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 2xkp_1_B DATA FIRST_RESID 6 DATA SEQUENCE NSLLTMFREL XXXKLPLQIE QFERGKTIFF PGDPAERVYL LVKGAVKLSR DATA SEQUENCE VYESGEEITV ALLRENSVFG VLSLLTGXRS DRFYHAVAFT PVQLFSVPIE DATA SEQUENCE FMQKALIERP ELANVMLQGL SSRILQTEMM IETLAHRDMG SRLVSFLLIL DATA SEQUENCE CRDFGIPSPD GITIDLKLSH QAIAEAIGST RVTVTRLLGD LRESKLIAIH DATA SEQUENCE KKRITVFNPV ALSQQ 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.539 175.510 0.048 0.000 1.280 6 N CA 0.000 53.071 53.050 0.035 0.000 0.885 6 N CB 0.000 38.504 38.487 0.029 0.000 1.341 7 S N 0.762 116.488 115.700 0.043 0.000 2.434 7 S HA -0.214 4.257 4.470 0.002 0.000 0.250 7 S C 1.898 176.544 174.600 0.076 0.000 1.102 7 S CA 1.953 60.184 58.200 0.051 0.000 1.104 7 S CB -0.480 62.747 63.200 0.044 0.000 0.957 7 S HN 0.495 nan 8.310 nan 0.000 0.456 8 L N 0.360 121.637 121.223 0.091 0.000 2.017 8 L HA -0.113 4.228 4.340 0.002 0.000 0.208 8 L C 2.339 179.319 176.870 0.183 0.000 1.073 8 L CA 1.032 55.961 54.840 0.148 0.000 0.745 8 L CB -0.399 41.730 42.059 0.117 0.000 0.894 8 L HN 0.321 nan 8.230 nan 0.000 0.432 9 L N -0.514 120.788 121.223 0.131 0.000 2.010 9 L HA -0.329 4.012 4.340 0.002 0.000 0.219 9 L C 2.587 179.522 176.870 0.108 0.000 1.077 9 L CA 2.330 57.264 54.840 0.156 0.000 0.773 9 L CB -0.641 41.503 42.059 0.142 0.000 0.892 9 L HN 0.411 nan 8.230 nan 0.000 0.436 10 T N -1.988 112.613 114.554 0.079 0.000 2.915 10 T HA -0.160 4.191 4.350 0.002 0.000 0.269 10 T C 2.016 176.729 174.700 0.020 0.000 1.071 10 T CA 1.687 63.810 62.100 0.039 0.000 1.132 10 T CB -0.491 68.398 68.868 0.035 0.000 0.878 10 T HN 0.419 nan 8.240 nan 0.000 0.479 11 M N 0.852 120.486 119.600 0.056 0.000 2.064 11 M HA 0.264 4.745 4.480 0.002 0.000 0.260 11 M C 2.310 178.589 176.300 -0.034 0.000 1.073 11 M CA 1.555 56.869 55.300 0.022 0.000 1.124 11 M CB -2.152 30.485 32.600 0.062 0.000 1.326 11 M HN 0.303 nan 8.290 nan 0.000 0.410 12 F N 0.065 119.937 119.950 -0.131 0.000 2.069 12 F HA -0.188 4.340 4.527 0.001 0.000 0.298 12 F C 2.695 178.237 175.800 -0.430 0.000 1.113 12 F CA 2.376 60.236 58.000 -0.234 0.000 1.214 12 F CB -0.416 38.466 39.000 -0.196 0.000 0.978 12 F HN 0.283 nan 8.300 nan 0.000 0.474 13 R N 0.286 120.575 120.500 -0.352 0.000 2.136 13 R HA -0.261 4.080 4.340 0.002 0.000 0.242 13 R C 2.043 178.187 176.300 -0.261 0.000 1.131 13 R CA 2.327 58.149 56.100 -0.464 0.000 0.937 13 R CB -0.662 29.500 30.300 -0.230 0.000 0.863 13 R HN 0.419 nan 8.270 nan 0.000 0.435 14 E N 0.079 120.182 120.200 -0.162 0.000 2.204 14 E HA -0.100 4.251 4.350 0.002 0.000 0.194 14 E C 1.317 177.840 176.600 -0.127 0.000 0.989 14 E CA 0.826 57.158 56.400 -0.113 0.000 0.824 14 E CB -0.263 29.392 29.700 -0.075 0.000 0.756 14 E HN 0.246 nan 8.360 nan 0.000 0.477 20 L N 1.211 122.425 121.223 -0.015 0.000 2.399 20 L HA 0.858 5.199 4.340 0.002 0.000 0.266 20 L C -2.087 174.755 176.870 -0.047 0.000 1.114 20 L CA -2.004 52.821 54.840 -0.025 0.000 0.804 20 L CB -0.200 41.846 42.059 -0.022 0.000 1.146 20 L HN 0.124 nan 8.230 nan 0.000 0.451 21 P HA 0.175 nan 4.420 nan 0.000 0.272 21 P C -1.029 176.242 177.300 -0.049 0.000 1.230 21 P CA -0.519 62.554 63.100 -0.044 0.000 0.788 21 P CB 0.833 32.524 31.700 -0.015 0.000 0.949 22 L N 2.369 123.547 121.223 -0.075 0.000 2.276 22 L HA 0.187 4.528 4.340 0.002 0.000 0.286 22 L C 0.463 177.418 176.870 0.142 0.000 1.061 22 L CA -0.186 54.631 54.840 -0.038 0.000 0.807 22 L CB 0.910 42.874 42.059 -0.158 0.000 1.177 22 L HN 0.453 nan 8.230 nan 0.000 0.429 23 Q N 3.598 123.510 119.800 0.188 0.000 2.293 23 Q HA 0.312 4.653 4.340 0.002 0.000 0.251 23 Q C -0.216 175.985 176.000 0.335 0.000 0.930 23 Q CA -0.423 55.520 55.803 0.233 0.000 0.893 23 Q CB 2.517 31.323 28.738 0.114 0.000 1.215 23 Q HN 0.579 nan 8.270 nan 0.000 0.425 24 I N 1.903 122.598 120.570 0.207 0.000 2.575 24 I HA -0.009 4.162 4.170 0.002 0.000 0.285 24 I C 0.190 176.286 176.117 -0.034 0.000 1.085 24 I CA 0.228 61.437 61.300 -0.153 0.000 1.403 24 I CB 0.651 38.463 38.000 -0.313 0.000 1.409 24 I HN 0.460 nan 8.210 nan 0.000 0.557 25 E N 6.078 126.269 120.200 -0.015 0.000 2.179 25 E HA 0.284 4.635 4.350 0.002 0.000 0.275 25 E C -1.087 175.571 176.600 0.096 0.000 0.945 25 E CA -0.851 55.596 56.400 0.079 0.000 0.792 25 E CB 1.471 31.336 29.700 0.274 0.000 1.125 25 E HN 0.413 nan 8.360 nan 0.000 0.397 26 Q N 1.613 121.399 119.800 -0.024 0.000 2.222 26 Q HA 0.454 4.795 4.340 0.002 0.000 0.252 26 Q C -1.005 174.911 176.000 -0.140 0.000 0.926 26 Q CA -0.145 55.653 55.803 -0.008 0.000 0.899 26 Q CB 1.172 29.878 28.738 -0.054 0.000 1.250 26 Q HN 0.447 nan 8.270 nan 0.000 0.441 27 F N 0.827 120.761 119.950 -0.025 0.000 2.617 27 F HA 0.193 4.721 4.527 0.002 0.000 0.325 27 F C 0.104 175.880 175.800 -0.041 0.000 1.179 27 F CA -0.900 57.083 58.000 -0.027 0.000 0.965 27 F CB 1.651 40.630 39.000 -0.034 0.000 1.232 27 F HN 0.328 nan 8.300 nan 0.000 0.461 28 E N 1.887 122.131 120.200 0.074 0.000 2.422 28 E HA 0.124 4.475 4.350 0.002 0.000 0.260 28 E C 0.178 176.792 176.600 0.025 0.000 1.108 28 E CA -0.361 56.055 56.400 0.027 0.000 0.943 28 E CB 0.449 30.147 29.700 -0.003 0.000 0.961 28 E HN 0.407 nan 8.360 nan 0.000 0.443 29 R N 0.882 121.367 120.500 -0.025 0.000 2.537 29 R HA 0.080 4.421 4.340 0.002 0.000 0.281 29 R C 0.861 177.120 176.300 -0.069 0.000 0.988 29 R CA 1.282 57.337 56.100 -0.074 0.000 1.077 29 R CB -0.307 29.918 30.300 -0.125 0.000 0.932 29 R HN 0.746 nan 8.270 nan 0.000 0.409 30 G N 3.041 111.787 108.800 -0.090 0.000 2.253 30 G HA2 -0.352 3.609 3.960 0.002 0.000 0.251 30 G HA3 -0.352 3.609 3.960 0.002 0.000 0.251 30 G C 0.128 175.014 174.900 -0.023 0.000 0.998 30 G CA 0.461 45.518 45.100 -0.072 0.000 0.621 30 G HN 0.644 nan 8.290 nan 0.000 0.524 31 K N 1.745 122.159 120.400 0.022 0.000 2.401 31 K HA 0.445 4.766 4.320 0.002 0.000 0.278 31 K C 0.316 176.943 176.600 0.044 0.000 1.018 31 K CA 0.451 56.793 56.287 0.092 0.000 0.981 31 K CB 0.232 32.841 32.500 0.181 0.000 0.933 31 K HN 0.104 nan 8.250 nan 0.000 0.477 32 T N 5.107 119.667 114.554 0.011 0.000 2.869 32 T HA 0.176 4.527 4.350 0.002 0.000 0.295 32 T C 1.351 175.982 174.700 -0.114 0.000 0.987 32 T CA -0.313 61.655 62.100 -0.219 0.000 1.109 32 T CB 0.557 69.049 68.868 -0.627 0.000 0.932 32 T HN 0.515 nan 8.240 nan 0.000 0.518 33 I N 1.593 121.948 120.570 -0.358 0.000 2.628 33 I HA 0.199 4.370 4.170 0.002 0.000 0.255 33 I C 0.058 176.112 176.117 -0.105 0.000 1.119 33 I CA 0.506 61.597 61.300 -0.348 0.000 1.448 33 I CB 0.216 37.775 38.000 -0.736 0.000 1.133 33 I HN 0.596 nan 8.210 nan 0.000 0.438 34 F N -1.304 118.558 119.950 -0.146 0.000 2.628 34 F HA 0.601 5.129 4.527 0.001 0.000 0.309 34 F C -1.285 174.490 175.800 -0.042 0.000 1.108 34 F CA -1.993 55.995 58.000 -0.020 0.000 0.971 34 F CB 0.252 39.300 39.000 0.080 0.000 1.279 34 F HN -0.319 nan 8.300 nan 0.000 0.441 35 F N 1.769 121.972 119.950 0.422 0.000 2.399 35 F HA 0.626 5.154 4.527 0.002 0.000 0.334 35 F C -2.160 173.780 175.800 0.233 0.000 1.097 35 F CA -2.490 55.662 58.000 0.253 0.000 1.076 35 F CB 1.057 40.120 39.000 0.105 0.000 1.162 35 F HN 0.219 nan 8.300 nan 0.000 0.495 36 P HA 0.138 nan 4.420 nan 0.000 0.261 36 P C 0.663 178.072 177.300 0.183 0.000 1.183 