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 2wjz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRIGIISVGP GNIMNLYRGV KRASENFEDV SIELVESPRX XXYDLLFIPG DATA SEQUENCE VXHFGEGMRR LRENDLIDFV RKHVEDERYV VGVCLGMQLL FEESEXAPGV DATA SEQUENCE KGLSLIEGNV VKLRSRRLPH MGWNEVIFKD TFPNGYYAFV HTYRAVCEEE DATA SEQUENCE HVLGTTEYDG EIFPSAVRKG RILGFQFHPE ASSKIGRKLL EKVIECSL 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 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 R N 4.078 124.648 120.500 0.117 0.000 2.207 2 R HA 0.745 5.085 4.340 0.000 0.000 0.334 2 R C -0.882 175.575 176.300 0.262 0.000 1.013 2 R CA -0.266 55.963 56.100 0.215 0.000 0.858 2 R CB 0.888 31.334 30.300 0.243 0.000 1.094 2 R HN 0.733 nan 8.270 nan 0.000 0.457 3 I N 2.068 122.753 120.570 0.193 0.000 2.377 3 I HA 0.382 4.552 4.170 0.000 0.000 0.293 3 I C 0.602 176.648 176.117 -0.118 0.000 0.987 3 I CA -0.636 60.708 61.300 0.072 0.000 1.185 3 I CB 2.094 40.138 38.000 0.074 0.000 1.341 3 I HN 0.624 nan 8.210 nan 0.000 0.455 4 G N 6.965 115.494 108.800 -0.452 0.000 2.544 4 G HA2 0.734 4.694 3.960 0.000 0.000 0.313 4 G HA3 0.734 4.694 3.960 0.000 0.000 0.313 4 G C -0.901 173.834 174.900 -0.274 0.000 1.316 4 G CA -0.398 44.159 45.100 -0.906 0.000 0.944 4 G HN 0.493 nan 8.290 nan 0.000 0.489 5 I N 2.907 123.410 120.570 -0.110 0.000 2.382 5 I HA 0.267 4.437 4.170 0.000 0.000 0.286 5 I C 0.049 176.169 176.117 0.006 0.000 1.002 5 I CA -0.675 60.648 61.300 0.038 0.000 1.135 5 I CB 2.009 40.046 38.000 0.063 0.000 1.288 5 I HN 0.290 nan 8.210 nan 0.000 0.448 6 I N 5.595 126.179 120.570 0.023 0.000 2.671 6 I HA -0.077 4.093 4.170 0.000 0.000 0.285 6 I C 1.283 177.409 176.117 0.015 0.000 1.148 6 I CA 0.555 61.871 61.300 0.026 0.000 1.386 6 I CB 0.640 38.663 38.000 0.038 0.000 1.406 6 I HN 0.719 nan 8.210 nan 0.000 0.540 7 S N 4.432 120.136 115.700 0.006 0.000 2.572 7 S HA 0.022 4.492 4.470 0.000 0.000 0.228 7 S C 1.273 175.868 174.600 -0.008 0.000 0.963 7 S CA -0.018 58.179 58.200 -0.005 0.000 0.939 7 S CB 0.076 63.266 63.200 -0.017 0.000 0.804 7 S HN 0.651 nan 8.310 nan 0.000 0.480 8 V N -1.142 118.769 119.914 -0.004 0.000 3.052 8 V HA 0.577 4.697 4.120 0.000 0.000 0.254 8 V C 1.130 177.220 176.094 -0.007 0.000 1.100 8 V CA 0.633 62.929 62.300 -0.007 0.000 1.112 8 V CB -1.109 30.710 31.823 -0.005 0.000 0.738 8 V HN 0.944 nan 8.190 nan 0.000 0.469 9 G N 0.396 109.192 108.800 -0.006 0.000 2.592 9 G HA2 0.003 3.963 3.960 0.000 0.000 0.684 9 G HA3 0.003 3.963 3.960 0.000 0.000 0.684 9 G C -3.172 171.724 174.900 -0.006 0.000 1.291 9 G CA -0.354 44.744 45.100 -0.002 0.000 0.891 9 G HN 0.545 nan 8.290 nan 0.000 0.544 10 P HA 0.752 nan 4.420 nan 0.000 0.304 10 P C 0.641 177.954 177.300 0.022 0.000 1.310 10 P CA 0.881 63.989 63.100 0.015 0.000 0.796 10 P CB 1.440 33.157 31.700 0.028 0.000 1.297 11 G N -0.098 108.719 108.800 0.027 0.000 2.566 11 G HA2 -0.150 3.810 3.960 0.000 0.000 0.599 11 G HA3 -0.150 3.810 3.960 0.000 0.000 0.599 11 G C -0.873 174.041 174.900 0.023 0.000 1.292 11 G CA -0.710 44.411 45.100 0.035 0.000 0.922 11 G HN 0.797 nan 8.290 nan 0.000 0.514 12 N N 0.132 118.847 118.700 0.026 0.000 2.408 12 N HA 0.442 5.183 4.740 0.000 0.000 0.257 12 N C 1.379 176.903 175.510 0.023 0.000 1.064 12 N CA 0.657 53.717 53.050 0.017 0.000 0.952 12 N CB 0.940 39.433 38.487 0.010 0.000 1.093 12 N HN 1.486 nan 8.380 nan 0.000 0.490 13 I N 3.197 123.774 120.570 0.011 0.000 3.941 13 I HA 0.103 4.273 4.170 0.000 0.000 0.321 13 I C 1.990 178.119 176.117 0.020 0.000 1.284 13 I CA 0.229 61.534 61.300 0.009 0.000 1.226 13 I CB -0.446 37.554 38.000 0.001 0.000 1.045 13 I HN 0.565 nan 8.210 nan 0.000 0.420 14 M N 0.199 119.810 119.600 0.018 0.000 2.319 14 M HA -0.034 4.446 4.480 0.000 0.000 0.265 14 M C 1.876 178.225 176.300 0.081 0.000 1.068 14 M CA 0.918 56.245 55.300 0.044 0.000 1.118 14 M CB -1.185 31.412 32.600 -0.006 0.000 1.395 14 M HN 0.548 nan 8.290 nan 0.000 0.435 15 N N 0.774 119.499 118.700 0.043 0.000 2.223 15 N HA -0.094 4.646 4.740 0.000 0.000 0.185 15 N C 1.757 177.276 175.510 0.015 0.000 1.016 15 N CA 0.847 53.916 53.050 0.033 0.000 0.863 15 N CB -0.147 38.351 38.487 0.018 0.000 0.983 15 N HN 0.361 nan 8.380 nan 0.000 0.429 16 L N -0.481 120.740 121.223 -0.002 0.000 2.072 16 L HA -0.158 4.183 4.340 0.000 0.000 0.205 16 L C 2.185 178.994 176.870 -0.100 0.000 1.079 16 L CA 1.046 55.833 54.840 -0.089 0.000 0.752 16 L CB -0.433 41.543 42.059 -0.138 0.000 0.906 16 L HN 0.154 nan 8.230 nan 0.000 0.436 17 Y N 1.122 121.348 120.300 -0.124 0.000 2.114 17 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 17 Y C 2.716 178.572 175.900 -0.074 0.000 1.165 17 Y CA 1.911 59.951 58.100 -0.099 0.000 1.148 17 Y CB -0.200 38.224 38.460 -0.059 0.000 0.972 17 Y HN 0.058 nan 8.280 nan 0.000 0.504 18 R N -0.291 120.245 120.500 0.059 0.000 2.081 18 R HA -0.122 4.218 4.340 0.000 0.000 0.235 18 R C 2.622 178.859 176.300 -0.104 0.000 1.131 18 R CA 1.212 57.303 56.100 -0.017 0.000 0.960 18 R CB -0.975 29.370 30.300 0.076 0.000 0.856 18 R HN 0.541 nan 8.270 nan 0.000 0.436 19 G N 0.346 109.092 108.800 -0.091 0.000 2.422 19 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 19 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 19 G C 1.454 176.273 174.900 -0.134 0.000 1.146 19 G CA 0.588 45.633 45.100 -0.091 0.000 0.769 19 G HN 0.123 nan 8.290 nan 0.000 0.547 20 V N 0.567 120.349 119.914 -0.220 0.000 2.379 20 V HA -0.087 4.034 4.120 0.000 0.000 0.245 20 V C 2.643 178.617 176.094 -0.200 0.000 1.044 20 V CA 2.095 64.260 62.300 -0.225 0.000 1.036 20 V CB -0.335 31.303 31.823 -0.309 0.000 0.664 20 V HN 0.388 nan 8.190 nan 0.000 0.453 21 K N 0.015 120.220 120.400 -0.326 0.000 2.103 21 K HA -0.226 4.095 4.320 0.000 0.000 0.207 21 K C 2.409 178.937 176.600 -0.119 0.000 1.048 21 K CA 1.569 57.688 56.287 -0.281 0.000 0.930 21 K CB -0.140 32.095 32.500 -0.442 0.000 0.716 21 K HN 0.263 nan 8.250 nan 0.000 0.444 22 R N -0.182 120.260 120.500 -0.097 0.000 2.073 22 R HA -0.127 4.213 4.340 0.000 0.000 0.234 22 R C 2.151 178.457 176.300 0.010 0.000 1.134 22 R CA 1.557 57.638 56.100 -0.032 0.000 0.952 22 R CB -0.277 30.008 30.300 -0.026 0.000 0.850 22 R HN 0.271 nan 8.270 nan 0.000 0.433 23 A N 0.112 122.939 122.820 0.013 0.000 2.014 23 A HA -0.107 4.213 4.320 0.000 0.000 0.218 23 A C 1.947 179.644 177.584 0.189 0.000 1.163 23 A CA 1.589 53.676 52.037 0.083 0.000 0.652 23 A CB -0.308 18.725 19.000 0.055 0.000 0.808 23 A HN 0.528 nan 8.150 nan 0.000 0.449 24 S N -0.583 