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 1ww1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIIGFSKAL FSTWIYYSPE RILFDAGEGV STTLGSKVYA FKYVFLTHGH DATA SEQUENCE VDHIAGLWGV VNIRNNGMGD REKPLDVFYP EGNRAVEEYT EFIKRANPDL DATA SEQUENCE RFSFNVHPLK EGERVFLRNA GGFKRYVQPF RTKXXXSEVS FGYHIFEVRR DATA SEQUENCE KXXXXXXXXX XXXXXXXXXX XXXXFVTEEY HKKVLTISGD SLALDPEEIR DATA SEQUENCE GTELLIHECT FLDARDXXXX NHAAIDEVME SVKAAGVKKV ILYHISTRYI DATA SEQUENCE RQLKSVIKKY REEMPDVEIL YMDPRKVFEM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N 0.765 119.440 118.700 -0.041 0.000 2.387 2 N HA 0.410 5.152 4.740 0.003 0.000 0.176 2 N C 0.029 175.483 175.510 -0.094 0.000 1.022 2 N CA 0.887 53.872 53.050 -0.108 0.000 0.883 2 N CB 0.904 39.361 38.487 -0.049 0.000 1.019 2 N HN 0.502 nan 8.380 nan 0.000 0.435 3 I N 0.847 121.448 120.570 0.052 0.000 2.533 3 I HA 0.392 4.564 4.170 0.003 0.000 0.290 3 I C -1.234 175.005 176.117 0.203 0.000 1.056 3 I CA -0.691 60.710 61.300 0.169 0.000 1.057 3 I CB 3.069 41.248 38.000 0.298 0.000 1.240 3 I HN -0.162 nan 8.210 nan 0.000 0.423 4 I N 5.020 125.777 120.570 0.312 0.000 2.512 4 I HA 0.804 4.976 4.170 0.003 0.000 0.287 4 I C -0.700 175.637 176.117 0.366 0.000 1.069 4 I CA 0.092 61.591 61.300 0.332 0.000 1.056 4 I CB 1.706 39.940 38.000 0.389 0.000 1.229 4 I HN 0.679 nan 8.210 nan 0.000 0.429 5 G N 5.506 114.371 108.800 0.108 0.000 2.687 5 G HA2 0.643 4.605 3.960 0.003 0.000 0.291 5 G HA3 0.643 4.605 3.960 0.003 0.000 0.291 5 G C -2.339 172.182 174.900 -0.632 0.000 1.420 5 G CA -0.586 44.266 45.100 -0.414 0.000 0.796 5 G HN 0.524 nan 8.290 nan 0.000 0.485 6 F N 0.271 119.512 119.950 -1.181 0.000 2.596 6 F HA 0.739 5.268 4.527 0.003 0.000 0.311 6 F C -0.719 174.819 175.800 -0.438 0.000 1.116 6 F CA -0.718 56.846 58.000 -0.726 0.000 0.957 6 F CB 2.444 40.993 39.000 -0.752 0.000 1.250 6 F HN 0.610 nan 8.300 nan 0.000 0.444 7 S N 5.876 120.944 115.700 -1.053 0.000 2.677 7 S HA 0.514 4.986 4.470 0.003 0.000 0.283 7 S C -1.713 172.476 174.600 -0.685 0.000 1.159 7 S CA -0.610 57.243 58.200 -0.577 0.000 1.001 7 S CB 0.971 64.116 63.200 -0.092 0.000 1.032 7 S HN 0.783 nan 8.310 nan 0.000 0.487 8 K N 3.832 124.015 120.400 -0.362 0.000 2.613 8 K HA 0.621 4.943 4.320 0.003 0.000 0.248 8 K C 1.061 177.621 176.600 -0.066 0.000 0.959 8 K CA -0.057 56.115 56.287 -0.191 0.000 0.855 8 K CB 1.077 33.594 32.500 0.029 0.000 1.143 8 K HN 0.765 nan 8.250 nan 0.000 0.437 9 A N 3.875 126.497 122.820 -0.330 0.000 1.698 9 A HA -0.273 4.049 4.320 0.003 0.000 0.315 9 A C 1.020 178.504 177.584 -0.167 0.000 3.574 9 A CA 2.614 54.323 52.037 -0.547 0.000 0.952 9 A CB -1.115 17.681 19.000 -0.340 0.000 0.759 9 A HN 0.722 nan 8.150 nan 0.000 0.516 10 L N -3.804 117.411 121.223 -0.014 0.000 3.016 10 L HA 0.350 4.692 4.340 0.003 0.000 0.267 10 L C 1.521 178.237 176.870 -0.257 0.000 1.182 10 L CA -0.196 54.583 54.840 -0.102 0.000 0.997 10 L CB 0.245 42.190 42.059 -0.190 0.000 1.354 10 L HN 0.383 nan 8.230 nan 0.000 0.569 11 F N -0.347 119.624 119.950 0.035 0.000 2.274 11 F HA 0.244 4.773 4.527 0.003 0.000 0.288 11 F C 1.201 177.077 175.800 0.126 0.000 1.069 11 F CA 0.227 58.278 58.000 0.084 0.000 1.343 11 F CB 0.424 39.495 39.000 0.119 0.000 1.089 11 F HN -0.016 nan 8.300 nan 0.000 0.517 12 S N -1.213 114.695 115.700 0.348 0.000 2.578 12 S HA 0.507 4.978 4.470 0.003 0.000 0.285 12 S C -1.210 173.583 174.600 0.320 0.000 1.126 12 S CA -0.497 57.912 58.200 0.349 0.000 0.878 12 S CB 1.101 64.606 63.200 0.508 0.000 1.091 12 S HN -0.035 nan 8.310 nan 0.000 0.450 13 T N 5.649 120.355 114.554 0.254 0.000 3.109 13 T HA 0.690 5.042 4.350 0.003 0.000 0.311 13 T C -1.616 173.327 174.700 0.405 0.000 1.011 13 T CA -0.614 61.623 62.100 0.228 0.000 1.026 13 T CB 0.732 69.725 68.868 0.208 0.000 1.047 13 T HN 0.666 nan 8.240 nan 0.000 0.448 14 W N 3.469 124.922 121.300 0.255 0.000 3.439 14 W HA 0.694 5.356 4.660 0.003 0.000 0.323 14 W C -2.441 174.205 176.519 0.213 0.000 1.174 14 W CA -1.325 56.161 57.345 0.235 0.000 1.224 14 W CB 0.370 29.963 29.460 0.221 0.000 1.348 14 W HN 0.436 nan 8.180 nan 0.000 0.498 15 I N 4.408 125.259 120.570 0.468 0.000 2.439 15 I HA 0.148 4.320 4.170 0.003 0.000 0.283 15 I C -1.271 175.170 176.117 0.540 0.000 1.023 15 I CA -0.899 60.618 61.300 0.361 0.000 1.100 15 I CB 1.746 39.811 38.000 0.108 0.000 1.238 15 I HN 0.338 nan 8.210 nan 0.000 0.445 16 Y N 7.832 128.390 120.300 0.430 0.000 2.383 16 Y HA 0.272 4.824 4.550 0.003 0.000 0.344 16 Y C -1.128 174.959 175.900 0.312 0.000 0.986 16 Y CA -0.913 57.361 58.100 0.291 0.000 1.175 16 Y CB 0.491 39.138 38.460 0.311 0.000 1.152 16 Y HN 0.428 nan 8.280 nan 0.000 0.511 17 Y N 5.557 125.755 120.300 -0.170 0.000 2.504 17 Y HA 0.250 4.801 4.550 0.003 0.000 0.339 17 Y C 1.145 176.713 175.900 -0.553 0.000 0.974 17 Y CA -0.577 57.396 58.100 -0.212 0.000 1.232 17 Y CB 0.838 39.343 38.460 0.074 0.000 1.108 17 Y HN 0.687 nan 8.280 nan 0.000 0.509 18 S N 4.281 119.399 115.700 -0.970 0.000 2.461 18 S HA 0.022 4.494 4.470 0.003 0.000 0.228 18 S C -1.036 173.276 174.600 -0.479 0.000 1.005 18 S CA 0.360 58.105 58.200 -0.758 0.000 0.942 18 S CB -0.853 62.077 63.200 -0.450 0.000 0.776 18 S HN 0.574 nan 8.310 nan 0.000 0.514 19 P HA -0.077 nan 4.420 nan 0.000 0.216 19 P C 1.071 178.264 177.300 -0.179 0.000 1.153 19 P CA 1.283 64.145 63.100 -0.396 0.000 0.858 19 P CB -0.030 31.372 31.700 -0.495 0.000 0.789 20 E N -1.710 118.409 120.200 -0.135 0.000 2.501 20 E HA 0.147 4.499 4.350 0.003 0.000 0.200 20 E C -0.120 176.558 176.600 0.129 0.000 1.016 20 E CA -0.219 56.217 56.400 0.060 0.000 0.921 20 E CB 0.015 29.800 29.700 0.143 0.000 1.034 20 E HN 0.185 nan 8.360 nan 0.000 0.468 21 R N 0.693 121.215 120.500 0.037 0.000 3.251 21 R HA -0.178 4.164 4.340 0.003 0.000 0.249 21 R C -0.285 176.203 176.300 0.312 0.000 0.949 21 R CA 0.567 56.787 56.100 0.199 0.000 0.645 21 R CB -2.071 28.372 30.300 0.238 0.000 1.065 21 R HN 0.213 nan 8.270 nan 0.000 0.452 22 I N 1.037 121.716 120.570 0.182 0.000 2.433 22 I HA 0.277 4.449 4.170 0.003 0.000 0.292 22 I C -0.108 176.002 176.117 -0.011 0.000 1.001 22 I CA -1.166 60.181 61.300 0.077 0.000 1.119 22 I CB 1.754 39.656 38.000 -0.164 0.000 1.289 22 I HN -0.006 nan 8.210 nan 0.000 0.438 23 L N 7.058 128.179 121.223 -0.170 0.000 2.280 23 L HA 0.495 4.836 4.340 0.003 0.000 0.287 23 L C -1.292 175.524 176.870 -0.091 0.000 1.023 23 L CA 0.170 54.914 54.840 -0.160 0.000 0.819 23 L CB 0.559 42.290 42.059 -0.547 0.000 1.212 23 L HN 0.274 nan 8.230 nan 0.000 0.420 24 F N 4.627 124.689 119.950 0.186 0.000 2.371 24 F HA 0.420 4.948 4.527 0.003 0.000 0.363 24 F C 0.152 176.101 175.800 0.248 0.000 1.122 24 F CA -0.263 57.850 58.000 0.187 0.000 1.129 24 F CB 0.482 39.549 39.000 0.112 0.000 1.173 24 F HN 0.563 nan 8.300 nan 0.000 0.489 25 D N 1.814 122.477 120.400 0.439 0.000 10.806 25 D HA -0.097 4.545 4.640 0.003 0.000 0.351 25 D C -0.605 175.925 176.300 0.383 0.000 3.130 25 D CA 0.780 55.041 54.000 0.435 0.000 2.646 25 D CB -0.140 40.982 40.800 0.536 0.000 1.204 25 D HN 0.666 nan 8.370 nan 0.000 0.941 26 A N 1.030 124.060 122.820 0.350 0.000 3.453 26 A HA 0.654 4.976 4.320 0.003 0.000 0.262 26 A C 0.637 178.374 177.584 0.255 0.000 1.026 26 A CA 0.323 52.518 52.037 0.263 0.000 0.938 26 A CB 0.304 19.401 19.000 0.162 0.000 1.246 26 A HN 0.721 nan 8.150 nan 0.000 0.546 27 G N 0.618 109.637 108.800 0.365 0.000 2.664 27 G HA2 0.398 4.360 3.960 0.003 0.000 0.242 27 G HA3 0.398 4.360 3.960 0.003 0.000 0.242 27 G C 0.210 175.262 174.900 0.253 0.000 1.225 27 G CA -0.041 45.245 45.100 0.310 0.000 0.849 27 G HN 0.858 nan 8.290 nan 0.000 0.581 28 E N -0.452 119.860 120.200 0.186 0.000 2.437 28 E HA 0.384 4.735 4.350 0.003 0.000 0.263 28 E C 1.111 177.776 176.600 0.108 0.000 1.030 28 E CA 0.039 56.507 56.400 0.112 0.000 0.934 28 E CB 0.518 30.277 29.700 0.098 0.000 0.943 28 E HN 1.203 nan 8.360 nan 0.000 0.444 29 G N 1.602 110.398 108.800 -0.008 0.000 2.349 29 G HA2 -0.375 3.587 3.960 0.003 0.000 0.213 29 G HA3 -0.375 3.587 3.960 0.003 0.000 0.213 29 G C 0.828 175.602 174.900 -0.209 0.000 1.044 29 G CA 0.135 45.215 45.100 -0.035 0.000 0.633 29 G HN 0.814 nan 8.290 nan 0.000 0.506 30 V N 2.418 121.988 119.914 -0.573 0.000 2.222 30 V HA -0.264 3.858 4.120 0.003 0.000 0.252 30 V C 3.096 178.808 176.094 -0.636 0.000 1.060 30 V CA 4.431 65.990 62.300 -1.236 0.000 1.027 30 V CB -0.828 30.271 31.823 -1.208 0.000 0.644 30 V HN 1.591 nan 8.190 nan 0.000 0.448 31 S N -1.330 114.133 115.700 -0.394 0.000 2.374 31 S HA -0.256 4.216 4.470 0.003 0.000 0.227 31 S C 1.933 176.371 174.600 -0.269 0.000 1.037 31 S CA 2.318 60.329 58.200 -0.315 0.000 1.024 31 S CB -1.281 61.771 63.200 -0.247 0.000 0.861 31 S HN 0.722 nan 8.310 nan 0.000 0.456 32 T N 1.821 116.247 114.554 -0.214 0.000 2.821 32 T HA -0.044 4.308 4.350 0.003 0.000 0.267 32 T C 1.960 176.586 174.700 -0.122 0.000 1.046 32 T CA 1.863 63.871 62.100 -0.153 0.000 1.139 32 T CB -0.858 67.942 68.868 -0.114 0.000 0.871 32 T HN 0.619 nan 8.240 nan 0.000 0.454 33 T N 2.070 116.559 114.554 -0.109 0.000 2.857 33 T HA 0.133 4.485 4.350 0.003 0.000 0.266 33 T C 1.646 176.329 174.700 -0.029 0.000 1.048 33 T CA 0.784 62.882 62.100 -0.003 0.000 1.139 33 T CB -0.167 68.824 68.868 0.205 0.000 0.874 33 T HN 0.286 nan 8.240 nan 0.000 0.455 34 L N 0.383 121.518 121.223 -0.147 0.000 2.640 34 L HA 0.320 4.662 4.340 0.003 0.000 0.230 34 L C 1.973 178.701 176.870 -0.237 0.000 1.123 34 L CA -0.214 54.535 54.840 -0.150 0.000 0.900 34 L CB -0.966 40.974 42.059 -0.198 0.000 1.146 34 L HN 0.367 nan 8.230 nan 0.000 0.484 35 G N 1.780 110.432 108.800 -0.246 0.000 2.684 35 G HA2 -0.484 3.478 3.960 0.003 0.000 0.342 35 G HA3 -0.484 3.478 3.960 0.003 0.000 0.342 35 G C 1.181 175.799 174.900 -0.470 0.000 1.316 35 G CA 1.220 46.148 45.100 -0.288 0.000 0.994 35 G HN 0.478 nan 8.290 nan 0.000 0.541 36 S N 0.138 115.570 115.700 -0.447 0.000 2.493 36 S HA -0.053 4.419 4.470 0.003 0.000 0.243 36 S C 1.881 176.102 174.600 -0.632 0.000 0.991 36 S CA 1.899 59.666 58.200 -0.721 0.000 0.957 36 S CB -0.173 62.915 63.200 -0.187 0.000 0.756 36 S HN 0.721 nan 8.310 nan 0.000 0.521 37 K N 1.202 121.339 120.400 -0.439 0.000 2.209 37 K HA -0.038 4.284 4.320 0.003 0.000 0.204 37 K C 2.132 178.265 176.600 -0.777 0.000 1.048 37 K CA 1.333 57.394 56.287 -0.377 0.000 0.940 37 K CB -0.693 31.683 32.500 -0.207 0.000 0.729 37 K HN 0.575 nan 8.250 nan 0.000 0.451 38 V N -1.539 117.728 119.914 -1.078 0.000 2.688 38 V HA -0.265 3.857 4.120 0.003 0.000 0.256 38 V C 1.677 177.173 176.094 -0.997 0.000 1.084 38 V CA 1.349 62.684 62.300 -1.608 0.000 1.103 38 V CB -1.304 29.915 31.823 -1.007 0.000 0.688 38 V HN 0.257 nan 8.190 nan 0.000 0.480 39 Y N 1.013 121.005 120.300 -0.513 0.000 2.421 39 Y HA 0.157 4.709 4.550 0.003 0.000 0.292 39 Y C 2.650 178.424 175.900 -0.210 0.000 1.136 39 Y CA 0.560 58.489 58.100 -0.285 0.000 1.255 39 Y CB -0.220 38.130 38.460 -0.183 0.000 0.991 39 Y HN 0.380 nan 8.280 nan 0.000 0.552 40 A N -0.058 122.704 122.820 -0.097 0.000 2.178 40 A HA 0.112 4.434 4.320 0.003 0.000 0.211 40 A C 0.448 178.167 177.584 0.225 0.000 1.157 40 A CA -0.373 51.705 52.037 0.068 0.000 0.780 40 A CB -0.779 18.304 19.000 0.138 0.000 0.828 40 A HN 0.306 nan 8.150 nan 0.000 0.476 41 F N 0.277 120.230 119.950 0.004 0.000 2.563 41 F HA 0.089 4.618 4.527 0.003 0.000 0.363 41 F C 1.416 177.192 175.800 -0.040 0.000 1.123 41 F CA -0.074 57.941 58.000 0.025 0.000 1.307 41 F CB 0.736 39.699 39.000 -0.060 0.000 1.115 41 F HN 0.087 nan 8.300 nan 0.000 0.592 42 K N 1.977 122.417 120.400 0.067 0.000 2.436 42 K HA 0.151 4.473 4.320 0.003 0.000 0.198 42 K C -1.159 175.078 176.600 -0.605 0.000 1.174 42 K CA 0.222 56.285 56.287 -0.373 0.000 0.951 42 K CB 0.779 32.885 32.500 -0.656 0.000 1.040 42 K HN 0.455 nan 8.250 nan 0.000 0.536 43 Y N -0.647 119.749 120.300 0.161 0.000 2.544 43 Y HA 0.419 4.971 4.550 0.003 0.000 0.342 43 Y C -0.900 175.011 175.900 0.018 0.000 1.062 43 Y CA -1.451 56.724 58.100 0.124 0.000 1.023 43 Y CB 1.853 40.438 38.460 0.208 0.000 1.308 43 Y HN -0.334 nan 8.280 nan 0.000 0.457 44 V N 2.921 122.911 119.914 0.127 0.000 2.483 44 V HA 0.653 4.775 4.120 0.003 0.000 0.297 44 V C -1.941 174.133 176.094 -0.033 0.000 1.027 44 V CA -0.794 61.522 62.300 0.026 0.000 0.855 44 V CB 0.840 32.680 31.823 0.029 0.000 0.995 44 V HN 0.615 nan 8.190 nan 0.000 0.424 45 F N 6.747 126.653 119.950 -0.073 0.000 2.375 45 F HA 0.586 5.116 4.527 0.004 0.000 0.361 45 F C 0.165 176.076 175.800 0.184 0.000 1.117 45 F CA -0.575 57.386 58.000 -0.065 0.000 1.037 45 F CB 1.682 40.276 39.000 -0.676 0.000 1.192 45 F HN 0.330 nan 8.300 nan 0.000 0.452 46 L N 3.350 124.849 121.223 0.461 0.000 2.305 46 L HA 0.266 4.608 4.340 0.003 0.000 0.281 46 L C 1.356 178.596 176.870 0.616 0.000 1.085 46 L CA -0.258 54.871 54.840 0.482 0.000 0.813 46 L CB 1.562 43.856 42.059 0.392 0.000 1.157 46 L HN 0.745 nan 8.230 nan 0.000 0.436 47 T N -1.805 113.035 114.554 0.477 0.000 3.009 47 T HA 0.023 4.375 4.350 0.003 0.000 0.258 47 T C 0.599 175.377 174.700 0.131 0.000 1.063 47 T CA 0.552 62.841 62.100 0.315 0.000 1.139 47 T CB 0.024 68.979 68.868 0.145 0.000 0.890 47 T HN 0.675 nan 8.240 nan 0.000 0.471 48 H N -2.080 116.982 119.070 -0.013 0.000 2.981 48 H HA 0.474 5.031 4.556 0.003 0.000 0.327 48 H C 0.308 175.693 175.328 0.095 0.000 1.342 48 H CA -0.652 55.376 56.048 -0.034 0.000 1.123 48 H CB 1.513 31.180 29.762 -0.158 0.000 1.851 48 H HN 0.083 nan 8.280 nan 0.000 0.531 49 G N 0.152 108.954 108.800 0.004 0.000 3.141 49 G HA2 0.014 3.976 3.960 0.003 0.000 0.218 49 G HA3 0.014 3.976 3.960 0.003 0.000 0.218 49 G C -0.129 174.704 174.900 -0.112 0.000 1.170 49 G CA -0.031 45.041 45.100 -0.046 0.000 0.769 49 G HN 0.486 nan 8.290 nan 0.000 0.546 50 H N -0.391 118.493 119.070 -0.309 0.000 2.836 50 H HA 0.148 4.706 4.556 0.003 0.000 0.368 50 H C 1.880 177.185 175.328 -0.037 0.000 1.164 50 H CA -0.020 55.943 56.048 -0.142 0.000 1.425 50 H CB 1.191 30.948 29.762 -0.009 0.000 1.414 50 H HN -0.117 nan 8.280 nan 0.000 0.614 51 V N 0.826 120.740 119.914 -0.000 0.000 2.231 51 V HA -0.309 3.813 4.120 0.003 0.000 0.248 51 V C 1.766 177.866 176.094 0.009 0.000 1.054 51 V CA 2.273 64.539 62.300 -0.057 0.000 1.015 51 V CB -0.521 31.253 31.823 -0.081 0.000 0.638 51 V HN 0.922 nan 8.190 nan 0.000 0.444 52 D N -1.145 119.268 120.400 0.022 0.000 2.379 52 D HA -0.172 4.470 4.640 0.003 0.000 0.243 52 D C 1.304 177.530 176.300 -0.123 0.000 1.088 52 D CA 0.879 54.864 54.000 -0.025 0.000 0.925 52 D CB -0.495 40.267 40.800 -0.062 0.000 0.888 52 D HN 0.632 nan 8.370 nan 0.000 0.529 53 H N -0.490 118.680 119.070 0.166 0.000 3.360 53 H HA 0.244 4.802 4.556 0.003 0.000 0.262 53 H C 1.566 177.005 175.328 0.185 0.000 1.149 53 H CA 0.289 56.460 56.048 0.205 0.000 1.181 53 H CB 1.353 31.236 29.762 0.201 0.000 1.564 53 H HN 0.350 nan 8.280 nan 0.000 0.565 54 I N -3.950 116.740 120.570 0.200 0.000 4.887 54 I HA 0.416 4.588 4.170 0.003 0.000 0.349 54 I C 1.757 177.953 176.117 0.132 0.000 1.266 54 I CA 0.148 61.547 61.300 0.166 0.000 1.376 54 I CB 0.170 38.240 38.000 0.117 0.000 1.556 54 I HN -0.121 nan 8.210 nan 0.000 0.530 55 A N 2.012 124.852 122.820 0.034 0.000 2.076 55 A HA 0.044 4.366 4.320 0.003 0.000 0.220 55 A C 2.138 179.858 177.584 0.226 0.000 1.160 55 A CA 1.880 53.954 52.037 0.062 0.000 0.653 55 A CB -1.186 17.828 19.000 0.023 0.000 0.801 55 A HN 0.605 nan 8.150 nan 0.000 0.455 56 G N -0.969 107.936 108.800 0.174 0.000 2.813 56 G HA2 0.115 4.077 3.960 0.003 0.000 0.209 56 G HA3 0.115 4.077 3.960 0.003 0.000 0.209 56 G C 1.259 176.225 174.900 0.109 0.000 1.150 56 G CA 0.683 45.846 45.100 0.105 0.000 0.785 56 G HN 0.412 nan 8.290 nan 0.000 0.535 57 L N 0.113 121.455 121.223 0.197 0.000 2.012 57 L HA -0.021 4.321 4.340 0.003 0.000 0.210 57 L C 2.360 179.262 176.870 0.052 0.000 1.073 57 L CA 1.564 56.466 54.840 0.103 0.000 0.748 57 L CB -0.564 41.576 42.059 0.136 0.000 0.891 57 L HN 0.385 nan 8.230 nan 0.000 0.431 58 W N 0.718 121.976 121.300 -0.070 0.000 2.321 58 W HA -0.171 4.492 4.660 0.005 0.000 0.306 58 W C 2.281 178.724 176.519 -0.126 0.000 1.217 58 W CA 2.105 59.357 57.345 -0.155 0.000 1.257 58 W CB -1.166 28.285 29.460 -0.014 0.000 1.145 58 W HN 0.279 nan 8.180 nan 0.000 0.509 59 G N -0.133 108.663 108.800 -0.007 0.000 2.408 59 G HA2 -0.195 3.767 3.960 0.003 0.000 0.217 59 G HA3 -0.195 3.767 3.960 0.003 0.000 0.217 59 G C 1.581 176.402 174.900 -0.133 0.000 1.150 59 G CA 1.524 46.531 45.100 -0.156 0.000 0.776 59 G HN 0.182 nan 8.290 nan 0.000 0.542 60 V N 0.605 120.456 119.914 -0.105 0.000 2.261 60 V HA -0.185 3.937 4.120 0.003 0.000 0.246 60 V C 3.017 179.040 176.094 -0.118 0.000 1.047 60 V CA 1.604 63.829 62.300 -0.125 0.000 1.015 60 V CB -0.530 31.266 31.823 -0.046 0.000 0.642 60 V HN 0.240 nan 8.190 nan 0.000 0.446 61 V N 0.791 120.628 119.914 -0.128 0.000 2.343 61 V HA -0.274 3.848 4.120 0.003 0.000 0.247 61 V C 2.374 178.458 176.094 -0.017 0.000 1.051 61 V CA 2.366 64.596 62.300 -0.118 0.000 1.036 61 V CB -0.896 30.732 31.823 -0.325 0.000 0.654 61 V HN 0.698 nan 8.190 nan 0.000 0.451 62 N N 0.413 119.111 118.700 -0.004 0.000 2.058 62 N HA -0.169 4.573 4.740 0.003 0.000 0.191 62 N C 1.886 177.382 175.510 -0.024 0.000 1.037 62 N CA 1.622 54.672 53.050 -0.001 0.000 0.848 62 N CB -0.046 38.400 38.487 -0.068 0.000 1.021 62 N HN 0.295 nan 8.380 nan 0.000 0.422 63 I N 1.761 122.287 120.570 -0.072 0.000 2.264 63 I HA -0.205 3.967 4.170 0.003 0.000 0.248 63 I C 2.403 178.559 176.117 0.064 0.000 1.111 63 I CA 1.073 62.335 61.300 -0.064 0.000 1.382 63 I CB -0.992 36.894 38.000 -0.189 0.000 1.060 63 I HN 0.219 nan 8.210 nan 0.000 0.418 64 R N 0.438 120.969 120.500 0.052 0.000 2.075 64 R HA -0.129 4.213 4.340 0.003 0.000 0.232 64 R C 2.056 178.429 176.300 0.121 0.000 1.126 64 R CA 1.253 57.464 56.100 0.185 0.000 0.963 64 R CB -0.434 29.920 30.300 0.089 0.000 0.858 64 R HN 0.429 nan 8.270 nan 0.000 0.435 65 N N 0.921 119.665 118.700 0.073 0.000 2.453 65 N HA -0.158 4.584 4.740 0.003 0.000 0.183 65 N C 1.281 176.813 175.510 0.036 0.000 1.041 65 N CA 0.997 54.081 53.050 0.055 0.000 0.900 65 N CB 0.069 38.594 38.487 0.064 0.000 0.961 65 N HN 0.189 nan 8.380 nan 0.000 0.443 66 N N -0.406 118.323 118.700 0.048 0.000 2.336 66 N HA 0.012 4.754 4.740 0.003 0.000 0.177 66 N C 1.477 176.999 175.510 0.020 0.000 1.018 66 N CA 1.372 54.441 53.050 0.030 0.000 0.878 66 N CB -0.270 38.233 38.487 0.026 0.000 0.997 66 N HN 0.141 nan 8.380 nan 0.000 0.433 67 G N -0.907 107.928 108.800 0.060 0.000 3.192 67 G HA2 0.153 4.115 3.960 0.003 0.000 0.239 67 G HA3 0.153 4.115 3.960 0.003 0.000 0.239 67 G C 1.000 175.603 174.900 -0.495 0.000 1.084 67 G CA -0.249 44.800 45.100 -0.085 0.000 0.784 67 G HN 0.194 nan 8.290 nan 0.000 0.540 68 M N 0.955 120.288 119.600 -0.445 0.000 2.618 68 M HA 0.230 4.712 4.480 0.003 0.000 0.240 68 M C 1.570 177.721 176.300 -0.248 0.000 1.123 68 M CA 0.667 55.684 55.300 -0.472 0.000 1.060 68 M CB 0.030 32.465 32.600 -0.275 0.000 1.535 68 M HN 0.298 nan 8.290 nan 0.000 0.507 69 G N 1.171 109.867 108.800 -0.173 0.000 2.645 69 G HA2 -0.277 3.685 3.960 0.003 0.000 0.246 69 G HA3 -0.277 3.685 3.960 0.003 0.000 0.246 69 G C -0.206 174.649 174.900 -0.075 0.000 1.322 69 G CA -0.013 45.022 45.100 -0.108 0.000 0.898 69 G HN 0.397 nan 8.290 nan 0.000 0.573 70 D N 0.730 121.095 120.400 -0.058 0.000 2.350 70 D HA -0.013 4.629 4.640 0.003 0.000 0.216 70 D C 1.946 178.217 176.300 -0.048 0.000 0.968 70 D CA 1.269 55.242 54.000 -0.044 0.000 0.894 70 D CB -0.104 40.672 40.800 -0.039 0.000 0.909 70 D HN 0.702 nan 8.370 nan 0.000 0.520 71 R N 1.341 121.803 120.500 -0.063 0.000 3.956 71 R HA 0.234 4.576 4.340 0.003 0.000 0.237 71 R C -0.716 175.545 176.300 -0.066 0.000 1.552 71 R CA -0.354 55.710 56.100 -0.061 0.000 1.529 71 R CB -0.658 29.603 30.300 -0.065 0.000 1.376 71 R HN 0.065 nan 8.270 nan 0.000 0.733 72 E N 1.330 121.502 120.200 -0.046 0.000 2.191 72 E HA 0.286 4.638 4.350 0.003 0.000 0.263 72 E C -1.299 175.299 176.600 -0.004 0.000 0.881 72 E CA -1.327 55.054 56.400 -0.031 0.000 0.757 72 E CB 1.372 31.060 29.700 -0.019 0.000 1.147 72 E HN 0.253 nan 8.360 nan 0.000 0.414 73 K N 2.634 123.033 120.400 -0.000 0.000 2.172 73 K HA 0.396 4.718 4.320 0.003 0.000 0.276 73 K C -2.268 174.354 176.600 0.037 0.000 1.013 73 K CA -2.079 54.214 56.287 0.011 0.000 0.913 73 K CB -0.074 32.426 32.500 -0.001 0.000 1.055 73 K HN 0.310 nan 8.250 nan 0.000 0.461 74 P HA -0.079 nan 4.420 nan 0.000 0.266 74 P C -0.836 176.519 177.300 0.091 0.000 1.193 74 P CA -0.465 62.691 63.100 0.093 0.000 0.770 74 P CB 0.454 32.208 31.700 0.090 0.000 0.836 75 L N 3.074 124.382 121.223 0.142 0.000 2.276 75 L HA 0.306 4.648 4.340 0.003 0.000 0.286 75 L C -0.178 176.782 176.870 0.150 0.000 1.061 75 L CA 0.123 55.039 54.840 0.127 0.000 0.807 75 L CB 0.266 42.408 42.059 0.139 0.000 1.177 75 L HN 0.236 nan 8.230 nan 0.000 0.429 76 D N 4.742 125.214 120.400 0.120 0.000 2.232 76 D HA 0.338 4.980 4.640 0.003 0.000 0.242 76 D C -0.824 175.499 176.300 0.039 0.000 1.093 76 D CA -0.055 54.021 54.000 0.126 0.000 0.845 76 D CB 2.114 43.073 40.800 0.265 0.000 1.124 76 D HN 0.272 nan 8.370 nan 0.000 0.467 77 V N 3.441 123.287 119.914 -0.113 0.000 2.448 77 V HA 0.410 4.532 4.120 0.003 0.000 0.295 77 V C -0.475 175.449 176.094 -0.282 0.000 1.025 77 V CA -0.770 61.476 62.300 -0.090 0.000 0.859 77 V CB 0.942 32.813 31.823 0.080 0.000 0.988 77 V HN 0.308 nan 8.190 nan 0.000 0.431 78 F N 4.796 124.714 119.950 -0.054 0.000 2.492 78 F HA 0.832 5.361 4.527 0.004 0.000 0.327 78 F C -0.172 175.810 175.800 0.304 0.000 1.079 78 F CA -0.810 57.216 58.000 0.042 0.000 0.967 78 F CB 1.710 40.536 39.000 -0.290 0.000 1.169 78 F HN 0.613 nan 8.300 nan 0.000 0.472 79 Y N 0.067 120.584 120.300 0.362 0.000 2.638 79 Y HA 0.683 5.235 4.550 0.002 0.000 0.335 79 Y C -3.348 172.707 175.900 0.257 0.000 1.155 79 Y CA -3.295 54.988 58.100 0.305 0.000 1.046 79 Y CB 1.055 39.623 38.460 0.181 0.000 1.303 79 Y HN 0.267 nan 8.280 nan 0.000 0.460 80 P HA 0.025 nan 4.420 nan 0.000 0.271 80 P C -0.470 176.698 177.300 -0.221 0.000 1.216 80 P CA 0.076 62.913 63.100 -0.439 0.000 0.771 80 P CB 1.210 32.080 31.700 -1.383 0.000 0.864 81 E N 2.023 122.143 120.200 -0.134 0.000 2.568 81 E HA 0.082 4.434 4.350 0.003 0.000 0.262 81 E C 1.096 177.718 176.600 0.037 0.000 0.961 81 E CA 1.032 57.399 56.400 -0.055 0.000 0.945 81 E CB -0.417 29.309 29.700 0.044 0.000 0.924 81 E HN 0.812 nan 8.360 nan 0.000 0.467 82 G N 3.666 112.537 108.800 0.119 0.000 2.147 82 G HA2 -0.335 3.627 3.960 0.003 0.000 0.244 82 G HA3 -0.335 3.627 3.960 0.003 0.000 0.244 82 G C -0.042 174.944 174.900 0.143 0.000 1.005 82 G CA 0.396 45.569 45.100 0.121 0.000 0.713 82 G HN 0.649 nan 8.290 nan 0.000 0.515 83 N N 0.120 118.969 118.700 0.248 0.000 2.558 83 N HA 0.446 5.188 4.740 0.003 0.000 0.233 83 N C 1.830 177.399 175.510 0.098 0.000 1.038 83 N CA -0.828 52.334 53.050 0.187 0.000 0.934 83 N CB 0.282 38.928 38.487 0.264 0.000 1.175 83 N HN 0.079 nan 8.380 nan 0.000 0.512 84 R N 2.350 122.883 120.500 0.056 0.000 2.105 84 R HA -0.140 4.202 4.340 0.003 0.000 0.239 84 R C 1.590 177.877 176.300 -0.021 0.000 1.135 84 R CA 1.308 57.418 56.100 0.018 0.000 0.967 84 R CB -1.056 29.250 30.300 0.010 0.000 0.861 84 R HN 0.646 nan 8.270 nan 0.000 0.442 85 A N 0.559 123.355 122.820 -0.039 0.000 1.877 85 A HA -0.111 4.211 4.320 0.003 0.000 0.216 85 A C 2.505 180.059 177.584 -0.051 0.000 1.186 85 A CA 1.670 53.668 52.037 -0.066 0.000 0.620 85 A CB -0.576 18.357 19.000 -0.113 0.000 0.822 85 A HN 0.105 nan 8.150 nan 0.000 0.443 86 V N 0.328 120.177 119.914 -0.109 0.000 2.295 86 V HA -0.282 3.840 4.120 0.003 0.000 0.246 86 V C 2.408 178.365 176.094 -0.228 0.000 1.049 86 V CA 2.299 64.476 62.300 -0.205 0.000 1.024 86 V CB -1.000 30.469 31.823 -0.591 0.000 0.648 86 V HN 0.654 nan 8.190 nan 0.000 0.447 87 E N 0.230 120.278 120.200 -0.252 0.000 2.031 87 E HA -0.259 4.093 4.350 0.003 0.000 0.193 87 E C 2.217 178.789 176.600 -0.047 0.000 0.994 87 E CA 1.655 57.969 56.400 -0.144 0.000 0.800 87 E CB -0.251 29.420 29.700 -0.049 0.000 0.752 87 E HN 0.700 nan 8.360 nan 0.000 0.447 88 E N 0.211 120.406 120.200 -0.008 0.000 2.058 88 E HA -0.227 4.125 4.350 0.003 0.000 0.194 88 E C 2.009 178.679 176.600 0.116 0.000 0.997 88 E CA 1.121 57.541 56.400 0.034 0.000 0.801 88 E CB -0.264 29.448 29.700 0.020 0.000 0.746 88 E HN 0.239 nan 8.360 nan 0.000 0.450 89 Y N 1.951 122.234 120.300 -0.030 0.000 2.097 89 Y HA -0.247 4.305 4.550 0.003 0.000 0.282 89 Y C 2.469 178.392 175.900 0.039 0.000 1.152 89 Y CA 1.802 59.916 58.100 0.023 0.000 1.136 89 Y CB -0.706 37.750 38.460 -0.007 0.000 0.975 89 Y HN -0.069 nan 8.280 nan 0.000 0.498 90 T N 0.265 114.825 114.554 0.010 0.000 2.720 90 T HA -0.196 4.156 4.350 0.003 0.000 0.268 90 T C 1.689 176.319 174.700 -0.118 0.000 1.037 90 T CA 1.830 63.904 62.100 -0.043 0.000 1.144 90 T CB -0.219 68.643 68.868 -0.009 0.000 0.864 90 T HN 0.451 nan 8.240 nan 0.000 0.444 91 E N 0.147 120.293 120.200 -0.089 0.000 2.106 91 E HA -0.076 4.276 4.350 0.003 0.000 0.192 91 E C 1.847 178.362 176.600 -0.142 0.000 0.984 91 E CA 0.866 57.198 56.400 -0.114 0.000 0.806 91 E CB -0.241 29.424 29.700 -0.058 0.000 0.750 91 E HN 0.524 nan 8.360 nan 0.000 0.458 92 F N 1.553 121.386 119.950 -0.195 0.000 2.134 92 F HA -0.176 4.353 4.527 0.003 0.000 0.299 92 F C 1.842 177.412 175.800 -0.383 0.000 1.097 92 F CA 1.251 59.105 58.000 -0.245 0.000 1.264 92 F CB -0.230 38.645 39.000 -0.209 0.000 1.001 92 F HN -0.099 nan 8.300 nan 0.000 0.479 93 I N 0.750 