36 P CA 1.170 64.407 63.100 0.227 0.000 0.761 36 P CB 0.490 32.302 31.700 0.187 0.000 0.785 37 G N 2.519 111.395 108.800 0.127 0.000 2.391 37 G HA2 -0.154 3.807 3.960 0.002 0.000 0.204 37 G HA3 -0.154 3.807 3.960 0.002 0.000 0.204 37 G C -0.255 174.692 174.900 0.079 0.000 1.012 37 G CA -0.481 44.673 45.100 0.090 0.000 0.651 37 G HN 0.494 nan 8.290 nan 0.000 0.494 38 D N 3.740 124.210 120.400 0.117 0.000 2.423 38 D HA 0.407 5.048 4.640 0.002 0.000 0.238 38 D C -1.874 174.444 176.300 0.030 0.000 1.142 38 D CA -0.693 53.367 54.000 0.101 0.000 0.884 38 D CB 0.734 41.642 40.800 0.180 0.000 1.199 38 D HN 0.276 nan 8.370 nan 0.000 0.438 39 P HA 0.030 nan 4.420 nan 0.000 0.265 39 P C -0.720 176.559 177.300 -0.035 0.000 1.193 39 P CA -0.266 62.834 63.100 0.001 0.000 0.765 39 P CB 0.458 32.168 31.700 0.017 0.000 0.823 40 A N 3.150 125.928 122.820 -0.071 0.000 3.063 40 A HA 0.077 4.398 4.320 0.002 0.000 0.263 40 A C 1.211 178.758 177.584 -0.062 0.000 1.736 40 A CA -0.336 51.629 52.037 -0.119 0.000 1.408 40 A CB -1.080 17.834 19.000 -0.143 0.000 1.108 40 A HN 0.652 nan 8.150 nan 0.000 0.621 41 E N 0.259 120.439 120.200 -0.033 0.000 2.479 41 E HA 0.151 4.502 4.350 0.002 0.000 0.193 41 E C 0.423 177.004 176.600 -0.032 0.000 1.049 41 E CA -0.020 56.371 56.400 -0.015 0.000 0.870 41 E CB 0.353 30.061 29.700 0.012 0.000 0.944 41 E HN 0.584 nan 8.360 nan 0.000 0.492 42 R N 0.222 120.684 120.500 -0.064 0.000 2.740 42 R HA 0.529 4.870 4.340 0.002 0.000 0.273 42 R C -1.437 174.743 176.300 -0.201 0.000 0.998 42 R CA -0.848 55.146 56.100 -0.177 0.000 0.900 42 R CB 2.681 32.785 30.300 -0.326 0.000 1.223 42 R HN -0.077 nan 8.270 nan 0.000 0.466 43 V N 1.839 121.594 119.914 -0.265 0.000 2.815 43 V HA 0.581 4.702 4.120 0.002 0.000 0.314 43 V C -1.195 174.707 176.094 -0.321 0.000 1.064 43 V CA -0.788 61.436 62.300 -0.126 0.000 0.952 43 V CB 1.609 33.462 31.823 0.050 0.000 1.020 43 V HN 0.586 nan 8.190 nan 0.000 0.439 44 Y N 2.434 122.624 120.300 -0.184 0.000 2.545 44 Y HA 0.761 5.312 4.550 0.001 0.000 0.348 44 Y C -0.597 175.033 175.900 -0.450 0.000 1.002 44 Y CA -1.094 56.772 58.100 -0.389 0.000 1.039 44 Y CB 1.935 39.732 38.460 -1.104 0.000 1.271 44 Y HN 0.489 nan 8.280 nan 0.000 0.467 45 L N 3.426 124.417 121.223 -0.388 0.000 2.372 45 L HA 0.566 4.907 4.340 0.002 0.000 0.274 45 L C -1.618 175.195 176.870 -0.095 0.000 0.988 45 L CA -0.846 53.705 54.840 -0.481 0.000 0.833 45 L CB 1.172 42.498 42.059 -1.222 0.000 1.236 45 L HN 0.614 nan 8.230 nan 0.000 0.410 46 L N 6.287 127.568 121.223 0.098 0.000 2.369 46 L HA 0.299 4.640 4.340 0.002 0.000 0.279 46 L C 0.315 177.185 176.870 0.000 0.000 1.108 46 L CA 0.552 55.457 54.840 0.109 0.000 0.852 46 L CB 1.127 43.262 42.059 0.126 0.000 1.169 46 L HN 0.636 nan 8.230 nan 0.000 0.452 47 V N 3.408 123.294 119.914 -0.047 0.000 2.436 47 V HA 0.235 4.356 4.120 0.002 0.000 0.240 47 V C 0.647 176.721 176.094 -0.033 0.000 1.040 47 V CA 0.771 63.038 62.300 -0.056 0.000 1.052 47 V CB -0.413 31.318 31.823 -0.154 0.000 0.707 47 V HN 0.666 nan 8.190 nan 0.000 0.469 48 K N -0.913 119.466 120.400 -0.035 0.000 2.468 48 K HA 0.658 4.979 4.320 0.002 0.000 0.252 48 K C -0.106 176.497 176.600 0.005 0.000 0.932 48 K CA 0.493 56.775 56.287 -0.009 0.000 0.794 48 K CB 1.682 34.175 32.500 -0.012 0.000 1.241 48 K HN 0.458 nan 8.250 nan 0.000 0.428 49 G N 0.868 109.688 108.800 0.033 0.000 2.447 49 G HA2 0.312 4.273 3.960 0.002 0.000 0.220 49 G HA3 0.312 4.273 3.960 0.002 0.000 0.220 49 G C -1.472 173.483 174.900 0.092 0.000 1.261 49 G CA -0.431 44.700 45.100 0.051 0.000 1.000 49 G HN 0.864 nan 8.290 nan 0.000 0.515 50 A N -1.328 121.533 122.820 0.068 0.000 2.393 50 A HA 0.846 5.167 4.320 0.002 0.000 0.306 50 A C -0.552 176.989 177.584 -0.073 0.000 1.050 50 A CA -0.139 51.933 52.037 0.059 0.000 0.724 50 A CB 2.159 21.156 19.000 -0.005 0.000 1.248 50 A HN 1.887 nan 8.150 nan 0.000 0.424 51 V N 2.500 122.285 119.914 -0.216 0.000 2.495 51 V HA 0.462 4.583 4.120 0.002 0.000 0.298 51 V C 0.065 175.915 176.094 -0.406 0.000 1.031 51 V CA -0.641 61.422 62.300 -0.396 0.000 0.871 51 V CB 1.831 33.203 31.823 -0.751 0.000 0.988 51 V HN 0.876 nan 8.190 nan 0.000 0.432 52 K N 5.697 125.875 120.400 -0.371 0.000 2.316 52 K HA 0.541 4.861 4.320 0.002 0.000 0.267 52 K C -1.123 175.242 176.600 -0.392 0.000 1.025 52 K CA -0.568 55.509 56.287 -0.351 0.000 0.896 52 K CB 0.848 33.206 32.500 -0.238 0.000 1.124 52 K HN 0.624 nan 8.250 nan 0.000 0.451 53 L N 4.106 125.109 121.223 -0.366 0.000 2.281 53 L HA 0.230 4.571 4.340 0.002 0.000 0.285 53 L C -0.185 176.499 176.870 -0.311 0.000 1.074 53 L CA -0.331 54.309 54.840 -0.334 0.000 0.817 53 L CB 1.233 43.115 42.059 -0.295 0.000 1.168 53 L HN 0.738 nan 8.230 nan 0.000 0.434 54 S N 2.528 118.096 115.700 -0.219 0.000 2.568 54 S HA 0.723 5.194 4.470 0.002 0.000 0.293 54 S C -0.759 173.844 174.600 0.005 0.000 1.089 54 S CA -1.081 57.045 58.200 -0.124 0.000 0.945 54 S CB 2.570 65.752 63.200 -0.031 0.000 1.077 54 S HN 0.494 nan 8.310 nan 0.000 0.485 55 R N 1.371 121.887 120.500 0.027 0.000 2.265 55 R HA 0.601 4.942 4.340 0.002 0.000 0.328 55 R C -1.584 174.747 176.300 0.051 0.000 0.969 55 R CA -0.755 55.430 56.100 0.141 0.000 0.832 55 R CB 0.452 30.825 30.300 0.122 0.000 1.139 55 R HN 0.601 nan 8.270 nan 0.000 0.457 56 V N 6.519 126.463 119.914 0.050 0.000 2.432 56 V HA 0.329 4.450 4.120 0.002 0.000 0.275 56 V C -0.363 175.684 176.094 -0.078 0.000 1.043 56 V CA -0.493 61.840 62.300 0.056 0.000 0.925 56 V CB 0.716 32.591 31.823 0.087 0.000 0.985 56 V HN 0.631 nan 8.190 nan 0.000 0.466 57 Y N 1.996 122.345 120.300 0.081 0.000 2.320 57 Y HA 0.214 4.765 4.550 0.001 0.000 0.324 57 Y C 1.504 177.435 175.900 0.052 0.000 1.190 57 Y CA -0.263 57.874 58.100 0.063 0.000 1.215 57 Y CB 1.000 39.489 38.460 0.049 0.000 1.221 57 Y HN 0.657 nan 8.280 nan 0.000 0.486 58 E N 0.508 120.817 120.200 0.182 0.000 2.267 58 E HA -0.162 4.189 4.350 0.002 0.000 0.197 58 E C 1.523 178.193 176.600 0.116 0.000 0.998 58 E CA 1.318 57.788 56.400 0.117 0.000 0.830 58 E CB 0.070 29.822 29.700 0.086 0.000 0.751 58 E HN 0.638 nan 8.360 nan 0.000 0.491 59 S N -0.935 114.856 115.700 0.151 0.000 2.507 59 S HA -0.027 4.444 4.470 0.002 0.000 0.235 59 S C 1.542 176.192 174.600 0.083 0.000 0.988 59 S CA 0.664 58.921 58.200 0.095 0.000 0.944 59 S CB 0.330 63.567 63.200 0.063 0.000 0.762 59 S HN 0.563 nan 8.310 nan 0.000 0.526 60 G N 0.474 109.342 108.800 0.113 0.000 2.349 60 G HA2 -0.187 3.774 3.960 0.002 0.000 0.213 60 G HA3 -0.187 3.774 3.960 0.002 0.000 0.213 60 G C 0.080 175.046 174.900 0.111 0.000 1.044 60 G CA 0.091 45.246 45.100 0.092 0.000 0.633 60 G HN 0.840 nan 8.290 nan 0.000 0.506 61 E N 1.291 121.561 120.200 0.116 0.000 2.398 61 E HA 0.594 4.945 4.350 0.002 0.000 0.263 61 E C 0.063 176.794 176.600 0.217 0.000 1.046 61 E CA 0.732 57.199 56.400 0.111 0.000 0.908 61 E CB 0.381 30.095 29.700 0.022 0.000 0.963 61 E HN 0.676 nan 8.360 nan 0.000 0.431 62 E N 0.008 120.307 120.200 0.165 0.000 2.221 62 E HA 0.644 4.995 4.350 0.002 0.000 0.268 62 E C -1.077 175.615 176.600 0.153 0.000 0.933 62 E CA -0.762 55.748 56.400 0.183 0.000 0.809 62 E CB 1.858 31.633 29.700 0.124 0.000 1.190 62 E HN 0.526 nan 8.360 nan 0.000 0.406 