CB 1.969 33.921 31.823 0.215 0.000 1.080 4 V HN 0.947 nan 8.190 nan 0.000 0.444 5 D N -0.728 119.757 120.400 0.142 0.000 2.349 5 D HA 0.109 4.748 4.640 -0.001 0.000 0.215 5 D C 0.616 176.926 176.300 0.016 0.000 1.016 5 D CA 0.312 54.355 54.000 0.072 0.000 0.870 5 D CB 0.252 41.090 40.800 0.063 0.000 0.917 5 D HN 0.497 nan 8.370 nan 0.000 0.524 6 Q N -1.046 118.738 119.800 -0.028 0.000 2.416 6 Q HA 0.539 4.878 4.340 -0.001 0.000 0.279 6 Q C 1.057 176.963 176.000 -0.157 0.000 1.101 6 Q CA -0.082 55.585 55.803 -0.225 0.000 0.830 6 Q CB 1.308 29.666 28.738 -0.634 0.000 1.402 6 Q HN 0.390 nan 8.270 nan 0.000 0.445 7 T N -2.584 111.897 114.554 -0.122 0.000 3.081 7 T HA 0.190 4.539 4.350 -0.001 0.000 0.250 7 T C 0.577 175.284 174.700 0.013 0.000 1.100 7 T CA 0.027 62.118 62.100 -0.015 0.000 1.038 7 T CB -0.023 68.859 68.868 0.023 0.000 0.962 7 T HN 0.618 nan 8.240 nan 0.000 0.516 8 R N -0.847 119.590 120.500 -0.105 0.000 2.692 8 R HA 0.525 4.865 4.340 -0.001 0.000 0.269 8 R C -2.229 173.938 176.300 -0.222 0.000 1.030 8 R CA -0.925 55.189 56.100 0.023 0.000 0.882 8 R CB 0.810 31.259 30.300 0.248 0.000 1.250 8 R HN 0.189 nan 8.270 nan 0.000 0.465 9 Y N 0.546 120.941 120.300 0.158 0.000 2.499 9 Y HA 0.548 5.098 4.550 -0.001 0.000 0.347 9 Y C -0.255 175.759 175.900 0.190 0.000 0.987 9 Y CA -1.016 57.155 58.100 0.119 0.000 1.044 9 Y CB 2.338 40.831 38.460 0.055 0.000 1.245 9 Y HN 0.442 nan 8.280 nan 0.000 0.461 10 I N 3.116 123.849 120.570 0.271 0.000 2.355 10 I HA 0.204 4.373 4.170 -0.001 0.000 0.288 10 I C -0.907 175.317 176.117 0.178 0.000 0.999 10 I CA -0.317 61.117 61.300 0.224 0.000 1.163 10 I CB 0.724 38.779 38.000 0.092 0.000 1.316 10 I HN 0.439 nan 8.210 nan 0.000 0.454 11 F N 6.440 126.423 119.950 0.056 0.000 2.421 11 F HA 0.438 4.964 4.527 -0.001 0.000 0.358 11 F C 0.727 176.504 175.800 -0.039 0.000 1.115 11 F CA -0.322 57.702 58.000 0.039 0.000 1.160 11 F CB 0.231 39.263 39.000 0.053 0.000 1.123 11 F HN 0.384 nan 8.300 nan 0.000 0.508 12 R N 3.339 123.837 120.500 -0.004 0.000 2.441 12 R HA 0.215 4.554 4.340 -0.001 0.000 0.284 12 R C 1.280 177.608 176.300 0.047 0.000 1.070 12 R CA 0.175 56.252 56.100 -0.040 0.000 1.047 12 R CB 0.886 31.145 30.300 -0.069 0.000 1.016 12 R HN 0.932 nan 8.270 nan 0.000 0.477 13 G N 1.399 110.142 108.800 -0.095 0.000 2.625 13 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.214 13 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.214 13 G C 0.546 175.523 174.900 0.129 0.000 1.132 13 G CA 0.429 45.562 45.100 0.055 0.000 0.782 13 G HN 0.749 nan 8.290 nan 0.000 0.538 14 D N -0.722 119.714 120.400 0.061 0.000 2.368 14 D HA 0.127 4.766 4.640 -0.001 0.000 0.218 14 D C 0.501 176.825 176.300 0.041 0.000 1.112 14 D CA -0.013 54.017 54.000 0.050 0.000 0.834 14 D CB 0.355 41.166 40.800 0.018 0.000 0.953 14 D HN -0.043 nan 8.370 nan 0.000 0.505 15 K N -0.610 119.820 120.400 0.050 0.000 2.340 15 K HA 0.428 4.747 4.320 -0.001 0.000 0.244 15 K C 0.390 177.029 176.600 0.064 0.000 0.973 15 K CA -0.022 56.258 56.287 -0.013 0.000 0.828 15 K CB 1.387 33.792 32.500 -0.159 0.000 1.226 15 K HN 0.010 nan 8.250 nan 0.000 0.437 16 D N -0.061 120.373 120.400 0.057 0.000 2.339 16 D HA 0.399 5.038 4.640 -0.001 0.000 0.217 16 D C 0.359 176.773 176.300 0.190 0.000 1.050 16 D CA 0.814 54.900 54.000 0.145 0.000 0.856 16 D CB 0.515 41.367 40.800 0.087 0.000 0.922 16 D HN 0.598 nan 8.370 nan 0.000 0.518 17 A N -1.042 121.754 122.820 -0.039 0.000 2.586 17 A HA 0.657 4.976 4.320 -0.001 0.000 0.291 17 A C -2.122 175.158 177.584 -0.507 0.000 1.062 17 A CA -0.520 51.464 52.037 -0.088 0.000 0.666 17 A CB 1.079 20.087 19.000 0.013 0.000 1.281 17 A HN 0.772 nan 8.150 nan 0.000 0.421 18 L N 0.429 121.433 121.223 -0.366 0.000 2.385 18 L HA 0.817 5.157 4.340 -0.001 0.000 0.273 18 L C -0.565 176.217 176.870 -0.146 0.000 0.990 18 L CA 0.268 54.917 54.840 -0.319 0.000 0.821 18 L CB 2.172 44.051 42.059 -0.299 0.000 1.279 18 L HN 0.671 nan 8.230 nan 0.000 0.412 19 T N 6.696 121.167 114.554 -0.138 0.000 2.794 19 T HA 0.692 5.042 4.350 -0.001 0.000 0.280 19 T C -0.337 174.273 174.700 -0.150 0.000 0.987 19 T CA -0.201 61.829 62.100 -0.117 0.000 0.993 19 T CB 0.717 69.536 68.868 -0.082 0.000 0.939 19 T HN 0.627 nan 8.240 nan 0.000 0.449 20 I N -0.269 120.181 120.570 -0.199 0.000 2.828 20 I HA 0.747 4.916 4.170 -0.001 0.000 0.302 20 I C -0.762 175.262 176.117 -0.154 0.000 1.101 20 I CA -0.881 60.270 61.300 -0.248 0.000 1.031 20 I CB 2.589 40.255 38.000 -0.557 0.000 1.231 20 I HN 0.334 nan 8.210 nan 0.000 0.427 21 T N 4.090 118.595 114.554 -0.081 0.000 2.770 21 T HA 0.487 4.836 4.350 -0.001 0.000 0.283 21 T C -0.204 174.472 174.700 -0.039 0.000 0.988 21 T CA -0.407 61.657 62.100 -0.060 0.000 0.957 21 T CB 1.479 70.334 68.868 -0.021 0.000 0.930 21 T HN 0.402 nan 8.240 nan 0.000 0.443 22 V N 4.682 124.554 119.914 -0.070 0.000 2.439 22 V HA 0.581 4.700 4.120 -0.001 0.000 0.282 22 V C 0.778 176.875 176.094 0.005 0.000 1.039 22 V CA -0.641 61.647 62.300 -0.020 0.000 0.913 22 V CB 1.404 33.210 31.823 -0.028 0.000 0.983 22 V HN 1.093 nan 8.190 nan 0.000 0.460 23 T N 0.939 115.508 114.554 0.025 0.000 2.932 23 T HA 0.486 4.836 4.350 -0.001 0.000 0.289 23 T C -0.473 174.236 174.700 0.014 0.000 1.039 23 T CA -0.892 61.220 62.100 0.020 0.000 1.024 23 T CB 1.782 70.656 68.868 0.010 0.000 1.090 23 T HN 0.477 nan 8.240 nan 0.000 0.496 24 N N 1.212 119.916 118.700 0.008 0.000 2.469 24 N HA 0.219 4.958 4.740 -0.001 0.000 0.253 24 N C 0.351 175.825 175.510 -0.059 0.000 0.970 24 N CA -0.817 52.209 53.050 -0.040 0.000 0.940 24 N CB 0.749 39.251 38.487 0.025 0.000 1.128 24 N HN 0.759 nan 8.380 nan 0.000 0.503 25 N N 1.633 120.266 118.700 -0.111 0.000 2.398 25 N HA -0.028 4.711 4.740 -0.001 0.000 0.188 25 N C -0.265 175.205 175.510 -0.067 0.000 1.122 25 N CA 0.001 53.007 53.050 -0.074 0.000 0.866 25 N CB 0.077 38.524 38.487 -0.067 0.000 0.970 25 N HN 0.452 nan 8.380 nan 0.000 0.462 26 D N 0.398 120.743 120.400 -0.090 0.000 2.351 26 D HA 0.155 4.795 4.640 -0.001 0.000 0.251 26 D C 0.746 177.069 176.300 0.039 0.000 1.137 26 D CA 0.103 54.102 54.000 -0.003 0.000 0.879 26 D CB 1.177 42.032 40.800 0.092 0.000 1.181 26 D HN 0.408 nan 8.370 nan 0.000 0.448 27 K N 1.798 122.223 120.400 0.042 0.000 2.418 27 K HA 0.002 4.321 4.320 -0.001 0.000 0.195 27 K C 1.568 178.198 176.600 0.050 0.000 1.035 27 K CA 0.778 57.088 56.287 0.038 0.000 1.003 27 K CB 0.121 nan 32.500 nan 0.000 0.793 27 K HN 0.489 nan 8.250 nan 0.000 0.494 28 E N -0.749 119.492 120.200 0.070 0.000 2.414 28 E HA 0.187 4.536 4.350 -0.001 0.000 0.208 28 E C -0.001 176.646 176.600 0.078 0.000 0.820 28 E CA -0.259 56.179 56.400 0.063 0.000 1.143 28 E CB 0.662 30.395 29.700 0.055 0.000 1.150 28 E HN 0.453 nan 8.360 nan 0.000 0.540 29 R N 0.993 121.569 120.500 0.127 0.000 2.514 29 R HA 0.573 4.913 4.340 -0.001 0.000 0.301 29 R C -0.271 176.152 176.300 0.205 0.000 0.962 29 R CA -0.419 55.760 56.100 0.132 0.000 0.882 29 R CB 1.083 31.467 30.300 0.139 0.000 1.143 29 R HN 0.073 nan 8.270 nan 0.000 0.452 30 T N 2.969 117.589 114.554 0.109 0.000 2.869 30 T HA 0.433 4.782 4.350 -0.001 0.000 0.295 30 T C -0.396 174.373 174.700 0.115 0.000 0.987 30 T CA 0.207 62.388 62.100 0.134 0.000 1.109 30 T CB 0.231 69.130 68.868 0.052 0.000 0.932 30 T HN 0.174 nan 8.240 nan 0.000 0.518 31 F N 1.319 121.271 119.950 0.002 0.000 2.482 31 F HA 0.567 5.093 4.527 -0.001 0.000 0.331 31 F C 0.951 176.721 175.800 -0.051 0.000 1.115 31 F CA -0.813 57.181 58.000 -0.011 0.000 0.955 31 F CB 1.477 40.481 39.000 0.008 0.000 1.136 31 F HN 0.677 nan 8.300 nan 0.000 0.452 32 G N 0.816 109.619 108.800 0.005 0.000 2.599 32 G HA2 0.534 4.493 3.960 -0.001 0.000 0.264 32 G HA3 0.534 4.493 3.960 -0.001 0.000 0.264 32 G C -0.396 174.407 174.900 -0.162 0.000 1.200 32 G CA -0.211 44.813 45.100 -0.127 0.000 0.896 32 G HN 0.953 nan 8.290 nan 0.000 0.536 33 G N -1.275 107.203 108.800 -0.536 0.000 2.718 33 G HA2 0.561 4.521 3.960 -0.001 0.000 0.295 33 G HA3 0.561 4.521 3.960 -0.001 0.000 0.295 33 G C -1.511 172.938 174.900 -0.753 0.000 1.421 33 G CA -0.463 44.203 45.100 -0.725 0.000 0.902 33 G HN 0.689 nan 8.290 nan 0.000 0.501 34 Q N -0.549 119.148 119.800 -0.171 0.000 2.359 34 Q HA 0.716 5.055 4.340 -0.001 0.000 0.274 34 Q C -1.170 175.109 176.000 0.464 0.000 1.074 34 Q CA -0.914 55.020 55.803 0.219 0.000 0.810 34 Q CB 2.480 31.414 28.738 0.327 0.000 1.342 34 Q HN 1.038 nan 8.270 nan 0.000 0.427 35 A N 2.815 125.996 122.820 0.602 0.000 2.422 35 A HA 0.858 5.178 4.320 -0.001 0.000 0.302 35 A C -1.983 175.934 177.584 0.555 0.000 1.041 35 A CA -0.484 51.837 52.037 0.475 0.000 0.708 35 A CB 0.729 19.959 19.000 0.382 0.000 1.257 35 A HN 0.798 nan 8.150 nan 0.000 0.414 36 W N 0.266 121.658 121.300 0.153 0.000 3.005 36 W HA 0.674 5.333 4.660 -0.001 0.000 0.343 36 W C -2.297 174.307 176.519 0.142 0.000 1.243 36 W CA -1.055 56.370 57.345 0.133 0.000 1.186 36 W CB 0.776 30.303 29.460 0.112 0.000 1.453 36 W HN 0.512 nan 8.180 nan 0.000 0.575 37 V N 2.545 122.614 119.914 0.258 0.000 2.448 37 V HA 0.323 4.443 4.120 -0.001 0.000 0.295 37 V C -0.890 175.398 176.094 0.323 0.000 1.025 37 V CA -0.526 61.877 62.300 0.171 0.000 0.859 37 V CB 1.384 33.309 31.823 0.171 0.000 0.988 37 V HN 0.500 nan 8.190 nan 0.000 0.431 38 D N 3.029 123.621 120.400 0.321 0.000 2.177 38 D HA 0.327 4.966 4.640 -0.001 0.000 0.247 38 D C -0.141 176.417 176.300 0.429 0.000 1.063 38 D CA -0.385 53.852 54.000 0.395 0.000 0.867 38 D CB 1.197 42.236 40.800 0.398 0.000 1.168 38 D HN 0.413 nan 8.370 nan 0.000 0.445 39 N N 1.524 120.461 118.700 0.396 0.000 2.479 39 N HA 0.114 4.853 4.740 -0.001 0.000 0.257 39 N C 1.022 176.659 175.510 0.211 0.000 1.232 39 N CA 0.075 53.363 53.050 0.396 0.000 0.920 39 N CB 1.406 40.072 38.487 0.299 0.000 1.105 39 N HN 0.422 nan 8.380 nan 0.000 0.444 40 I N 0.266 120.842 120.570 0.009 0.000 3.366 40 I HA -0.072 4.097 4.170 -0.001 0.000 0.267 40 I C 1.926 178.029 176.117 -0.023 0.000 1.149 40 I CA 0.245 61.531 61.300 -0.023 0.000 1.436 40 I CB 0.037 37.909 38.000 -0.214 0.000 1.379 40 I HN 0.368 nan 8.210 nan 0.000 0.460 41 V N -1.155 118.709 119.914 -0.083 0.000 2.599 41 V HA 0.084 4.203 4.120 -0.001 0.000 0.245 41 V C 0.591 176.691 176.094 0.010 0.000 1.046 41 V CA 0.339 62.617 62.300 -0.035 0.000 1.065 41 V CB -0.839 30.948 31.823 -0.061 0.000 0.703 41 V HN 0.177 nan 8.190 nan 0.000 0.464 42 E N 1.502 121.728 120.200 0.044 0.000 2.376 42 E HA 0.400 4.749 4.350 -0.001 0.000 0.266 42 E C 1.342 177.966 176.600 0.039 0.000 1.009 42 E CA 0.743 57.169 56.400 0.043 0.000 0.902 42 E CB 1.050 30.797 29.700 0.078 0.000 0.972 42 E HN 0.504 nan 8.360 nan 0.000 0.439 43 K N 3.096 123.503 120.400 0.013 0.000 2.057 43 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 43 K C 0.864 177.476 176.600 0.021 0.000 1.050 43 K CA 1.462 57.759 56.287 0.017 0.000 0.935 43 K CB -0.601 nan 32.500 nan 0.000 0.715 43 K HN 0.664 nan 8.250 nan 0.000 0.439 44 D N 0.411 120.812 120.400 0.001 0.000 2.622 44 D HA -0.094 4.545 4.640 -0.001 0.000 0.227 44 D C 1.335 177.653 176.300 0.031 0.000 1.159 44 D CA 1.334 55.333 54.000 -0.001 0.000 0.865 44 D CB 1.081 41.860 40.800 -0.035 0.000 1.207 44 D HN 0.478 nan 8.370 nan 0.000 0.492 45 T N 0.643 115.212 114.554 0.025 0.000 3.081 45 T HA -0.018 4.332 4.350 -0.001 0.000 0.250 45 T C 1.112 175.837 174.700 0.041 0.000 1.100 45 T CA -0.202 61.923 62.100 0.041 0.000 1.038 45 T CB 0.076 68.958 68.868 0.023 0.000 0.962 45 T HN 0.404 nan 8.240 nan 0.000 0.516 46 R N 2.738 123.250 120.500 0.020 0.000 2.480 46 R HA 0.150 4.489 4.340 -0.001 0.000 0.303 46 R C -2.631 173.692 176.300 0.039 0.000 0.985 46 R CA -1.259 54.849 56.100 0.013 0.000 1.051 46 R CB -0.114 30.177 30.300 -0.015 0.000 0.935 46 R HN 0.168 nan 8.270 nan 0.000 0.410 47 P HA 0.034 nan 4.420 nan 0.000 0.267 47 P C -0.193 177.094 177.300 -0.022 0.000 1.205 47 P CA -0.036 63.099 63.100 0.059 0.000 0.765 47 P CB 1.266 33.010 31.700 0.072 0.000 0.828 48 T N 1.845 116.357 114.554 -0.071 0.000 2.894 48 T HA 0.110 4.459 4.350 -0.001 0.000 0.258 48 T C 0.298 174.584 174.700 -0.690 0.000 1.043 48 T CA 1.172 63.065 62.100 -0.346 0.000 1.141 48 T CB -0.238 68.369 68.868 -0.436 0.000 0.873 48 T HN 0.233 nan 8.240 nan 0.000 0.449 49 F N 1.353 121.125 119.950 -0.297 0.000 2.508 49 F HA 0.587 5.114 4.527 -0.001 0.000 0.325 49 F C -0.144 175.614 175.800 -0.071 0.000 1.090 49 F CA -1.531 56.328 58.000 -0.235 0.000 0.945 49 F CB 1.528 40.352 39.000 -0.293 0.000 1.156 49 F HN -0.171 nan 8.300 nan 0.000 0.463 50 V N 0.587 120.587 119.914 0.142 0.000 2.715 50 V HA 0.864 4.984 4.120 -0.001 0.000 0.310 50 V C -0.952 175.239 176.094 0.161 0.000 1.054 50 V CA -0.902 61.483 62.300 0.142 0.000 0.928 50 V CB 1.477 33.354 31.823 0.090 0.000 1.007 50 V HN 0.499 nan 8.190 nan 0.000 0.437 51 V N 2.851 122.864 119.914 0.165 0.000 2.513 51 V HA 0.714 4.834 4.120 -0.001 0.000 0.299 51 V C 0.176 176.349 176.094 0.133 0.000 1.035 51 V CA -0.076 62.309 62.300 0.141 0.000 0.889 51 V CB 1.896 33.812 31.823 0.155 0.000 0.988 51 V HN 1.116 nan 8.190 nan 0.000 0.440 52 T N 5.968 120.574 114.554 0.086 0.000 2.928 52 