120.737 120.570 -0.972 0.000 2.127 93 I HA -0.348 3.824 4.170 0.003 0.000 0.241 93 I C 2.454 178.142 176.117 -0.713 0.000 1.075 93 I CA 1.804 62.425 61.300 -1.131 0.000 1.334 93 I CB -0.583 36.984 38.000 -0.721 0.000 1.040 93 I HN 0.108 nan 8.210 nan 0.000 0.405 94 K N 0.263 120.397 120.400 -0.442 0.000 2.026 94 K HA -0.218 4.104 4.320 0.003 0.000 0.208 94 K C 2.281 178.666 176.600 -0.357 0.000 1.048 94 K CA 1.286 57.359 56.287 -0.355 0.000 0.929 94 K CB -0.337 31.955 32.500 -0.347 0.000 0.713 94 K HN 0.259 nan 8.250 nan 0.000 0.439 95 R N 1.117 121.398 120.500 -0.366 0.000 2.080 95 R HA -0.185 4.157 4.340 0.003 0.000 0.236 95 R C 2.299 178.407 176.300 -0.320 0.000 1.137 95 R CA 1.734 57.664 56.100 -0.284 0.000 0.943 95 R CB -0.346 29.828 30.300 -0.210 0.000 0.846 95 R HN 0.213 nan 8.270 nan 0.000 0.431 96 A N 0.976 123.462 122.820 -0.557 0.000 1.877 96 A HA -0.097 4.225 4.320 0.003 0.000 0.216 96 A C 0.547 177.965 177.584 -0.277 0.000 1.186 96 A CA 1.385 53.135 52.037 -0.479 0.000 0.620 96 A CB -0.168 18.245 19.000 -0.979 0.000 0.822 96 A HN 0.403 nan 8.150 nan 0.000 0.443 97 N N -0.677 117.836 118.700 -0.311 0.000 2.706 97 N HA 0.334 5.076 4.740 0.003 0.000 0.240 97 N C -2.496 172.916 175.510 -0.162 0.000 1.039 97 N CA -1.617 51.349 53.050 -0.140 0.000 0.888 97 N CB 1.333 39.810 38.487 -0.018 0.000 1.128 97 N HN 0.012 nan 8.380 nan 0.000 0.512 98 P HA -0.090 nan 4.420 nan 0.000 0.218 98 P C 0.431 177.622 177.300 -0.181 0.000 1.148 98 P CA 1.086 64.077 63.100 -0.182 0.000 0.822 98 P CB 0.410 32.029 31.700 -0.135 0.000 0.784 99 D N -1.519 118.822 120.400 -0.098 0.000 2.403 99 D HA -0.064 4.578 4.640 0.003 0.000 0.227 99 D C 1.140 177.411 176.300 -0.048 0.000 0.995 99 D CA 0.800 54.769 54.000 -0.053 0.000 0.928 99 D CB -0.174 40.622 40.800 -0.006 0.000 0.887 99 D HN 0.174 nan 8.370 nan 0.000 0.529 100 L N -0.511 120.660 121.223 -0.088 0.000 2.664 100 L HA 0.202 4.544 4.340 0.003 0.000 0.233 100 L C 2.055 178.847 176.870 -0.129 0.000 1.113 100 L CA 0.096 54.924 54.840 -0.020 0.000 0.896 100 L CB -0.161 41.931 42.059 0.056 0.000 1.163 100 L HN -0.171 nan 8.230 nan 0.000 0.497 101 R N -0.263 120.016 120.500 -0.367 0.000 2.153 101 R HA -0.223 4.119 4.340 0.003 0.000 0.252 101 R C 1.234 177.169 176.300 -0.609 0.000 1.158 101 R CA 2.033 57.768 56.100 -0.609 0.000 0.975 101 R CB -0.098 29.672 30.300 -0.883 0.000 0.871 101 R HN 0.258 nan 8.270 nan 0.000 0.450 102 F N -1.223 118.672 119.950 -0.092 0.000 2.721 102 F HA 0.250 4.778 4.527 0.001 0.000 0.301 102 F C 2.025 177.814 175.800 -0.019 0.000 1.096 102 F CA -0.080 57.874 58.000 -0.076 0.000 1.308 102 F CB 0.279 39.251 39.000 -0.047 0.000 1.086 102 F HN -0.126 nan 8.300 nan 0.000 0.587 103 S N 0.242 116.047 115.700 0.174 0.000 2.474 103 S HA 0.037 4.509 4.470 0.003 0.000 0.235 103 S C 0.060 174.865 174.600 0.340 0.000 0.997 103 S CA 0.585 58.928 58.200 0.238 0.000 0.949 103 S CB -0.654 62.688 63.200 0.236 0.000 0.766 103 S HN 0.453 nan 8.310 nan 0.000 0.517 104 F N -1.149 118.794 119.950 -0.011 0.000 2.741 104 F HA 0.625 5.155 4.527 0.005 0.000 0.311 104 F C -1.619 174.138 175.800 -0.072 0.000 1.149 104 F CA -1.425 56.556 58.000 -0.033 0.000 0.930 104 F CB 0.966 39.938 39.000 -0.047 0.000 1.312 104 F HN -0.340 nan 8.300 nan 0.000 0.450 105 N N 1.283 119.912 118.700 -0.119 0.000 2.240 105 N HA 0.621 5.363 4.740 0.003 0.000 0.302 105 N C -1.427 173.832 175.510 -0.419 0.000 1.106 105 N CA -0.565 52.283 53.050 -0.335 0.000 0.778 105 N CB 2.747 41.113 38.487 -0.201 0.000 1.431 105 N HN 0.801 nan 8.380 nan 0.000 0.479 106 V N -0.445 119.137 119.914 -0.553 0.000 2.769 106 V HA 0.701 4.823 4.120 0.003 0.000 0.312 106 V C -1.085 174.607 176.094 -0.670 0.000 1.058 106 V CA -0.428 61.630 62.300 -0.403 0.000 0.952 106 V CB 1.626 33.398 31.823 -0.084 0.000 1.019 106 V HN 0.741 nan 8.190 nan 0.000 0.445 107 H N 2.803 121.828 119.070 -0.074 0.000 3.018 107 H HA 0.575 5.133 4.556 0.003 0.000 0.334 107 H C -2.930 172.301 175.328 -0.160 0.000 0.983 107 H CA -1.499 54.468 56.048 -0.135 0.000 1.363 107 H CB 2.067 31.602 29.762 -0.378 0.000 1.668 107 H HN 0.546 nan 8.280 nan 0.000 0.513 108 P HA 0.141 nan 4.420 nan 0.000 0.271 108 P C -0.633 176.636 177.300 -0.051 0.000 1.218 108 P CA -0.142 62.681 63.100 -0.461 0.000 0.780 108 P CB 1.000 32.577 31.700 -0.205 0.000 0.901 109 L N 1.832 123.069 121.223 0.023 0.000 2.401 109 L HA 0.511 4.853 4.340 0.003 0.000 0.266 109 L C 0.133 177.204 176.870 0.334 0.000 0.991 109 L CA -0.862 54.137 54.840 0.266 0.000 0.818 109 L CB 2.482 44.812 42.059 0.452 0.000 1.321 109 L HN 0.259 nan 8.230 nan 0.000 0.413 110 K N 1.657 122.197 120.400 0.233 0.000 2.156 110 K HA 0.288 4.610 4.320 0.003 0.000 0.250 110 K C -0.375 176.255 176.600 0.050 0.000 0.955 110 K CA -0.665 55.753 56.287 0.217 0.000 0.855 110 K CB 1.753 34.334 32.500 0.135 0.000 1.101 110 K HN 0.584 nan 8.250 nan 0.000 0.434 111 E N 0.804 121.008 120.200 0.006 0.000 2.568 111 E HA -0.097 4.255 4.350 0.003 0.000 0.262 111 E C 0.517 177.058 176.600 -0.098 0.000 0.961 111 E CA 1.522 57.792 56.400 -0.216 0.000 0.945 111 E CB 0.075 29.745 29.700 -0.051 0.000 0.924 111 E HN 0.818 nan 8.360 nan 0.000 0.467 112 G N 3.600 112.334 108.800 -0.111 0.000 2.189 112 G HA2 -0.383 3.579 3.960 0.003 0.000 0.267 112 G HA3 -0.383 3.579 3.960 0.003 0.000 0.267 112 G C 0.172 175.095 174.900 0.038 0.000 0.975 112 G CA 0.610 45.711 45.100 0.003 0.000 0.644 112 G HN 0.657 nan 8.290 nan 0.000 0.537 113 E N 1.287 121.500 120.200 0.022 0.000 2.217 113 E HA 0.372 4.724 4.350 0.003 0.000 0.279 113 E C 0.998 177.658 176.600 0.100 0.000 1.068 113 E CA -0.699 55.745 56.400 0.073 0.000 0.882 113 E CB 0.297 30.052 29.700 0.092 0.000 1.039 113 E HN 0.492 nan 8.360 nan 0.000 0.418 114 R N 2.072 122.646 120.500 0.122 0.000 2.637 114 R HA 0.365 4.706 4.340 0.003 0.000 0.269 114 R C -0.618 175.779 176.300 0.161 0.000 1.089 114 R CA -0.568 55.619 56.100 0.146 0.000 1.177 114 R CB 1.038 31.432 30.300 0.157 0.000 1.091 114 R HN 0.276 nan 8.270 nan 0.000 0.540 115 V N 2.611 122.608 119.914 0.138 0.000 2.567 115 V HA 0.164 4.286 4.120 0.003 0.000 0.298 115 V C -0.923 175.188 176.094 0.028 0.000 1.047 115 V CA -0.813 61.516 62.300 0.049 0.000 0.880 115 V CB 1.439 33.140 31.823 -0.205 0.000 1.009 115 V HN 0.586 nan 8.190 nan 0.000 0.429 116 F N 5.213 125.105 119.950 -0.096 0.000 2.445 116 F HA 0.492 5.020 4.527 0.003 0.000 0.359 116 F C 0.733 176.302 175.800 -0.385 0.000 1.101 116 F CA -0.073 57.625 58.000 -0.503 0.000 1.177 116 F CB 0.714 39.484 39.000 -0.383 0.000 1.110 116 F HN 0.447 nan 8.300 nan 0.000 0.522 117 L N 5.162 125.634 121.223 -1.250 0.000 2.056 117 L HA 0.211 4.552 4.340 0.003 0.000 0.202 117 L C 0.889 177.091 176.870 -1.113 0.000 1.086 117 L CA 0.445 54.714 54.840 -0.952 0.000 0.758 117 L CB -0.386 41.276 42.059 -0.662 0.000 0.912 117 L HN 0.687 nan 8.230 nan 0.000 0.446 118 R N -1.003 118.720 120.500 -1.295 0.000 0.000 118 R HA 0.275 4.617 4.340 0.003 0.000 0.000 118 R C -1.566 174.542 176.300 -0.320 0.000 0.000 118 R CA -0.795 54.880 56.100 -0.708 0.000 0.000 118 R CB 1.164 31.330 30.300 -0.223 0.000 0.000 118 R HN -0.102 nan 8.270 nan 0.000 0.000 119 N N 0.056 118.802 118.700 0.078 0.000 2.448 119 N HA 0.596 5.338 4.740 0.003 0.000 0.279 119 N C -1.824 173.731 175.510 0.076 0.000 1.025 119 N CA -0.037 53.105 53.050 0.154 0.000 0.898 119 N CB 2.180 40.800 38.487 0.221 0.000 1.303 119 N HN 0.739 nan 8.380 nan 0.000 0.495 120 A N 1.139 124.000 122.820 0.068 0.000 2.594 120 A HA 0.684 5.006 4.320 0.003 0.000 0.291 120 A C 0.679 178.303 177.584 0.067 0.000 1.105 120 A CA -0.101 51.967 52.037 0.052 0.000 0.694 120 A CB 0.690 19.718 19.000 0.046 0.000 1.291 120 A HN 0.832 nan 8.150 nan 0.000 0.410 121 G N -0.564 108.261 108.800 0.041 0.000 2.269 121 G HA2 0.147 4.109 3.960 0.003 0.000 0.277 121 G HA3 0.147 4.109 3.960 0.003 0.000 0.277 121 G C 1.768 176.594 174.900 -0.124 0.000 1.008 121 G CA 1.749 46.876 45.100 0.045 0.000 0.774 121 G HN 2.900 nan 8.290 nan 0.000 0.511 122 G N -2.842 105.818 108.800 -0.233 0.000 2.157 122 G HA2 -0.110 3.851 3.960 0.003 0.000 0.248 122 G HA3 -0.110 3.851 3.960 0.003 0.000 0.248 122 G C 0.161 174.558 174.900 -0.838 0.000 0.979 122 G CA 0.464 45.237 45.100 -0.544 0.000 0.650 122 G HN 1.359 nan 8.290 nan 0.000 0.529 123 F N -0.158 119.822 119.950 0.049 0.000 2.588 123 F HA 0.611 5.139 4.527 0.003 0.000 0.310 123 F C 0.356 176.203 175.800 0.079 0.000 1.082 123 F CA -1.174 56.861 58.000 0.059 0.000 0.929 123 F CB 1.676 