63 I N 1.045 121.712 120.570 0.162 0.000 2.545 63 I HA 0.149 4.320 4.170 0.002 0.000 0.292 63 I C -0.471 175.643 176.117 -0.006 0.000 1.040 63 I CA -0.170 61.183 61.300 0.089 0.000 1.068 63 I CB 2.341 40.446 38.000 0.174 0.000 1.251 63 I HN 0.341 nan 8.210 nan 0.000 0.424 64 T N 5.752 120.266 114.554 -0.067 0.000 2.729 64 T HA 0.167 4.518 4.350 0.002 0.000 0.296 64 T C 1.209 175.817 174.700 -0.153 0.000 0.928 64 T CA -0.309 61.713 62.100 -0.130 0.000 1.045 64 T CB 0.967 69.742 68.868 -0.155 0.000 0.902 64 T HN 0.338 nan 8.240 nan 0.000 0.500 65 V N 2.322 122.101 119.914 -0.225 0.000 2.649 65 V HA 0.316 4.437 4.120 0.002 0.000 0.248 65 V C 1.035 177.025 176.094 -0.173 0.000 1.054 65 V CA 1.006 63.159 62.300 -0.244 0.000 1.073 65 V CB -0.358 31.144 31.823 -0.534 0.000 0.699 65 V HN 1.005 nan 8.190 nan 0.000 0.463 66 A N -0.302 122.405 122.820 -0.188 0.000 2.530 66 A HA 0.622 4.943 4.320 0.002 0.000 0.297 66 A C -1.275 176.205 177.584 -0.173 0.000 1.059 66 A CA -0.439 51.518 52.037 -0.134 0.000 0.782 66 A CB 0.870 19.800 19.000 -0.116 0.000 1.301 66 A HN 0.149 nan 8.150 nan 0.000 0.394 67 L N 3.237 124.390 121.223 -0.117 0.000 2.259 67 L HA 0.416 4.757 4.340 0.002 0.000 0.288 67 L C -0.669 176.191 176.870 -0.018 0.000 1.051 67 L CA -0.378 54.367 54.840 -0.157 0.000 0.824 67 L CB 0.864 42.810 42.059 -0.188 0.000 1.206 67 L HN 0.660 nan 8.230 nan 0.000 0.429 68 L N 4.962 126.127 121.223 -0.097 0.000 2.350 68 L HA 0.481 4.822 4.340 0.002 0.000 0.275 68 L C 0.572 177.463 176.870 0.034 0.000 1.099 68 L CA -0.503 54.289 54.840 -0.080 0.000 0.808 68 L CB 0.700 42.615 42.059 -0.240 0.000 1.149 68 L HN 0.612 nan 8.230 nan 0.000 0.442 69 R N 2.051 122.509 120.500 -0.070 0.000 2.719 69 R HA 0.465 4.806 4.340 0.002 0.000 0.233 69 R C -0.448 175.790 176.300 -0.105 0.000 1.257 69 R CA -0.773 55.216 56.100 -0.185 0.000 1.109 69 R CB 0.468 30.388 30.300 -0.632 0.000 1.447 69 R HN 0.544 nan 8.270 nan 0.000 0.537 70 E N 1.066 121.201 120.200 -0.109 0.000 2.422 70 E HA 0.011 4.362 4.350 0.002 0.000 0.260 70 E C -0.351 176.221 176.600 -0.047 0.000 1.108 70 E CA -0.027 56.342 56.400 -0.052 0.000 0.943 70 E CB 0.191 29.867 29.700 -0.041 0.000 0.961 70 E HN 0.558 nan 8.360 nan 0.000 0.443 71 N N 0.301 118.990 118.700 -0.020 0.000 2.735 71 N HA -0.158 4.583 4.740 0.002 0.000 0.248 71 N C -1.225 174.285 175.510 0.000 0.000 1.083 71 N CA 0.807 53.851 53.050 -0.010 0.000 0.703 71 N CB -1.478 37.006 38.487 -0.005 0.000 1.005 71 N HN 0.180 nan 8.380 nan 0.000 0.550 72 S N -0.006 115.707 115.700 0.021 0.000 2.475 72 S HA 0.541 5.012 4.470 0.002 0.000 0.298 72 S C 0.614 175.294 174.600 0.133 0.000 1.119 72 S CA -0.742 57.498 58.200 0.067 0.000 1.085 72 S CB 2.598 65.833 63.200 0.058 0.000 1.028 72 S HN 0.107 nan 8.310 nan 0.000 0.489 73 V N 5.213 125.207 119.914 0.133 0.000 2.530 73 V HA 0.514 4.635 4.120 0.002 0.000 0.282 73 V C -0.180 176.091 176.094 0.295 0.000 1.048 73 V CA -0.078 62.318 62.300 0.160 0.000 0.997 73 V CB -0.377 31.550 31.823 0.172 0.000 0.987 73 V HN 0.810 nan 8.190 nan 0.000 0.477 74 F N 0.777 120.814 119.950 0.145 0.000 2.824 74 F HA 0.880 5.408 4.527 0.001 0.000 0.330 74 F C 0.845 176.835 175.800 0.317 0.000 1.175 74 F CA -0.443 57.657 58.000 0.166 0.000 0.974 74 F CB 1.363 40.404 39.000 0.067 0.000 1.430 74 F HN 0.771 nan 8.300 nan 0.000 0.507 75 G N 0.394 109.449 108.800 0.425 0.000 2.148 75 G HA2 -0.280 3.681 3.960 0.002 0.000 0.254 75 G HA3 -0.280 3.681 3.960 0.002 0.000 0.254 75 G C 0.601 175.594 174.900 0.155 0.000 0.981 75 G CA 0.248 45.543 45.100 0.326 0.000 0.670 75 G HN 1.046 nan 8.290 nan 0.000 0.528 76 V N 0.105 120.126 119.914 0.177 0.000 2.764 76 V HA -0.219 3.902 4.120 0.002 0.000 0.261 76 V C 2.753 178.891 176.094 0.073 0.000 1.108 76 V CA 2.588 64.963 62.300 0.125 0.000 1.129 76 V CB -0.231 31.680 31.823 0.147 0.000 0.701 76 V HN 0.653 nan 8.190 nan 0.000 0.495 77 L N 0.948 122.191 121.223 0.034 0.000 2.079 77 L HA -0.178 4.163 4.340 0.002 0.000 0.210 77 L C 2.712 179.577 176.870 -0.008 0.000 1.081 77 L CA 2.633 57.472 54.840 -0.002 0.000 0.752 77 L CB -0.755 41.241 42.059 -0.104 0.000 0.896 77 L HN 0.558 nan 8.230 nan 0.000 0.433 78 S N -0.848 114.839 115.700 -0.022 0.000 2.400 78 S HA -0.226 4.245 4.470 0.002 0.000 0.232 78 S C 2.011 176.610 174.600 -0.003 0.000 1.025 78 S CA 1.602 59.789 58.200 -0.022 0.000 0.993 78 S CB -1.119 62.064 63.200 -0.028 0.000 0.808 78 S HN 0.565 nan 8.310 nan 0.000 0.478 79 L N 0.769 122.000 121.223 0.014 0.000 2.131 79 L HA 0.086 4.427 4.340 0.002 0.000 0.210 79 L C 0.863 177.742 176.870 0.015 0.000 1.092 79 L CA 0.544 55.393 54.840 0.016 0.000 0.759 79 L CB -0.775 41.303 42.059 0.031 0.000 0.903 79 L HN 0.318 nan 8.230 nan 0.000 0.435 80 L N 1.826 123.061 121.223 0.021 0.000 2.530 80 L HA 0.055 4.396 4.340 0.002 0.000 0.273 80 L C 0.593 177.470 176.870 0.011 0.000 1.141 80 L CA -0.077 54.775 54.840 0.021 0.000 0.905 80 L CB -0.051 42.028 42.059 0.033 0.000 1.202 80 L HN 0.234 nan 8.230 nan 0.000 0.473 81 T N 0.296 114.854 114.554 0.006 0.000 2.909 81 T HA 0.800 5.151 4.350 0.002 0.000 0.286 81 T C 0.305 175.006 174.700 0.001 0.000 1.002 81 T CA -0.189 61.911 62.100 -0.001 0.000 1.074 81 T CB 2.303 71.167 68.868 -0.006 0.000 0.984 81 T HN 0.888 nan 8.240 nan 0.000 0.495 85 S N -0.214 115.485 115.700 -0.001 0.000 2.704 85 S HA 0.770 5.241 4.470 0.002 0.000 0.296 85 S C -1.610 172.988 174.600 -0.004 0.000 1.138 85 S CA -0.557 57.648 58.200 0.009 0.000 0.875 85 S CB 1.940 65.156 63.200 0.025 0.000 1.151 85 S HN 0.688 nan 8.310 nan 0.000 0.500 86 D N 1.108 121.517 120.400 0.015 0.000 2.185 86 D HA 0.429 5.070 4.640 0.002 0.000 0.247 86 D C -0.270 176.008 176.300 -0.037 0.000 1.027 86 D CA -0.585 53.415 54.000 0.000 0.000 0.861 86 D CB 0.970 41.791 40.800 0.035 0.000 1.202 86 D HN 0.126 nan 8.370 nan 0.000 0.453 87 R N 0.773 121.188 120.500 -0.142 0.000 2.583 87 R HA 0.034 4.375 4.340 0.002 0.000 0.274 87 R C 0.663 176.894 176.300 -0.116 0.000 0.998 87 R CA 0.432 56.358 56.100 -0.291 0.000 1.081 87 R CB -0.100 30.039 30.300 -0.268 0.000 0.940 87 R HN 0.514 nan 8.270 nan 0.000 0.413 88 F N -0.973 118.917 119.950 -0.101 0.000 2.767 88 F HA 0.407 4.935 4.527 0.001 0.000 0.323 88 F C -0.408 175.383 175.800 -0.014 0.000 1.091 88 F CA -0.848 57.082 58.000 -0.116 0.000 1.192 88 F CB 0.047 38.897 39.000 -0.251 0.000 1.056 88 F HN 0.183 nan 8.300 nan 0.000 0.571 89 Y N 0.901 121.205 120.300 0.006 0.000 2.568 89 Y HA 0.419 4.970 4.550 0.001 0.000 0.327 89 Y C -0.077 175.994 175.900 0.284 0.000 1.163 89 Y CA -2.337 55.860 58.100 0.163 0.000 1.219 89 Y CB 0.301 38.829 38.460 0.114 0.000 1.308 89 Y HN 0.062 nan 8.280 nan 0.000 0.503 90 H N 0.782 119.996 119.070 0.241 0.000 2.595 90 H HA 0.694 5.251 4.556 0.002 0.000 0.313 90 H C -1.267 173.919 175.328 -0.237 0.000 1.023 90 H CA -0.901 55.162 56.048 0.026 0.000 1.218 90 H CB 0.754 30.521 29.762 0.009 0.000 1.403 90 H HN 0.778 nan 8.280 nan 0.000 0.477 91 A N 5.836 128.258 122.820 -0.663 0.000 2.269 91 A HA 0.495 4.816 4.320 0.002 0.000 0.302 91 A C -0.703 176.340 177.584 -0.902 0.000 1.266 91 A CA -0.482 50.930 52.037 -1.042 0.000 0.894 91 A CB 0.289 18.112 19.000 -1.963 0.000 1.147 91 A HN 0.440 nan 8.150 nan 