T HA 0.484 4.833 4.350 -0.001 0.000 0.296 52 T C -2.835 171.877 174.700 0.019 0.000 1.000 52 T CA -1.002 61.145 62.100 0.078 0.000 0.989 52 T CB 2.215 71.124 68.868 0.068 0.000 1.005 52 T HN 0.466 nan 8.240 nan 0.000 0.442 53 P HA 0.254 nan 4.420 nan 0.000 0.274 53 P C 0.582 178.037 177.300 0.259 0.000 1.237 53 P CA -0.512 62.672 63.100 0.141 0.000 0.793 53 P CB 0.669 32.468 31.700 0.165 0.000 0.977 54 S N -0.064 115.831 115.700 0.325 0.000 2.524 54 S HA 0.194 4.663 4.470 -0.001 0.000 0.216 54 S C 0.106 175.031 174.600 0.543 0.000 0.987 54 S CA 0.099 58.540 58.200 0.402 0.000 0.909 54 S CB -0.407 62.967 63.200 0.289 0.000 0.781 54 S HN 0.422 nan 8.310 nan 0.000 0.521 55 F N 2.315 122.461 119.950 0.327 0.000 2.585 55 F HA 0.679 5.205 4.527 -0.001 0.000 0.319 55 F C -1.396 174.547 175.800 0.239 0.000 1.165 55 F CA -2.541 55.547 58.000 0.146 0.000 0.949 55 F CB 1.158 40.198 39.000 0.067 0.000 1.218 55 F HN 0.166 nan 8.300 nan 0.000 0.453 56 F N 1.931 121.674 119.950 -0.344 0.000 2.831 56 F HA 0.778 5.304 4.527 -0.001 0.000 0.318 56 F C -1.563 174.070 175.800 -0.278 0.000 1.174 56 F CA -1.146 56.691 58.000 -0.272 0.000 0.918 56 F CB 1.284 40.239 39.000 -0.075 0.000 1.364 56 F HN 0.290 nan 8.300 nan 0.000 0.475 57 K N 0.580 121.025 120.400 0.075 0.000 2.468 57 K HA 0.838 5.157 4.320 -0.001 0.000 0.252 57 K C -2.160 174.535 176.600 0.158 0.000 0.932 57 K CA -0.684 55.611 56.287 0.014 0.000 0.794 57 K CB 2.019 34.485 32.500 -0.056 0.000 1.241 57 K HN 0.854 nan 8.250 nan 0.000 0.428 58 V N 2.438 122.446 119.914 0.157 0.000 2.488 58 V HA 0.574 4.694 4.120 -0.001 0.000 0.293 58 V C 0.444 176.617 176.094 0.132 0.000 1.027 58 V CA -1.132 61.265 62.300 0.162 0.000 0.862 58 V CB 1.126 33.076 31.823 0.211 0.000 1.008 58 V HN 1.020 nan 8.190 nan 0.000 0.428 59 K N 5.218 125.673 120.400 0.092 0.000 2.230 59 K HA 0.524 4.844 4.320 -0.001 0.000 0.253 59 K C -2.637 174.014 176.600 0.085 0.000 1.008 59 K CA -1.283 55.053 56.287 0.081 0.000 0.910 59 K CB -0.578 31.954 32.500 0.053 0.000 0.994 59 K HN 0.577 nan 8.250 nan 0.000 0.495 60 P HA 0.092 nan 4.420 nan 0.000 0.264 60 P C 0.647 177.974 177.300 0.045 0.000 1.193 60 P CA 1.660 64.804 63.100 0.072 0.000 0.763 60 P CB -0.036 31.704 31.700 0.068 0.000 0.810 61 N N 0.378 119.098 118.700 0.032 0.000 2.732 61 N HA -0.186 4.553 4.740 -0.001 0.000 0.250 61 N C 0.788 176.312 175.510 0.023 0.000 1.097 61 N CA 1.195 54.257 53.050 0.021 0.000 0.812 61 N CB -2.122 36.376 38.487 0.018 0.000 1.148 61 N HN 0.819 nan 8.380 nan 0.000 0.572 62 G N -2.374 106.446 108.800 0.033 0.000 2.588 62 G HA2 0.540 4.500 3.960 -0.001 0.000 0.281 62 G HA3 0.540 4.500 3.960 -0.001 0.000 0.281 62 G C -0.177 174.740 174.900 0.028 0.000 1.236 62 G CA 0.839 45.959 45.100 0.032 0.000 0.969 62 G HN 1.000 nan 8.290 nan 0.000 0.504 63 Q N -1.330 118.482 119.800 0.019 0.000 2.423 63 Q HA 0.631 4.970 4.340 -0.001 0.000 0.278 63 Q C -0.989 175.002 176.000 -0.015 0.000 1.097 63 Q CA -0.891 54.913 55.803 0.003 0.000 0.809 63 Q CB 2.196 30.929 28.738 -0.008 0.000 1.391 63 Q HN 0.803 nan 8.270 nan 0.000 0.428 64 Q N 0.378 120.141 119.800 -0.061 0.000 2.271 64 Q HA 0.503 4.842 4.340 -0.001 0.000 0.268 64 Q C -0.964 174.920 176.000 -0.192 0.000 1.021 64 Q CA -0.341 55.376 55.803 -0.144 0.000 0.802 64 Q CB 2.084 30.669 28.738 -0.255 0.000 1.282 64 Q HN 0.871 nan 8.270 nan 0.000 0.431 65 T N 2.057 116.517 114.554 -0.157 0.000 2.817 65 T HA 0.632 4.981 4.350 -0.001 0.000 0.293 65 T C -0.118 174.466 174.700 -0.195 0.000 0.964 65 T CA -0.576 61.436 62.100 -0.148 0.000 1.085 65 T CB 0.287 69.100 68.868 -0.093 0.000 0.921 65 T HN 0.537 nan 8.240 nan 0.000 0.502 66 L N 2.947 124.050 121.223 -0.200 0.000 2.325 66 L HA 0.610 4.949 4.340 -0.001 0.000 0.278 66 L C 0.504 177.306 176.870 -0.113 0.000 1.023 66 L CA -1.113 53.615 54.840 -0.187 0.000 0.811 66 L CB 1.941 43.874 42.059 -0.210 0.000 1.249 66 L HN 0.648 nan 8.230 nan 0.000 0.431 67 R N 2.954 123.419 120.500 -0.059 0.000 2.437 67 R HA 0.653 4.993 4.340 -0.001 0.000 0.310 67 R C -1.217 175.109 176.300 0.043 0.000 0.955 67 R CA -0.470 55.620 56.100 -0.016 0.000 0.851 67 R CB 1.257 31.556 30.300 -0.001 0.000 1.161 67 R HN 0.563 nan 8.270 nan 0.000 0.446 68 I N 6.525 127.146 120.570 0.084 0.000 2.404 68 I HA 0.387 4.556 4.170 -0.001 0.000 0.293 68 I C -0.320 176.038 176.117 0.403 0.000 0.992 68 I CA -1.055 60.368 61.300 0.204 0.000 1.149 68 I CB 1.704 39.811 38.000 0.178 0.000 1.315 68 I HN 0.569 nan 8.210 nan 0.000 0.446 69 I N 3.319 124.109 120.570 0.367 0.000 2.828 69 I HA 0.557 4.726 4.170 -0.001 0.000 0.302 69 I C -0.630 175.589 176.117 0.170 0.000 1.101 69 I CA -0.950 60.566 61.300 0.360 0.000 1.031 69 I CB 1.965 40.076 38.000 0.186 0.000 1.231 69 I HN 0.584 nan 8.210 nan 0.000 0.427 70 M N 4.370 123.925 119.600 -0.074 0.000 2.105 70 M HA 0.591 5.070 4.480 -0.001 0.000 0.350 70 M C 0.169 176.239 176.300 -0.383 0.000 1.308 70 M CA -0.091 54.836 55.300 -0.621 0.000 1.108 70 M CB 1.475 33.597 32.600 -0.797 0.000 1.622 70 M HN 1.002 nan 8.290 nan 0.000 0.468 71 A N 3.337 125.914 122.820 -0.404 0.000 2.085 71 A HA 0.166 4.485 4.320 -0.001 0.000 0.208 71 A C 0.776 178.231 177.584 -0.214 0.000 1.191 71 A CA 0.212 52.117 52.037 -0.220 0.000 0.799 71 A CB 0.332 19.252 19.000 -0.133 0.000 0.877 71 A HN 0.669 nan 8.150 nan 0.000 0.473 72 S N 0.786 116.304 115.700 -0.304 0.000 2.594 72 S HA 0.359 4.828 4.470 -0.001 0.000 0.322 72 S C -0.989 173.443 174.600 -0.280 0.000 1.085 72 S CA -0.535 57.571 58.200 -0.157 0.000 1.116 72 S CB 0.746 63.953 63.200 0.013 0.000 0.979 72 S HN 0.235 nan 8.310 nan 0.000 0.465 73 D N 3.526 123.808 120.400 -0.197 0.000 3.085 73 D HA 0.111 4.750 4.640 -0.001 0.000 0.243 73 D C 0.811 177.001 176.300 -0.184 0.000 1.232 73 D CA -0.228 53.620 54.000 -0.255 0.000 0.913 73 D CB -0.318 40.390 40.800 -0.153 0.000 1.108 73 D HN 0.845 nan 8.370 nan 0.000 0.468 74 H N -1.501 117.449 119.070 -0.201 0.000 2.528 74 H HA 0.351 4.906 4.556 -0.001 0.000 0.282 74 H C -0.213 175.047 175.328 -0.114 0.000 1.097 74 H CA -0.694 55.277 56.048 -0.128 0.000 1.121 74 H CB -0.366 29.336 29.762 -0.100 0.000 1.590 74 H HN -0.013 nan 8.280 nan 0.000 0.553 75 L N 2.168 123.153 121.223 -0.398 0.000 2.397 75 L HA 0.332 4.671 4.340 -0.001 0.000 0.271 75 L C -1.952 174.876 176.870 -0.071 0.000 1.148 75 L CA -1.771 52.895 54.840 -0.290 0.000 0.825 75 L CB 0.360 42.114 42.059 -0.510 0.000 1.117 75 L HN 0.161 nan 8.230 nan 0.000 0.456 76 P HA 0.172 nan 4.420 nan 0.000 0.271 76 P C -0.163 177.173 177.300 0.060 0.000 1.216 76 P CA -0.275 