115.190 115.700 0.121 0.000 2.603 24 S HA 0.011 4.482 4.470 0.000 0.000 0.220 24 S C 1.275 176.028 174.600 0.254 0.000 0.967 24 S CA 0.719 59.042 58.200 0.205 0.000 0.920 24 S CB -0.199 63.026 63.200 0.042 0.000 0.773 24 S HN 0.632 nan 8.310 nan 0.000 0.529 25 E N 2.305 122.593 120.200 0.147 0.000 2.049 25 E HA -0.152 4.198 4.350 0.000 0.000 0.198 25 E C 1.352 177.980 176.600 0.046 0.000 1.007 25 E CA 1.375 57.820 56.400 0.074 0.000 0.809 25 E CB -0.219 29.500 29.700 0.032 0.000 0.749 25 E HN 0.559 nan 8.360 nan 0.000 0.450 26 N N -0.114 118.572 118.700 -0.023 0.000 2.571 26 N HA -0.031 4.709 4.740 0.000 0.000 0.189 26 N C -0.371 174.954 175.510 -0.307 0.000 1.154 26 N CA 0.561 53.489 53.050 -0.203 0.000 0.907 26 N CB 0.109 38.397 38.487 -0.333 0.000 0.977 26 N HN 0.002 nan 8.380 nan 0.000 0.449 27 F N 1.471 121.419 119.950 -0.004 0.000 2.404 27 F HA 0.210 4.738 4.527 0.001 0.000 0.339 27 F C 1.106 176.908 175.800 0.004 0.000 1.105 27 F CA -0.875 57.125 58.000 -0.001 0.000 1.087 27 F CB 0.977 39.977 39.000 -0.000 0.000 1.143 27 F HN -0.272 nan 8.300 nan 0.000 0.491 28 E N 2.290 122.598 120.200 0.181 0.000 2.398 28 E HA -0.034 4.316 4.350 0.000 0.000 0.263 28 E C -0.197 176.468 176.600 0.108 0.000 1.046 28 E CA 0.159 56.623 56.400 0.108 0.000 0.908 28 E CB 0.299 30.046 29.700 0.079 0.000 0.963 28 E HN 0.578 nan 8.360 nan 0.000 0.431 29 D N 0.509 120.954 120.400 0.076 0.000 2.810 29 D HA -0.188 4.452 4.640 0.000 0.000 0.224 29 D C -0.549 175.794 176.300 0.072 0.000 1.222 29 D CA 0.536 54.576 54.000 0.066 0.000 0.698 29 D CB -0.808 40.025 40.800 0.055 0.000 0.961 29 D HN 0.062 nan 8.370 nan 0.000 0.403 30 V N 0.806 120.766 119.914 0.076 0.000 2.459 30 V HA 0.564 4.684 4.120 0.000 0.000 0.295 30 V C -0.156 175.978 176.094 0.067 0.000 1.029 30 V CA -0.095 62.247 62.300 0.070 0.000 0.874 30 V CB 2.087 33.956 31.823 0.077 0.000 0.985 30 V HN 0.373 nan 8.190 nan 0.000 0.438 31 S N 6.870 122.617 115.700 0.077 0.000 2.526 31 S HA 0.802 5.272 4.470 0.000 0.000 0.293 31 S C -0.981 173.685 174.600 0.110 0.000 1.092 31 S CA -0.736 57.523 58.200 0.098 0.000 0.980 31 S CB 1.771 65.041 63.200 0.118 0.000 1.048 31 S HN 0.634 nan 8.310 nan 0.000 0.483 32 I N 1.865 122.506 120.570 0.118 0.000 2.468 32 I HA 0.392 4.562 4.170 0.000 0.000 0.285 32 I C -0.565 175.670 176.117 0.197 0.000 1.039 32 I CA -0.335 61.037 61.300 0.120 0.000 1.074 32 I CB 1.905 39.920 38.000 0.025 0.000 1.228 32 I HN 0.720 nan 8.210 nan 0.000 0.436 33 E N 6.445 126.736 120.200 0.152 0.000 2.207 33 E HA 0.560 4.910 4.350 0.000 0.000 0.270 33 E C -1.063 175.584 176.600 0.078 0.000 0.927 33 E CA -0.979 55.513 56.400 0.153 0.000 0.799 33 E CB 2.770 32.618 29.700 0.246 0.000 1.172 33 E HN 0.416 nan 8.360 nan 0.000 0.404 34 L N 2.178 123.441 121.223 0.067 0.000 2.331 34 L HA 0.281 4.621 4.340 0.000 0.000 0.278 34 L C -0.428 176.458 176.870 0.027 0.000 1.106 34 L CA -0.616 54.236 54.840 0.020 0.000 0.824 34 L CB 0.743 42.781 42.059 -0.034 0.000 1.142 34 L HN 0.211 nan 8.230 nan 0.000 0.443 35 V N 3.324 123.247 119.914 0.014 0.000 2.459 35 V HA 0.300 4.421 4.120 0.000 0.000 0.295 35 V C 0.156 176.263 176.094 0.022 0.000 1.029 35 V CA -0.357 61.970 62.300 0.044 0.000 0.874 35 V CB 1.681 33.537 31.823 0.056 0.000 0.985 35 V HN 0.959 nan 8.190 nan 0.000 0.438 36 E N 2.721 122.917 120.200 -0.007 0.000 3.625 36 E HA 0.475 4.825 4.350 0.000 0.000 0.166 36 E C -0.325 176.222 176.600 -0.088 0.000 0.978 36 E CA -0.178 56.203 56.400 -0.032 0.000 1.429 36 E CB 1.107 30.794 29.700 -0.022 0.000 1.100 36 E HN 0.487 nan 8.360 nan 0.000 0.428 37 S N 0.374 115.956 115.700 -0.197 0.000 2.718 37 S HA 0.220 4.690 4.470 0.000 0.000 0.271 37 S C -3.009 171.142 174.600 -0.748 0.000 0.999 37 S CA -0.895 57.110 58.200 -0.325 0.000 0.899 37 S CB 0.593 63.685 63.200 -0.180 0.000 1.148 37 S HN -0.049 nan 8.310 nan 0.000 0.463 38 P HA 0.530 nan 4.420 nan 0.000 0.264 38 P C -0.858 176.242 177.300 -0.333 0.000 1.193 38 P CA 0.183 62.780 63.100 -0.838 0.000 0.763 38 P CB 0.301 31.873 31.700 -0.214 0.000 0.810 44 D N 0.765 121.317 120.400 0.253 0.000 2.162 44 D HA 0.037 4.677 4.640 0.000 0.000 0.203 44 D C -0.137 176.226 176.300 0.104 0.000 0.967 44 D CA 1.381 55.470 54.000 0.147 0.000 0.840 44 D CB 0.662 41.517 40.800 0.092 0.000 0.972 44 D HN 0.296 nan 8.370 nan 0.000 0.482 45 L N 1.345 122.587 121.223 0.032 0.000 2.406 45 L HA 0.322 4.662 4.340 0.000 0.000 0.270 45 L C -1.607 175.099 176.870 -0.274 0.000 0.982 45 L CA -0.730 54.024 54.840 -0.144 0.000 0.843 45 L CB 1.786 43.712 42.059 -0.223 0.000 1.225 45 L HN -0.151 nan 8.230 nan 0.000 0.412 46 L N 4.653 125.650 121.223 -0.377 0.000 2.296 46 L HA 0.548 4.888 4.340 0.000 0.000 0.286 46 L C -1.259 175.351 176.870 -0.433 0.000 1.023 46 L CA 0.218 54.799 54.840 -0.431 0.000 0.812 46 L CB 1.393 43.068 42.059 -0.641 0.000 1.223 46 L HN 0.337 nan 8.230 nan 0.000 0.421 47 F N 5.604 125.458 119.950 -0.160 0.000 2.420 47 F HA 0.508 5.035 4.527 0.000 0.000 0.342 47 F C 0.069 175.810 175.800 -0.099 0.000 1.113 47 F CA -0.439 57.497 58.000 -0.107 0.000 1.059 47 F CB 1.326 40.274 39.000 -0.088 0.000 1.128 47 F HN 0.261 nan 8.300 nan 0.000 0.475 48 I N 6.167 126.805 120.570 0.113 0.000 2.388 48 I HA 0.294 4.464 4.170 0.000 0.000 0.281 48 I C -2.469 173.666 176.117 0.031 0.000 1.046 48 I CA -1.877 59.444 61.300 0.035 0.000 1.187 48 I CB 0.626 38.609 38.000 -0.027 0.000 1.351 48 I HN 0.300 nan 8.210 nan 0.000 0.472 49 P HA 0.692 nan 4.420 nan 0.000 0.306 49 P C -0.239 177.045 177.300 -0.025 0.000 1.309 49 P CA -0.586 62.505 63.100 -0.015 0.000 0.759 49 P CB 1.214 32.903 31.700 -0.019 0.000 1.314 50 G N -2.446 106.340 108.800 -0.023 0.000 2.307 50 G HA2 0.417 4.377 3.960 0.000 0.000 0.348 50 G HA3 0.417 4.377 3.960 0.000 0.000 0.348 50 G C -1.730 173.183 174.900 0.022 0.000 1.603 50 G CA -0.543 44.554 45.100 -0.005 0.000 0.961 50 G HN 0.393 nan 8.290 nan 0.000 0.686 54 F N 4.017 123.715 119.950 -0.419 0.000 2.147 54 F HA -0.189 4.337 4.527 -0.001 0.000 0.301 54 F C 1.995 177.739 175.800 -0.094 0.000 1.084 54 F CA 2.548 60.392 58.000 -0.260 0.000 1.268 54 F CB -0.118 38.666 39.000 -0.361 0.000 1.009 54 F HN 0.675 nan 8.300 nan 0.000 0.486 55 G N -0.541 108.394 108.800 0.224 0.000 2.511 55 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 55 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 55 G C 0.547 175.533 174.900 0.142 0.000 1.218 55 G CA 0.581 45.863 45.100 0.304 0.000 0.788 55 G HN 0.271 nan 8.290 nan 0.000 0.560 56 E N -0.377 