0.000 0.537 92 V N 1.362 120.826 119.914 -0.750 0.000 2.789 92 V HA 0.694 4.815 4.120 0.002 0.000 0.311 92 V C 0.551 176.418 176.094 -0.379 0.000 1.073 92 V CA -0.739 61.222 62.300 -0.564 0.000 0.921 92 V CB 1.588 33.095 31.823 -0.526 0.000 1.009 92 V HN 1.137 nan 8.190 nan 0.000 0.426 93 A N 2.518 125.178 122.820 -0.267 0.000 2.444 93 A HA 0.392 4.713 4.320 0.002 0.000 0.287 93 A C 0.524 178.053 177.584 -0.090 0.000 1.195 93 A CA -0.015 51.924 52.037 -0.163 0.000 0.858 93 A CB -0.506 18.461 19.000 -0.055 0.000 1.117 93 A HN 0.939 nan 8.150 nan 0.000 0.521 94 F N 3.076 122.894 119.950 -0.221 0.000 2.234 94 F HA -0.003 4.526 4.527 0.002 0.000 0.296 94 F C 1.633 177.340 175.800 -0.155 0.000 1.089 94 F CA 1.879 59.761 58.000 -0.196 0.000 1.343 94 F CB 0.267 39.129 39.000 -0.229 0.000 1.040 94 F HN 0.590 nan 8.300 nan 0.000 0.498 95 T N -2.461 112.074 114.554 -0.033 0.000 2.841 95 T HA 0.504 4.855 4.350 0.002 0.000 0.276 95 T C -2.788 171.881 174.700 -0.052 0.000 1.003 95 T CA -2.388 59.660 62.100 -0.087 0.000 0.995 95 T CB 1.239 70.099 68.868 -0.013 0.000 1.260 95 T HN -0.330 nan 8.240 nan 0.000 0.581 96 P HA 0.405 nan 4.420 nan 0.000 0.268 96 P C -1.107 176.203 177.300 0.017 0.000 1.204 96 P CA -0.306 62.792 63.100 -0.004 0.000 0.768 96 P CB 0.551 32.245 31.700 -0.010 0.000 0.842 97 V N 4.620 124.567 119.914 0.054 0.000 2.656 97 V HA 0.296 4.417 4.120 0.002 0.000 0.307 97 V C -0.164 175.984 176.094 0.090 0.000 1.051 97 V CA -0.496 61.831 62.300 0.046 0.000 0.893 97 V CB 1.904 33.718 31.823 -0.015 0.000 0.999 97 V HN 0.448 nan 8.190 nan 0.000 0.426 98 Q N 4.876 124.691 119.800 0.026 0.000 2.322 98 Q HA 0.774 5.115 4.340 0.002 0.000 0.265 98 Q C -1.308 174.650 176.000 -0.071 0.000 0.985 98 Q CA -0.732 55.064 55.803 -0.013 0.000 0.849 98 Q CB 2.525 31.219 28.738 -0.073 0.000 1.274 98 Q HN 0.614 nan 8.270 nan 0.000 0.449 99 L N -1.620 119.557 121.223 -0.077 0.000 2.469 99 L HA 0.700 5.041 4.340 0.002 0.000 0.256 99 L C -1.455 175.284 176.870 -0.219 0.000 1.006 99 L CA -0.905 53.868 54.840 -0.111 0.000 0.832 99 L CB 0.934 43.031 42.059 0.063 0.000 1.421 99 L HN 0.310 nan 8.230 nan 0.000 0.410 100 F N 0.555 120.539 119.950 0.057 0.000 2.422 100 F HA 0.824 5.352 4.527 0.001 0.000 0.333 100 F C 0.737 176.594 175.800 0.094 0.000 1.095 100 F CA -0.100 57.955 58.000 0.091 0.000 1.038 100 F CB 2.073 41.148 39.000 0.126 0.000 1.156 100 F HN 0.771 nan 8.300 nan 0.000 0.483 101 S N 1.395 117.257 115.700 0.270 0.000 2.566 101 S HA 0.936 5.407 4.470 0.002 0.000 0.298 101 S C -1.322 173.279 174.600 0.002 0.000 1.083 101 S CA -0.703 57.482 58.200 -0.026 0.000 0.978 101 S CB 1.873 64.965 63.200 -0.181 0.000 1.073 101 S HN 0.390 nan 8.310 nan 0.000 0.491 102 V N 2.329 122.182 119.914 -0.102 0.000 2.760 102 V HA 0.527 4.648 4.120 0.002 0.000 0.309 102 V C -2.701 173.337 176.094 -0.093 0.000 1.077 102 V CA -2.076 60.164 62.300 -0.101 0.000 0.910 102 V CB 1.995 33.745 31.823 -0.123 0.000 1.008 102 V HN 0.793 nan 8.190 nan 0.000 0.424 103 P HA 0.205 nan 4.420 nan 0.000 0.269 103 P C 0.896 178.253 177.300 0.095 0.000 1.209 103 P CA -0.036 63.113 63.100 0.083 0.000 0.776 103 P CB 0.780 32.622 31.700 0.237 0.000 0.876 104 I N 2.912 123.499 120.570 0.028 0.000 2.151 104 I HA -0.325 3.846 4.170 0.002 0.000 0.243 104 I C 1.705 177.823 176.117 0.002 0.000 1.080 104 I CA 2.027 63.327 61.300 -0.000 0.000 1.339 104 I CB -0.486 37.505 38.000 -0.015 0.000 1.039 104 I HN 0.384 nan 8.210 nan 0.000 0.409 105 E N -0.108 120.082 120.200 -0.016 0.000 2.085 105 E HA -0.246 4.105 4.350 0.002 0.000 0.194 105 E C 2.086 178.605 176.600 -0.136 0.000 0.994 105 E CA 1.912 58.246 56.400 -0.109 0.000 0.801 105 E CB -0.552 29.025 29.700 -0.205 0.000 0.743 105 E HN 0.524 nan 8.360 nan 0.000 0.453 106 F N 0.009 119.911 119.950 -0.080 0.000 2.161 106 F HA -0.209 4.319 4.527 0.001 0.000 0.300 106 F C 2.348 178.072 175.800 -0.128 0.000 1.089 106 F CA 0.941 58.883 58.000 -0.097 0.000 1.282 106 F CB -0.212 38.726 39.000 -0.103 0.000 1.010 106 F HN 0.066 nan 8.300 nan 0.000 0.485 107 M N -0.539 119.080 119.600 0.033 0.000 2.175 107 M HA -0.208 4.273 4.480 0.002 0.000 0.264 107 M C 2.174 178.435 176.300 -0.064 0.000 1.063 107 M CA 1.517 56.772 55.300 -0.076 0.000 1.119 107 M CB -0.709 31.825 32.600 -0.109 0.000 1.377 107 M HN 0.147 nan 8.290 nan 0.000 0.415 108 Q N 0.400 120.169 119.800 -0.053 0.000 2.050 108 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 108 Q C 1.970 177.936 176.000 -0.056 0.000 0.980 108 Q CA 1.766 57.537 55.803 -0.053 0.000 0.840 108 Q CB 0.023 28.727 28.738 -0.058 0.000 0.898 108 Q HN 0.393 nan 8.270 nan 0.000 0.424 109 K N -0.563 119.797 120.400 -0.067 0.000 2.007 109 K HA -0.013 4.308 4.320 0.002 0.000 0.206 109 K C 2.111 178.684 176.600 -0.045 0.000 1.047 109 K CA 1.047 57.297 56.287 -0.062 0.000 0.937 109 K CB -0.356 32.091 32.500 -0.088 0.000 0.718 109 K HN 0.199 nan 8.250 nan 0.000 0.438 110 A N 2.076 124.873 122.820 -0.038 0.000 1.948 110 A HA -0.175 4.146 4.320 0.002 0.000 0.220 110 A C 2.764 180.313 177.584 -0.057 0.000 1.177 110 A CA 2.299 54.309 52.037 -0.045 0.000 0.636 110 A CB -1.318 17.642 19.000 -0.065 0.000 0.815 110 A HN 0.253 nan 8.150 nan 0.000 0.449 111 L N -0.553 120.633 121.223 -0.062 0.000 2.005 111 L HA -0.002 4.339 4.340 0.002 0.000 0.207 111 L C 2.639 179.488 176.870 -0.035 0.000 1.072 111 L CA 2.317 57.127 54.840 -0.050 0.000 0.744 111 L CB -1.670 40.361 42.059 -0.046 0.000 0.895 111 L HN 0.518 nan 8.230 nan 0.000 0.433 112 I N -0.522 120.028 120.570 -0.034 0.000 2.091 112 I HA -0.410 3.761 4.170 0.002 0.000 0.240 112 I C 2.756 178.857 176.117 -0.026 0.000 1.046 112 I CA 2.526 63.809 61.300 -0.029 0.000 1.306 112 I CB -0.403 37.577 38.000 -0.032 0.000 1.018 112 I HN 0.592 nan 8.210 nan 0.000 0.404 113 E N 0.321 120.505 120.200 -0.028 0.000 2.008 113 E HA -0.100 4.251 4.350 0.002 0.000 0.191 113 E C 1.591 178.178 176.600 -0.021 0.000 0.986 113 E CA 0.858 57.243 56.400 -0.024 0.000 0.807 113 E CB -0.236 29.450 29.700 -0.023 0.000 0.766 113 E HN 0.428 nan 8.360 nan 0.000 0.450 114 R N 2.869 123.354 120.500 -0.025 0.000 2.441 114 R HA 0.085 4.426 4.340 0.002 0.000 0.300 114 R C -2.049 174.239 176.300 -0.021 0.000 1.284 114 R CA -0.986 55.100 56.100 -0.023 0.000 1.069 114 R CB -1.047 29.236 30.300 -0.030 0.000 1.087 114 R HN 0.150 nan 8.270 nan 0.000 0.519 115 P HA -0.075 nan 4.420 nan 0.000 0.217 115 P C 1.553 178.848 177.300 -0.008 0.000 1.154 115 P CA 1.456 64.549 63.100 -0.012 0.000 0.841 115 P CB 0.205 31.899 31.700 -0.010 0.000 0.790 116 E N 0.334 120.531 120.200 -0.005 0.000 2.197 116 E HA -0.228 4.123 4.350 0.002 0.000 0.205 116 E C 1.913 178.515 176.600 0.002 0.000 1.029 116 E CA 1.943 58.343 56.400 -0.001 0.000 0.828 116 E CB -1.681 28.020 29.700 0.000 0.000 0.737 116 E HN 0.144 nan 8.360 nan 0.000 0.464 117 L N -0.635 120.586 121.223 -0.002 0.000 2.567 117 L HA 0.454 4.795 4.340 0.002 0.000 0.225 117 L C 2.783 179.655 176.870 0.004 0.000 1.119 117 L CA 0.925 55.767 54.840 0.003 0.000 0.871 117 L CB -0.178 41.877 42.059 -0.007 0.000 1.036 117 L HN 0.401 nan 8.230 nan 0.000 0.459 118 A N -0.158 122.661 122.820 -0.002 0.000 2.024 118 A HA -0.251 4.070 4.320 0.002 0.000 0.220 118 A C 2.219 