40.701 39.000 0.042 0.000 1.254 123 F HN -0.168 nan 8.300 nan 0.000 0.455 124 K N 1.987 122.591 120.400 0.341 0.000 2.234 124 K HA 0.566 4.888 4.320 0.003 0.000 0.282 124 K C -0.730 175.975 176.600 0.176 0.000 1.039 124 K CA -0.699 55.766 56.287 0.296 0.000 0.928 124 K CB 1.114 33.883 32.500 0.447 0.000 1.039 124 K HN 0.440 nan 8.250 nan 0.000 0.470 125 R N 2.107 122.528 120.500 -0.131 0.000 2.514 125 R HA 0.405 4.747 4.340 0.003 0.000 0.301 125 R C -1.202 174.782 176.300 -0.526 0.000 0.962 125 R CA -0.433 55.541 56.100 -0.209 0.000 0.882 125 R CB 0.729 30.905 30.300 -0.206 0.000 1.143 125 R HN 0.463 nan 8.270 nan 0.000 0.452 126 Y N 0.156 120.161 120.300 -0.492 0.000 2.545 126 Y HA 0.569 5.120 4.550 0.003 0.000 0.348 126 Y C -0.444 174.903 175.900 -0.923 0.000 1.002 126 Y CA -1.044 56.636 58.100 -0.699 0.000 1.039 126 Y CB 1.968 39.964 38.460 -0.775 0.000 1.271 126 Y HN 0.158 nan 8.280 nan 0.000 0.467 127 V N 2.451 122.034 119.914 -0.551 0.000 2.513 127 V HA 0.507 4.629 4.120 0.003 0.000 0.299 127 V C -0.846 175.056 176.094 -0.320 0.000 1.035 127 V CA -0.742 61.214 62.300 -0.574 0.000 0.889 127 V CB 1.709 32.926 31.823 -1.009 0.000 0.988 127 V HN 0.753 nan 8.190 nan 0.000 0.440 128 Q N 5.891 125.634 119.800 -0.096 0.000 2.271 128 Q HA 0.473 4.815 4.340 0.003 0.000 0.268 128 Q C -2.909 173.194 176.000 0.171 0.000 1.021 128 Q CA -1.789 54.083 55.803 0.115 0.000 0.802 128 Q CB 3.629 32.547 28.738 0.300 0.000 1.282 128 Q HN 0.486 nan 8.270 nan 0.000 0.431 129 P HA 0.254 nan 4.420 nan 0.000 0.285 129 P C -1.281 175.733 177.300 -0.477 0.000 1.259 129 P CA -0.205 62.577 63.100 -0.530 0.000 0.794 129 P CB 0.327 31.492 31.700 -0.891 0.000 0.940 130 F N 0.430 120.078 119.950 -0.503 0.000 2.551 130 F HA 0.661 5.190 4.527 0.003 0.000 0.316 130 F C 0.170 175.792 175.800 -0.297 0.000 1.089 130 F CA -1.806 56.008 58.000 -0.310 0.000 0.915 130 F CB 1.489 40.404 39.000 -0.143 0.000 1.186 130 F HN 0.158 nan 8.300 nan 0.000 0.456 131 R N 1.859 122.356 120.500 -0.005 0.000 2.543 131 R HA 0.360 4.701 4.340 0.003 0.000 0.277 131 R C -0.066 176.313 176.300 0.132 0.000 1.074 131 R CA 0.110 56.249 56.100 0.064 0.000 1.076 131 R CB 0.843 31.214 30.300 0.117 0.000 0.993 131 R HN 1.014 nan 8.270 nan 0.000 0.459 132 T N 0.729 115.301 114.554 0.029 0.000 2.874 132 T HA 0.322 4.674 4.350 0.003 0.000 0.281 132 T C -0.042 174.678 174.700 0.033 0.000 0.994 132 T CA -0.808 61.318 62.100 0.044 0.000 1.015 132 T CB 1.121 69.946 68.868 -0.072 0.000 1.028 132 T HN 0.675 nan 8.240 nan 0.000 0.523 138 E N 1.966 122.173 120.200 0.010 0.000 2.216 138 E HA 0.454 4.806 4.350 0.003 0.000 0.260 138 E C -0.871 175.660 176.600 -0.116 0.000 0.880 138 E CA -0.709 55.703 56.400 0.020 0.000 0.765 138 E CB 1.925 31.709 29.700 0.140 0.000 1.174 138 E HN 0.530 nan 8.360 nan 0.000 0.417 139 V N 1.077 120.925 119.914 -0.111 0.000 2.434 139 V HA 0.173 4.295 4.120 0.003 0.000 0.281 139 V C 0.028 175.868 176.094 -0.423 0.000 1.005 139 V CA -0.084 62.097 62.300 -0.199 0.000 1.089 139 V CB 0.247 31.966 31.823 -0.173 0.000 0.978 139 V HN 0.461 nan 8.190 nan 0.000 0.474 140 S N 5.237 120.700 115.700 -0.395 0.000 2.532 140 S HA 0.780 5.252 4.470 0.003 0.000 0.301 140 S C -0.647 173.854 174.600 -0.166 0.000 1.083 140 S CA -0.427 57.495 58.200 -0.465 0.000 1.025 140 S CB 1.470 64.386 63.200 -0.473 0.000 1.056 140 S HN 0.662 nan 8.310 nan 0.000 0.494 141 F N 0.506 120.223 119.950 -0.387 0.000 2.546 141 F HA 0.667 5.195 4.527 0.003 0.000 0.320 141 F C 0.898 176.176 175.800 -0.870 0.000 1.076 141 F CA -1.030 56.586 58.000 -0.640 0.000 0.928 141 F CB 2.196 40.763 39.000 -0.722 0.000 1.189 141 F HN 0.713 nan 8.300 nan 0.000 0.465 142 G N 0.897 108.950 108.800 -1.246 0.000 2.597 142 G HA2 0.634 4.596 3.960 0.003 0.000 0.317 142 G HA3 0.634 4.596 3.960 0.003 0.000 0.317 142 G C -2.310 171.624 174.900 -1.610 0.000 1.230 142 G CA -0.464 43.768 45.100 -1.448 0.000 0.996 142 G HN 0.550 nan 8.290 nan 0.000 0.490 143 Y N -1.096 118.813 120.300 -0.651 0.000 2.524 143 Y HA 0.454 5.005 4.550 0.003 0.000 0.347 143 Y C -0.219 175.548 175.900 -0.221 0.000 1.005 143 Y CA -0.985 56.897 58.100 -0.364 0.000 1.025 143 Y CB 2.632 40.956 38.460 -0.228 0.000 1.275 143 Y HN 0.395 nan 8.280 nan 0.000 0.460 144 H N 3.007 122.217 119.070 0.233 0.000 2.495 144 H HA 0.538 5.096 4.556 0.003 0.000 0.348 144 H C -1.003 174.300 175.328 -0.042 0.000 1.113 144 H CA -0.706 55.430 56.048 0.147 0.000 1.195 144 H CB 2.215 32.145 29.762 0.281 0.000 1.521 144 H HN 0.541 nan 8.280 nan 0.000 0.509 145 I N 5.273 125.872 120.570 0.048 0.000 2.382 145 I HA 0.151 4.323 4.170 0.003 0.000 0.285 145 I C -0.677 175.415 176.117 -0.042 0.000 1.007 145 I CA -0.652 60.562 61.300 -0.144 0.000 1.142 145 I CB 0.367 38.278 38.000 -0.147 0.000 1.289 145 I HN 0.304 nan 8.210 nan 0.000 0.453 146 F N 4.007 123.945 119.950 -0.019 0.000 2.631 146 F HA 0.744 5.272 4.527 0.003 0.000 0.328 146 F C -0.574 175.190 175.800 -0.059 0.000 1.067 146 F CA -1.282 56.682 58.000 -0.059 0.000 0.969 146 F CB 0.940 39.875 39.000 -0.108 0.000 1.332 146 F HN 0.238 nan 8.300 nan 0.000 0.490 147 E N 0.749 121.087 120.200 0.230 0.000 2.212 147 E HA 0.538 4.889 4.350 0.003 0.000 0.268 147 E C -1.475 175.140 176.600 0.025 0.000 0.902 147 E CA -1.259 55.204 56.400 0.105 0.000 0.779 147 E CB 2.929 32.563 29.700 -0.109 0.000 1.172 147 E HN 0.478 nan 8.360 nan 0.000 0.409 148 V N 3.979 123.963 119.914 0.117 0.000 2.368 148 V HA 0.288 4.410 4.120 0.003 0.000 0.266 148 V C 0.214 176.304 176.094 -0.007 0.000 1.045 148 V CA -0.069 62.244 62.300 0.022 0.000 0.899 148 V CB 0.234 32.153 31.823 0.160 0.000 1.006 148 V HN 0.535 nan 8.190 nan 0.000 0.470 149 R N 4.130 124.442 120.500 -0.312 0.000 2.888 149 R HA 0.692 5.034 4.340 0.003 0.000 0.266 149 R C -0.777 175.453 176.300 -0.118 0.000 1.020 149 R CA -1.087 54.853 56.100 -0.266 0.000 0.963 149 R CB 2.587 32.479 30.300 -0.680 0.000 1.197 149 R HN 0.529 nan 8.270 nan 0.000 0.481 150 R N 1.565 122.156 120.500 0.153 0.000 2.337 150 R HA 0.218 4.560 4.340 0.003 0.000 0.319 150 R C -0.301 176.190 176.300 0.319 0.000 0.954 150 R CA -0.864 55.363 56.100 0.212 0.000 0.840 150 R CB 1.672 32.043 30.300 0.118 0.000 1.164 150 R HN 0.283 nan 8.270 nan 0.000 0.472 176 V N 2.174 121.975 119.914 -0.188 0.000 2.427 176 V HA -0.073 4.049 4.120 0.003 0.000 0.248 176 V C 1.555 177.438 176.094 -0.351 0.000 1.051 176 V CA 2.662 64.873 62.300 -0.149 0.000 1.048 176 V CB -0.143 31.605 31.823 -0.125 0.000 0.666 176 V HN 0.933 nan 8.190 nan 0.000 0.456 177 T N -2.890 111.086 114.554 -0.962 0.000 3.865 177 T HA -0.046 4.306 4.350 0.003 0.000 0.335 177 T C -0.209 173.863 174.700 -1.048 0.000 0.914 177 T CA 0.604 61.918 62.100 -1.311 0.000 1.194 177 T CB -0.545 68.117 68.868 -0.343 0.000 1.003 177 T HN 0.550 nan 8.240 nan 0.000 0.618 178 E N 1.736 121.638 120.200 -0.497 0.000 7.441 178 E HA -0.096 4.256 4.350 0.003 0.000 0.202 178 E C -0.467 176.120 176.600 -0.022 0.000 0.906 178 E CA 0.697 56.965 56.400 -0.220 0.000 1.664 178 E CB -0.750 28.842 29.700 -0.181 0.000 0.899 178 E HN 0.800 nan 8.360 nan 0.000 0.266 179 E N 3.795 123.998 120.200 0.006 0.000 2.371 179 E HA 0.554 4.906 4.350 0.003 0.000 0.257 179 E C -0.315 176.381 176.600 0.159 0.000 1.134 179 E CA -0.213 56.234 56.400 0.077 0.000 0.919 179 E CB 0.863 30.582 29.700 0.032 0.000 1.025 179 E HN 0.457 nan 8.360 nan 0.000 0.438 180 Y N -1.788 118.517 120.300 0.008 0.000 2.641 180 Y HA 0.368 4.920 4.550 0.003 0.000 0.333 180 Y C -1.756 174.203 175.900 0.099 0.000 1.174 180 Y CA -1.352 56.728 58.100 -0.034 0.000 1.057 180 Y CB 0.763 39.186 38.460 -0.061 0.000 1.322 180 Y HN 0.496 nan 8.280 nan 0.000 0.457 181 H N 2.206 121.157 119.070 -0.199 0.000 2.604 181 H HA 0.365 4.923 4.556 0.003 0.000 0.306 181 H C -0.767 174.464 175.328 -0.162 0.000 1.075 181 H CA -0.999 54.832 56.048 -0.363 0.000 1.357 181 H CB 1.459 30.820 29.762 -0.668 0.000 1.426 181 H HN 0.597 nan 8.280 nan 0.000 0.470 182 K N 3.656 124.005 120.400 -0.086 0.000 2.268 182 K HA 0.155 4.477 4.320 0.003 0.000 0.276 182 K C -0.442 176.209 176.600 0.085 0.000 1.080 182 K CA -0.609 55.692 56.287 0.023 0.000 0.910 182 K CB 0.296 32.743 32.500 -0.088 0.000 1.163 182 K HN 0.475 nan 8.250 nan 0.000 0.465 183 K N 3.505 123.957 120.400 0.088 0.000 2.294 183 K HA 0.028 4.350 4.320 0.003 0.000 0.288 183 K C 0.773 177.418 176.600 0.074 0.000 1.072 183 K CA -0.344 56.001 56.287 0.097 0.000 0.960 183 K CB 0.858 33.376 32.500 0.029 0.000 1.043 183 K HN 0.393 nan 8.250 nan 0.000 