119.924 120.200 0.168 0.000 2.436 56 E HA 0.379 4.729 4.350 0.000 0.000 0.262 56 E C 1.417 178.014 176.600 -0.006 0.000 1.063 56 E CA 0.753 57.192 56.400 0.064 0.000 0.944 56 E CB 0.627 30.371 29.700 0.073 0.000 0.950 56 E HN 1.177 nan 8.360 nan 0.000 0.444 57 G N 1.746 110.530 108.800 -0.028 0.000 2.640 57 G HA2 -0.366 3.594 3.960 0.000 0.000 0.226 57 G HA3 -0.366 3.594 3.960 0.000 0.000 0.226 57 G C 1.266 176.100 174.900 -0.110 0.000 1.222 57 G CA 0.624 45.683 45.100 -0.068 0.000 0.729 57 G HN 0.525 nan 8.290 nan 0.000 0.516 58 M N 1.054 120.554 119.600 -0.167 0.000 2.229 58 M HA -0.005 4.475 4.480 0.000 0.000 0.264 58 M C 3.082 179.343 176.300 -0.065 0.000 1.063 58 M CA 2.588 57.787 55.300 -0.169 0.000 1.114 58 M CB -0.947 31.508 32.600 -0.241 0.000 1.387 58 M HN 0.698 nan 8.290 nan 0.000 0.420 59 R N 0.700 121.180 120.500 -0.032 0.000 2.062 59 R HA -0.036 4.304 4.340 0.000 0.000 0.229 59 R C 2.002 178.296 176.300 -0.011 0.000 1.128 59 R CA 1.453 57.550 56.100 -0.006 0.000 0.960 59 R CB -1.218 nan 30.300 nan 0.000 0.855 59 R HN 0.474 nan 8.270 nan 0.000 0.432 60 R N 0.289 120.779 120.500 -0.017 0.000 2.152 60 R HA 0.028 4.368 4.340 0.000 0.000 0.232 60 R C 2.682 178.975 176.300 -0.012 0.000 1.117 60 R CA 1.425 57.518 56.100 -0.013 0.000 0.981 60 R CB -0.805 29.487 30.300 -0.013 0.000 0.870 60 R HN 0.441 nan 8.270 nan 0.000 0.451 61 L N 0.680 121.891 121.223 -0.019 0.000 2.179 61 L HA 0.031 4.372 4.340 0.000 0.000 0.208 61 L C 2.788 179.661 176.870 0.005 0.000 1.096 61 L CA 2.131 56.967 54.840 -0.006 0.000 0.779 61 L CB -1.920 nan 42.059 nan 0.000 0.922 61 L HN 0.365 nan 8.230 nan 0.000 0.443 62 R N 0.379 120.878 120.500 -0.001 0.000 2.061 62 R HA -0.149 4.191 4.340 0.000 0.000 0.230 62 R C 1.994 178.297 176.300 0.005 0.000 1.140 62 R CA 1.321 57.425 56.100 0.006 0.000 0.940 62 R CB -1.639 nan 30.300 nan 0.000 0.839 62 R HN 0.802 nan 8.270 nan 0.000 0.429 63 E N 0.821 121.021 120.200 0.001 0.000 2.533 63 E HA -0.049 4.301 4.350 0.000 0.000 0.203 63 E C 0.064 176.662 176.600 -0.003 0.000 1.101 63 E CA 0.457 56.857 56.400 -0.000 0.000 0.894 63 E CB 0.014 29.713 29.700 -0.002 0.000 0.843 63 E HN 0.538 nan 8.360 nan 0.000 0.552 64 N N 0.876 119.576 118.700 -0.001 0.000 2.232 64 N HA -0.035 4.705 4.740 0.000 0.000 0.240 64 N C -0.725 174.782 175.510 -0.005 0.000 1.307 64 N CA 0.018 53.063 53.050 -0.008 0.000 0.859 64 N CB 0.820 39.302 38.487 -0.009 0.000 1.260 64 N HN -0.034 nan 8.380 nan 0.000 0.501 65 D N 1.101 121.505 120.400 0.008 0.000 2.697 65 D HA -0.179 4.461 4.640 0.000 0.000 0.235 65 D C 0.557 176.888 176.300 0.051 0.000 1.167 65 D CA 0.480 54.492 54.000 0.021 0.000 0.656 65 D CB -0.960 39.843 40.800 0.006 0.000 1.025 65 D HN 0.407 nan 8.370 nan 0.000 0.419 66 L N -0.128 121.140 121.223 0.074 0.000 2.642 66 L HA 0.245 4.585 4.340 0.000 0.000 0.233 66 L C 2.477 179.447 176.870 0.166 0.000 1.077 66 L CA -0.337 54.597 54.840 0.157 0.000 0.879 66 L CB -0.025 42.112 42.059 0.129 0.000 1.151 66 L HN 0.198 nan 8.230 nan 0.000 0.495 67 I N 0.513 121.137 120.570 0.089 0.000 2.194 67 I HA -0.356 3.815 4.170 0.000 0.000 0.246 67 I C 1.897 178.058 176.117 0.074 0.000 1.093 67 I CA 1.539 62.875 61.300 0.060 0.000 1.355 67 I CB -0.223 37.796 38.000 0.032 0.000 1.046 67 I HN 0.348 nan 8.210 nan 0.000 0.413 68 D N 0.095 120.553 120.400 0.096 0.000 2.162 68 D HA -0.141 4.499 4.640 0.000 0.000 0.203 68 D C 1.958 178.349 176.300 0.151 0.000 0.967 68 D CA 0.929 54.985 54.000 0.094 0.000 0.840 68 D CB -0.085 40.764 40.800 0.080 0.000 0.972 68 D HN 0.214 nan 8.370 nan 0.000 0.482 69 F N 1.708 121.691 119.950 0.055 0.000 2.161 69 F HA -0.194 4.333 4.527 -0.001 0.000 0.300 69 F C 2.116 178.053 175.800 0.229 0.000 1.089 69 F CA 0.881 58.949 58.000 0.113 0.000 1.282 69 F CB -0.233 38.848 39.000 0.136 0.000 1.010 69 F HN -0.236 nan 8.300 nan 0.000 0.485 70 V N 0.083 120.080 119.914 0.139 0.000 2.407 70 V HA -0.177 3.943 4.120 0.000 0.000 0.245 70 V C 2.833 178.931 176.094 0.007 0.000 1.041 70 V CA 2.061 64.386 62.300 0.042 0.000 1.040 70 V CB -1.330 30.501 31.823 0.014 0.000 0.671 70 V HN 0.322 nan 8.190 nan 0.000 0.455 71 R N 0.838 121.340 120.500 0.003 0.000 2.103 71 R HA -0.258 4.082 4.340 0.000 0.000 0.242 71 R C 2.357 178.626 176.300 -0.050 0.000 1.142 71 R CA 2.697 58.783 56.100 -0.024 0.000 0.960 71 R CB -1.558 nan 30.300 nan 0.000 0.858 71 R HN 0.631 nan 8.270 nan 0.000 0.439 72 K N 0.147 120.503 120.400 -0.074 0.000 2.211 72 K HA -0.097 4.223 4.320 0.000 0.000 0.203 72 K C 2.121 178.588 176.600 -0.222 0.000 1.050 72 K CA 1.700 57.899 56.287 -0.146 0.000 0.945 72 K CB -0.668 nan 32.500 nan 0.000 0.732 72 K HN 0.871 nan 8.250 nan 0.000 0.451 73 H N -0.243 118.695 119.070 -0.220 0.000 2.299 73 H HA -0.010 4.546 4.556 0.000 0.000 0.302 73 H C 2.305 177.533 175.328 -0.167 0.000 1.078 73 H CA 1.740 57.657 56.048 -0.217 0.000 1.323 73 H CB 0.031 29.637 29.762 -0.260 0.000 1.381 73 H HN 0.131 nan 8.280 nan 0.000 0.498 74 V N 0.672 120.571 119.914 -0.026 0.000 2.282 74 V HA -0.282 3.838 4.120 0.000 0.000 0.249 74 V C 2.211 178.250 176.094 -0.093 0.000 1.057 74 V CA 2.235 64.484 62.300 -0.086 0.000 1.032 74 V CB -0.502 31.263 31.823 -0.097 0.000 0.645 74 V HN 0.391 nan 8.190 nan 0.000 0.447 75 E N 0.245 120.394 120.200 -0.084 0.000 2.160 75 E HA -0.250 4.100 4.350 0.000 0.000 0.195 75 E C 1.472 178.021 176.600 -0.084 0.000 0.991 75 E CA 1.447 57.799 56.400 -0.080 0.000 0.810 75 E CB -0.205 29.452 29.700 -0.073 0.000 0.742 75 E HN 0.670 nan 8.360 nan 0.000 0.466 76 D N -0.919 119.422 120.400 -0.098 0.000 2.460 76 D HA 0.118 4.758 4.640 0.000 0.000 0.229 76 D C -0.090 176.160 176.300 -0.083 0.000 1.170 76 D CA 0.963 54.907 54.000 -0.094 0.000 0.827 76 D CB -0.203 40.522 40.800 -0.124 0.000 0.973 76 D HN 0.244 nan 8.370 nan 0.000 0.496 77 E N 0.029 120.171 120.200 -0.096 0.000 2.722 77 E HA -0.268 4.082 4.350 0.000 0.000 0.265 77 E C 0.188 176.713 176.600 -0.124 0.000 1.081 77 E CA 1.085 57.413 56.400 -0.121 0.000 0.781 77 E CB -2.215 nan 29.700 nan 0.000 1.372 77 E HN 0.338 nan 8.360 nan 0.000 0.423 78 R N -1.306 119.145 120.500 -0.082 0.000 2.560 78 R HA 0.587 4.927 4.340 0.000 0.000 0.270 78 R C -0.017 176.232 176.300 -0.085 0.000 1.074 78 R CA -0.649 55.450 56.100 -0.002 0.000 1.140 78 R CB 0.313 30.686 30.300 0.123 0.000 1.073 78 R HN 0.360 nan 8.270 nan 0.000 0.527 79 Y N 0.126 120.388 120.300 -0.064 0.000 2.359 79 Y HA 0.154 4.704 4.550 0.001 0.000 0.334 79 Y C 0.309 176.084 175.900 -0.208 0.000 1.058 79 