179.813 177.584 0.017 0.000 1.164 118 A CA 1.770 53.810 52.037 0.004 0.000 0.643 118 A CB -0.605 18.394 19.000 -0.001 0.000 0.806 118 A HN 0.489 nan 8.150 nan 0.000 0.451 119 N N 0.357 119.066 118.700 0.016 0.000 2.223 119 N HA -0.127 4.614 4.740 0.002 0.000 0.185 119 N C 1.603 177.131 175.510 0.031 0.000 1.016 119 N CA 1.785 54.847 53.050 0.021 0.000 0.863 119 N CB -0.174 38.323 38.487 0.016 0.000 0.983 119 N HN 0.282 nan 8.380 nan 0.000 0.429 120 V N 1.164 121.100 119.914 0.037 0.000 2.379 120 V HA -0.145 3.976 4.120 0.002 0.000 0.245 120 V C 2.586 178.724 176.094 0.073 0.000 1.044 120 V CA 1.016 63.349 62.300 0.054 0.000 1.036 120 V CB -0.384 31.478 31.823 0.065 0.000 0.664 120 V HN 0.250 nan 8.190 nan 0.000 0.453 121 M N -0.473 119.171 119.600 0.074 0.000 2.117 121 M HA -0.091 4.390 4.480 0.002 0.000 0.262 121 M C 2.251 178.593 176.300 0.070 0.000 1.065 121 M CA 1.746 57.100 55.300 0.089 0.000 1.114 121 M CB -0.976 31.666 32.600 0.068 0.000 1.361 121 M HN 0.298 nan 8.290 nan 0.000 0.408 122 L N -0.444 120.809 121.223 0.050 0.000 2.083 122 L HA -0.250 4.091 4.340 0.002 0.000 0.209 122 L C 2.510 179.405 176.870 0.043 0.000 1.083 122 L CA 1.321 56.186 54.840 0.042 0.000 0.752 122 L CB -0.483 41.595 42.059 0.031 0.000 0.899 122 L HN 0.423 nan 8.230 nan 0.000 0.433 123 Q N -0.690 119.136 119.800 0.043 0.000 2.083 123 Q HA -0.100 4.240 4.340 0.002 0.000 0.198 123 Q C 2.277 178.305 176.000 0.046 0.000 0.969 123 Q CA 1.240 57.067 55.803 0.039 0.000 0.838 123 Q CB -0.299 28.459 28.738 0.035 0.000 0.900 123 Q HN 0.572 nan 8.270 nan 0.000 0.436 124 G N 0.912 109.749 108.800 0.062 0.000 2.459 124 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 124 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 124 G C 1.273 176.217 174.900 0.072 0.000 1.183 124 G CA 0.743 45.886 45.100 0.072 0.000 0.776 124 G HN 0.137 nan 8.290 nan 0.000 0.552 125 L N 1.052 122.321 121.223 0.077 0.000 2.093 125 L HA 0.036 4.377 4.340 0.002 0.000 0.208 125 L C 3.139 180.044 176.870 0.059 0.000 1.085 125 L CA 1.576 56.461 54.840 0.075 0.000 0.755 125 L CB -0.722 41.382 42.059 0.075 0.000 0.904 125 L HN 0.152 nan 8.230 nan 0.000 0.435 126 S N -1.298 114.431 115.700 0.048 0.000 2.370 126 S HA -0.236 4.235 4.470 0.002 0.000 0.226 126 S C 2.257 176.878 174.600 0.034 0.000 1.033 126 S CA 1.574 59.796 58.200 0.038 0.000 1.011 126 S CB -0.385 62.834 63.200 0.031 0.000 0.852 126 S HN 0.468 nan 8.310 nan 0.000 0.457 127 S N 0.980 116.700 115.700 0.033 0.000 2.359 127 S HA -0.094 4.377 4.470 0.002 0.000 0.224 127 S C 2.074 176.690 174.600 0.026 0.000 1.035 127 S CA 0.907 59.121 58.200 0.023 0.000 1.018 127 S CB -0.188 63.023 63.200 0.019 0.000 0.876 127 S HN 0.364 nan 8.310 nan 0.000 0.448 128 R N 0.567 121.092 120.500 0.041 0.000 2.081 128 R HA 0.005 4.345 4.340 0.002 0.000 0.235 128 R C 2.295 178.624 176.300 0.047 0.000 1.131 128 R CA 1.322 57.450 56.100 0.048 0.000 0.960 128 R CB -0.899 29.445 30.300 0.074 0.000 0.856 128 R HN 0.508 nan 8.270 nan 0.000 0.436 129 I N 1.125 121.724 120.570 0.049 0.000 2.127 129 I HA -0.326 3.845 4.170 0.002 0.000 0.241 129 I C 2.393 178.532 176.117 0.035 0.000 1.075 129 I CA 1.491 62.819 61.300 0.047 0.000 1.334 129 I CB -0.383 37.643 38.000 0.044 0.000 1.040 129 I HN 0.111 nan 8.210 nan 0.000 0.405 130 L N -0.111 121.129 121.223 0.028 0.000 2.093 130 L HA -0.229 4.112 4.340 0.002 0.000 0.208 130 L C 2.665 179.546 176.870 0.018 0.000 1.085 130 L CA 1.341 56.194 54.840 0.020 0.000 0.755 130 L CB -0.668 41.400 42.059 0.015 0.000 0.904 130 L HN 0.321 nan 8.230 nan 0.000 0.435 131 Q N -0.465 119.345 119.800 0.016 0.000 2.084 131 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 131 Q C 2.200 178.214 176.000 0.023 0.000 0.978 131 Q CA 2.094 57.904 55.803 0.012 0.000 0.844 131 Q CB -0.296 28.443 28.738 0.002 0.000 0.898 131 Q HN 0.534 nan 8.270 nan 0.000 0.426 132 T N 0.979 115.551 114.554 0.029 0.000 2.777 132 T HA -0.144 4.207 4.350 0.002 0.000 0.266 132 T C 1.475 176.194 174.700 0.031 0.000 1.040 132 T CA 1.265 63.386 62.100 0.033 0.000 1.141 132 T CB -0.169 68.726 68.868 0.045 0.000 0.868 132 T HN 0.332 nan 8.240 nan 0.000 0.444 133 E N 0.429 120.646 120.200 0.028 0.000 2.153 133 E HA -0.080 4.271 4.350 0.002 0.000 0.194 133 E C 2.131 178.742 176.600 0.018 0.000 0.988 133 E CA 0.730 57.143 56.400 0.021 0.000 0.811 133 E CB -0.150 29.561 29.700 0.019 0.000 0.746 133 E HN 0.230 nan 8.360 nan 0.000 0.466 134 M N 0.012 119.626 119.600 0.023 0.000 2.080 134 M HA -0.149 4.332 4.480 0.002 0.000 0.260 134 M C 2.222 178.550 176.300 0.046 0.000 1.068 134 M CA 1.475 56.794 55.300 0.031 0.000 1.109 134 M CB -0.579 32.039 32.600 0.031 0.000 1.342 134 M HN 0.174 nan 8.290 nan 0.000 0.405 135 M N -0.029 119.600 119.600 0.049 0.000 2.159 135 M HA -0.106 4.375 4.480 0.002 0.000 0.263 135 M C 1.911 178.232 176.300 0.035 0.000 1.063 135 M CA 1.508 56.844 55.300 0.060 0.000 1.110 135 M CB -0.619 32.013 32.600 0.052 0.000 1.374 135 M HN 0.195 nan 8.290 nan 0.000 0.411 136 I N -0.595 119.986 120.570 0.019 0.000 2.163 136 I HA -0.340 3.831 4.170 0.002 0.000 0.243 136 I C 2.082 178.188 176.117 -0.020 0.000 1.085 136 I CA 1.575 62.876 61.300 0.002 0.000 1.347 136 I CB -0.713 37.288 38.000 0.002 0.000 1.044 136 I HN 0.366 nan 8.210 nan 0.000 0.408 137 E N 0.274 120.459 120.200 -0.024 0.000 2.118 137 E HA -0.198 4.153 4.350 0.002 0.000 0.195 137 E C 2.128 178.668 176.600 -0.100 0.000 0.992 137 E CA 1.873 58.224 56.400 -0.082 0.000 0.804 137 E CB -0.131 29.542 29.700 -0.045 0.000 0.741 137 E HN 0.499 nan 8.360 nan 0.000 0.458 138 T N 1.302 115.885 114.554 0.048 0.000 2.701 138 T HA -0.128 4.223 4.350 0.002 0.000 0.263 138 T C 1.681 176.464 174.700 0.139 0.000 1.040 138 T CA 0.739 62.949 62.100 0.184 0.000 1.147 138 T CB -0.195 68.779 68.868 0.176 0.000 0.865 138 T HN -0.002 nan 8.240 nan 0.000 0.426 139 L N 0.948 122.197 121.223 0.044 0.000 2.450 139 L HA 0.095 4.436 4.340 0.002 0.000 0.224 139 L C 2.379 179.250 176.870 0.001 0.000 1.149 139 L CA 0.810 55.658 54.840 0.012 0.000 0.816 139 L CB -0.876 41.176 42.059 -0.012 0.000 0.932 139 L HN 0.253 nan 8.230 nan 0.000 0.449 140 A N -2.986 119.808 122.820 -0.044 0.000 2.095 140 A HA 0.009 4.330 4.320 0.002 0.000 0.212 140 A C 0.829 178.371 177.584 -0.069 0.000 1.162 140 A CA -0.132 51.859 52.037 -0.076 0.000 0.753 140 A CB -0.459 18.469 19.000 -0.121 0.000 0.840 140 A HN 0.336 nan 8.150 nan 0.000 0.468 141 H N 0.839 119.909 119.070 0.001 0.000 3.094 141 H HA 0.027 4.584 4.556 0.002 0.000 0.320 141 H C 0.925 176.251 175.328 -0.004 0.000 1.000 141 H CA 0.527 56.575 56.048 0.001 0.000 1.413 141 H CB 0.553 30.317 29.762 0.004 0.000 1.405 141 H HN 0.400 nan 8.280 nan 0.000 0.586 142 R N 1.660 122.228 120.500 0.114 0.000 2.092 142 R HA -0.066 4.275 4.340 0.002 0.000 0.231 142 R C 0.353 176.684 176.300 0.051 0.000 1.119 142 R CA 0.883 57.019 56.100 0.059 0.000 0.970 142 R CB 0.036 30.359 30.300 0.039 0.000 0.864 142 R HN 0.658 nan 8.270 nan 0.000 0.440 143 D N 0.397 120.832 120.400 0.059 0.000 2.232 143 D HA 0.014 4.655 4.640 0.002 0.000 0.242 143 D C 0.719 177.025 176.300 0.010 0.000 1.093 143 D CA -0.301 53.713 54.000 0.023 0.000 0.845 143 D CB 1.635 42.441 40.800 0.010 