62.844 63.100 0.031 0.000 0.771 76 P CB 0.625 32.340 31.700 0.025 0.000 0.864 77 K N 1.416 121.840 120.400 0.041 0.000 2.426 77 K HA -0.017 4.302 4.320 -0.001 0.000 0.193 77 K C 0.387 176.996 176.600 0.014 0.000 1.028 77 K CA 0.672 56.992 56.287 0.054 0.000 1.047 77 K CB 0.220 32.742 32.500 0.037 0.000 0.821 77 K HN 0.546 nan 8.250 nan 0.000 0.513 78 D N 0.411 120.801 120.400 -0.016 0.000 2.503 78 D HA 0.003 4.643 4.640 -0.001 0.000 0.218 78 D C -0.176 176.053 176.300 -0.119 0.000 1.183 78 D CA -0.161 53.802 54.000 -0.062 0.000 0.827 78 D CB 0.186 40.955 40.800 -0.051 0.000 1.034 78 D HN 0.107 nan 8.370 nan 0.000 0.510 79 K N -0.783 119.552 120.400 -0.108 0.000 2.575 79 K HA 0.404 4.723 4.320 -0.001 0.000 0.279 79 K C -0.920 175.619 176.600 -0.102 0.000 0.969 79 K CA -0.841 55.342 56.287 -0.175 0.000 0.868 79 K CB 1.729 34.139 32.500 -0.149 0.000 1.457 79 K HN -0.220 nan 8.250 nan 0.000 0.426 80 E N 0.929 121.043 120.200 -0.144 0.000 2.390 80 E HA 0.196 4.546 4.350 -0.001 0.000 0.261 80 E C -0.596 176.044 176.600 0.066 0.000 1.076 80 E CA -0.205 56.199 56.400 0.006 0.000 0.905 80 E CB 1.320 31.039 29.700 0.030 0.000 0.984 80 E HN 0.461 nan 8.360 nan 0.000 0.427 81 S N 0.590 116.403 115.700 0.188 0.000 2.600 81 S HA 0.559 5.029 4.470 -0.001 0.000 0.300 81 S C -1.080 173.546 174.600 0.044 0.000 1.087 81 S CA -0.762 57.502 58.200 0.107 0.000 0.965 81 S CB 2.139 65.490 63.200 0.252 0.000 1.089 81 S HN 0.292 nan 8.310 nan 0.000 0.496 82 V N 1.927 121.623 119.914 -0.363 0.000 3.007 82 V HA 0.765 4.884 4.120 -0.001 0.000 0.311 82 V C -2.238 173.234 176.094 -1.037 0.000 1.120 82 V CA -0.409 61.550 62.300 -0.568 0.000 0.980 82 V CB 1.835 33.255 31.823 -0.672 0.000 1.033 82 V HN 0.920 nan 8.190 nan 0.000 0.429 83 Y N 2.062 122.111 120.300 -0.418 0.000 2.615 83 Y HA 0.532 5.081 4.550 -0.001 0.000 0.341 83 Y C -1.072 174.579 175.900 -0.415 0.000 1.089 83 Y CA -0.747 57.185 58.100 -0.280 0.000 1.049 83 Y CB 1.855 40.270 38.460 -0.075 0.000 1.296 83 Y HN 0.645 nan 8.280 nan 0.000 0.470 84 W N 3.171 124.506 121.300 0.058 0.000 2.316 84 W HA 0.520 5.180 4.660 -0.001 0.000 0.308 84 W C -0.779 175.700 176.519 -0.067 0.000 1.106 84 W CA -0.541 56.787 57.345 -0.028 0.000 1.262 84 W CB 1.038 30.478 29.460 -0.034 0.000 1.233 84 W HN 0.188 nan 8.180 nan 0.000 0.447 85 L N 5.811 127.135 121.223 0.168 0.000 2.319 85 L HA 0.310 4.649 4.340 -0.001 0.000 0.280 85 L C -0.285 176.523 176.870 -0.104 0.000 1.099 85 L CA 0.233 55.079 54.840 0.009 0.000 0.828 85 L CB 0.070 42.147 42.059 0.031 0.000 1.150 85 L HN 0.348 nan 8.230 nan 0.000 0.442 86 N N 5.403 123.849 118.700 -0.424 0.000 2.392 86 N HA 0.407 5.147 4.740 -0.001 0.000 0.283 86 N C -1.515 173.697 175.510 -0.497 0.000 1.003 86 N CA -0.569 52.069 53.050 -0.687 0.000 0.892 86 N CB 2.387 39.832 38.487 -1.736 0.000 1.193 86 N HN 0.446 nan 8.380 nan 0.000 0.487 87 L N 2.493 123.581 121.223 -0.225 0.000 2.343 87 L HA 0.335 4.674 4.340 -0.001 0.000 0.278 87 L C -0.696 176.194 176.870 0.032 0.000 0.996 87 L CA -0.515 54.315 54.840 -0.017 0.000 0.831 87 L CB 1.520 43.618 42.059 0.066 0.000 1.232 87 L HN 0.445 nan 8.230 nan 0.000 0.413 88 Q N 3.074 122.959 119.800 0.143 0.000 2.347 88 Q HA 0.366 4.705 4.340 -0.001 0.000 0.262 88 Q C -1.082 175.012 176.000 0.157 0.000 0.980 88 Q CA -0.309 55.610 55.803 0.195 0.000 0.867 88 Q CB 1.049 30.012 28.738 0.375 0.000 1.242 88 Q HN 0.589 nan 8.270 nan 0.000 0.453 89 D N 3.599 124.097 120.400 0.162 0.000 2.488 89 D HA 0.091 4.730 4.640 -0.001 0.000 0.238 89 D C -0.408 176.021 176.300 0.213 0.000 1.138 89 D CA 0.809 54.961 54.000 0.253 0.000 0.873 89 D CB 0.484 41.478 40.800 0.322 0.000 1.183 89 D HN 0.551 nan 8.370 nan 0.000 0.458 90 I N 4.744 125.432 120.570 0.198 0.000 2.466 90 I HA 0.208 4.377 4.170 -0.001 0.000 0.279 90 I C -2.171 173.869 176.117 -0.129 0.000 1.033 90 I CA -1.891 59.444 61.300 0.057 0.000 1.123 90 I CB 1.895 39.923 38.000 0.046 0.000 1.237 90 I HN 0.068 nan 8.210 nan 0.000 0.460 91 P HA 0.285 nan 4.420 nan 0.000 0.274 91 P C -2.578 174.444 177.300 -0.463 0.000 1.256 91 P CA -1.469 61.203 63.100 -0.714 0.000 0.795 91 P CB -0.403 31.071 31.700 -0.376 0.000 1.038 92 P HA 0.066 nan 4.420 nan 0.000 0.266 92 P C -0.173 177.032 177.300 -0.158 0.000 1.195 92 P CA 0.217 63.163 63.100 -0.257 0.000 0.768 92 P CB -0.070 31.501 31.700 -0.215 0.000 0.838 93 A N 3.563 126.322 122.820 -0.102 0.000 2.587 93 A HA 0.012 4.332 4.320 -0.001 0.000 0.233 93 A C 0.315 177.864 177.584 -0.058 0.000 1.049 93 A CA 0.072 52.070 52.037 -0.066 0.000 0.754 93 A CB -0.717 18.257 19.000 -0.044 0.000 0.977 93 A HN 0.549 nan 8.150 nan 0.000 0.509 94 L N 0.941 122.138 121.223 -0.044 0.000 2.461 94 L HA 0.381 4.720 4.340 -0.001 0.000 0.272 94 L C 1.279 178.133 176.870 -0.026 0.000 1.197 94 L CA 0.326 55.146 54.840 -0.034 0.000 0.836 94 L CB 0.302 42.346 42.059 -0.024 0.000 1.105 94 L HN 0.897 nan 8.230 nan 0.000 0.477 95 E N 3.113 123.300 120.200 -0.021 0.000 1.941 95 E HA 0.494 4.844 4.350 -0.001 0.000 0.275 95 E C 0.670 177.264 176.600 -0.011 0.000 1.113 95 E CA 0.134 56.525 56.400 -0.015 0.000 0.878 95 E CB 0.284 29.976 29.700 -0.013 0.000 1.070 95 E HN 0.926 nan 8.360 nan 0.000 0.399 96 G N 1.989 110.783 108.800 -0.010 0.000 2.539 96 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.256 96 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.256 96 G C 0.762 175.657 174.900 -0.008 0.000 1.233 96 G CA -0.088 45.007 45.100 -0.008 0.000 0.936 96 G HN 1.291 nan 8.290 nan 0.000 0.571 97 S N 0.493 116.189 115.700 -0.006 0.000 2.603 97 S HA 0.720 5.190 4.470 -0.001 0.000 0.268 97 S C 0.868 175.465 174.600 -0.004 0.000 1.317 97 S CA 1.183 59.380 58.200 -0.005 0.000 1.012 97 S CB 1.026 64.224 63.200 -0.004 0.000 0.926 97 S HN 2.369 nan 8.310 nan 0.000 0.539 98 G N 0.376 109.174 108.800 -0.004 0.000 2.356 98 G HA2 0.230 4.189 3.960 -0.001 0.000 0.266 98 G HA3 0.230 4.189 3.960 -0.001 0.000 0.266 98 G C -1.909 172.990 174.900 -0.001 0.000 1.312 98 G CA -0.962 44.137 45.100 -0.002 0.000 0.922 98 G HN 0.608 nan 8.290 nan 0.000 0.480 99 I N 1.833 122.404 120.570 0.002 0.000 2.420 99 I HA 0.577 4.746 4.170 -0.001 0.000 0.282 99 I C 0.606 176.727 176.117 0.006 0.000 1.019 99 I CA -0.644 60.659 61.300 0.005 0.000 1.130 99 I CB 1.628 39.634 38.000 0.009 0.000 1.262 99 I HN 0.788 nan 8.210 nan 0.000 0.454 100 A N 6.784 129.606 122.820 0.003 0.000 2.362 100 A HA 0.632 4.951 4.320 -0.001 0.000 0.276 100 A C -0.204 177.393 177.584 0.022 0.000 1.153 100 A CA -0.258 51.781 52.037 0.003 0.000 0.813 100 A CB 0.376 