Y CA 0.023 58.048 58.100 -0.125 0.000 1.244 79 Y CB 1.186 39.565 38.460 -0.134 0.000 1.187 79 Y HN 0.091 nan 8.280 nan 0.000 0.510 80 V N 5.339 125.193 119.914 -0.101 0.000 2.409 80 V HA 0.368 4.488 4.120 0.000 0.000 0.290 80 V C -0.901 175.089 176.094 -0.172 0.000 1.017 80 V CA -0.876 61.313 62.300 -0.185 0.000 0.841 80 V CB 1.453 33.169 31.823 -0.178 0.000 1.003 80 V HN 0.436 nan 8.190 nan 0.000 0.426 81 V N 3.849 123.633 119.914 -0.217 0.000 2.376 81 V HA 0.670 4.790 4.120 0.000 0.000 0.287 81 V C 0.755 176.837 176.094 -0.020 0.000 1.015 81 V CA -0.428 61.794 62.300 -0.130 0.000 0.834 81 V CB 1.793 33.539 31.823 -0.129 0.000 1.001 81 V HN 0.898 nan 8.190 nan 0.000 0.428 82 G N 3.654 112.410 108.800 -0.074 0.000 2.339 82 G HA2 0.546 4.506 3.960 0.000 0.000 0.287 82 G HA3 0.546 4.506 3.960 0.000 0.000 0.287 82 G C -0.775 174.107 174.900 -0.030 0.000 1.163 82 G CA -0.265 44.805 45.100 -0.050 0.000 0.872 82 G HN 0.536 nan 8.290 nan 0.000 0.464 83 V N 2.813 122.719 119.914 -0.013 0.000 2.448 83 V HA 0.383 4.503 4.120 0.000 0.000 0.295 83 V C 0.839 176.835 176.094 -0.163 0.000 1.025 83 V CA -0.378 61.869 62.300 -0.089 0.000 0.859 83 V CB 0.200 31.977 31.823 -0.078 0.000 0.988 83 V HN 1.240 nan 8.190 nan 0.000 0.431 84 C N 2.136 121.287 119.300 -0.249 0.000 0.175 84 C HA -0.345 4.115 4.460 0.000 0.000 0.017 84 C C 2.571 177.518 174.990 -0.071 0.000 0.172 84 C CA 1.481 60.369 59.018 -0.216 0.000 0.499 84 C CB -1.774 25.791 27.740 -0.291 0.000 3.212 84 C HN 1.304 nan 8.230 nan 0.000 1.118 85 L N 1.059 122.269 121.223 -0.023 0.000 2.081 85 L HA 0.109 4.449 4.340 0.000 0.000 0.212 85 L C 2.690 179.548 176.870 -0.019 0.000 1.080 85 L CA 3.994 58.843 54.840 0.015 0.000 0.754 85 L CB -2.228 39.836 42.059 0.008 0.000 0.893 85 L HN 1.585 nan 8.230 nan 0.000 0.433 86 G N -1.131 107.641 108.800 -0.047 0.000 2.475 86 G HA2 -0.362 3.598 3.960 0.000 0.000 0.220 86 G HA3 -0.362 3.598 3.960 0.000 0.000 0.220 86 G C 1.751 176.626 174.900 -0.041 0.000 1.125 86 G CA 1.391 46.458 45.100 -0.055 0.000 0.755 86 G HN 0.750 nan 8.290 nan 0.000 0.565 87 M N -0.120 119.467 119.600 -0.023 0.000 2.099 87 M HA -0.037 4.443 4.480 0.000 0.000 0.262 87 M C 2.647 179.053 176.300 0.177 0.000 1.067 87 M CA 1.633 56.940 55.300 0.012 0.000 1.124 87 M CB -0.149 32.441 32.600 -0.017 0.000 1.353 87 M HN 0.250 nan 8.290 nan 0.000 0.410 88 Q N 0.223 120.156 119.800 0.222 0.000 2.170 88 Q HA -0.157 4.183 4.340 0.000 0.000 0.203 88 Q C 1.805 178.122 176.000 0.528 0.000 0.976 88 Q CA 1.108 57.156 55.803 0.408 0.000 0.858 88 Q CB -0.191 28.767 28.738 0.366 0.000 0.907 88 Q HN 0.420 nan 8.270 nan 0.000 0.433 89 L N 0.064 121.388 121.223 0.170 0.000 2.291 89 L HA -0.107 4.233 4.340 0.000 0.000 0.214 89 L C 1.822 178.712 176.870 0.033 0.000 1.120 89 L CA 1.308 56.124 54.840 -0.041 0.000 0.799 89 L CB -0.480 41.435 42.059 -0.241 0.000 0.925 89 L HN 0.237 nan 8.230 nan 0.000 0.446 90 L N -2.277 118.932 121.223 -0.024 0.000 2.353 90 L HA -0.122 4.219 4.340 0.000 0.000 0.220 90 L C 0.827 177.501 176.870 -0.326 0.000 1.133 90 L CA 0.520 55.211 54.840 -0.248 0.000 0.798 90 L CB -0.391 41.395 42.059 -0.456 0.000 0.922 90 L HN 0.058 nan 8.230 nan 0.000 0.445 91 F N -0.675 119.315 119.950 0.067 0.000 2.377 91 F HA 0.145 4.672 4.527 -0.000 0.000 0.335 91 F C 1.748 177.601 175.800 0.088 0.000 1.099 91 F CA -0.537 57.497 58.000 0.056 0.000 1.072 91 F CB 0.478 39.505 39.000 0.045 0.000 1.417 91 F HN -0.248 nan 8.300 nan 0.000 0.495 92 E N -0.210 120.154 120.200 0.274 0.000 2.122 92 E HA 0.006 4.356 4.350 0.000 0.000 0.190 92 E C -0.516 176.142 176.600 0.097 0.000 0.977 92 E CA 0.728 57.215 56.400 0.143 0.000 0.820 92 E CB 0.194 29.953 29.700 0.098 0.000 0.770 92 E HN 0.596 nan 8.360 nan 0.000 0.462 93 E N -0.741 119.459 120.200 -0.000 0.000 2.396 93 E HA 0.447 4.797 4.350 0.000 0.000 0.280 93 E C -1.200 175.074 176.600 -0.544 0.000 1.065 93 E CA -0.708 55.559 56.400 -0.221 0.000 0.831 93 E CB 1.583 31.201 29.700 -0.138 0.000 1.272 93 E HN -0.073 nan 8.360 nan 0.000 0.443 94 S N -0.251 114.872 115.700 -0.963 0.000 2.671 94 S HA 0.415 4.885 4.470 0.000 0.000 0.299 94 S C -0.850 173.388 174.600 -0.604 0.000 1.116 94 S CA -0.549 57.080 58.200 -0.952 0.000 0.912 94 S CB 1.503 63.716 63.200 -1.645 0.000 1.130 94 S HN 0.522 nan 8.310 nan 0.000 0.501 98 P HA 0.496 nan 4.420 nan 0.000 0.282 98 P C 1.196 178.492 177.300 -0.006 0.000 1.274 98 P CA 1.592 64.671 63.100 -0.035 0.000 0.770 98 P CB 1.334 33.030 31.700 -0.007 0.000 0.867 99 G N 2.032 110.822 108.800 -0.018 0.000 2.284 99 G HA2 -0.228 3.732 3.960 0.000 0.000 0.247 99 G HA3 -0.228 3.732 3.960 0.000 0.000 0.247 99 G C 0.065 174.980 174.900 0.025 0.000 1.012 99 G CA 0.045 45.148 45.100 0.004 0.000 0.618 99 G HN 0.513 nan 8.290 nan 0.000 0.521 100 V N 1.464 121.406 119.914 0.045 0.000 2.530 100 V HA 0.679 4.799 4.120 0.000 0.000 0.282 100 V C 0.901 177.073 176.094 0.130 0.000 1.048 100 V CA 0.077 62.443 62.300 0.110 0.000 0.997 100 V CB 0.801 32.747 31.823 0.206 0.000 0.987 100 V HN 0.863 nan 8.190 nan 0.000 0.477 101 K N 2.979 123.453 120.400 0.122 0.000 2.270 101 K HA 0.659 4.979 4.320 0.000 0.000 0.276 101 K C 0.646 177.377 176.600 0.219 0.000 1.023 101 K CA 0.197 56.561 56.287 0.129 0.000 0.955 101 K CB 0.729 nan 32.500 nan 0.000 0.975 101 K HN 1.094 nan 8.250 nan 0.000 0.471 102 G N -0.343 108.614 108.800 0.262 0.000 2.574 102 G HA2 0.425 4.385 3.960 0.000 0.000 0.248 102 G HA3 0.425 4.385 3.960 0.000 0.000 0.248 102 G C 0.975 175.941 174.900 0.110 0.000 1.422 102 G CA -0.391 44.884 45.100 0.292 0.000 1.051 102 G HN 0.552 nan 8.290 nan 0.000 0.560 103 L N -0.452 120.805 121.223 0.056 0.000 2.313 103 L HA 0.057 4.397 4.340 0.000 0.000 0.214 103 L C 1.557 178.417 176.870 -0.018 0.000 1.119 103 L CA 0.807 55.643 54.840 -0.007 0.000 0.809 103 L CB -0.247 41.779 42.059 -0.055 0.000 0.933 103 L HN 0.516 nan 8.230 nan 0.000 0.449 104 S N -0.407 115.293 115.700 -0.000 0.000 3.587 104 S HA -0.198 4.272 4.470 0.000 0.000 0.337 104 S C 1.121 175.671 174.600 -0.085 0.000 1.119 104 S CA 0.495 58.685 58.200 -0.017 0.000 0.976 104 S CB -1.757 61.448 63.200 0.010 0.000 0.922 104 S HN 0.359 nan 8.310 nan 0.000 0.503 105 L N -0.459 120.671 121.223 -0.155 0.000 2.131 105 L HA 0.222 4.562 4.340 0.000 0.000 0.206 105 L C 0.969 177.670 176.870 -0.282 0.000 1.087 105 L CA 1.217 55.938 54.840 -0.199 0.000 0.767 105 L CB 0.021 41.949 42.059 -0.218 0.000 0.917 105 L HN 0.438 nan 8.230 nan 0.000 0.441 106 I N 0.065 120.384 120.570 -0.418 0.000 2.474 106 I HA 0.148 4.318 4.170 0.000 0.000 0.294 106 I C -0.342 175.635 176.117 -0.234 0.000 1.005 106 I CA -0.945 60.052 61.300 -0.505 0.000 1.113 106 I CB 1.807 39.304 38.000 -0.838 0.000 1.289 106 I HN 0.027 nan 8.210 nan 0.000 0.436 107 E N 5.163 125.340 120.200 -0.038 0.000 2.324 107 E HA 0.547 4.897 4.350 0.000 0.000 0.271 107 E C 0.185 176.992 176.600 0.344 0.000 1.028 107 E CA -0.220 56.269 56.400 0.147 0.000 0.890 107 E CB 1.115 30.899 29.700 0.141 0.000 1.004 107 E HN 0.876 nan 8.360 nan 0.000 0.431 108 G N 2.430 111.441 108.800 0.351 0.000 2.359 108 G HA2 0.129 4.089 3.960 0.000 0.000 0.293 108 G HA3 0.129 4.089 3.960 0.000 0.000 0.293 108 G C -1.372 173.603 174.900 0.125 0.000 1.300 108 G CA -0.534 44.719 45.100 0.255 0.000 0.888 108 G HN 0.717 nan 8.290 nan 0.000 0.541 109 N N -1.945 116.667 118.700 -0.148 0.000 2.902 109 N HA 0.714 5.454 4.740 0.000 0.000 0.268 109 N C -1.420 173.895 175.510 -0.325 0.000 1.450 109 N CA -0.597 52.346 53.050 -0.177 0.000 0.819 109 N CB 2.078 40.492 38.487 -0.121 0.000 1.540 109 N HN 0.738 nan 8.380 nan 0.000 0.545 110 V N 0.013 119.760 119.914 -0.280 0.000 2.715 110 V HA 0.682 4.802 4.120 0.000 0.000 0.310 110 V C -0.466 175.539 176.094 -0.149 0.000 1.054 110 V CA -0.688 61.470 62.300 -0.236 0.000 0.928 110 V CB 1.829 33.502 31.823 -0.250 0.000 1.007 110 V HN 0.549 nan 8.190 nan 0.000 0.437 111 V N 1.834 121.745 119.914 -0.006 0.000 2.932 111 V HA 0.369 4.489 4.120 0.000 0.000 0.307 111 V C -0.106 176.103 176.094 0.192 0.000 1.147 111 V CA -0.927 61.417 62.300 0.073 0.000 0.951 111 V CB 2.542 34.355 31.823 -0.017 0.000 1.031 111 V HN 0.784 nan 8.190 nan 0.000 0.426 112 K N 3.555 124.078 120.400 0.205 0.000 2.469 112 K HA 0.343 4.663 4.320 0.000 0.000 0.274 112 K C -0.235 176.265 176.600 -0.166 0.000 0.983 112 K CA -0.050 56.151 56.287 -0.143 0.000 0.974 112 K CB 0.365 32.783 32.500 -0.137 0.000 0.913 112 K HN 0.551 nan 8.250 nan 0.000 0.493 113 L N 3.170 124.234 121.223 -0.265 0.000 2.439 113 L HA 0.305 4.645 4.340 0.000 0.000 0.269 113 L C 2.143 178.918 176.870 -0.157 0.000 1.179 113 L CA 0.403 55.110 54.840 -0.222 0.000 0.828 113 L CB 0.670 42.567 42.059 -0.270 0.000 1.106 113 L HN 0.923 nan 8.230 nan 0.000 0.467 114 R N 2.143 122.564 120.500 -0.131 0.000 2.357 114 R HA 0.020 4.360 4.340 0.000 0.000 0.202 114 R C 0.915 177.143 176.300 -0.120 0.000 1.047 114 R CA 0.795 56.830 56.100 -0.107 0.000 1.034 114 R CB -0.795 29.451 30.300 -0.090 0.000 0.875 114 R HN 0.579 nan 8.270 nan 0.000 0.473 115 S N -1.269 114.348 115.700 -0.138 0.000 2.586 115 S HA 0.490 4.960 4.470 0.000 0.000 0.274 115 S C 1.690 176.232 174.600 -0.097 0.000 1.281 115 S CA 0.178 58.283 58.200 -0.159 0.000 1.035 115 S CB 1.426 64.484 63.200 -0.237 0.000 0.962 115 S HN 0.677 nan 8.310 nan 0.000 0.512 116 R N 3.171 123.617 120.500 -0.090 0.000 2.153 116 R HA 0.228 4.568 4.340 0.000 0.000 0.218 116 R C 1.059 177.345 176.300 -0.024 0.000 1.072 116 R CA 0.910 56.979 56.100 -0.053 0.000 0.990 116 R CB -0.607 nan 30.300 nan 0.000 0.889 116 R HN 0.595 nan 8.270 nan 0.000 0.452 117 R N 0.871 121.365 120.500 -0.010 0.000 2.196 117 R HA 0.511 4.851 4.340 0.000 0.000 0.340 117 R C -1.178 175.206 176.300 0.141 0.000 1.043 117 R CA -0.147 55.995 56.100 0.070 0.000 0.883 117 R CB 0.183 30.553 30.300 0.117 0.000 1.078 117 R HN 0.363 nan 8.270 nan 0.000 0.462 118 L N 4.416 125.681 121.223 0.070 0.000 2.434 118 L HA 0.502 4.842 4.340 0.000 0.000 0.260 118 L C -2.074 174.798 176.870 0.004 0.000 0.983 118 L CA -2.073 52.785 54.840 0.031 0.000 0.820 118 L CB 2.385 44.416 42.059 -0.047 0.000 1.361 118 L HN 0.410 nan 8.230 nan 0.000 0.410 119 P HA 0.142 nan 4.420 nan 0.000 0.276 119 P C -0.854 176.392 177.300 -0.089 0.000 1.252 119 P CA -0.395 62.666 63.100 -0.065 0.000 0.802 119 P CB 0.373 32.044 31.700 -0.047 0.000 1.035 120 H N 1.989 120.830 119.070 -0.382 0.000 3.082 120 H HA 0.250 4.806 4.556 0.000 0.000 0.275 120 H C -0.761 174.392 175.328 -0.291 0.000 1.032 120 H CA -0.009 55.616 56.048 -0.705 0.000 1.477 120 H CB 0.085 29.275 29.762 -0.953 0.000 1.520 120 H HN 0.291 nan 8.280 nan 0.000 0.521 121 M N 6.137 125.484 119.600 -0.422 0.000 2.183 121 M HA 0.400 4.880 4.480 0.000 0.000 0.277 121 M C -1.078 175.123 176.300 -0.165 0.000 0.995 121 M CA 0.135 55.296 55.300 -0.232 0.000 0.969 121 M CB 1.563 34.108 32.600 -0.093 0.000 1.659 121 M HN 0.884 nan 8.290 nan 0.000 0.462 122 G N 3.266 111.985 108.800 -0.135 0.000 2.315 122 G HA2 0.022 3.982 3.960 0.000 0.000 0.296 122 G HA3 0.022 3.982 3.960 0.000 0.000 0.296 122 G C -2.409 172.521 174.900 0.049 0.000 1.289 122 G CA -1.067 44.025 45.100 -0.013 0.000 0.996 122 G HN 0.747 nan 8.290 nan 0.000 0.487 123 W N 1.598 123.004 121.300 0.177 0.000 2.345 123 W HA 0.673 5.333 4.660 0.001 0.000 0.308 123 W C 0.422 177.226 176.519 0.474 0.000 1.273 123 W CA -0.212 57.325 57.345 0.320 0.000 1.243 123 W CB 1.135 30.724 29.460 0.215 0.000 1.260 123 W HN 0.577 nan 8.180 nan 0.000 0.509 124 N N 1.810 120.958 118.700 0.745 0.000 2.265 124 N HA 0.162 4.902 4.740 0.000 0.000 0.300 124 N C -1.232 174.395 175.510 0.195 0.000 1.148 124 N CA -0.861 52.462 53.050 0.456 0.000 0.772 124 N CB 1.781 40.368 38.487 0.166 0.000 1.434 124 N HN 0.519 nan 8.380 nan 0.000 0.481 125 E N 0.947 120.938 120.200 -0.349 0.000 2.316 125 E HA 0.271 4.621 4.350 0.000 0.000 0.275 125 E C -0.881 175.618 176.600 -0.168 0.000 1.029 125 E CA -0.380 55.678 56.400 -0.571 0.000 0.871 125 E CB 0.720 29.981 29.700 -0.732 0.000 1.022 125 E HN 0.218 nan 8.360 nan 0.000 0.418 126 V N 6.205 126.087 119.914 -0.052 0.000 2.417 126 V HA 0.294 4.414 4.120 0.000 0.000 0.291 126 V C -0.195 175.769 176.094 -0.217 0.000 1.024 126 V CA -0.810 61.389 62.300 -0.168 0.000 0.861 126 V CB 1.426 33.056 31.823 -0.321 0.000 0.985 126 V HN 0.596 nan 8.190 nan 0.000 0.436 127 I N 5.090 125.497 120.570 -0.271 0.000 2.355 127 I HA 0.443 4.613 4.170 0.000 0.000 0.288 127 I C -0.359 175.656 176.117 -0.170 0.000 0.999 127 I CA -0.455 60.766 61.300 -0.131 0.000 1.163 127 I CB 1.083 39.046 38.000 -0.062 0.000 1.316 127 I HN 0.407 nan 8.210 nan 0.000 0.454 128 F N 5.114 125.142 119.950 0.130 0.000 2.385 128 F HA 0.337 4.864 4.527 -0.000 0.000 0.336 128 F C 1.743 177.623 175.800 0.134 0.000 1.100 128 F CA -0.409 57.693 58.000 0.170 0.000 1.116 128 F CB 1.309 40.471 39.000 0.270 0.000 1.166 128 F HN 0.396 nan 8.300 nan 0.000 0.511 129 K N 0.537 121.132 120.400 0.325 0.000 2.097 129 K HA -0.121 4.199 4.320 0.000 0.000 