0.455 184 V N 4.176 124.131 119.914 0.069 0.000 2.649 184 V HA 0.031 4.153 4.120 0.003 0.000 0.248 184 V C 0.588 176.676 176.094 -0.010 0.000 1.054 184 V CA 0.814 63.135 62.300 0.036 0.000 1.073 184 V CB -0.123 31.725 31.823 0.041 0.000 0.699 184 V HN 0.616 nan 8.190 nan 0.000 0.463 185 L N -1.370 119.832 121.223 -0.036 0.000 2.556 185 L HA 0.545 4.887 4.340 0.003 0.000 0.257 185 L C -1.440 175.410 176.870 -0.034 0.000 0.955 185 L CA -0.138 54.631 54.840 -0.118 0.000 0.850 185 L CB 2.583 44.407 42.059 -0.391 0.000 1.398 185 L HN -0.077 nan 8.230 nan 0.000 0.412 186 T N 4.727 119.250 114.554 -0.051 0.000 3.031 186 T HA 0.464 4.816 4.350 0.003 0.000 0.305 186 T C -1.037 173.599 174.700 -0.108 0.000 0.985 186 T CA -0.154 61.940 62.100 -0.010 0.000 1.008 186 T CB 1.202 70.145 68.868 0.125 0.000 1.005 186 T HN 0.503 nan 8.240 nan 0.000 0.444 187 I N 3.187 123.627 120.570 -0.216 0.000 2.377 187 I HA 0.388 4.560 4.170 0.003 0.000 0.293 187 I C 1.352 177.406 176.117 -0.106 0.000 0.987 187 I CA -0.286 60.869 61.300 -0.242 0.000 1.185 187 I CB 1.559 39.212 38.000 -0.579 0.000 1.341 187 I HN 0.707 nan 8.210 nan 0.000 0.455 188 S N 5.290 120.967 115.700 -0.038 0.000 2.406 188 S HA 0.307 4.779 4.470 0.003 0.000 0.224 188 S C 1.084 175.599 174.600 -0.142 0.000 1.030 188 S CA 0.422 58.568 58.200 -0.090 0.000 0.958 188 S CB -0.503 62.443 63.200 -0.423 0.000 0.811 188 S HN 1.397 nan 8.310 nan 0.000 0.489 189 G N 1.252 110.044 108.800 -0.012 0.000 2.750 189 G HA2 -0.160 3.802 3.960 0.003 0.000 0.228 189 G HA3 -0.160 3.802 3.960 0.003 0.000 0.228 189 G C -1.305 173.505 174.900 -0.150 0.000 1.367 189 G CA -0.226 44.852 45.100 -0.036 0.000 0.871 189 G HN 0.424 nan 8.290 nan 0.000 0.560 190 D N 0.590 120.881 120.400 -0.181 0.000 2.417 190 D HA 0.547 5.189 4.640 0.003 0.000 0.250 190 D C 0.664 176.892 176.300 -0.120 0.000 1.166 190 D CA 1.550 55.460 54.000 -0.149 0.000 0.881 190 D CB 1.267 42.012 40.800 -0.091 0.000 1.164 190 D HN 0.906 nan 8.370 nan 0.000 0.467 191 S N 1.755 117.418 115.700 -0.061 0.000 2.663 191 S HA 0.451 4.923 4.470 0.003 0.000 0.264 191 S C -1.596 173.034 174.600 0.049 0.000 1.112 191 S CA -0.797 57.379 58.200 -0.040 0.000 0.823 191 S CB -0.032 63.132 63.200 -0.060 0.000 1.111 191 S HN 0.265 nan 8.310 nan 0.000 0.476 192 L N 1.890 123.155 121.223 0.071 0.000 2.400 192 L HA 0.768 5.110 4.340 0.003 0.000 0.264 192 L C 0.806 177.796 176.870 0.199 0.000 1.061 192 L CA -0.721 54.188 54.840 0.115 0.000 0.799 192 L CB 0.924 43.018 42.059 0.058 0.000 1.240 192 L HN 0.908 nan 8.230 nan 0.000 0.461 193 A N 1.906 124.822 122.820 0.159 0.000 2.550 193 A HA 0.131 4.453 4.320 0.003 0.000 0.263 193 A C -0.188 177.465 177.584 0.116 0.000 1.065 193 A CA -0.292 51.797 52.037 0.087 0.000 0.786 193 A CB -0.676 18.285 19.000 -0.066 0.000 0.985 193 A HN 0.381 nan 8.150 nan 0.000 0.518 194 L N 2.962 124.340 121.223 0.259 0.000 2.514 194 L HA 0.040 4.382 4.340 0.003 0.000 0.280 194 L C 0.396 177.283 176.870 0.028 0.000 1.223 194 L CA 0.497 55.420 54.840 0.139 0.000 0.864 194 L CB -0.140 42.018 42.059 0.165 0.000 1.118 194 L HN 0.600 nan 8.230 nan 0.000 0.494 195 D N 5.485 125.880 120.400 -0.008 0.000 2.458 195 D HA 0.028 4.670 4.640 0.003 0.000 0.243 195 D C -1.358 174.914 176.300 -0.046 0.000 1.146 195 D CA -1.145 52.837 54.000 -0.030 0.000 0.877 195 D CB 0.523 41.302 40.800 -0.035 0.000 1.176 195 D HN 0.347 nan 8.370 nan 0.000 0.461 196 P HA -0.190 nan 4.420 nan 0.000 0.218 196 P C 1.014 178.280 177.300 -0.056 0.000 1.147 196 P CA 1.102 64.174 63.100 -0.046 0.000 0.827 196 P CB 0.368 32.043 31.700 -0.041 0.000 0.778 197 E N -0.530 119.632 120.200 -0.063 0.000 2.106 197 E HA -0.191 4.161 4.350 0.003 0.000 0.192 197 E C 1.961 178.500 176.600 -0.102 0.000 0.984 197 E CA 1.073 57.428 56.400 -0.076 0.000 0.806 197 E CB -0.580 29.077 29.700 -0.071 0.000 0.750 197 E HN 0.332 nan 8.360 nan 0.000 0.458 198 E N 0.570 120.696 120.200 -0.123 0.000 2.150 198 E HA -0.031 4.321 4.350 0.003 0.000 0.193 198 E C 1.872 178.410 176.600 -0.104 0.000 0.985 198 E CA 0.642 56.933 56.400 -0.182 0.000 0.814 198 E CB -0.049 29.436 29.700 -0.359 0.000 0.752 198 E HN 0.226 nan 8.360 nan 0.000 0.466 199 I N -0.138 120.390 120.570 -0.070 0.000 3.228 199 I HA 0.017 4.188 4.170 0.003 0.000 0.279 199 I C 1.160 177.265 176.117 -0.020 0.000 1.221 199 I CA -0.182 61.112 61.300 -0.010 0.000 1.458 199 I CB 0.039 38.038 38.000 -0.001 0.000 1.105 199 I HN -0.047 nan 8.210 nan 0.000 0.445 200 R N 1.509 121.981 120.500 -0.047 0.000 2.537 200 R HA 0.042 4.384 4.340 0.003 0.000 0.281 200 R C 1.044 177.316 176.300 -0.045 0.000 0.988 200 R CA 1.326 57.399 56.100 -0.045 0.000 1.077 200 R CB 0.154 30.420 30.300 -0.056 0.000 0.932 200 R HN 0.410 nan 8.270 nan 0.000 0.409 201 G N 2.467 111.252 108.800 -0.026 0.000 2.175 201 G HA2 -0.279 3.683 3.960 0.003 0.000 0.244 201 G HA3 -0.279 3.683 3.960 0.003 0.000 0.244 201 G C 0.026 174.930 174.900 0.007 0.000 0.982 201 G CA 0.298 45.390 45.100 -0.014 0.000 0.641 201 G HN 0.729 nan 8.290 nan 0.000 0.527 202 T N 0.105 114.668 114.554 0.015 0.000 2.930 202 T HA 0.418 4.769 4.350 0.003 0.000 0.306 202 T C 1.071 175.791 174.700 0.033 0.000 1.045 202 T CA 0.580 62.703 62.100 0.037 0.000 1.134 202 T CB 2.155 71.055 68.868 0.054 0.000 0.961 202 T HN 0.373 nan 8.240 nan 0.000 0.545 203 E N 1.405 121.627 120.200 0.037 0.000 2.442 203 E HA 0.190 4.542 4.350 0.003 0.000 0.195 203 E C -0.035 176.590 176.600 0.040 0.000 1.030 203 E CA 0.130 56.553 56.400 0.039 0.000 0.869 203 E CB 0.280 30.006 29.700 0.044 0.000 0.857 203 E HN 0.516 nan 8.360 nan 0.000 0.505 204 L N 1.797 123.038 121.223 0.031 0.000 2.737 204 L HA 0.248 4.590 4.340 0.003 0.000 0.261 204 L C -1.940 174.938 176.870 0.013 0.000 0.949 204 L CA -0.724 54.133 54.840 0.028 0.000 0.952 204 L CB 1.650 43.724 42.059 0.025 0.000 1.337 204 L HN 0.053 nan 8.230 nan 0.000 0.430 205 L N 6.217 127.459 121.223 0.032 0.000 2.272 205 L HA 0.584 4.926 4.340 0.003 0.000 0.289 205 L C -0.815 176.087 176.870 0.053 0.000 1.032 205 L CA 0.100 54.968 54.840 0.047 0.000 0.810 205 L CB 1.314 43.416 42.059 0.072 0.000 1.205 205 L HN 0.419 nan 8.230 nan 0.000 0.422 206 I N 5.411 126.001 120.570 0.033 0.000 2.371 206 I HA 0.264 4.436 4.170 0.003 0.000 0.282 206 I C -0.831 175.419 176.117 0.222 0.000 1.031 206 I CA -0.486 60.843 61.300 0.049 0.000 1.180 206 I CB 0.613 38.527 38.000 -0.143 0.000 1.336 206 I HN 0.668 nan 8.210 nan 0.000 0.467 207 H N 4.744 123.926 119.070 0.188 0.000 2.469 207 H HA 0.268 4.826 4.556 0.003 0.000 0.342 207 H C -0.157 175.144 175.328 -0.045 0.000 1.115 207 H CA -0.563 55.556 56.048 0.118 0.000 1.204 207 H CB 1.671 31.443 29.762 0.016 0.000 1.492 207 H HN 0.621 nan 8.280 nan 0.000 0.499 208 E N 2.976 122.935 120.200 -0.402 0.000 2.418 208 E HA 0.063 4.415 4.350 0.003 0.000 0.261 208 E C -0.854 175.686 176.600 -0.100 0.000 1.070 208 E CA -0.071 55.947 56.400 -0.637 0.000 0.931 208 E CB 0.530 29.892 29.700 -0.563 0.000 0.954 208 E HN 0.557 nan 8.360 nan 0.000 0.439 209 C N 5.145 124.360 119.300 -0.141 0.000 3.173 209 C HA 0.247 4.709 4.460 0.003 0.000 0.209 209 C C 1.030 175.969 174.990 -0.086 0.000 1.229 209 C CA -0.056 58.931 59.018 -0.052 0.000 1.109 209 C CB -0.990 26.708 27.740 -0.071 0.000 1.833 209 C HN 0.919 nan 8.230 nan 0.000 0.626 210 T N 1.214 115.727 114.554 -0.068 0.000 2.595 210 T HA 0.021 4.373 4.350 0.003 0.000 0.264 210 T C 0.370 174.921 174.700 -0.248 0.000 1.058 210 T CA 1.615 63.569 62.100 -0.243 0.000 1.166 210 T CB -0.219 68.395 68.868 -0.424 0.000 0.863 210 T HN 0.541 nan 8.240 nan 0.000 0.415 211 F N 0.698 120.705 119.950 0.094 0.000 2.394 211 F HA 0.399 4.928 4.527 0.003 0.000 0.340 211 F C 1.028 176.662 175.800 -0.278 0.000 1.105 211 F CA -0.737 57.334 58.000 0.118 0.000 1.124 211 F CB 0.701 39.793 39.000 0.154 0.000 1.145 211 F HN -0.062 nan 8.300 nan 0.000 0.505 212 L N 1.456 122.182 121.223 -0.829 0.000 2.591 212 L HA 0.060 4.402 4.340 0.003 0.000 0.228 212 L C 0.275 176.971 176.870 -0.289 0.000 1.133 212 L CA 0.785 55.167 54.840 -0.762 0.000 0.880 212 L CB -0.058 41.229 42.059 -1.286 0.000 1.033 212 L HN 0.786 nan 8.230 nan 0.000 0.450 213 D N -1.279 119.088 120.400 -0.057 0.000 2.199 213 D HA 0.162 4.803 4.640 0.003 0.000 0.080 213 D C -0.355 175.976 176.300 0.052 0.000 1.443 213 D CA 0.169 54.188 54.000 0.031 0.000 1.224 213 D CB 0.252 41.086 40.800 0.057 0.000 2.664 213 D HN -0.072 nan 8.370 nan 0.000 0.198 214 A N 1.147 124.010 122.820 0.072 0.000 2.252 214 A HA 0.725 5.047 