19.370 19.000 -0.011 0.000 1.081 100 A HN 0.459 nan 8.150 nan 0.000 0.507 101 V N 1.696 121.634 119.914 0.039 0.000 2.483 101 V HA 0.746 4.865 4.120 -0.001 0.000 0.295 101 V C 0.430 176.585 176.094 0.102 0.000 1.035 101 V CA -0.021 62.316 62.300 0.063 0.000 0.896 101 V CB 1.205 33.068 31.823 0.067 0.000 0.986 101 V HN 1.236 nan 8.190 nan 0.000 0.447 102 A N 4.440 127.321 122.820 0.102 0.000 2.455 102 A HA 0.835 5.154 4.320 -0.001 0.000 0.300 102 A C -1.463 176.189 177.584 0.114 0.000 1.040 102 A CA -0.557 51.566 52.037 0.143 0.000 0.697 102 A CB 1.650 20.721 19.000 0.118 0.000 1.265 102 A HN 0.829 nan 8.150 nan 0.000 0.407 103 L N 1.886 123.183 121.223 0.123 0.000 2.272 103 L HA 0.645 4.984 4.340 -0.001 0.000 0.289 103 L C 0.246 177.158 176.870 0.070 0.000 1.032 103 L CA -0.204 54.679 54.840 0.071 0.000 0.810 103 L CB 1.046 43.126 42.059 0.035 0.000 1.205 103 L HN 0.734 nan 8.230 nan 0.000 0.422 104 R N 3.357 123.889 120.500 0.053 0.000 2.255 104 R HA 0.516 4.855 4.340 -0.001 0.000 0.326 104 R C -0.997 175.299 176.300 -0.008 0.000 0.986 104 R CA -0.333 55.791 56.100 0.039 0.000 0.847 104 R CB 0.884 31.220 30.300 0.059 0.000 1.111 104 R HN 0.738 nan 8.270 nan 0.000 0.452 105 T N 4.598 119.141 114.554 -0.018 0.000 2.799 105 T HA 0.242 4.592 4.350 -0.001 0.000 0.286 105 T C -0.663 174.004 174.700 -0.055 0.000 0.973 105 T CA -0.389 61.699 62.100 -0.021 0.000 1.035 105 T CB 1.041 69.917 68.868 0.013 0.000 0.932 105 T HN 0.429 nan 8.240 nan 0.000 0.469 106 K N 3.668 124.036 120.400 -0.053 0.000 2.463 106 K HA 0.638 4.957 4.320 -0.001 0.000 0.255 106 K C -1.337 175.352 176.600 0.149 0.000 0.942 106 K CA -0.791 55.461 56.287 -0.058 0.000 0.814 106 K CB 0.518 32.837 32.500 -0.301 0.000 1.122 106 K HN 0.483 nan 8.250 nan 0.000 0.425 107 L N 0.129 121.552 121.223 0.334 0.000 2.409 107 L HA 0.613 4.953 4.340 -0.001 0.000 0.255 107 L C -1.185 175.873 176.870 0.314 0.000 1.027 107 L CA -1.085 53.995 54.840 0.400 0.000 0.834 107 L CB 1.267 43.466 42.059 0.233 0.000 1.426 107 L HN 0.290 nan 8.230 nan 0.000 0.411 108 K N 1.207 121.628 120.400 0.035 0.000 2.276 108 K HA 0.545 4.864 4.320 -0.001 0.000 0.283 108 K C -1.065 175.392 176.600 -0.239 0.000 1.044 108 K CA -0.411 55.629 56.287 -0.411 0.000 0.944 108 K CB 1.242 33.271 32.500 -0.783 0.000 1.012 108 K HN 0.545 nan 8.250 nan 0.000 0.472 109 L N 4.974 126.029 121.223 -0.280 0.000 2.276 109 L HA 0.397 4.736 4.340 -0.001 0.000 0.286 109 L C -1.413 175.336 176.870 -0.202 0.000 1.024 109 L CA -0.186 54.587 54.840 -0.111 0.000 0.826 109 L CB 0.109 42.103 42.059 -0.109 0.000 1.211 109 L HN 0.390 nan 8.230 nan 0.000 0.422 110 F N 4.646 124.626 119.950 0.050 0.000 2.394 110 F HA 0.303 4.830 4.527 -0.001 0.000 0.340 110 F C -0.354 175.543 175.800 0.162 0.000 1.105 110 F CA -0.003 58.043 58.000 0.076 0.000 1.124 110 F CB 0.878 39.899 39.000 0.034 0.000 1.145 110 F HN 0.423 nan 8.300 nan 0.000 0.505 111 Y N 4.093 124.564 120.300 0.285 0.000 2.335 111 Y HA 0.455 5.005 4.550 -0.001 0.000 0.339 111 Y C -0.320 175.721 175.900 0.234 0.000 0.987 111 Y CA -1.055 57.208 58.100 0.272 0.000 1.140 111 Y CB 0.726 39.368 38.460 0.304 0.000 1.173 111 Y HN 0.566 nan 8.280 nan 0.000 0.486 112 R N 8.586 128.803 120.500 -0.471 0.000 2.310 112 R HA 0.455 4.794 4.340 -0.001 0.000 0.316 112 R C -2.933 173.074 176.300 -0.489 0.000 1.004 112 R CA -2.147 53.767 56.100 -0.310 0.000 0.900 112 R CB 0.813 31.062 30.300 -0.084 0.000 1.152 112 R HN 0.444 nan 8.270 nan 0.000 0.513 113 P HA -0.022 nan 4.420 nan 0.000 0.268 113 P C -0.068 177.187 177.300 -0.074 0.000 1.208 113 P CA -0.035 62.988 63.100 -0.128 0.000 0.777 113 P CB 0.739 32.464 31.700 0.042 0.000 0.875 114 K N 1.893 122.287 120.400 -0.010 0.000 2.059 114 K HA -0.243 4.076 4.320 -0.001 0.000 0.212 114 K C 1.886 178.483 176.600 -0.004 0.000 1.050 114 K CA 2.201 58.488 56.287 0.000 0.000 0.927 114 K CB -0.738 31.777 32.500 0.025 0.000 0.714 114 K HN 0.482 nan 8.250 nan 0.000 0.447 115 A N 0.731 123.547 122.820 -0.006 0.000 2.125 115 A HA -0.085 4.235 4.320 -0.001 0.000 0.219 115 A C 1.727 179.303 177.584 -0.014 0.000 1.156 115 A CA 1.155 53.186 52.037 -0.011 0.000 0.671 115 A CB -0.293 18.696 19.000 -0.019 0.000 0.794 115 A HN 0.215 nan 8.150 nan 0.000 0.459 116 L N -1.259 119.951 121.223 -0.022 0.000 2.766 116 L HA 0.235 4.574 4.340 -0.001 0.000 0.242 116 L C 1.555 178.493 176.870 0.114 0.000 1.136 116 L CA -0.142 54.709 54.840 0.017 0.000 0.933 116 L CB 0.046 42.021 42.059 -0.139 0.000 1.241 116 L HN 0.263 nan 8.230 nan 0.000 0.522 117 L N 0.943 122.191 121.223 0.042 0.000 2.201 117 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 117 L C 2.855 179.740 176.870 0.024 0.000 1.105 117 L CA 1.759 56.614 54.840 0.025 0.000 0.775 117 L CB -0.431 41.625 42.059 -0.005 0.000 0.913 117 L HN 0.473 nan 8.230 nan 0.000 0.440 118 E N -0.270 119.950 120.200 0.034 0.000 2.415 118 E HA 0.161 4.511 4.350 -0.001 0.000 0.197 118 E C 1.699 178.301 176.600 0.003 0.000 1.007 118 E CA 0.603 57.009 56.400 0.011 0.000 0.890 118 E CB 0.013 29.719 29.700 0.009 0.000 0.891 118 E HN 0.442 nan 8.360 nan 0.000 0.496 119 G N 0.128 108.959 108.800 0.051 0.000 3.805 119 G HA2 0.276 4.236 3.960 -0.001 0.000 0.290 119 G HA3 0.276 4.236 3.960 -0.001 0.000 0.290 119 G C 1.227 176.005 174.900 -0.203 0.000 1.077 119 G CA 0.280 45.391 45.100 0.017 0.000 0.852 119 G HN 0.227 nan 8.290 nan 0.000 0.531 120 R N 0.874 121.152 120.500 -0.371 0.000 2.073 120 R HA 0.125 4.464 4.340 -0.001 0.000 0.229 120 R C 1.629 177.606 176.300 -0.539 0.000 1.120 120 R CA 1.324 56.959 56.100 -0.775 0.000 0.967 120 R CB -0.649 29.332 30.300 -0.533 0.000 0.862 120 R HN 0.206 nan 8.270 nan 0.000 0.436 121 K N 0.704 120.907 120.400 -0.328 0.000 2.453 121 K HA 0.303 4.622 4.320 -0.001 0.000 0.280 121 K C 0.984 177.320 176.600 -0.440 0.000 1.045 121 K CA 0.523 56.641 56.287 -0.282 0.000 1.059 121 K CB -1.367 31.061 32.500 -0.120 0.000 0.901 121 K HN 0.708 nan 8.250 nan 0.000 0.475 122 G N 0.788 109.067 108.800 -0.868 0.000 2.179 122 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.257 122 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.257 122 G C 1.262 175.638 174.900 -0.873 0.000 1.010 122 G CA 0.951 45.142 45.100 -1.516 0.000 0.736 122 G HN 2.017 nan 8.290 nan 0.000 0.513 123 A N -0.481 121.965 122.820 -0.623 0.000 2.125 123 A HA 0.180 4.499 4.320 -0.001 0.000 0.219 123 A C 1.951 179.397 177.584 -0.231 0.000 1.156 123 A CA 2.041 53.922 52.037 -0.260 0.000 0.671 123 A CB -0.238 18.695 19.000 -0.111 0.000 0.794 123 A HN 0.577 nan 8.150 nan 