0.206 129 K C -0.513 176.208 176.600 0.202 0.000 1.049 129 K CA 1.673 58.087 56.287 0.210 0.000 0.933 129 K CB -0.212 32.392 32.500 0.174 0.000 0.717 129 K HN 0.839 nan 8.250 nan 0.000 0.442 130 D N -4.675 115.880 120.400 0.259 0.000 2.755 130 D HA 0.153 4.793 4.640 0.000 0.000 0.277 130 D C -0.001 176.334 176.300 0.059 0.000 1.261 130 D CA -0.145 53.940 54.000 0.142 0.000 0.759 130 D CB 0.857 41.707 40.800 0.085 0.000 1.279 130 D HN -0.065 nan 8.370 nan 0.000 0.420 131 T N -1.352 113.142 114.554 -0.100 0.000 12.892 131 T HA -0.248 4.102 4.350 0.000 0.000 0.418 131 T C 0.300 174.684 174.700 -0.527 0.000 1.450 131 T CA 1.658 63.525 62.100 -0.389 0.000 2.382 131 T CB -1.975 66.490 68.868 -0.672 0.000 2.816 131 T HN 0.496 nan 8.240 nan 0.000 0.702 132 F N 3.078 122.853 119.950 -0.291 0.000 2.378 132 F HA 0.526 5.053 4.527 -0.000 0.000 0.325 132 F C -2.237 173.375 175.800 -0.314 0.000 1.097 132 F CA -2.531 55.132 58.000 -0.561 0.000 1.079 132 F CB 0.228 38.394 39.000 -1.391 0.000 1.240 132 F HN -0.070 nan 8.300 nan 0.000 0.519 133 P HA 0.102 nan 4.420 nan 0.000 0.276 133 P C -1.031 176.575 177.300 0.510 0.000 1.264 133 P CA -0.311 62.941 63.100 0.252 0.000 0.769 133 P CB 0.224 32.053 31.700 0.215 0.000 0.840 134 N N 2.278 121.246 118.700 0.446 0.000 2.454 134 N HA 0.454 5.194 4.740 0.000 0.000 0.254 134 N C 0.939 176.613 175.510 0.273 0.000 1.228 134 N CA 0.847 54.139 53.050 0.403 0.000 0.900 134 N CB 0.250 38.884 38.487 0.245 0.000 1.089 134 N HN 0.633 nan 8.380 nan 0.000 0.449 135 G N 0.089 109.023 108.800 0.224 0.000 2.356 135 G HA2 0.123 4.083 3.960 0.000 0.000 0.288 135 G HA3 0.123 4.083 3.960 0.000 0.000 0.288 135 G C -1.995 172.929 174.900 0.041 0.000 1.302 135 G CA -0.910 44.253 45.100 0.105 0.000 0.887 135 G HN 0.315 nan 8.290 nan 0.000 0.521 136 Y N 0.226 120.520 120.300 -0.009 0.000 2.327 136 Y HA 0.658 5.208 4.550 0.000 0.000 0.336 136 Y C 0.063 176.022 175.900 0.098 0.000 1.035 136 Y CA 0.194 58.393 58.100 0.164 0.000 1.165 136 Y CB 1.088 39.672 38.460 0.207 0.000 1.181 136 Y HN 0.476 nan 8.280 nan 0.000 0.494 137 Y N 0.566 121.057 120.300 0.318 0.000 2.598 137 Y HA 0.693 5.243 4.550 0.001 0.000 0.340 137 Y C -0.111 175.689 175.900 -0.168 0.000 1.038 137 Y CA -1.747 56.312 58.100 -0.069 0.000 1.100 137 Y CB 1.458 39.388 38.460 -0.885 0.000 1.281 137 Y HN 0.572 nan 8.280 nan 0.000 0.488 138 A N 2.233 124.782 122.820 -0.452 0.000 2.302 138 A HA 0.610 4.931 4.320 0.000 0.000 0.295 138 A C -1.346 176.088 177.584 -0.250 0.000 1.235 138 A CA -0.168 51.494 52.037 -0.625 0.000 0.876 138 A CB -0.734 17.705 19.000 -0.934 0.000 1.133 138 A HN 0.528 nan 8.150 nan 0.000 0.533 139 F N 1.421 121.320 119.950 -0.086 0.000 2.458 139 F HA 0.598 5.125 4.527 -0.000 0.000 0.330 139 F C 0.157 175.945 175.800 -0.020 0.000 1.082 139 F CA -0.531 57.500 58.000 0.051 0.000 0.995 139 F CB 2.453 41.434 39.000 -0.031 0.000 1.170 139 F HN 0.219 nan 8.300 nan 0.000 0.478 140 V N 2.382 122.502 119.914 0.343 0.000 2.818 140 V HA 0.299 4.420 4.120 0.000 0.000 0.256 140 V C -1.230 175.068 176.094 0.339 0.000 0.925 140 V CA -0.688 61.739 62.300 0.212 0.000 0.908 140 V CB 0.395 32.269 31.823 0.083 0.000 1.052 140 V HN 0.984 nan 8.190 nan 0.000 0.498 141 H N -0.226 118.918 119.070 0.123 0.000 3.042 141 H HA 0.691 5.247 4.556 0.000 0.000 0.346 141 H C -0.120 175.232 175.328 0.039 0.000 1.294 141 H CA -0.165 55.956 56.048 0.122 0.000 1.141 141 H CB 2.095 31.966 29.762 0.181 0.000 1.872 141 H HN -0.008 nan 8.280 nan 0.000 0.541 142 T N -0.087 114.425 114.554 -0.070 0.000 3.018 142 T HA 0.109 4.459 4.350 0.000 0.000 0.246 142 T C -0.291 174.135 174.700 -0.457 0.000 1.026 142 T CA 0.452 62.355 62.100 -0.329 0.000 1.081 142 T CB -0.037 68.612 68.868 -0.366 0.000 0.970 142 T HN 0.405 nan 8.240 nan 0.000 0.475 143 Y N 2.296 122.607 120.300 0.018 0.000 2.387 143 Y HA 0.590 5.140 4.550 0.001 0.000 0.330 143 Y C 0.586 176.536 175.900 0.084 0.000 1.133 143 Y CA -1.411 56.693 58.100 0.007 0.000 1.152 143 Y CB 0.990 39.450 38.460 -0.000 0.000 1.215 143 Y HN 0.038 nan 8.280 nan 0.000 0.466 144 R N 1.039 121.605 120.500 0.109 0.000 2.854 144 R HA 0.943 5.283 4.340 0.000 0.000 0.271 144 R C -1.340 174.952 176.300 -0.013 0.000 0.996 144 R CA -1.238 54.879 56.100 0.027 0.000 0.961 144 R CB 1.439 31.625 30.300 -0.190 0.000 1.182 144 R HN 0.628 nan 8.270 nan 0.000 0.479 145 A N 1.391 124.192 122.820 -0.033 0.000 2.316 145 A HA 0.545 4.865 4.320 0.000 0.000 0.284 145 A C -0.485 176.958 177.584 -0.235 0.000 1.115 145 A CA -0.730 51.128 52.037 -0.299 0.000 0.812 145 A CB 1.034 19.780 19.000 -0.423 0.000 1.064 145 A HN 0.427 nan 8.150 nan 0.000 0.489 146 V N 1.690 121.386 119.914 -0.364 0.000 2.407 146 V HA 0.529 4.649 4.120 0.000 0.000 0.291 146 V C 0.069 176.056 176.094 -0.178 0.000 1.018 146 V CA -0.303 61.885 62.300 -0.186 0.000 0.842 146 V CB 0.202 31.951 31.823 -0.123 0.000 0.996 146 V HN 1.420 nan 8.190 nan 0.000 0.426 147 C N 2.430 121.710 119.300 -0.033 0.000 3.336 147 C HA 0.740 5.200 4.460 0.000 0.000 0.339 147 C C -0.631 174.424 174.990 0.108 0.000 1.468 147 C CA -0.863 58.222 59.018 0.111 0.000 1.287 147 C CB 1.821 29.746 27.740 0.307 0.000 1.682 147 C HN 0.666 nan 8.230 nan 0.000 0.451 148 E N 1.055 121.339 120.200 0.140 0.000 2.366 148 E HA 0.149 4.500 4.350 0.000 0.000 0.266 148 E C 0.898 177.504 176.600 0.010 0.000 1.051 148 E CA -0.147 56.274 56.400 0.035 0.000 0.884 148 E CB 0.739 30.415 29.700 -0.040 0.000 1.006 148 E HN 0.670 nan 8.360 nan 0.000 0.417 149 E N 2.371 122.565 120.200 -0.010 0.000 2.219 149 E HA -0.248 4.103 4.350 0.000 0.000 0.198 149 E C 1.856 178.434 176.600 -0.036 0.000 0.998 149 E CA 1.529 57.926 56.400 -0.005 0.000 0.818 149 E CB 0.118 29.814 29.700 -0.006 0.000 0.741 149 E HN 0.708 nan 8.360 nan 0.000 0.477 150 E N 0.651 120.771 120.200 -0.133 0.000 2.130 150 E HA -0.210 4.140 4.350 0.000 0.000 0.196 150 E C 1.566 178.045 176.600 -0.201 0.000 0.998 150 E CA 1.686 57.944 56.400 -0.238 0.000 0.806 150 E CB -0.777 28.653 29.700 -0.450 0.000 0.738 150 E HN 0.385 nan 8.360 nan 0.000 0.459 151 H N -1.445 117.660 119.070 0.058 0.000 2.586 151 H HA 0.331 4.887 4.556 -0.000 0.000 0.273 151 H C 0.119 175.493 175.328 0.078 0.000 0.997 151 H CA -0.118 55.968 56.048 0.063 0.000 1.177 151 H CB 0.023 29.833 29.762 0.080 0.000 1.471 151 H HN 0.238 nan 8.280 nan 0.000 0.538 152 V N 2.506 122.510 119.914 0.150 0.000 2.555 152 V HA -0.003 4.117 4.120 0.000 0.000 0.286 152 V C 1.378 177.545 176.094 0.121 0.000 1.044 152 