0.000 1.124 143 D HN -0.219 nan 8.370 nan 0.000 0.467 144 M N 3.061 122.661 119.600 -0.001 0.000 2.202 144 M HA -0.001 4.480 4.480 0.002 0.000 0.262 144 M C 1.973 178.256 176.300 -0.028 0.000 1.063 144 M CA 1.865 57.158 55.300 -0.011 0.000 1.097 144 M CB -0.651 31.938 32.600 -0.018 0.000 1.382 144 M HN 0.676 nan 8.290 nan 0.000 0.413 145 G N -1.596 107.183 108.800 -0.035 0.000 2.440 145 G HA2 -0.206 3.755 3.960 0.002 0.000 0.218 145 G HA3 -0.206 3.755 3.960 0.002 0.000 0.218 145 G C 1.545 176.399 174.900 -0.077 0.000 1.154 145 G CA 1.147 46.220 45.100 -0.046 0.000 0.767 145 G HN 0.530 nan 8.290 nan 0.000 0.552 146 S N 0.281 115.907 115.700 -0.123 0.000 2.356 146 S HA -0.090 4.380 4.470 0.002 0.000 0.223 146 S C 2.343 176.784 174.600 -0.266 0.000 1.032 146 S CA 1.226 59.259 58.200 -0.279 0.000 1.005 146 S CB -0.235 62.680 63.200 -0.475 0.000 0.867 146 S HN 0.360 nan 8.310 nan 0.000 0.449 147 R N 0.523 120.954 120.500 -0.115 0.000 2.112 147 R HA -0.131 4.210 4.340 0.002 0.000 0.242 147 R C 2.251 178.576 176.300 0.042 0.000 1.137 147 R CA 1.419 57.531 56.100 0.020 0.000 0.944 147 R CB -0.686 29.635 30.300 0.034 0.000 0.857 147 R HN 0.243 nan 8.270 nan 0.000 0.435 148 L N 0.183 121.414 121.223 0.014 0.000 1.970 148 L HA -0.169 4.172 4.340 0.002 0.000 0.212 148 L C 2.114 179.023 176.870 0.065 0.000 1.071 148 L CA 1.679 56.553 54.840 0.058 0.000 0.751 148 L CB -0.811 41.251 42.059 0.004 0.000 0.889 148 L HN 0.023 nan 8.230 nan 0.000 0.432 149 V N -1.011 118.899 119.914 -0.007 0.000 2.287 149 V HA -0.322 3.799 4.120 0.002 0.000 0.248 149 V C 2.834 178.924 176.094 -0.007 0.000 1.053 149 V CA 1.922 64.208 62.300 -0.024 0.000 1.027 149 V CB -0.813 30.976 31.823 -0.057 0.000 0.646 149 V HN 0.667 nan 8.190 nan 0.000 0.447 150 S N -0.653 115.044 115.700 -0.005 0.000 2.359 150 S HA -0.255 4.216 4.470 0.002 0.000 0.224 150 S C 1.951 176.617 174.600 0.111 0.000 1.035 150 S CA 2.176 60.407 58.200 0.052 0.000 1.018 150 S CB -0.482 62.780 63.200 0.102 0.000 0.876 150 S HN 0.555 nan 8.310 nan 0.000 0.448 151 F N 2.059 122.003 119.950 -0.011 0.000 2.102 151 F HA 0.047 4.575 4.527 0.001 0.000 0.298 151 F C 1.930 177.723 175.800 -0.012 0.000 1.105 151 F CA 1.457 59.452 58.000 -0.010 0.000 1.239 151 F CB -0.707 38.280 39.000 -0.022 0.000 0.991 151 F HN 0.202 nan 8.300 nan 0.000 0.474 152 L N -0.223 120.942 121.223 -0.096 0.000 2.043 152 L HA -0.290 4.051 4.340 0.002 0.000 0.212 152 L C 2.575 179.342 176.870 -0.170 0.000 1.075 152 L CA 1.398 56.125 54.840 -0.189 0.000 0.752 152 L CB -0.844 41.167 42.059 -0.081 0.000 0.891 152 L HN 0.246 nan 8.230 nan 0.000 0.432 153 L N -0.612 120.553 121.223 -0.098 0.000 2.046 153 L HA -0.246 4.095 4.340 0.002 0.000 0.208 153 L C 2.489 179.307 176.870 -0.088 0.000 1.077 153 L CA 1.324 56.121 54.840 -0.072 0.000 0.747 153 L CB -0.368 41.670 42.059 -0.034 0.000 0.896 153 L HN 0.236 nan 8.230 nan 0.000 0.432 154 I N -0.214 120.295 120.570 -0.103 0.000 2.163 154 I HA -0.335 3.836 4.170 0.002 0.000 0.243 154 I C 2.384 178.419 176.117 -0.137 0.000 1.085 154 I CA 1.414 62.652 61.300 -0.103 0.000 1.347 154 I CB -0.247 37.713 38.000 -0.066 0.000 1.044 154 I HN 0.234 nan 8.210 nan 0.000 0.408 155 L N -0.354 120.735 121.223 -0.224 0.000 2.191 155 L HA -0.238 4.103 4.340 0.002 0.000 0.212 155 L C 2.638 179.504 176.870 -0.007 0.000 1.103 155 L CA 0.881 55.670 54.840 -0.084 0.000 0.769 155 L CB -0.690 41.193 42.059 -0.294 0.000 0.908 155 L HN 0.428 nan 8.230 nan 0.000 0.438 156 C N 0.283 119.539 119.300 -0.073 0.000 2.446 156 C HA -0.131 4.330 4.460 0.002 0.000 0.277 156 C C 2.852 177.805 174.990 -0.062 0.000 1.275 156 C CA 1.111 60.097 59.018 -0.052 0.000 1.727 156 C CB -0.851 26.855 27.740 -0.058 0.000 2.010 156 C HN 0.602 nan 8.230 nan 0.000 0.486 157 R N 0.440 120.888 120.500 -0.087 0.000 2.246 157 R HA 0.088 4.428 4.340 0.002 0.000 0.199 157 R C 1.050 177.240 176.300 -0.183 0.000 0.984 157 R CA 1.412 57.449 56.100 -0.105 0.000 1.015 157 R CB -0.401 29.848 30.300 -0.085 0.000 0.930 157 R HN 0.307 nan 8.270 nan 0.000 0.475 158 D N 0.207 120.444 120.400 -0.273 0.000 2.201 158 D HA 0.033 4.674 4.640 0.002 0.000 0.209 158 D C 0.397 176.181 176.300 -0.860 0.000 0.961 158 D CA 1.051 54.679 54.000 -0.620 0.000 0.861 158 D CB 0.184 40.493 40.800 -0.818 0.000 0.997 158 D HN 0.305 nan 8.370 nan 0.000 0.486 159 F N -0.149 119.743 119.950 -0.096 0.000 2.775 159 F HA 0.381 4.909 4.527 0.002 0.000 0.313 159 F C 1.154 176.916 175.800 -0.064 0.000 1.121 159 F CA -0.719 57.235 58.000 -0.077 0.000 1.206 159 F CB 0.617 39.566 39.000 -0.086 0.000 1.052 159 F HN -0.239 nan 8.300 nan 0.000 0.524 160 G N 1.949 110.769 108.800 0.034 0.000 2.403 160 G HA2 0.480 4.441 3.960 0.002 0.000 0.259 160 G HA3 0.480 4.441 3.960 0.002 0.000 0.259 160 G C -0.529 174.378 174.900 0.012 0.000 1.244 160 G CA -0.060 45.050 45.100 0.016 0.000 0.849 160 G HN 0.032 nan 8.290 nan 0.000 0.532 161 I N 3.399 123.980 120.570 0.018 0.000 2.447 161 I HA 0.292 4.463 4.170 0.002 0.000 0.287 161 I C -2.230 173.896 176.117 0.014 0.000 1.023 161 I CA -2.732 58.577 61.300 0.016 0.000 1.083 161 I CB 2.147 40.161 38.000 0.024 0.000 1.245 161 I HN 0.243 nan 8.210 nan 0.000 0.434 162 P HA 0.110 nan 4.420 nan 0.000 0.264 162 P C -0.537 176.777 177.300 0.024 0.000 1.193 162 P CA 0.416 63.526 63.100 0.017 0.000 0.763 162 P CB 0.581 32.290 31.700 0.014 0.000 0.810 163 S N 4.426 120.145 115.700 0.032 0.000 2.648 163 S HA 0.429 4.900 4.470 0.002 0.000 0.305 163 S C -1.585 173.042 174.600 0.045 0.000 1.094 163 S CA -1.176 57.048 58.200 0.040 0.000 0.983 163 S CB 1.185 64.415 63.200 0.050 0.000 1.101 163 S HN 0.287 nan 8.310 nan 0.000 0.514 164 P HA -0.056 nan 4.420 nan 0.000 0.219 164 P C 0.180 177.514 177.300 0.056 0.000 1.146 164 P CA 1.081 64.204 63.100 0.037 0.000 0.808 164 P CB 0.098 31.814 31.700 0.026 0.000 0.779 165 D N -1.318 119.136 120.400 0.089 0.000 2.340 165 D HA 0.261 4.902 4.640 0.002 0.000 0.217 165 D C 1.319 177.779 176.300 0.266 0.000 1.081 165 D CA 0.644 54.739 54.000 0.158 0.000 0.842 165 D CB 0.720 41.639 40.800 0.198 0.000 0.934 165 D HN 0.179 nan 8.370 nan 0.000 0.511 166 G N 0.484 109.382 108.800 0.163 0.000 2.260 166 G HA2 -0.008 3.953 3.960 0.002 0.000 0.250 166 G HA3 -0.008 3.953 3.960 0.002 0.000 0.250 166 G C -1.360 173.578 174.900 0.064 0.000 1.340 166 G CA -0.946 44.244 45.100 0.149 0.000 1.056 166 G HN 0.083 nan 8.290 nan 0.000 0.471 167 I N 1.048 121.633 120.570 0.025 0.000 2.412 167 I HA 0.546 4.717 4.170 0.002 0.000 0.296 167 I C -0.210 175.888 176.117 -0.031 0.000 0.987 167 I CA -0.569 60.730 61.300 -0.002 0.000 1.180 167 I CB 2.136 40.130 38.000 -0.010 0.000 1.340 167 I HN 0.371 nan 8.210 nan 0.000 0.455 168 T N 6.770 121.316 114.554 -0.015 0.000 2.833 168 T HA 0.480 4.831 4.350 0.002 0.000 0.297 168 T C -0.005 174.693 174.700 -0.004 0.000 1.015 168 T CA -0.398 61.692 62.100 -0.017 0.000 0.963 168 T CB 0.637 69.507 68.868 0.004 0.000 0.955 168 T HN 0.249 nan 8.240 nan 0.000 0.449 169 I N 3.076 123.635 120.570 -0.018 0.000 2.662 169 I HA 0.007 4.178 4.170 0.002 0.000 0.285 169 I C 0.847 176.972 176.117 0.013 0.000 1.161 169 I CA 0.163 61.465 61.300 0.004 0.000 1.415 169 I CB 0.310 38.285 38.000 -0.042 0.000 