0.000 0.459 124 E N 0.356 120.113 120.200 -0.738 0.000 2.209 124 E HA -0.182 4.167 4.350 -0.001 0.000 0.196 124 E C 1.646 178.066 176.600 -0.301 0.000 0.993 124 E CA 1.330 57.251 56.400 -0.797 0.000 0.819 124 E CB -0.223 28.889 29.700 -0.981 0.000 0.745 124 E HN 0.753 nan 8.360 nan 0.000 0.477 125 E N -0.574 119.482 120.200 -0.240 0.000 2.338 125 E HA -0.081 4.268 4.350 -0.001 0.000 0.197 125 E C 1.739 178.334 176.600 -0.009 0.000 1.007 125 E CA 0.747 57.118 56.400 -0.048 0.000 0.849 125 E CB -0.022 29.673 29.700 -0.008 0.000 0.774 125 E HN 0.343 nan 8.360 nan 0.000 0.506 126 G N 0.612 109.408 108.800 -0.007 0.000 3.042 126 G HA2 0.070 4.029 3.960 -0.001 0.000 0.212 126 G HA3 0.070 4.029 3.960 -0.001 0.000 0.212 126 G C 0.651 175.596 174.900 0.076 0.000 1.166 126 G CA -0.395 44.731 45.100 0.043 0.000 0.767 126 G HN 0.038 nan 8.290 nan 0.000 0.546 127 I N 1.885 122.510 120.570 0.092 0.000 2.815 127 I HA 0.018 4.187 4.170 -0.001 0.000 0.291 127 I C 0.197 176.379 176.117 0.110 0.000 1.209 127 I CA 0.366 61.752 61.300 0.143 0.000 1.431 127 I CB 0.917 39.032 38.000 0.190 0.000 1.351 127 I HN -0.049 nan 8.210 nan 0.000 0.585 128 S N 5.443 121.213 115.700 0.116 0.000 2.549 128 S HA 0.437 4.906 4.470 -0.001 0.000 0.297 128 S C -0.553 174.108 174.600 0.102 0.000 1.115 128 S CA -0.620 57.633 58.200 0.089 0.000 1.059 128 S CB 1.996 65.237 63.200 0.067 0.000 1.046 128 S HN 0.392 nan 8.310 nan 0.000 0.506 129 L N 3.745 125.013 121.223 0.076 0.000 2.264 129 L HA 0.506 4.845 4.340 -0.001 0.000 0.287 129 L C -0.440 176.463 176.870 0.054 0.000 1.039 129 L CA -0.223 54.658 54.840 0.068 0.000 0.829 129 L CB 0.194 42.284 42.059 0.052 0.000 1.211 129 L HN 0.895 nan 8.230 nan 0.000 0.427 130 Q N 2.287 122.121 119.800 0.057 0.000 2.306 130 Q HA 0.715 5.054 4.340 -0.001 0.000 0.265 130 Q C 0.639 176.662 176.000 0.038 0.000 1.022 130 Q CA -0.067 55.762 55.803 0.045 0.000 0.853 130 Q CB 1.931 30.697 28.738 0.046 0.000 1.327 130 Q HN 0.956 nan 8.270 nan 0.000 0.449 138 M N 2.084 121.711 119.600 0.045 0.000 2.336 138 M HA 0.641 5.121 4.480 -0.001 0.000 0.342 138 M C -0.342 176.009 176.300 0.085 0.000 1.128 138 M CA -1.913 53.425 55.300 0.063 0.000 1.016 138 M CB 1.249 33.890 32.600 0.068 0.000 1.665 138 M HN 0.558 nan 8.290 nan 0.000 0.445 139 L N 4.518 125.806 121.223 0.108 0.000 2.257 139 L HA 0.547 4.886 4.340 -0.001 0.000 0.290 139 L C -1.077 175.999 176.870 0.343 0.000 1.044 139 L CA -0.236 54.706 54.840 0.170 0.000 0.810 139 L CB 0.783 42.891 42.059 0.082 0.000 1.193 139 L HN 0.467 nan 8.230 nan 0.000 0.425 140 V N 4.401 124.496 119.914 0.303 0.000 2.448 140 V HA 0.371 4.490 4.120 -0.001 0.000 0.295 140 V C 0.045 176.209 176.094 0.118 0.000 1.025 140 V CA -0.856 61.578 62.300 0.225 0.000 0.859 140 V CB 1.572 33.456 31.823 0.103 0.000 0.988 140 V HN 0.733 nan 8.190 nan 0.000 0.431 141 N N 3.445 121.987 118.700 -0.263 0.000 2.739 141 N HA 0.033 4.772 4.740 -0.001 0.000 0.266 141 N C 0.766 176.158 175.510 -0.196 0.000 1.168 141 N CA -0.146 52.629 53.050 -0.460 0.000 1.055 141 N CB 0.515 38.303 38.487 -1.164 0.000 1.393 141 N HN 0.830 nan 8.380 nan 0.000 0.514 142 T N -0.388 114.139 114.554 -0.044 0.000 3.341 142 T HA 0.167 4.516 4.350 -0.001 0.000 0.234 142 T C 0.609 175.306 174.700 -0.005 0.000 0.890 142 T CA -0.617 61.468 62.100 -0.025 0.000 0.952 142 T CB -0.793 68.082 68.868 0.011 0.000 1.146 142 T HN 0.429 nan 8.240 nan 0.000 0.591 143 T N -2.122 112.411 114.554 -0.034 0.000 2.865 143 T HA 0.599 4.948 4.350 -0.001 0.000 0.294 143 T C -2.646 171.958 174.700 -0.160 0.000 1.119 143 T CA -1.824 60.269 62.100 -0.013 0.000 1.007 143 T CB 2.240 71.211 68.868 0.172 0.000 1.225 143 T HN -0.142 nan 8.240 nan 0.000 0.515 144 P HA 0.207 nan 4.420 nan 0.000 0.255 144 P C -0.702 176.217 177.300 -0.635 0.000 1.248 144 P CA 0.038 62.875 63.100 -0.439 0.000 0.807 144 P CB -0.258 31.128 31.700 -0.524 0.000 1.150 145 Y N -0.163 119.914 120.300 -0.371 0.000 2.457 145 Y HA 0.416 4.966 4.550 -0.001 0.000 0.333 145 Y C 1.090 176.461 175.900 -0.882 0.000 1.119 145 Y CA -1.134 56.634 58.100 -0.552 0.000 1.143 145 Y CB 1.077 39.218 38.460 -0.531 0.000 1.230 145 Y HN -0.312 nan 8.280 nan 0.000 0.469 146 I N 3.395 123.706 120.570 -0.432 0.000 2.331 146 I HA 0.225 4.394 4.170 -0.001 0.000 0.292 146 I C -0.960 174.986 176.117 -0.285 0.000 0.998 146 I CA -0.199 60.912 61.300 -0.314 0.000 1.267 146 I CB 0.313 38.360 38.000 0.078 0.000 1.386 146 I HN 0.321 nan 8.210 nan 0.000 0.476 147 F N 4.204 124.249 119.950 0.158 0.000 2.483 147 F HA 0.708 5.235 4.527 -0.001 0.000 0.329 147 F C 0.403 176.333 175.800 0.217 0.000 1.064 147 F CA -1.306 56.795 58.000 0.169 0.000 0.986 147 F CB 1.504 40.630 39.000 0.210 0.000 1.218 147 F HN 0.346 nan 8.300 nan 0.000 0.484 148 A N 3.052 126.106 122.820 0.390 0.000 2.360 148 A HA 0.702 5.021 4.320 -0.001 0.000 0.309 148 A C -0.826 176.878 177.584 0.200 0.000 1.311 148 A CA -0.400 51.796 52.037 0.265 0.000 0.805 148 A CB -0.268 18.868 19.000 0.227 0.000 1.144 148 A HN 0.663 nan 8.150 nan 0.000 0.486 149 I N 3.067 123.733 120.570 0.161 0.000 2.336 149 I HA 0.375 4.544 4.170 -0.001 0.000 0.292 149 I C 1.279 177.420 176.117 0.040 0.000 0.991 149 I CA -0.306 61.042 61.300 0.080 0.000 1.227 149 I CB 1.915 39.925 38.000 0.017 0.000 1.366 149 I HN 0.707 nan 8.210 nan 0.000 0.466 150 G N 4.331 113.153 108.800 0.037 0.000 2.908 150 G HA2 0.071 4.031 3.960 -0.001 0.000 0.188 150 G HA3 0.071 4.031 3.960 -0.001 0.000 0.188 150 G C 0.142 175.041 174.900 -0.001 0.000 1.903 150 G CA -0.106 45.007 45.100 0.021 0.000 0.883 150 G HN 0.558 nan 8.290 nan 0.000 0.515 151 S N 0.246 115.944 115.700 -0.003 0.000 2.580 151 S HA 0.461 4.931 4.470 -0.001 0.000 0.274 151 S C -0.188 174.402 174.600 -0.018 0.000 1.329 151 S CA -0.337 57.856 58.200 -0.012 0.000 1.036 151 S CB 1.146 64.338 63.200 -0.013 0.000 0.919 151 S HN 0.303 nan 8.310 nan 0.000 0.515 152 L N 2.775 123.984 121.223 -0.023 0.000 2.289 152 L HA 0.477 4.816 4.340 -0.001 0.000 0.285 152 L C -0.946 175.915 176.870 -0.016 0.000 1.049 152 L CA -0.860 53.967 54.840 -0.022 0.000 0.804 152 L CB 0.622 42.663 42.059 -0.029 0.000 1.195 152 L HN 0.331 nan 8.230 nan 0.000 0.428 153 L N 2.436 123.651 121.223 -0.013 0.000 2.346 153 L HA 0.427 4.767 4.340 -0.001 0.000 0.274 153 L C -0.059 176.806 176.870 -0.009 0.000 1.007 153 L CA -0.489 54.343 54.840 -0.014 0.000 0.818 153 L CB 1.659 43.706 42.059 -0.020 0.000 1.284 153 L HN 0.587 nan 8.230 nan 0.000 0.424 154 D N 0.414 120.809 120.400 -0.009 0.000 2.511 154 D HA 0.459 5.098 4.640 -0.001 0.000 