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 2eyt_1_A DATA FIRST_RESID 1 DATA SEQUENCE NQVEQSPQSL IILEGKNCTL QcNYTVSPFS NLRWYKQDTG RGPVSLTIMT DATA SEQUENCE FSENTKSNGR XYTATLDADT KQSSLHITAS QLSDSASYIc VVSDRGSTLG DATA SEQUENCE XXRLYFGRGT QLTVWPDIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.540 175.510 0.050 0.000 1.280 1 N CA 0.000 53.091 53.050 0.068 0.000 0.885 1 N CB 0.000 38.531 38.487 0.074 0.000 1.341 2 Q N 0.156 119.988 119.800 0.053 0.000 2.444 2 Q HA 0.223 4.562 4.340 -0.002 0.000 0.206 2 Q C -0.210 175.799 176.000 0.016 0.000 0.948 2 Q CA 0.540 56.339 55.803 -0.007 0.000 0.946 2 Q CB 0.613 29.275 28.738 -0.126 0.000 1.027 2 Q HN 0.265 nan 8.270 nan 0.000 0.513 3 V N 1.446 121.388 119.914 0.046 0.000 2.488 3 V HA 0.243 4.362 4.120 -0.002 0.000 0.293 3 V C -0.752 175.363 176.094 0.034 0.000 1.027 3 V CA -0.670 61.657 62.300 0.045 0.000 0.862 3 V CB 1.764 33.598 31.823 0.019 0.000 1.008 3 V HN 0.097 nan 8.190 nan 0.000 0.428 4 E N 3.549 123.766 120.200 0.028 0.000 2.183 4 E HA 0.620 4.969 4.350 -0.002 0.000 0.271 4 E C -0.993 175.626 176.600 0.031 0.000 0.919 4 E CA -0.710 55.706 56.400 0.028 0.000 0.781 4 E CB 2.536 32.249 29.700 0.022 0.000 1.140 4 E HN 0.619 nan 8.360 nan 0.000 0.402 5 Q N 1.045 120.871 119.800 0.044 0.000 2.345 5 Q HA 0.574 4.913 4.340 -0.002 0.000 0.268 5 Q C -1.090 174.960 176.000 0.084 0.000 1.054 5 Q CA -0.688 55.159 55.803 0.074 0.000 0.835 5 Q CB 2.458 31.245 28.738 0.082 0.000 1.339 5 Q HN 0.323 nan 8.270 nan 0.000 0.447 6 S N 1.611 117.375 115.700 0.107 0.000 2.540 6 S HA 0.628 5.096 4.470 -0.002 0.000 0.275 6 S C -2.600 172.053 174.600 0.089 0.000 1.123 6 S CA -1.399 56.850 58.200 0.082 0.000 0.907 6 S CB 1.411 64.647 63.200 0.060 0.000 1.081 6 S HN 0.375 nan 8.310 nan 0.000 0.476 7 P HA 0.260 nan 4.420 nan 0.000 0.279 7 P C 0.209 177.545 177.300 0.059 0.000 1.282 7 P CA -0.268 62.861 63.100 0.049 0.000 0.788 7 P CB 0.549 32.267 31.700 0.030 0.000 1.139 8 Q N -0.454 119.376 119.800 0.049 0.000 2.079 8 Q HA -0.003 4.336 4.340 -0.002 0.000 0.200 8 Q C 0.850 176.883 176.000 0.055 0.000 0.974 8 Q CA 1.506 57.341 55.803 0.053 0.000 0.840 8 Q CB -0.455 28.308 28.738 0.043 0.000 0.898 8 Q HN 0.695 nan 8.270 nan 0.000 0.430 9 S N -0.882 114.841 115.700 0.038 0.000 2.547 9 S HA 0.689 5.157 4.470 -0.002 0.000 0.270 9 S C -0.841 173.758 174.600 -0.003 0.000 1.150 9 S CA -1.119 57.097 58.200 0.026 0.000 0.850 9 S CB 1.431 64.644 63.200 0.022 0.000 1.118 9 S HN 0.259 nan 8.310 nan 0.000 0.461 10 L N -0.788 120.417 121.223 -0.029 0.000 2.469 10 L HA 0.856 5.195 4.340 -0.002 0.000 0.256 10 L C -1.824 174.958 176.870 -0.146 0.000 1.006 10 L CA -1.365 53.433 54.840 -0.071 0.000 0.832 10 L CB 1.665 43.690 42.059 -0.057 0.000 1.421 10 L HN 0.765 nan 8.230 nan 0.000 0.410 11 I N 3.031 123.473 120.570 -0.215 0.000 2.466 11 I HA 0.561 4.730 4.170 -0.002 0.000 0.289 11 I C -0.459 175.485 176.117 -0.288 0.000 1.026 11 I CA -0.562 60.496 61.300 -0.404 0.000 1.078 11 I CB 2.022 39.596 38.000 -0.709 0.000 1.249 11 I HN 