1.385 169 I HN 0.527 nan 8.210 nan 0.000 0.552 170 D N 8.334 128.767 120.400 0.056 0.000 3.057 170 D HA 0.362 5.002 4.640 0.002 0.000 0.246 170 D C -0.703 175.602 176.300 0.008 0.000 1.238 170 D CA 0.139 54.165 54.000 0.043 0.000 0.949 170 D CB -0.166 40.678 40.800 0.074 0.000 1.086 170 D HN 0.300 nan 8.370 nan 0.000 0.487 171 L N 0.470 121.675 121.223 -0.029 0.000 2.434 171 L HA 0.403 4.744 4.340 0.002 0.000 0.260 171 L C 0.103 176.964 176.870 -0.015 0.000 0.983 171 L CA -1.126 53.694 54.840 -0.033 0.000 0.820 171 L CB 2.337 44.345 42.059 -0.085 0.000 1.361 171 L HN -0.297 nan 8.230 nan 0.000 0.410 172 K N 2.944 123.315 120.400 -0.048 0.000 2.220 172 K HA 0.397 4.718 4.320 0.002 0.000 0.283 172 K C -0.932 175.655 176.600 -0.022 0.000 1.098 172 K CA 0.162 56.399 56.287 -0.084 0.000 0.928 172 K CB 0.216 32.616 32.500 -0.167 0.000 1.214 172 K HN 0.357 nan 8.250 nan 0.000 0.442 173 L N 3.595 124.849 121.223 0.051 0.000 2.277 173 L HA 0.187 4.528 4.340 0.002 0.000 0.284 173 L C 0.253 177.191 176.870 0.113 0.000 1.028 173 L CA -0.582 54.345 54.840 0.146 0.000 0.835 173 L CB 1.179 43.317 42.059 0.132 0.000 1.215 173 L HN 0.644 nan 8.230 nan 0.000 0.425 174 S N 0.572 116.327 115.700 0.091 0.000 2.579 174 S HA 0.086 4.557 4.470 0.002 0.000 0.275 174 S C 1.073 175.775 174.600 0.170 0.000 1.345 174 S CA -0.296 57.937 58.200 0.055 0.000 1.031 174 S CB 0.647 63.853 63.200 0.010 0.000 0.892 174 S HN 0.631 nan 8.310 nan 0.000 0.529 175 H N 0.409 119.491 119.070 0.021 0.000 2.421 175 H HA -0.110 4.447 4.556 0.002 0.000 0.298 175 H C 2.190 177.526 175.328 0.013 0.000 1.087 175 H CA 1.297 57.357 56.048 0.020 0.000 1.330 175 H CB 0.040 29.807 29.762 0.009 0.000 1.388 175 H HN 0.672 nan 8.280 nan 0.000 0.526 176 Q N 1.506 121.385 119.800 0.132 0.000 2.084 176 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 176 Q C 2.428 178.464 176.000 0.059 0.000 0.978 176 Q CA 1.709 57.554 55.803 0.070 0.000 0.844 176 Q CB -0.427 28.336 28.738 0.043 0.000 0.898 176 Q HN 0.434 nan 8.270 nan 0.000 0.426 177 A N 0.400 123.275 122.820 0.091 0.000 1.865 177 A HA -0.191 4.130 4.320 0.002 0.000 0.217 177 A C 2.208 179.814 177.584 0.038 0.000 1.191 177 A CA 1.785 53.886 52.037 0.107 0.000 0.623 177 A CB -0.939 18.202 19.000 0.235 0.000 0.826 177 A HN 0.492 nan 8.150 nan 0.000 0.444 178 I N -0.209 120.406 120.570 0.074 0.000 2.208 178 I HA -0.317 3.854 4.170 0.002 0.000 0.245 178 I C 2.974 179.012 176.117 -0.133 0.000 1.097 178 I CA 1.073 62.379 61.300 0.010 0.000 1.363 178 I CB -0.434 37.624 38.000 0.097 0.000 1.051 178 I HN 0.379 nan 8.210 nan 0.000 0.413 179 A N 0.663 123.449 122.820 -0.056 0.000 1.883 179 A HA -0.246 4.075 4.320 0.002 0.000 0.217 179 A C 2.165 179.686 177.584 -0.104 0.000 1.186 179 A CA 1.883 53.878 52.037 -0.070 0.000 0.624 179 A CB -0.638 18.351 19.000 -0.019 0.000 0.822 179 A HN 0.489 nan 8.150 nan 0.000 0.444 180 E N -0.673 119.476 120.200 -0.086 0.000 2.418 180 E HA 0.095 4.446 4.350 0.002 0.000 0.197 180 E C 1.878 178.385 176.600 -0.155 0.000 1.026 180 E CA 0.519 56.868 56.400 -0.084 0.000 0.862 180 E CB -0.111 29.568 29.700 -0.036 0.000 0.799 180 E HN 0.647 nan 8.360 nan 0.000 0.518 181 A N 1.148 123.799 122.820 -0.283 0.000 2.014 181 A HA 0.061 4.382 4.320 0.002 0.000 0.210 181 A C 2.039 179.323 177.584 -0.500 0.000 1.188 181 A CA 0.107 51.874 52.037 -0.449 0.000 0.731 181 A CB -0.169 18.383 19.000 -0.746 0.000 0.858 181 A HN 0.316 nan 8.150 nan 0.000 0.464 182 I N -4.414 115.871 120.570 -0.475 0.000 3.956 182 I HA 0.475 4.646 4.170 0.002 0.000 0.333 182 I C 1.009 177.027 176.117 -0.164 0.000 1.302 182 I CA 0.475 61.581 61.300 -0.324 0.000 1.122 182 I CB 0.056 37.873 38.000 -0.305 0.000 1.013 182 I HN 0.317 nan 8.210 nan 0.000 0.405 183 G N 1.869 110.583 108.800 -0.143 0.000 2.256 183 G HA2 -0.254 3.707 3.960 0.002 0.000 0.272 183 G HA3 -0.254 3.707 3.960 0.002 0.000 0.272 183 G C -0.029 174.829 174.900 -0.070 0.000 1.076 183 G CA 0.477 45.526 45.100 -0.086 0.000 0.882 183 G HN 0.662 nan 8.290 nan 0.000 0.497 184 S N -1.602 114.053 115.700 -0.075 0.000 2.971 184 S HA 0.928 5.399 4.470 0.002 0.000 0.320 184 S C 0.357 174.930 174.600 -0.044 0.000 1.111 184 S CA 0.896 59.063 58.200 -0.055 0.000 0.870 184 S CB 1.669 64.835 63.200 -0.057 0.000 1.331 184 S HN 1.600 nan 8.310 nan 0.000 0.635 185 T N -0.870 113.665 114.554 -0.031 0.000 2.924 185 T HA 0.513 4.864 4.350 0.002 0.000 0.291 185 T C 0.858 175.556 174.700 -0.003 0.000 1.045 185 T CA -0.760 61.330 62.100 -0.017 0.000 1.015 185 T CB 1.542 70.402 68.868 -0.014 0.000 1.103 185 T HN 0.489 nan 8.240 nan 0.000 0.496 186 R N 0.488 120.998 120.500 0.016 0.000 2.091 186 R HA -0.069 4.272 4.340 0.002 0.000 0.238 186 R C 2.064 178.395 176.300 0.052 0.000 1.136 186 R CA 1.486 57.616 56.100 0.050 0.000 0.959 186 R CB -0.994 29.338 30.300 0.054 0.000 0.856 186 R HN 0.628 nan 8.270 nan 0.000 0.437 187 V N 0.403 120.336 119.914 0.031 0.000 2.287 187 V HA -0.272 3.849 4.120 0.002 0.000 0.248 187 V C 2.264 178.364 176.094 0.010 0.000 1.053 187 V CA 2.370 64.685 62.300 0.026 0.000 1.027 187 V CB -0.486 31.345 31.823 0.015 0.000 0.646 187 V HN 0.468 nan 8.190 nan 0.000 0.447 188 T N -0.278 114.273 114.554 -0.005 0.000 2.674 188 T HA -0.209 4.142 4.350 0.002 0.000 0.265 188 T C 1.903 176.578 174.700 -0.040 0.000 1.039 188 T CA 1.942 64.030 62.100 -0.020 0.000 1.150 188 T CB -0.414 68.440 68.868 -0.024 0.000 0.864 188 T HN 0.452 nan 8.240 nan 0.000 0.427 189 V N 1.287 121.168 119.914 -0.055 0.000 2.343 189 V HA -0.193 3.928 4.120 0.002 0.000 0.247 189 V C 2.279 178.248 176.094 -0.207 0.000 1.051 189 V CA 2.509 64.738 62.300 -0.118 0.000 1.036 189 V CB -1.418 30.334 31.823 -0.118 0.000 0.654 189 V HN 0.497 nan 8.190 nan 0.000 0.451 190 T N 0.281 114.757 114.554 -0.131 0.000 2.685 190 T HA -0.215 4.136 4.350 0.002 0.000 0.268 190 T C 2.123 176.793 174.700 -0.049 0.000 1.034 190 T CA 2.111 64.176 62.100 -0.059 0.000 1.149 190 T CB -0.405 68.568 68.868 0.175 0.000 0.860 190 T HN 0.411 nan 8.240 nan 0.000 0.449 191 R N 0.469 120.950 120.500 -0.032 0.000 2.073 191 R HA 0.124 4.464 4.340 0.002 0.000 0.229 191 R C 2.483 178.762 176.300 -0.034 0.000 1.120 191 R CA 0.893 56.981 56.100 -0.019 0.000 0.967 191 R CB -0.762 29.531 30.300 -0.011 0.000 0.862 191 R HN 0.412 nan 8.270 nan 0.000 0.436 192 L N 0.629 121.820 121.223 -0.053 0.000 1.976 192 L HA -0.221 4.120 4.340 0.002 0.000 0.209 192 L C 2.605 179.437 176.870 -0.063 0.000 1.071 192 L CA 1.284 56.092 54.840 -0.053 0.000 0.746 192 L CB -0.698 41.327 42.059 -0.058 0.000 0.890 192 L HN 0.158 nan 8.230 nan 0.000 0.432 193 L N -0.230 120.926 121.223 -0.111 0.000 1.951 193 L HA -0.259 4.082 4.340 0.002 0.000 0.222 193 L C 2.674 179.514 176.870 -0.051 0.000 1.078 193 L CA 1.862 56.635 54.840 -0.112 0.000 0.778 193 L CB -1.495 40.424 42.059 -0.234 0.000 0.893 193 L HN 0.419 nan 8.230 nan 0.000 0.436 194 G N -0.659 108.120 108.800 -0.034 0.000 2.550 194 G HA2 -0.314 3.647 3.960 0.002 0.000 0.222 194 G HA3 -0.314 3.647 3.960 0.002 0.000 0.222 194 G C 1.027 175.931 174.900 0.008 0.000 1.113 194 G CA 1.387 46.491 45.100 0.008 0.000 0.748 194 G HN 0.392 nan 8.290 nan 0.000 0.585 195 D N -0.275 120.123 120.400 -0.004 0.000 2.323 195 