0.276 154 D C 0.728 177.024 176.300 -0.006 0.000 1.220 154 D CA -0.377 53.620 54.000 -0.005 0.000 1.077 154 D CB -0.030 40.767 40.800 -0.005 0.000 1.126 154 D HN 0.607 nan 8.370 nan 0.000 0.583 158 K N 0.249 120.640 120.400 -0.016 0.000 2.326 158 K HA 0.759 5.078 4.320 -0.001 0.000 0.275 158 K C 0.393 176.984 176.600 -0.014 0.000 1.018 158 K CA 0.391 56.669 56.287 -0.014 0.000 0.962 158 K CB -0.014 nan 32.500 nan 0.000 0.953 158 K HN 1.284 nan 8.250 nan 0.000 0.475 159 K N 2.289 122.681 120.400 -0.013 0.000 2.349 159 K HA 0.500 4.820 4.320 -0.001 0.000 0.288 159 K C 0.044 176.637 176.600 -0.011 0.000 1.058 159 K CA -0.254 56.025 56.287 -0.013 0.000 0.953 159 K CB -0.275 nan 32.500 nan 0.000 0.997 159 K HN 0.605 nan 8.250 nan 0.000 0.477 160 I N 2.268 122.831 120.570 -0.012 0.000 2.395 160 I HA 0.338 4.507 4.170 -0.001 0.000 0.289 160 I C 1.034 177.144 176.117 -0.012 0.000 1.023 160 I CA -0.662 60.631 61.300 -0.011 0.000 1.350 160 I CB 1.674 39.667 38.000 -0.011 0.000 1.409 160 I HN 0.799 nan 8.210 nan 0.000 0.507 161 A N 4.886 127.700 122.820 -0.009 0.000 2.425 161 A HA 0.542 4.861 4.320 -0.001 0.000 0.249 161 A C 0.205 177.783 177.584 -0.010 0.000 1.084 161 A CA -0.140 51.892 52.037 -0.008 0.000 0.781 161 A CB 0.086 19.083 19.000 -0.005 0.000 1.019 161 A HN 0.759 nan 8.150 nan 0.000 0.490 162 T N 0.095 114.643 114.554 -0.011 0.000 2.893 162 T HA 0.574 4.923 4.350 -0.001 0.000 0.293 162 T C -0.648 174.048 174.700 -0.006 0.000 1.027 162 T CA -0.664 61.428 62.100 -0.013 0.000 0.988 162 T CB 1.321 70.176 68.868 -0.022 0.000 1.043 162 T HN 0.717 nan 8.240 nan 0.000 0.461 163 D N 1.248 121.645 120.400 -0.004 0.000 2.360 163 D HA 0.255 4.894 4.640 -0.001 0.000 0.242 163 D C 1.625 177.927 176.300 0.004 0.000 1.184 163 D CA 0.099 54.100 54.000 0.001 0.000 0.930 163 D CB -0.152 40.650 40.800 0.004 0.000 1.161 163 D HN 0.660 nan 8.370 nan 0.000 0.447 164 N N 0.549 119.253 118.700 0.007 0.000 2.069 164 N HA -0.203 4.536 4.740 -0.001 0.000 0.196 164 N C 1.996 177.515 175.510 0.015 0.000 1.024 164 N CA 2.448 55.505 53.050 0.011 0.000 0.869 164 N CB -1.664 nan 38.487 nan 0.000 1.035 164 N HN 0.636 nan 8.380 nan 0.000 0.434 165 G N -1.017 107.792 108.800 0.015 0.000 2.418 165 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.217 165 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.217 165 G C 1.860 176.771 174.900 0.018 0.000 1.158 165 G CA 1.892 47.004 45.100 0.020 0.000 0.771 165 G HN 0.541 nan 8.290 nan 0.000 0.545 166 T N 1.066 115.624 114.554 0.007 0.000 2.777 166 T HA -0.103 4.247 4.350 -0.001 0.000 0.266 166 T C 2.698 177.386 174.700 -0.019 0.000 1.040 166 T CA 1.795 63.889 62.100 -0.010 0.000 1.141 166 T CB -0.534 68.322 68.868 -0.020 0.000 0.868 166 T HN 0.315 nan 8.240 nan 0.000 0.444 167 T N 1.712 116.261 114.554 -0.008 0.000 2.665 167 T HA -0.186 4.163 4.350 -0.001 0.000 0.268 167 T C 2.078 176.787 174.700 0.015 0.000 1.035 167 T CA 1.492 63.590 62.100 -0.004 0.000 1.151 167 T CB -0.323 68.549 68.868 0.006 0.000 0.862 167 T HN 0.248 nan 8.240 nan 0.000 0.438 168 Q N 0.960 120.778 119.800 0.029 0.000 2.083 168 Q HA 0.037 4.376 4.340 -0.001 0.000 0.198 168 Q C 2.155 178.196 176.000 0.068 0.000 0.969 168 Q CA 1.471 57.306 55.803 0.054 0.000 0.838 168 Q CB -0.117 28.654 28.738 0.055 0.000 0.900 168 Q HN 0.434 nan 8.270 nan 0.000 0.436 169 K N -0.434 119.998 120.400 0.053 0.000 2.147 169 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 169 K C 1.852 178.493 176.600 0.069 0.000 1.049 169 K CA 1.069 57.401 56.287 0.075 0.000 0.936 169 K CB -0.082 32.457 32.500 0.064 0.000 0.722 169 K HN 0.233 nan 8.250 nan 0.000 0.446 170 L N 0.672 121.880 121.223 -0.025 0.000 2.291 170 L HA -0.102 4.238 4.340 -0.001 0.000 0.214 170 L C 1.892 178.792 176.870 0.049 0.000 1.120 170 L CA 0.644 55.413 54.840 -0.118 0.000 0.799 170 L CB -0.162 41.789 42.059 -0.180 0.000 0.925 170 L HN 0.184 nan 8.230 nan 0.000 0.446 171 L N -0.871 120.406 121.223 0.090 0.000 2.395 171 L HA -0.035 4.305 4.340 -0.001 0.000 0.218 171 L C 0.887 177.863 176.870 0.176 0.000 1.130 171 L CA 0.474 55.397 54.840 0.138 0.000 0.826 171 L CB 0.044 42.182 42.059 0.131 0.000 0.941 171 L HN 0.299 nan 8.230 nan 0.000 0.451 172 M N -0.496 119.212 119.600 0.180 0.000 3.062 172 M HA 0.201 4.680 4.480 -0.001 0.000 0.270 172 M C -0.770 175.673 176.300 0.239 0.000 1.270 172 M CA -0.289 55.109 55.300 0.165 0.000 0.702 172 M CB 0.607 33.279 32.600 0.120 0.000 1.398 172 M HN -0.126 nan 8.290 nan 0.000 0.490 173 F N 3.452 123.456 119.950 0.090 0.000 2.509 173 F HA 0.396 4.922 4.527 -0.001 0.000 0.350 173 F C 0.144 175.959 175.800 0.025 0.000 1.220 173 F CA -0.659 57.394 58.000 0.089 0.000 1.151 173 F CB 0.369 39.473 39.000 0.173 0.000 1.379 173 F HN 0.249 nan 8.300 nan 0.000 0.610 174 M N 6.491 126.065 119.600 -0.044 0.000 2.255 174 M HA 0.272 4.751 4.480 -0.001 0.000 0.336 174 M C -2.182 173.925 176.300 -0.321 0.000 1.135 174 M CA -2.387 52.812 55.300 -0.169 0.000 1.145 174 M CB 0.121 32.665 32.600 -0.093 0.000 1.473 174 M HN 0.204 nan 8.290 nan 0.000 0.462 175 P HA 0.065 nan 4.420 nan 0.000 0.258 175 P C 0.849 178.026 177.300 -0.205 0.000 1.172 175 P CA 1.278 64.211 63.100 -0.278 0.000 0.762 175 P CB 0.176 31.738 31.700 -0.230 0.000 0.764 176 G N 2.401 111.080 108.800 -0.203 0.000 2.217 176 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.246 176 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.246 176 G C 0.160 174.997 174.900 -0.105 0.000 0.990 176 G CA -0.245 44.780 45.100 -0.125 0.000 0.627 176 G HN 0.466 nan 8.290 nan 0.000 0.522 177 D N 0.834 121.134 120.400 -0.166 0.000 2.378 177 D HA 0.504 5.143 4.640 -0.001 0.000 0.238 177 D C 0.452 176.807 176.300 0.092 0.000 1.180 177 D CA 0.567 54.545 54.000 -0.036 0.000 0.895 177 D CB 0.802 41.611 40.800 0.015 0.000 1.192 177 D HN 0.480 nan 8.370 nan 0.000 0.438 178 E N 0.360 120.693 120.200 0.222 0.000 2.294 178 E HA 0.423 4.772 4.350 -0.001 0.000 0.272 178 E C -1.773 174.954 176.600 0.212 0.000 0.896 178 E CA -0.573 55.963 56.400 0.226 0.000 0.802 178 E CB 1.294 31.064 29.700 0.116 0.000 1.267 178 E HN 0.086 nan 8.360 nan 0.000 0.406 179 V N 3.193 123.230 119.914 0.205 0.000 2.914 179 V HA 0.362 4.481 4.120 -0.001 0.000 0.314 179 V C -0.311 175.813 176.094 0.051 0.000 1.084 179 V CA -0.928 61.423 62.300 0.086 0.000 0.963 179 V CB 1.894 33.708 31.823 -0.016 0.000 1.025 179 V HN 0.691 nan 8.190 nan 0.000 0.432 180 Q N 1.983 121.800 119.800 0.028 0.000 2.256 180 Q HA 0.692 5.031 4.340 -0.001 0.000 0.254 180 Q C -0.848 175.155 176.000 0.005 0.000 