V CA 0.248 62.618 62.300 0.116 0.000 1.026 152 V CB 2.001 33.868 31.823 0.072 0.000 0.981 152 V HN 0.309 nan 8.190 nan 0.000 0.480 153 L N 3.340 124.642 121.223 0.132 0.000 2.515 153 L HA 0.539 4.879 4.340 0.000 0.000 0.202 153 L C 0.978 177.993 176.870 0.241 0.000 1.056 153 L CA 0.858 55.834 54.840 0.227 0.000 0.847 153 L CB 0.837 43.050 42.059 0.257 0.000 1.131 153 L HN 0.777 nan 8.230 nan 0.000 0.484 154 G N -0.537 108.298 108.800 0.058 0.000 2.519 154 G HA2 0.516 4.476 3.960 0.000 0.000 0.307 154 G HA3 0.516 4.476 3.960 0.000 0.000 0.307 154 G C -1.364 173.405 174.900 -0.218 0.000 1.266 154 G CA -0.137 44.800 45.100 -0.271 0.000 0.970 154 G HN -0.098 nan 8.290 nan 0.000 0.481 155 T N 0.289 114.680 114.554 -0.270 0.000 2.893 155 T HA 0.777 5.127 4.350 0.000 0.000 0.291 155 T C -0.633 173.862 174.700 -0.341 0.000 1.028 155 T CA -0.184 61.756 62.100 -0.265 0.000 0.995 155 T CB 1.862 70.633 68.868 -0.162 0.000 1.051 155 T HN 0.507 nan 8.240 nan 0.000 0.470 156 T N 2.453 116.694 114.554 -0.522 0.000 2.956 156 T HA 0.475 4.825 4.350 0.000 0.000 0.312 156 T C -1.296 173.139 174.700 -0.443 0.000 1.151 156 T CA -0.869 60.913 62.100 -0.530 0.000 1.024 156 T CB 1.745 70.190 68.868 -0.706 0.000 1.140 156 T HN 0.692 nan 8.240 nan 0.000 0.473 157 E N 1.989 122.080 120.200 -0.182 0.000 2.151 157 E HA 0.540 4.890 4.350 0.000 0.000 0.275 157 E C -1.626 175.022 176.600 0.081 0.000 0.936 157 E CA -0.793 55.593 56.400 -0.023 0.000 0.777 157 E CB 1.049 30.738 29.700 -0.018 0.000 1.108 157 E HN 0.541 nan 8.360 nan 0.000 0.401 158 Y N 3.545 123.823 120.300 -0.037 0.000 2.326 158 Y HA 0.348 4.898 4.550 -0.000 0.000 0.329 158 Y C -0.758 175.096 175.900 -0.076 0.000 0.973 158 Y CA -1.418 56.605 58.100 -0.129 0.000 1.162 158 Y CB 1.058 39.236 38.460 -0.470 0.000 1.147 158 Y HN 0.814 nan 8.280 nan 0.000 0.456 159 D N 4.717 124.861 120.400 -0.427 0.000 2.699 159 D HA -0.155 4.486 4.640 0.000 0.000 0.239 159 D C 1.121 177.282 176.300 -0.232 0.000 1.136 159 D CA 2.175 55.905 54.000 -0.450 0.000 0.668 159 D CB -1.119 39.204 40.800 -0.796 0.000 1.060 159 D HN 1.345 nan 8.370 nan 0.000 0.429 160 G N 0.020 108.748 108.800 -0.120 0.000 2.184 160 G HA2 -0.363 3.597 3.960 0.000 0.000 0.264 160 G HA3 -0.363 3.597 3.960 0.000 0.000 0.264 160 G C 0.148 175.021 174.900 -0.045 0.000 0.975 160 G CA 0.563 45.622 45.100 -0.068 0.000 0.642 160 G HN 0.644 nan 8.290 nan 0.000 0.536 161 E N 0.412 120.589 120.200 -0.038 0.000 2.113 161 E HA 0.566 4.917 4.350 0.000 0.000 0.273 161 E C 0.296 176.972 176.600 0.127 0.000 0.924 161 E CA -0.946 55.467 56.400 0.022 0.000 0.764 161 E CB 0.436 30.131 29.700 -0.008 0.000 1.104 161 E HN 0.340 nan 8.360 nan 0.000 0.406 162 I N 6.453 127.081 120.570 0.096 0.000 2.342 162 I HA 0.330 4.500 4.170 0.000 0.000 0.291 162 I C -0.239 175.976 176.117 0.163 0.000 1.010 162 I CA -0.626 60.717 61.300 0.072 0.000 1.308 162 I CB 0.224 38.223 38.000 -0.001 0.000 1.400 162 I HN 0.446 nan 8.210 nan 0.000 0.488 163 F N 5.704 125.640 119.950 -0.024 0.000 2.643 163 F HA 0.683 5.210 4.527 -0.000 0.000 0.314 163 F C -3.036 172.771 175.800 0.012 0.000 1.096 163 F CA -3.164 54.833 58.000 -0.004 0.000 0.953 163 F CB 0.840 39.847 39.000 0.011 0.000 1.345 163 F HN 0.078 nan 8.300 nan 0.000 0.468 164 P HA 0.159 nan 4.420 nan 0.000 0.268 164 P C 0.249 177.586 177.300 0.062 0.000 1.282 164 P CA 0.037 63.156 63.100 0.032 0.000 0.880 164 P CB 0.849 32.619 31.700 0.116 0.000 0.971 165 S N 2.237 117.844 115.700 -0.155 0.000 2.527 165 S HA 0.333 4.803 4.470 0.000 0.000 0.222 165 S C 0.802 175.482 174.600 0.135 0.000 0.985 165 S CA -0.010 58.251 58.200 0.101 0.000 0.921 165 S CB 0.021 63.316 63.200 0.159 0.000 0.772 165 S HN 0.456 nan 8.310 nan 0.000 0.529 166 A N 0.179 123.023 122.820 0.039 0.000 2.549 166 A HA 0.781 5.101 4.320 0.000 0.000 0.297 166 A C -1.149 176.429 177.584 -0.009 0.000 1.061 166 A CA -0.634 51.407 52.037 0.006 0.000 0.690 166 A CB 1.833 20.968 19.000 0.225 0.000 1.287 166 A HN 0.285 nan 8.150 nan 0.000 0.402 167 V N 1.650 121.493 119.914 -0.118 0.000 3.049 167 V HA 0.864 4.984 4.120 0.000 0.000 0.309 167 V C -0.775 175.259 176.094 -0.100 0.000 1.148 167 V CA -0.639 61.651 62.300 -0.018 0.000 0.990 167 V CB 2.312 34.193 31.823 0.097 0.000 1.039 167 V HN 1.024 nan 8.190 nan 0.000 0.430 168 R N 3.521 124.022 120.500 0.001 0.000 2.542 168 R HA 0.379 4.719 4.340 0.000 0.000 0.284 168 R C -1.683 174.639 176.300 0.037 0.000 1.167 168 R CA -0.647 55.446 56.100 -0.012 0.000 1.000 168 R CB 1.566 31.907 30.300 0.069 0.000 1.229 168 R HN 0.717 nan 8.270 nan 0.000 0.416 169 K N 3.587 123.928 120.400 -0.098 0.000 2.484 169 K HA 0.333 4.653 4.320 0.000 0.000 0.226 169 K C 0.350 176.897 176.600 -0.088 0.000 1.031 169 K CA 0.529 56.755 56.287 -0.102 0.000 1.026 169 K CB 0.800 33.053 32.500 -0.411 0.000 1.412 169 K HN 0.883 nan 8.250 nan 0.000 0.492 170 G N 3.393 112.179 108.800 -0.025 0.000 2.595 170 G HA2 -0.354 3.606 3.960 0.000 0.000 0.297 170 G HA3 -0.354 3.606 3.960 0.000 0.000 0.297 170 G C 0.496 175.313 174.900 -0.138 0.000 1.181 170 G CA 0.012 45.070 45.100 -0.070 0.000 0.963 170 G HN 0.625 nan 8.290 nan 0.000 0.541 171 R N 0.308 120.641 120.500 -0.277 0.000 2.393 171 R HA 0.380 4.720 4.340 0.000 0.000 0.244 171 R C 0.506 176.585 176.300 -0.369 0.000 0.920 171 R CA -0.090 55.671 56.100 -0.565 0.000 1.076 171 R CB 0.236 29.964 30.300 -0.954 0.000 1.119 171 R HN 0.466 nan 8.270 nan 0.000 0.524 172 I N 2.045 122.479 120.570 -0.227 0.000 2.342 172 I HA 0.223 4.393 4.170 0.000 0.000 0.291 172 I C -0.104 175.913 176.117 -0.168 0.000 1.010 172 I CA -0.240 60.943 61.300 -0.195 0.000 1.308 172 I CB 0.965 38.828 38.000 -0.229 0.000 1.400 172 I HN -0.152 nan 8.210 nan 0.000 0.488 173 L N 5.327 126.444 121.223 -0.177 0.000 2.370 173 L HA 0.802 5.142 4.340 0.000 0.000 0.266 173 L C 0.053 176.661 176.870 -0.436 0.000 1.002 173 L CA -0.677 53.986 54.840 -0.296 0.000 0.818 173 L CB 2.216 44.135 42.059 -0.233 0.000 1.325 173 L HN 0.686 nan 8.230 nan 0.000 0.418 174 G N 1.410 109.824 108.800 -0.643 0.000 2.687 174 G HA2 0.720 4.680 3.960 0.000 0.000 0.301 174 G HA3 0.720 4.680 3.960 0.000 0.000 0.301 174 G C -1.629 172.755 174.900 -0.860 0.000 1.416 174 G CA -0.247 44.519 45.100 -0.557 0.000 1.005 174 G HN 0.289 nan 8.290 nan 0.000 0.509 175 F N 0.710 120.460 119.950 -0.335 0.000 2.518 175 F HA 0.356 4.883 4.527 0.001 0.000 0.323 175 F C 0.998 176.344 175.800 -0.758 0.000 1.129 175 F CA -0.870 56.701 58.000 -0.715 0.000 0.920 175 F CB 