D HA 0.079 4.720 4.640 0.002 0.000 0.209 195 D C 2.469 178.772 176.300 0.005 0.000 0.973 195 D CA 0.150 54.151 54.000 0.002 0.000 0.874 195 D CB 0.076 40.874 40.800 -0.005 0.000 0.930 195 D HN 0.342 nan 8.370 nan 0.000 0.521 196 L N 0.020 121.242 121.223 -0.002 0.000 2.307 196 L HA 0.074 4.415 4.340 0.002 0.000 0.211 196 L C 2.382 179.269 176.870 0.028 0.000 1.099 196 L CA 0.299 55.142 54.840 0.005 0.000 0.816 196 L CB 0.045 42.093 42.059 -0.018 0.000 0.952 196 L HN -0.108 nan 8.230 nan 0.000 0.455 197 R N 0.541 121.057 120.500 0.027 0.000 2.066 197 R HA -0.130 4.211 4.340 0.002 0.000 0.232 197 R C 1.982 178.324 176.300 0.070 0.000 1.131 197 R CA 1.308 57.440 56.100 0.053 0.000 0.955 197 R CB -0.368 29.959 30.300 0.046 0.000 0.851 197 R HN 0.479 nan 8.270 nan 0.000 0.432 198 E N 0.495 120.724 120.200 0.048 0.000 2.106 198 E HA -0.063 4.288 4.350 0.002 0.000 0.192 198 E C 1.736 178.363 176.600 0.045 0.000 0.984 198 E CA 0.896 57.322 56.400 0.042 0.000 0.806 198 E CB -0.028 29.689 29.700 0.028 0.000 0.750 198 E HN 0.156 nan 8.360 nan 0.000 0.458 199 S N 0.595 116.322 115.700 0.046 0.000 2.595 199 S HA -0.055 4.416 4.470 0.002 0.000 0.235 199 S C 0.382 175.027 174.600 0.075 0.000 0.974 199 S CA 0.382 58.611 58.200 0.047 0.000 0.942 199 S CB -0.065 63.158 63.200 0.038 0.000 0.766 199 S HN 0.162 nan 8.310 nan 0.000 0.536 200 K N -0.295 120.172 120.400 0.112 0.000 3.016 200 K HA -0.168 4.153 4.320 0.002 0.000 0.262 200 K C 0.427 177.221 176.600 0.323 0.000 1.043 200 K CA 0.403 56.802 56.287 0.185 0.000 0.761 200 K CB -2.165 30.367 32.500 0.053 0.000 1.230 200 K HN 0.381 nan 8.250 nan 0.000 0.485 201 L N -0.815 120.560 121.223 0.254 0.000 2.298 201 L HA 0.270 4.611 4.340 0.002 0.000 0.209 201 L C 1.263 178.187 176.870 0.092 0.000 1.084 201 L CA 0.532 55.509 54.840 0.228 0.000 0.816 201 L CB -0.016 42.096 42.059 0.088 0.000 0.967 201 L HN 0.386 nan 8.230 nan 0.000 0.460 202 I N -3.861 116.673 120.570 -0.061 0.000 3.264 202 I HA 0.878 5.049 4.170 0.002 0.000 0.315 202 I C -1.077 174.843 176.117 -0.327 0.000 1.154 202 I CA -0.945 60.096 61.300 -0.431 0.000 0.962 202 I CB 2.221 40.083 38.000 -0.231 0.000 1.265 202 I HN -0.238 nan 8.210 nan 0.000 0.463 203 A N 2.495 125.082 122.820 -0.389 0.000 2.549 203 A HA 0.874 5.195 4.320 0.002 0.000 0.297 203 A C -1.293 176.259 177.584 -0.053 0.000 1.061 203 A CA -0.557 51.425 52.037 -0.092 0.000 0.690 203 A CB 1.603 20.633 19.000 0.051 0.000 1.287 203 A HN 0.688 nan 8.150 nan 0.000 0.402 204 I N 1.472 122.063 120.570 0.033 0.000 2.533 204 I HA 0.466 4.637 4.170 0.002 0.000 0.290 204 I C -0.997 175.202 176.117 0.137 0.000 1.056 204 I CA -0.413 60.925 61.300 0.062 0.000 1.057 204 I CB 2.385 40.428 38.000 0.072 0.000 1.240 204 I HN 0.891 nan 8.210 nan 0.000 0.423 205 H N 6.745 125.817 119.070 0.003 0.000 2.954 205 H HA 0.281 4.838 4.556 0.001 0.000 0.361 205 H C -0.281 175.044 175.328 -0.004 0.000 1.122 205 H CA -1.182 54.868 56.048 0.004 0.000 1.217 205 H CB 1.366 31.133 29.762 0.008 0.000 1.776 205 H HN 0.538 nan 8.280 nan 0.000 0.533 206 K N 4.097 124.186 120.400 -0.518 0.000 3.088 206 K HA -0.295 4.026 4.320 0.002 0.000 0.273 206 K C -0.397 176.084 176.600 -0.199 0.000 1.111 206 K CA 1.641 57.666 56.287 -0.437 0.000 0.803 206 K CB -1.528 30.629 32.500 -0.571 0.000 1.226 206 K HN 0.881 nan 8.250 nan 0.000 0.485 207 K N -1.773 118.555 120.400 -0.120 0.000 3.553 207 K HA -0.148 4.173 4.320 0.002 0.000 0.303 207 K C -0.427 176.153 176.600 -0.034 0.000 1.327 207 K CA 1.674 57.919 56.287 -0.069 0.000 0.983 207 K CB -0.963 31.484 32.500 -0.088 0.000 1.275 207 K HN 0.697 nan 8.250 nan 0.000 0.453 208 R N 0.421 120.899 120.500 -0.037 0.000 2.445 208 R HA 0.536 4.877 4.340 0.002 0.000 0.308 208 R C 0.279 176.580 176.300 0.001 0.000 0.961 208 R CA -0.675 55.416 56.100 -0.015 0.000 0.862 208 R CB 1.229 31.519 30.300 -0.017 0.000 1.144 208 R HN 0.005 nan 8.270 nan 0.000 0.447 209 I N 1.653 122.214 120.570 -0.014 0.000 2.428 209 I HA 0.248 4.419 4.170 0.002 0.000 0.296 209 I C 0.008 176.076 176.117 -0.081 0.000 0.985 209 I CA -0.289 60.985 61.300 -0.043 0.000 1.260 209 I CB 2.068 40.039 38.000 -0.049 0.000 1.389 209 I HN 0.464 nan 8.210 nan 0.000 0.484 210 T N 5.456 119.920 114.554 -0.149 0.000 2.809 210 T HA 0.313 4.664 4.350 0.002 0.000 0.284 210 T C -0.593 173.853 174.700 -0.423 0.000 0.992 210 T CA -0.447 61.520 62.100 -0.221 0.000 0.957 210 T CB 1.761 70.514 68.868 -0.191 0.000 0.942 210 T HN 0.374 nan 8.240 nan 0.000 0.439 211 V N 4.918 124.641 119.914 -0.319 0.000 2.370 211 V HA 0.649 4.770 4.120 0.002 0.000 0.279 211 V C -1.012 174.925 176.094 -0.262 0.000 1.029 211 V CA -0.816 61.281 62.300 -0.338 0.000 0.870 211 V CB -0.267 31.458 31.823 -0.163 0.000 0.984 211 V HN 0.674 nan 8.190 nan 0.000 0.451 212 F N 5.060 125.009 119.950 -0.003 0.000 2.443 212 F HA 0.395 4.923 4.527 0.001 0.000 0.353 212 F C 1.209 177.005 175.800 -0.006 0.000 1.101 212 F CA -0.235 57.762 58.000 -0.004 0.000 1.226 212 F CB -0.183 38.815 39.000 -0.003 0.000 1.140 212 F HN 0.777 nan 8.300 nan 0.000 0.557 213 N N 2.542 121.349 118.700 0.179 0.000 2.666 213 N HA -0.170 4.571 4.740 0.002 0.000 0.274 213 N C -1.891 173.654 175.510 0.060 0.000 1.043 213 N CA 0.039 53.147 53.050 0.096 0.000 0.782 213 N CB -0.297 38.242 38.487 0.088 0.000 0.912 213 N HN 0.249 nan 8.380 nan 0.000 0.556 214 P HA -0.194 nan 4.420 nan 0.000 0.215 214 P C 1.619 178.925 177.300 0.010 0.000 1.157 214 P CA 1.804 64.909 63.100 0.008 0.000 0.868 214 P CB -0.127 31.567 31.700 -0.009 0.000 0.788 215 V N 0.603 120.524 119.914 0.012 0.000 2.265 215 V HA -0.378 3.743 4.120 0.002 0.000 0.259 215 V C 2.555 178.658 176.094 0.015 0.000 1.084 215 V CA 2.753 65.061 62.300 0.012 0.000 1.076 215 V CB -2.507 29.325 31.823 0.014 0.000 0.680 215 V HN 0.172 nan 8.190 nan 0.000 0.452 216 A N -0.086 122.748 122.820 0.023 0.000 1.873 216 A HA -0.068 4.253 4.320 0.002 0.000 0.215 216 A C 2.154 179.750 177.584 0.020 0.000 1.186 216 A CA 1.947 53.998 52.037 0.024 0.000 0.616 216 A CB -0.610 18.412 19.000 0.037 0.000 0.823 216 A HN 0.463 nan 8.150 nan 0.000 0.442 217 L N 0.377 121.612 121.223 0.021 0.000 2.079 217 L HA -0.151 4.190 4.340 0.002 0.000 0.210 217 L C 2.690 179.558 176.870 -0.002 0.000 1.081 217 L CA 2.169 57.014 54.840 0.009 0.000 0.752 217 L CB -0.463 41.595 42.059 -0.001 0.000 0.896 217 L HN 0.361 nan 8.230 nan 0.000 0.433 218 S N -1.207 114.492 115.700 -0.000 0.000 2.370 218 S HA -0.304 4.167 4.470 0.002 0.000 0.226 218 S C 1.887 176.488 174.600 0.002 0.000 1.033 218 S CA 1.481 59.681 58.200 -0.000 0.000 1.011 218 S CB -0.355 62.847 63.200 0.004 0.000 0.852 218 S HN 0.540 nan 8.310 nan 0.000 0.457 219 Q N 0.477 120.280 119.800 0.006 0.000 2.436 219 Q HA 0.063 4.404 4.340 0.002 0.000 0.209 219 Q C 0.983 176.985 176.000 0.004 0.000 0.965 219 Q CA 0.834 56.641 55.803 0.006 0.000 0.910 219 Q CB -0.009 28.734 28.738 0.008 0.000 0.980 219 Q HN 0.682 nan 8.270 nan 0.000 0.491 220 Q N 0.000 119.801 119.800 0.001 0.000 2.315 220 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 220 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 220 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 220 Q HN 0.000 nan 8.270 nan 0.000 0.481