0.916 180 Q CA -0.334 55.482 55.803 0.022 0.000 0.932 180 Q CB 1.755 30.506 28.738 0.022 0.000 1.207 180 Q HN 0.814 nan 8.270 nan 0.000 0.426 185 V N 0.983 120.903 119.914 0.009 0.000 2.555 185 V HA 0.285 4.404 4.120 -0.001 0.000 0.286 185 V C 1.282 177.385 176.094 0.016 0.000 1.044 185 V CA 0.013 62.318 62.300 0.009 0.000 1.026 185 V CB 1.310 33.139 31.823 0.009 0.000 0.981 185 V HN 0.491 nan 8.190 nan 0.000 0.480 186 V N 3.521 123.442 119.914 0.012 0.000 3.219 186 V HA 0.223 4.343 4.120 -0.001 0.000 0.240 186 V C 0.680 176.786 176.094 0.021 0.000 1.222 186 V CA 0.761 63.070 62.300 0.016 0.000 1.181 186 V CB 0.229 32.057 31.823 0.008 0.000 0.941 186 V HN 0.820 nan 8.190 nan 0.000 0.471 187 K N 0.131 120.539 120.400 0.014 0.000 2.400 187 K HA 0.738 5.057 4.320 -0.001 0.000 0.246 187 K C -1.398 175.213 176.600 0.019 0.000 0.995 187 K CA -0.630 55.668 56.287 0.019 0.000 0.840 187 K CB 3.033 35.528 32.500 -0.008 0.000 1.293 187 K HN 0.072 nan 8.250 nan 0.000 0.445 188 V N -1.766 118.172 119.914 0.039 0.000 2.876 188 V HA 0.478 4.598 4.120 -0.001 0.000 0.312 188 V C -1.242 174.877 176.094 0.042 0.000 1.085 188 V CA -0.888 61.431 62.300 0.032 0.000 0.945 188 V CB 1.900 33.743 31.823 0.033 0.000 1.017 188 V HN 0.733 nan 8.190 nan 0.000 0.428 189 D N 2.250 122.662 120.400 0.020 0.000 2.232 189 D HA 0.656 5.295 4.640 -0.001 0.000 0.242 189 D C -0.457 175.880 176.300 0.062 0.000 1.093 189 D CA 0.451 54.460 54.000 0.017 0.000 0.845 189 D CB 1.802 42.595 40.800 -0.011 0.000 1.124 189 D HN 0.944 nan 8.370 nan 0.000 0.467 190 S N 3.144 118.912 115.700 0.113 0.000 2.569 190 S HA 0.549 5.018 4.470 -0.001 0.000 0.280 190 S C -1.127 173.555 174.600 0.136 0.000 1.111 190 S CA -0.851 57.428 58.200 0.131 0.000 0.887 190 S CB 0.653 63.924 63.200 0.119 0.000 1.095 190 S HN 0.440 nan 8.310 nan 0.000 0.476 191 L N 4.605 125.900 121.223 0.121 0.000 2.290 191 L HA 0.401 4.741 4.340 -0.001 0.000 0.284 191 L C 0.573 177.492 176.870 0.082 0.000 1.078 191 L CA -0.844 54.055 54.840 0.099 0.000 0.815 191 L CB 0.771 42.890 42.059 0.099 0.000 1.162 191 L HN 0.783 nan 8.230 nan 0.000 0.435 192 N N 1.156 119.896 118.700 0.067 0.000 2.374 192 N HA 0.016 4.755 4.740 -0.001 0.000 0.284 192 N C 0.374 175.856 175.510 -0.047 0.000 1.280 192 N CA -0.487 52.573 53.050 0.017 0.000 0.963 192 N CB 0.329 38.849 38.487 0.055 0.000 1.141 192 N HN 0.365 nan 8.380 nan 0.000 0.565 193 D N -1.790 118.553 120.400 -0.094 0.000 2.311 193 D HA -0.129 4.510 4.640 -0.001 0.000 0.212 193 D C 0.432 176.681 176.300 -0.085 0.000 0.972 193 D CA 1.204 55.129 54.000 -0.125 0.000 0.887 193 D CB -0.222 40.503 40.800 -0.124 0.000 0.915 193 D HN 0.476 nan 8.370 nan 0.000 0.497 194 Y N -1.655 118.612 120.300 -0.055 0.000 2.507 194 Y HA 0.375 4.924 4.550 -0.001 0.000 0.254 194 Y C 2.010 177.888 175.900 -0.036 0.000 1.171 194 Y CA -0.405 57.663 58.100 -0.053 0.000 1.238 194 Y CB 0.143 38.580 38.460 -0.038 0.000 1.148 194 Y HN 0.211 nan 8.280 nan 0.000 0.525 195 G N 0.575 109.366 108.800 -0.015 0.000 2.153 195 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.252 195 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.252 195 G C -0.234 174.675 174.900 0.015 0.000 0.994 195 G CA 0.330 45.436 45.100 0.010 0.000 0.698 195 G HN 0.555 nan 8.290 nan 0.000 0.521 196 E N -0.504 119.704 120.200 0.013 0.000 2.249 196 E HA 0.564 4.913 4.350 -0.001 0.000 0.280 196 E C 0.456 177.072 176.600 0.027 0.000 1.016 196 E CA -0.708 55.699 56.400 0.012 0.000 0.830 196 E CB 1.275 30.977 29.700 0.004 0.000 1.081 196 E HN 0.282 nan 8.360 nan 0.000 0.395 197 L N 3.359 124.589 121.223 0.011 0.000 2.313 197 L HA 0.188 4.527 4.340 -0.001 0.000 0.282 197 L C 0.078 176.929 176.870 -0.031 0.000 1.092 197 L CA 0.246 55.091 54.840 0.008 0.000 0.831 197 L CB 0.389 42.446 42.059 -0.004 0.000 1.159 197 L HN 0.439 nan 8.230 nan 0.000 0.442 198 Q N 1.254 121.035 119.800 -0.031 0.000 2.423 198 Q HA 0.448 4.787 4.340 -0.001 0.000 0.278 198 Q C -0.736 175.057 176.000 -0.345 0.000 1.097 198 Q CA -0.864 54.811 55.803 -0.214 0.000 0.809 198 Q CB 2.826 31.408 28.738 -0.259 0.000 1.391 198 Q HN 0.633 nan 8.270 nan 0.000 0.428 199 T N -1.865 112.377 114.554 -0.520 0.000 2.799 199 T HA 0.641 4.991 4.350 -0.001 0.000 0.286 199 T C -0.998 173.276 174.700 -0.710 0.000 0.973 199 T CA -0.517 61.329 62.100 -0.422 0.000 1.035 199 T CB 0.486 69.205 68.868 -0.249 0.000 0.932 199 T HN 0.409 nan 8.240 nan 0.000 0.469 200 W N 1.071 122.320 121.300 -0.084 0.000 2.785 200 W HA 0.458 5.117 4.660 -0.001 0.000 0.333 200 W C -0.153 176.325 176.519 -0.069 0.000 1.062 200 W CA -0.952 56.340 57.345 -0.089 0.000 1.233 200 W CB 1.769 31.147 29.460 -0.136 0.000 1.413 200 W HN 0.552 nan 8.180 nan 0.000 0.489 201 T N 5.023 119.681 114.554 0.173 0.000 2.779 201 T HA 0.292 4.641 4.350 -0.001 0.000 0.296 201 T C 0.403 175.169 174.700 0.111 0.000 0.938 201 T CA -0.369 61.792 62.100 0.102 0.000 1.119 201 T CB -0.178 68.729 68.868 0.066 0.000 0.891 201 T HN 0.347 nan 8.240 nan 0.000 0.526 202 I N 0.972 121.590 120.570 0.079 0.000 3.110 202 I HA 0.487 4.656 4.170 -0.001 0.000 0.314 202 I C 0.830 176.979 176.117 0.054 0.000 1.020 202 I CA -0.864 60.475 61.300 0.064 0.000 1.169 202 I CB 0.268 38.308 38.000 0.066 0.000 1.437 202 I HN 0.569 nan 8.210 nan 0.000 0.595 203 N N 0.399 119.129 118.700 0.051 0.000 2.776 203 N HA -0.180 4.559 4.740 -0.001 0.000 0.250 203 N C 0.280 175.812 175.510 0.037 0.000 1.112 203 N CA 1.383 54.460 53.050 0.044 0.000 0.733 203 N CB -0.696 37.817 38.487 0.043 0.000 1.097 203 N HN 0.758 nan 8.380 nan 0.000 0.558 204 K N -1.012 119.411 120.400 0.037 0.000 2.214 204 K HA 0.107 4.426 4.320 -0.001 0.000 0.201 204 K C 0.324 176.941 176.600 0.027 0.000 1.049 204 K CA 0.489 56.796 56.287 0.034 0.000 0.978 204 K CB 0.195 32.720 32.500 0.042 0.000 0.842 204 K HN 0.015 nan 8.250 nan 0.000 0.474 205 K N 0.994 121.409 120.400 0.025 0.000 2.211 205 K HA 0.120 4.439 4.320 -0.001 0.000 0.237 205 K C -0.544 176.070 176.600 0.023 0.000 1.002 205 K CA -0.631 55.669 56.287 0.021 0.000 0.885 205 K CB 1.447 33.956 32.500 0.014 0.000 1.136 205 K HN -0.274 nan 8.250 nan 0.000 0.448 206 K N 2.419 122.832 120.400 0.020 0.000 2.436 206 K HA 0.106 4.425 4.320 -0.001 0.000 0.282 206 K C -2.184 174.429 176.600 0.022 0.000 1.044 206 K CA -0.881 55.417 56.287 0.019 0.000 1.028 206 K CB -0.674 31.834 32.500 0.014 0.000 0.919 206 K HN 0.361 nan 8.250 nan 0.000 0.474 207 P HA 0.000 nan 4.420 nan 0.000 0.216 207 P CA 0.000 63.112 63.100 0.020 0.000 0.800 207 P CB 0.000 31.712 31.700 0.020 0.000 0.726