4.320 0.003 0.000 0.309 214 A C -0.014 177.400 177.584 -0.284 0.000 1.285 214 A CA -0.260 51.747 52.037 -0.051 0.000 0.900 214 A CB 0.711 19.702 19.000 -0.015 0.000 1.157 214 A HN 0.241 nan 8.150 nan 0.000 0.536 215 R N 1.217 121.398 120.500 -0.533 0.000 2.828 215 R HA 0.256 4.598 4.340 0.003 0.000 0.270 215 R C 0.206 176.106 176.300 -0.666 0.000 1.244 215 R CA -0.237 55.166 56.100 -1.163 0.000 1.143 215 R CB 0.179 30.061 30.300 -0.697 0.000 1.128 215 R HN 0.741 nan 8.270 nan 0.000 0.587 222 H N 0.081 119.268 119.070 0.196 0.000 2.676 222 H HA 0.799 5.357 4.556 0.003 0.000 0.352 222 H C -0.295 175.162 175.328 0.216 0.000 1.193 222 H CA -0.615 55.560 56.048 0.211 0.000 1.243 222 H CB 1.622 31.575 29.762 0.318 0.000 1.751 222 H HN 0.608 nan 8.280 nan 0.000 0.567 223 A N 0.619 123.623 122.820 0.307 0.000 2.286 223 A HA 0.636 4.958 4.320 0.003 0.000 0.286 223 A C -0.111 177.596 177.584 0.205 0.000 1.097 223 A CA -0.149 52.014 52.037 0.209 0.000 0.821 223 A CB 0.342 19.461 19.000 0.198 0.000 1.076 223 A HN 0.742 nan 8.150 nan 0.000 0.490 224 A N 0.792 123.680 122.820 0.113 0.000 2.312 224 A HA 0.559 4.881 4.320 0.003 0.000 0.328 224 A C 1.010 178.573 177.584 -0.035 0.000 1.158 224 A CA -0.377 51.700 52.037 0.067 0.000 0.821 224 A CB 0.353 19.381 19.000 0.046 0.000 1.170 224 A HN 1.276 nan 8.150 nan 0.000 0.490 225 I N 0.643 121.155 120.570 -0.097 0.000 2.151 225 I HA -0.269 3.902 4.170 0.003 0.000 0.243 225 I C 1.430 177.409 176.117 -0.231 0.000 1.080 225 I CA 2.358 63.538 61.300 -0.201 0.000 1.339 225 I CB -0.101 37.747 38.000 -0.254 0.000 1.039 225 I HN 0.793 nan 8.210 nan 0.000 0.409 226 D N 1.062 121.404 120.400 -0.096 0.000 2.133 226 D HA -0.274 4.368 4.640 0.003 0.000 0.192 226 D C 2.002 178.262 176.300 -0.067 0.000 1.001 226 D CA 1.921 55.917 54.000 -0.007 0.000 0.844 226 D CB -0.613 40.218 40.800 0.053 0.000 0.944 226 D HN 0.590 nan 8.370 nan 0.000 0.447 227 E N 0.331 120.489 120.200 -0.069 0.000 2.110 227 E HA -0.100 4.252 4.350 0.003 0.000 0.193 227 E C 2.319 178.834 176.600 -0.142 0.000 0.988 227 E CA 0.798 57.154 56.400 -0.074 0.000 0.804 227 E CB 0.031 29.708 29.700 -0.038 0.000 0.745 227 E HN 0.177 nan 8.360 nan 0.000 0.458 228 V N 1.218 121.000 119.914 -0.221 0.000 2.323 228 V HA -0.221 3.901 4.120 0.003 0.000 0.244 228 V C 2.281 178.196 176.094 -0.299 0.000 1.041 228 V CA 1.286 63.364 62.300 -0.371 0.000 1.025 228 V CB -0.380 31.166 31.823 -0.462 0.000 0.656 228 V HN 0.292 nan 8.190 nan 0.000 0.451 229 M N -0.115 119.311 119.600 -0.290 0.000 2.279 229 M HA -0.152 4.330 4.480 0.003 0.000 0.264 229 M C 2.149 178.378 176.300 -0.118 0.000 1.062 229 M CA 1.494 56.650 55.300 -0.240 0.000 1.099 229 M CB -1.092 31.273 32.600 -0.392 0.000 1.394 229 M HN 0.402 nan 8.290 nan 0.000 0.426 230 E N 0.498 120.640 120.200 -0.096 0.000 2.072 230 E HA -0.073 4.279 4.350 0.003 0.000 0.191 230 E C 2.008 178.572 176.600 -0.060 0.000 0.985 230 E CA 1.604 57.975 56.400 -0.050 0.000 0.801 230 E CB 0.034 29.712 29.700 -0.037 0.000 0.750 230 E HN 0.376 nan 8.360 nan 0.000 0.452 231 S N -0.522 115.124 115.700 -0.090 0.000 2.368 231 S HA -0.135 4.337 4.470 0.003 0.000 0.225 231 S C 2.107 176.664 174.600 -0.071 0.000 1.030 231 S CA 1.068 59.221 58.200 -0.079 0.000 0.999 231 S CB -0.405 62.734 63.200 -0.102 0.000 0.844 231 S HN 0.113 nan 8.310 nan 0.000 0.459 232 V N 2.495 122.354 119.914 -0.091 0.000 2.252 232 V HA -0.291 3.831 4.120 0.003 0.000 0.249 232 V C 2.372 178.444 176.094 -0.038 0.000 1.056 232 V CA 1.871 64.132 62.300 -0.064 0.000 1.022 232 V CB -0.650 31.127 31.823 -0.077 0.000 0.641 232 V HN 0.471 nan 8.190 nan 0.000 0.445 233 K N 0.180 120.561 120.400 -0.032 0.000 2.009 233 K HA -0.164 4.158 4.320 0.003 0.000 0.210 233 K C 2.305 178.894 176.600 -0.018 0.000 1.049 233 K CA 1.594 57.872 56.287 -0.015 0.000 0.929 233 K CB -0.529 31.968 32.500 -0.005 0.000 0.714 233 K HN 0.478 nan 8.250 nan 0.000 0.440 234 A N 1.323 124.128 122.820 -0.025 0.000 1.978 234 A HA -0.112 4.210 4.320 0.003 0.000 0.220 234 A C 2.217 179.784 177.584 -0.028 0.000 1.170 234 A CA 1.907 53.928 52.037 -0.026 0.000 0.636 234 A CB -0.491 18.491 19.000 -0.029 0.000 0.810 234 A HN 0.368 nan 8.150 nan 0.000 0.448 235 A N -1.947 120.856 122.820 -0.030 0.000 2.238 235 A HA 0.433 4.755 4.320 0.003 0.000 0.210 235 A C 1.734 179.305 177.584 -0.022 0.000 1.179 235 A CA 1.100 53.120 52.037 -0.029 0.000 0.827 235 A CB -0.791 18.191 19.000 -0.030 0.000 0.856 235 A HN 1.869 nan 8.150 nan 0.000 0.488 236 G N 0.050 108.839 108.800 -0.018 0.000 2.273 236 G HA2 -0.128 3.834 3.960 0.003 0.000 0.280 236 G HA3 -0.128 3.834 3.960 0.003 0.000 0.280 236 G C 0.308 175.205 174.900 -0.006 0.000 1.047 236 G CA 0.444 45.538 45.100 -0.011 0.000 0.869 236 G HN 1.689 nan 8.290 nan 0.000 0.502 237 V N -3.122 116.788 119.914 -0.005 0.000 2.649 237 V HA 0.798 4.920 4.120 0.003 0.000 0.292 237 V C 1.071 177.170 176.094 0.009 0.000 1.055 237 V CA -0.322 61.980 62.300 0.003 0.000 1.023 237 V CB 1.671 33.496 31.823 0.004 0.000 0.992 237 V HN 0.078 nan 8.190 nan 0.000 0.480 238 K N 1.737 122.148 120.400 0.017 0.000 2.354 238 K HA 0.338 4.660 4.320 0.003 0.000 0.194 238 K C 0.398 177.018 176.600 0.032 0.000 1.038 238 K CA 0.506 56.807 56.287 0.023 0.000 1.052 238 K CB 0.212 32.727 32.500 0.024 0.000 0.861 238 K HN 0.811 nan 8.250 nan 0.000 0.535 239 K N 0.553 120.974 120.400 0.035 0.000 2.482 239 K HA 0.461 4.783 4.320 0.003 0.000 0.251 239 K C -1.601 175.027 176.600 0.046 0.000 0.936 239 K CA -0.645 55.670 56.287 0.047 0.000 0.791 239 K CB 1.750 34.284 32.500 0.056 0.000 1.213 239 K HN -0.248 nan 8.250 nan 0.000 0.428 240 V N 5.146 125.090 119.914 0.050 0.000 2.808 240 V HA 0.489 4.611 4.120 0.003 0.000 0.308 240 V C -0.644 175.483 176.094 0.056 0.000 1.099 240 V CA -0.845 61.483 62.300 0.047 0.000 0.920 240 V CB 1.931 33.767 31.823 0.021 0.000 1.014 240 V HN 0.712 nan 8.190 nan 0.000 0.425 241 I N 4.899 125.496 120.570 0.045 0.000 2.362 241 I HA 0.412 4.584 4.170 0.003 0.000 0.289 241 I C -1.154 174.991 176.117 0.048 0.000 0.994 241 I CA -0.707 60.589 61.300 -0.007 0.000 1.158 241 I CB 1.765 39.695 38.000 -0.116 0.000 1.315 241 I HN 0.302 nan 8.210 nan 0.000 0.451 242 L N 8.107 129.362 121.223 0.053 0.000 2.289 242 L HA 0.466 4.807 4.340 0.003 0.000 0.285 242 L C -0.358 176.581 176.870 0.116 0.000 1.049 242 L CA -0.358 54.537 54.840 0.092 0.000 0.804 242 L CB 0.633 42.716 42.059 0.040 0.000 1.195 242 L HN 0.478 nan 8.230 nan 0.000 0.428 243 Y N -0.021 120.243 120.300 -0.061 0.000 2.805 243 Y HA 0.477 5.029 4.550 0.003 0.000 0.323 243 Y C 0.500 176.404 175.900 0.007 0.000 1.279 243 Y CA -1.222 56.825 58.100 -0.088 0.000 1.103 243 Y CB 0.768 39.144 38.460 -0.140 0.000 1.324 243 Y HN 0.658 nan 8.280 nan 0.000 0.498 244 H N 1.134 120.137 119.070 -0.112 0.000 2.748 244 H HA -0.122 4.436 4.556 0.003 0.000 0.322 244 H C -1.179 174.003 175.328 -0.243 0.000 1.208 244 H CA 0.553 56.464 56.048 -0.229 0.000 1.151 244 H CB -0.493 29.008 29.762 -0.435 0.000 1.505 244 H HN 0.536 nan 8.280 nan 0.000 0.429 245 I N 1.568 121.996 120.570 -0.238 0.000 2.472 245 I HA 0.058 4.230 4.170 0.003 0.000 0.290 245 I C 1.149 177.122 176.117 -0.240 0.000 1.016 245 I CA -0.072 61.110 61.300 -0.196 0.000 1.348 245 I CB 1.417 39.361 38.000 -0.094 0.000 1.417 245 I HN 0.187 nan 8.210 nan 0.000 0.521 246 S N 3.867 119.466 115.700 -0.170 0.000 2.531 246 S HA 0.065 4.537 4.470 0.003 0.000 0.279 246 S C 1.440 175.958 174.600 -0.137 0.000 1.305 246 S CA -0.415 57.660 58.200 -0.207 0.000 1.058 246 S CB 0.670 63.718 63.200 -0.255 0.000 0.899 246 S HN 0.674 nan 8.310 nan 0.000 0.493 247 T N 3.714 118.185 114.554 -0.139 0.000 2.778 247 T HA -0.227 4.125 4.350 0.003 0.000 0.269 247 T C 2.005 176.646 174.700 -0.098 0.000 1.050 247 T CA 1.617 63.658 62.100 -0.099 0.000 1.137 247 T CB -0.233 68.581 68.868 -0.090 0.000 0.860 247 T HN 0.756 nan 8.240 nan 0.000 0.468 248 R N 0.560 120.958 120.500 -0.169 0.000 2.070 248 R HA -0.085 4.256 4.340 0.003 0.000 0.233 248 R C 1.760 177.977 176.300 -0.137 0.000 1.137 248 R CA 1.490 57.471 56.100 -0.199 0.000 0.945 248 R CB -1.138 28.962 30.300 -0.333 0.000 0.845 248 R HN 0.303 nan 8.270 nan 0.000 0.430 249 Y N 1.710 121.973 120.300 -0.061 0.000 2.736 249 Y HA -0.110 4.442 4.550 0.003 0.000 0.298 249 Y C 2.040 177.899 175.900 -0.069 0.000 1.156 249 Y CA -0.246 57.818 58.100 -0.059 0.000 1.384 249 Y CB -0.503 37.912 38.460 -0.076 0.000 0.976 249 Y HN 0.073 nan 8.280 nan 0.000 0.556 250 I N 0.542 121.148 120.570 0.059 