3.036 41.422 39.000 -1.024 0.000 1.160 175 F HN 0.485 nan 8.300 nan 0.000 0.440 176 Q N 2.804 122.285 119.800 -0.531 0.000 2.389 176 Q HA 0.116 4.457 4.340 0.000 0.000 0.204 176 Q C -0.239 175.500 176.000 -0.434 0.000 0.944 176 Q CA 0.838 56.457 55.803 -0.307 0.000 0.908 176 Q CB 0.023 28.776 28.738 0.025 0.000 1.002 176 Q HN 0.562 nan 8.270 nan 0.000 0.493 177 F N -1.954 117.722 119.950 -0.456 0.000 2.452 177 F HA 0.507 5.034 4.527 0.001 0.000 0.353 177 F C 0.172 175.683 175.800 -0.481 0.000 1.089 177 F CA -1.165 56.398 58.000 -0.728 0.000 1.080 177 F CB 0.395 38.680 39.000 -1.191 0.000 1.399 177 F HN -0.173 nan 8.300 nan 0.000 0.492 178 H N 0.851 119.902 119.070 -0.032 0.000 2.690 178 H HA 0.221 4.777 4.556 0.000 0.000 0.280 178 H C -2.060 173.307 175.328 0.065 0.000 1.138 178 H CA -1.485 54.542 56.048 -0.035 0.000 1.241 178 H CB 1.164 30.867 29.762 -0.099 0.000 1.394 178 H HN 0.322 nan 8.280 nan 0.000 0.489 179 P HA -0.174 nan 4.420 nan 0.000 0.218 179 P C 1.570 178.928 177.300 0.097 0.000 1.149 179 P CA 0.955 64.172 63.100 0.194 0.000 0.817 179 P CB 0.372 32.106 31.700 0.055 0.000 0.785 180 E N 0.166 120.394 120.200 0.047 0.000 2.516 180 E HA -0.037 4.313 4.350 0.000 0.000 0.199 180 E C 0.853 177.472 176.600 0.033 0.000 1.069 180 E CA 0.937 57.350 56.400 0.022 0.000 0.876 180 E CB -0.525 29.172 29.700 -0.006 0.000 0.843 180 E HN 0.166 nan 8.360 nan 0.000 0.530 181 A N 0.335 123.175 122.820 0.033 0.000 2.610 181 A HA 0.338 4.658 4.320 0.000 0.000 0.291 181 A C 0.785 178.326 177.584 -0.072 0.000 1.116 181 A CA -0.423 51.597 52.037 -0.027 0.000 0.963 181 A CB 0.465 19.392 19.000 -0.121 0.000 1.220 181 A HN 0.079 nan 8.150 nan 0.000 0.530 182 S N -0.143 115.586 115.700 0.047 0.000 2.588 182 S HA 0.413 4.883 4.470 0.000 0.000 0.245 182 S C 0.599 175.402 174.600 0.339 0.000 1.021 182 S CA 0.571 58.858 58.200 0.146 0.000 1.006 182 S CB -0.305 62.961 63.200 0.109 0.000 0.830 182 S HN 0.910 nan 8.310 nan 0.000 0.468 183 S N 1.845 117.719 115.700 0.291 0.000 3.330 183 S HA -0.298 4.172 4.470 0.000 0.000 0.630 183 S C 1.437 176.088 174.600 0.085 0.000 2.776 183 S CA 1.418 59.723 58.200 0.176 0.000 3.494 183 S CB -1.071 62.216 63.200 0.144 0.000 0.291 183 S HN 0.561 nan 8.310 nan 0.000 1.451 184 K N 0.443 120.864 120.400 0.035 0.000 2.063 184 K HA -0.072 4.248 4.320 0.000 0.000 0.208 184 K C 2.108 178.718 176.600 0.017 0.000 1.048 184 K CA 1.897 58.194 56.287 0.016 0.000 0.928 184 K CB -0.338 32.157 32.500 -0.007 0.000 0.713 184 K HN 0.567 nan 8.250 nan 0.000 0.442 185 I N 0.492 121.053 120.570 -0.015 0.000 2.546 185 I HA -0.146 4.024 4.170 0.000 0.000 0.255 185 I C 2.020 178.148 176.117 0.018 0.000 1.163 185 I CA 0.904 62.173 61.300 -0.052 0.000 1.457 185 I CB -0.140 37.726 38.000 -0.222 0.000 1.092 185 I HN 0.210 nan 8.210 nan 0.000 0.434 186 G N 0.355 109.187 108.800 0.053 0.000 2.394 186 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 186 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 186 G C 1.796 176.761 174.900 0.108 0.000 1.165 186 G CA 0.064 45.260 45.100 0.161 0.000 0.784 186 G HN 0.184 nan 8.290 nan 0.000 0.535 187 R N 0.565 121.109 120.500 0.073 0.000 2.083 187 R HA -0.073 4.267 4.340 0.000 0.000 0.237 187 R C 2.476 178.822 176.300 0.075 0.000 1.137 187 R CA 1.719 57.854 56.100 0.059 0.000 0.951 187 R CB -0.331 29.997 30.300 0.047 0.000 0.851 187 R HN 0.239 nan 8.270 nan 0.000 0.434 188 K N 0.732 121.179 120.400 0.079 0.000 2.097 188 K HA -0.088 4.232 4.320 0.000 0.000 0.206 188 K C 1.976 178.646 176.600 0.117 0.000 1.049 188 K CA 0.741 57.081 56.287 0.088 0.000 0.933 188 K CB -0.468 32.076 32.500 0.073 0.000 0.717 188 K HN 0.089 nan 8.250 nan 0.000 0.442 189 L N 0.595 121.903 121.223 0.142 0.000 2.027 189 L HA -0.126 4.214 4.340 0.000 0.000 0.206 189 L C 1.789 178.706 176.870 0.079 0.000 1.074 189 L CA 1.760 56.684 54.840 0.141 0.000 0.745 189 L CB -0.767 41.379 42.059 0.146 0.000 0.898 189 L HN 0.284 nan 8.230 nan 0.000 0.433 190 L N -0.206 121.045 121.223 0.047 0.000 2.056 190 L HA -0.208 4.132 4.340 0.000 0.000 0.207 190 L C 2.574 179.485 176.870 0.068 0.000 1.078 190 L CA 1.138 56.002 54.840 0.040 0.000 0.749 190 L CB -0.424 41.638 42.059 0.004 0.000 0.901 190 L HN 0.316 nan 8.230 nan 0.000 0.433 191 E N 0.178 120.436 120.200 0.096 0.000 2.070 191 E HA -0.299 4.051 4.350 0.000 0.000 0.197 191 E C 2.094 178.750 176.600 0.095 0.000 1.004 191 E CA 1.422 57.910 56.400 0.145 0.000 0.805 191 E CB -0.036 29.794 29.700 0.217 0.000 0.744 191 E HN 0.146 nan 8.360 nan 0.000 0.451 192 K N 0.853 121.315 120.400 0.104 0.000 2.147 192 K HA -0.105 4.215 4.320 0.000 0.000 0.205 192 K C 1.831 178.473 176.600 0.070 0.000 1.049 192 K CA 0.720 57.040 56.287 0.055 0.000 0.936 192 K CB -0.275 32.235 32.500 0.018 0.000 0.722 192 K HN -0.040 nan 8.250 nan 0.000 0.446 193 V N 0.731 120.748 119.914 0.172 0.000 2.358 193 V HA -0.207 3.913 4.120 0.000 0.000 0.246 193 V C 2.191 178.217 176.094 -0.114 0.000 1.047 193 V CA 1.767 64.147 62.300 0.134 0.000 1.035 193 V CB -0.319 31.617 31.823 0.188 0.000 0.658 193 V HN 0.276 nan 8.190 nan 0.000 0.452 194 I N -0.081 120.401 120.570 -0.147 0.000 2.179 194 I HA -0.249 3.921 4.170 0.000 0.000 0.242 194 I C 2.493 178.395 176.117 -0.358 0.000 1.088 194 I CA 1.680 62.782 61.300 -0.330 0.000 1.357 194 I CB -0.451 37.214 38.000 -0.558 0.000 1.051 194 I HN 0.367 nan 8.210 nan 0.000 0.409 195 E N -0.077 119.976 120.200 -0.245 0.000 2.267 195 E HA -0.230 4.120 4.350 0.000 0.000 0.197 195 E C 2.253 178.767 176.600 -0.144 0.000 0.998 195 E CA 1.212 57.548 56.400 -0.106 0.000 0.830 195 E CB -0.196 29.525 29.700 0.036 0.000 0.751 195 E HN 0.553 nan 8.360 nan 0.000 0.491 196 C N 0.595 119.755 119.300 -0.232 0.000 2.475 196 C HA -0.039 4.421 4.460 0.000 0.000 0.279 196 C C 2.418 177.104 174.990 -0.507 0.000 1.322 196 C CA 0.896 59.729 59.018 -0.309 0.000 1.734 196 C CB -0.650 26.894 27.740 -0.327 0.000 2.005 196 C HN 0.419 nan 8.230 nan 0.000 0.495 197 S N 0.426 115.720 115.700 -0.677 0.000 3.009 197 S HA 0.348 4.818 4.470 0.000 0.000 0.243 197 S C 0.019 174.528 174.600 -0.151 0.000 1.012 197 S CA 0.352 58.225 58.200 -0.546 0.000 1.113 197 S CB -0.813 62.120 63.200 -0.446 0.000 0.827 197 S HN 0.540 nan 8.310 nan 0.000 0.495 198 L N 0.000 121.162 121.223 -0.102 0.000 2.949 198 L HA 0.000 4.340 4.340 0.000 0.000 0.249 198 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 198 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 198 L HN 0.000 nan 8.230 nan 0.000 0.502