0.000 2.352 250 I HA -0.445 3.727 4.170 0.003 0.000 0.214 250 I C 2.312 178.441 176.117 0.021 0.000 0.961 250 I CA 1.776 63.091 61.300 0.025 0.000 1.290 250 I CB -1.243 36.764 38.000 0.013 0.000 0.997 250 I HN 0.237 nan 8.210 nan 0.000 0.375 251 R N -0.007 120.508 120.500 0.025 0.000 2.154 251 R HA -0.266 4.076 4.340 0.003 0.000 0.248 251 R C 2.085 178.397 176.300 0.021 0.000 1.155 251 R CA 1.756 57.871 56.100 0.024 0.000 0.979 251 R CB -0.472 29.841 30.300 0.022 0.000 0.869 251 R HN 0.501 nan 8.270 nan 0.000 0.452 252 Q N 0.829 120.652 119.800 0.038 0.000 2.187 252 Q HA -0.048 4.294 4.340 0.003 0.000 0.199 252 Q C 1.946 177.941 176.000 -0.009 0.000 0.957 252 Q CA 0.904 56.729 55.803 0.037 0.000 0.857 252 Q CB -0.115 28.681 28.738 0.097 0.000 0.929 252 Q HN 0.242 nan 8.270 nan 0.000 0.453 253 L N 0.622 121.822 121.223 -0.037 0.000 1.955 253 L HA -0.192 4.150 4.340 0.003 0.000 0.213 253 L C 2.014 178.762 176.870 -0.203 0.000 1.072 253 L CA 1.993 56.739 54.840 -0.157 0.000 0.755 253 L CB -0.918 41.007 42.059 -0.224 0.000 0.888 253 L HN 0.283 nan 8.230 nan 0.000 0.432 254 K N -0.034 120.274 120.400 -0.152 0.000 2.304 254 K HA -0.161 4.161 4.320 0.003 0.000 0.204 254 K C 1.924 178.513 176.600 -0.018 0.000 1.044 254 K CA 1.655 57.906 56.287 -0.060 0.000 0.932 254 K CB 0.007 32.533 32.500 0.043 0.000 0.735 254 K HN 0.467 nan 8.250 nan 0.000 0.468 255 S N -0.473 115.212 115.700 -0.025 0.000 2.427 255 S HA -0.027 4.445 4.470 0.003 0.000 0.224 255 S C 2.011 176.606 174.600 -0.010 0.000 1.047 255 S CA 0.678 58.874 58.200 -0.007 0.000 0.953 255 S CB -0.043 63.154 63.200 -0.004 0.000 0.824 255 S HN 0.052 nan 8.310 nan 0.000 0.502 256 V N 3.055 122.959 119.914 -0.017 0.000 2.407 256 V HA -0.154 3.968 4.120 0.003 0.000 0.248 256 V C 2.184 178.343 176.094 0.108 0.000 1.055 256 V CA 1.195 63.511 62.300 0.027 0.000 1.049 256 V CB -0.840 31.007 31.823 0.040 0.000 0.662 256 V HN 0.385 nan 8.190 nan 0.000 0.455 257 I N 0.305 120.902 120.570 0.046 0.000 2.113 257 I HA -0.199 3.973 4.170 0.003 0.000 0.238 257 I C 2.464 178.650 176.117 0.115 0.000 1.070 257 I CA 1.632 62.989 61.300 0.096 0.000 1.332 257 I CB -1.346 36.679 38.000 0.042 0.000 1.044 257 I HN 0.340 nan 8.210 nan 0.000 0.402 258 K N 0.646 121.092 120.400 0.076 0.000 2.173 258 K HA -0.255 4.067 4.320 0.003 0.000 0.207 258 K C 2.107 178.729 176.600 0.036 0.000 1.046 258 K CA 1.519 57.843 56.287 0.062 0.000 0.929 258 K CB -0.150 32.377 32.500 0.045 0.000 0.720 258 K HN 0.301 nan 8.250 nan 0.000 0.453 259 K N 0.406 120.810 120.400 0.007 0.000 1.973 259 K HA -0.172 4.150 4.320 0.003 0.000 0.210 259 K C 2.043 178.592 176.600 -0.085 0.000 1.045 259 K CA 1.521 57.763 56.287 -0.075 0.000 0.937 259 K CB -0.262 32.143 32.500 -0.158 0.000 0.721 259 K HN 0.057 nan 8.250 nan 0.000 0.438 260 Y N 0.957 121.248 120.300 -0.015 0.000 2.151 260 Y HA -0.212 4.340 4.550 0.003 0.000 0.284 260 Y C 2.442 178.343 175.900 0.001 0.000 1.166 260 Y CA 1.673 59.766 58.100 -0.013 0.000 1.163 260 Y CB -0.063 38.385 38.460 -0.021 0.000 0.974 260 Y HN 0.120 nan 8.280 nan 0.000 0.511 261 R N 0.176 120.777 120.500 0.168 0.000 2.170 261 R HA -0.208 4.133 4.340 0.003 0.000 0.242 261 R C 1.588 177.930 176.300 0.071 0.000 1.145 261 R CA 1.793 57.960 56.100 0.111 0.000 0.984 261 R CB -0.270 30.089 30.300 0.098 0.000 0.869 261 R HN 0.556 nan 8.270 nan 0.000 0.455 262 E N -0.383 119.844 120.200 0.045 0.000 2.447 262 E HA -0.056 4.296 4.350 0.003 0.000 0.195 262 E C 1.041 177.645 176.600 0.007 0.000 1.028 262 E CA 0.284 56.695 56.400 0.018 0.000 0.876 262 E CB 0.396 30.097 29.700 0.001 0.000 0.885 262 E HN 0.420 nan 8.360 nan 0.000 0.500 263 E N 0.172 120.377 120.200 0.009 0.000 2.447 263 E HA 0.124 4.476 4.350 0.003 0.000 0.195 263 E C 0.210 176.834 176.600 0.039 0.000 1.028 263 E CA 0.386 56.786 56.400 0.001 0.000 0.876 263 E CB 0.413 30.086 29.700 -0.045 0.000 0.885 263 E HN 0.125 nan 8.360 nan 0.000 0.500 264 M N 1.258 120.894 119.600 0.060 0.000 2.151 264 M HA 0.169 4.651 4.480 0.003 0.000 0.229 264 M C -2.292 174.038 176.300 0.049 0.000 1.029 264 M CA -1.115 54.218 55.300 0.056 0.000 0.765 264 M CB 1.999 34.644 32.600 0.074 0.000 1.969 264 M HN -0.179 nan 8.290 nan 0.000 0.352 265 P HA -0.046 nan 4.420 nan 0.000 0.244 265 P C 0.165 177.483 177.300 0.030 0.000 1.211 265 P CA 1.175 64.294 63.100 0.032 0.000 0.760 265 P CB 0.332 32.046 31.700 0.023 0.000 0.961 266 D N -1.046 119.372 120.400 0.030 0.000 2.479 266 D HA 0.057 4.699 4.640 0.003 0.000 0.216 266 D C 0.050 176.368 176.300 0.030 0.000 1.110 266 D CA 0.207 54.223 54.000 0.026 0.000 0.841 266 D CB 0.495 41.307 40.800 0.020 0.000 1.040 266 D HN -0.145 nan 8.370 nan 0.000 0.505 267 V N 1.687 121.622 119.914 0.035 0.000 2.439 267 V HA 0.268 4.390 4.120 0.003 0.000 0.282 267 V C 0.140 176.262 176.094 0.048 0.000 1.039 267 V CA -0.791 61.531 62.300 0.037 0.000 0.913 267 V CB 1.531 33.374 31.823 0.033 0.000 0.983 267 V HN 0.032 nan 8.190 nan 0.000 0.460 268 E N 5.131 125.361 120.200 0.049 0.000 2.130 268 E HA 0.444 4.796 4.350 0.003 0.000 0.284 268 E C -1.029 175.613 176.600 0.070 0.000 1.018 268 E CA -0.393 56.044 56.400 0.062 0.000 0.817 268 E CB 0.723 30.459 29.700 0.061 0.000 1.078 268 E HN 0.633 nan 8.360 nan 0.000 0.396 269 I N 6.429 127.050 120.570 0.086 0.000 2.354 269 I HA 0.325 4.497 4.170 0.003 0.000 0.292 269 I C -0.291 175.914 176.117 0.147 0.000 0.989 269 I CA -0.619 60.740 61.300 0.098 0.000 1.188 269 I CB 0.904 38.959 38.000 0.092 0.000 1.342 269 I HN 0.456 nan 8.210 nan 0.000 0.457 270 L N 6.435 127.749 121.223 0.152 0.000 2.257 270 L HA 0.661 5.003 4.340 0.003 0.000 0.257 270 L C -1.206 175.777 176.870 0.188 0.000 1.033 270 L CA -1.046 53.899 54.840 0.175 0.000 0.835 270 L CB 2.202 44.384 42.059 0.205 0.000 1.398 270 L HN 0.524 nan 8.230 nan 0.000 0.429 271 Y N -1.521 118.800 120.300 0.034 0.000 2.609 271 Y HA 0.664 5.216 4.550 0.003 0.000 0.336 271 Y C -1.284 174.513 175.900 -0.172 0.000 1.129 271 Y CA -1.382 56.660 58.100 -0.097 0.000 1.040 271 Y CB 1.546 39.988 38.460 -0.031 0.000 1.310 271 Y HN 0.331 nan 8.280 nan 0.000 0.460 272 M N 3.345 122.875 119.600 -0.116 0.000 2.061 272 M HA 0.193 4.675 4.480 0.003 0.000 0.346 272 M C -0.947 175.395 176.300 0.070 0.000 1.112 272 M CA -0.354 54.845 55.300 -0.170 0.000 1.021 272 M CB 0.850 33.257 32.600 -0.321 0.000 1.530 272 M HN 0.683 nan 8.290 nan 0.000 0.437 273 D N 5.655 126.134 120.400 0.133 0.000 2.371 273 D HA 0.127 4.769 4.640 0.003 0.000 0.256 273 D C -1.807 174.486 176.300 -0.012 0.000 1.193 273 D CA -1.647 52.452 54.000 0.164 0.000 0.881 273 D CB 1.539 42.458 40.800 0.198 0.000 1.143 273 D HN 0.272 nan 8.370 nan 0.000 0.473 274 P HA -0.098 nan 4.420 nan 0.000 0.224 274 P C 0.528 177.780 177.300 -0.080 0.000 1.142 274 P CA 1.037 64.018 63.100 -0.199 0.000 0.778 274 P CB 0.217 31.837 31.700 -0.132 0.000 0.764 275 R N -1.378 119.147 120.500 0.042 0.000 2.397 275 R HA 0.231 4.573 4.340 0.003 0.000 0.241 275 R C 0.180 176.608 176.300 0.214 0.000 0.914 275 R CA 0.200 56.382 56.100 0.136 0.000 1.071 275 R CB 0.339 30.684 30.300 0.075 0.000 1.116 275 R HN 0.233 nan 8.270 nan 0.000 0.524 276 K N -0.222 120.319 120.400 0.234 0.000 2.532 276 K HA 0.316 4.638 4.320 0.003 0.000 0.265 276 K C -0.989 175.794 176.600 0.305 0.000 0.948 276 K CA -0.864 55.566 56.287 0.238 0.000 0.842 276 K CB 2.682 35.263 32.500 0.135 0.000 1.392 276 K HN -0.261 nan 8.250 nan 0.000 0.436 277 V N 2.175 122.253 119.914 0.273 0.000 2.655 277 V HA 0.072 4.194 4.120 0.003 0.000 0.300 277 V C -0.322 175.877 176.094 0.176 0.000 1.044 277 V CA 0.072 62.520 62.300 0.246 0.000 1.095 277 V CB -0.085 31.854 31.823 0.195 0.000 0.952 277 V HN 0.575 nan 8.190 nan 0.000 0.485 278 F N 4.759 124.697 119.950 -0.019 0.000 2.404 278 F HA 0.587 5.115 4.527 0.003 0.000 0.339 278 F C 0.138 175.933 175.800 -0.008 0.000 1.105 278 F CA -0.219 57.754 58.000 -0.046 0.000 1.087 278 F CB 0.970 39.915 39.000 -0.091 0.000 1.143 278 F HN 0.566 nan 8.300 nan 0.000 0.491 279 E N 7.000 126.749 120.200 -0.752 0.000 2.308 279 E HA 0.447 4.799 4.350 0.003 0.000 0.275 279 E C -1.432 174.760 176.600 -0.680 0.000 0.890 279 E CA -0.798 55.304 56.400 -0.497 0.000 0.754 279 E CB 2.183 31.766 29.700 -0.195 0.000 1.207 279 E HN 0.846 nan 8.360 nan 0.000 0.426 280 M N 0.000 119.391 119.600 -0.349 0.000 2.572 280 M HA 0.000 4.482 4.480 0.003 0.000 0.227 280 M CA 0.000 55.173 55.300 -0.212 0.000 0.988 280 M CB 0.000 32.536 32.600 -0.107 0.000 1.302 280 M HN 0.000 nan 8.290 nan 0.000 0.411