0.651 nan 8.210 nan 0.000 0.429 12 I N 3.668 124.086 120.570 -0.255 0.000 2.892 12 I HA 0.599 4.768 4.170 -0.002 0.000 0.306 12 I C -1.097 174.980 176.117 -0.067 0.000 1.078 12 I CA -1.049 60.176 61.300 -0.125 0.000 1.032 12 I CB 1.966 39.909 38.000 -0.095 0.000 1.229 12 I HN 0.349 nan 8.210 nan 0.000 0.435 13 L N 2.533 123.763 121.223 0.012 0.000 2.399 13 L HA 0.337 4.675 4.340 -0.002 0.000 0.266 13 L C 0.722 177.607 176.870 0.024 0.000 1.114 13 L CA -0.614 54.266 54.840 0.066 0.000 0.804 13 L CB 0.806 42.912 42.059 0.079 0.000 1.146 13 L HN 0.767 nan 8.230 nan 0.000 0.451 14 E N 1.146 121.366 120.200 0.035 0.000 2.459 14 E HA 0.079 4.427 4.350 -0.002 0.000 0.264 14 E C 0.833 177.429 176.600 -0.008 0.000 1.055 14 E CA 0.354 56.758 56.400 0.007 0.000 0.957 14 E CB 0.406 30.111 29.700 0.008 0.000 0.952 14 E HN 0.806 nan 8.360 nan 0.000 0.448 15 G N 2.347 111.134 108.800 -0.023 0.000 2.268 15 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.240 15 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.240 15 G C 0.034 174.913 174.900 -0.034 0.000 1.010 15 G CA 0.439 45.523 45.100 -0.026 0.000 0.618 15 G HN 0.547 nan 8.290 nan 0.000 0.516 16 K N 0.815 121.192 120.400 -0.039 0.000 2.095 16 K HA 0.530 4.849 4.320 -0.002 0.000 0.252 16 K C -0.275 176.274 176.600 -0.086 0.000 0.977 16 K CA -0.851 55.408 56.287 -0.047 0.000 0.900 16 K CB 0.608 33.086 32.500 -0.036 0.000 1.060 16 K HN 0.172 nan 8.250 nan 0.000 0.449 17 N N 0.557 119.199 118.700 -0.096 0.000 2.489 17 N HA 0.385 5.124 4.740 -0.002 0.000 0.284 17 N C -0.423 174.963 175.510 -0.206 0.000 1.158 17 N CA -0.543 52.392 53.050 -0.193 0.000 0.965 17 N CB 1.141 39.533 38.487 -0.158 0.000 1.195 17 N HN 0.710 nan 8.380 nan 0.000 0.506 18 C N -1.725 117.371 119.300 -0.340 0.000 3.241 18 C HA 0.806 5.265 4.460 -0.002 0.000 0.312 18 C C -0.699 174.108 174.990 -0.306 0.000 1.350 18 C CA -0.641 58.230 59.018 -0.245 0.000 1.415 18 C CB 1.267 28.899 27.740 -0.179 0.000 1.770 18 C HN 0.613 nan 8.230 nan 0.000 0.466 19 T N 2.659 117.134 114.554 -0.132 0.000 2.890 19 T HA 0.571 4.919 4.350 -0.002 0.000 0.295 19 T C -0.575 174.075 174.700 -0.084 0.000 0.993 19 T CA -0.215 61.847 62.100 -0.063 0.000 0.979 19 T CB 0.838 69.760 68.868 0.090 0.000 0.967 19 T HN 0.683 nan 8.240 nan 0.000 0.441 20 L N 2.722 123.849 121.223 -0.160 0.000 2.343 20 L HA 0.609 4.947 4.340 -0.002 0.000 0.275 20 L C 0.243 177.148 176.870 0.060 0.000 1.056 20 L CA -1.078 53.725 54.840 -0.061 0.000 0.804 20 L CB 0.920 42.928 42.059 -0.085 0.000 1.203 20 L HN 0.336 nan 8.230 nan 0.000 0.440 21 Q N 1.425 121.349 119.800 0.206 0.000 2.342 21 Q HA 0.428 4.766 4.340 -0.002 0.000 0.267 21 Q C -1.303 174.894 176.000 0.328 0.000 1.038 21 Q CA -0.409 55.541 55.803 0.246 0.000 0.832 21 Q CB 2.996 31.809 28.738 0.126 0.000 1.323 21 Q HN 0.728 nan 8.270 nan 0.000 0.448 22 c N 3.510 122.301 118.600 0.318 0.000 2.431 22 c HA 0.568 5.136 4.570 -0.002 0.000 0.321 22 c C -1.040 173.116 174.090 0.110 0.000 1.202 22 c CA -0.385 56.037 56.329 0.154 0.000 1.398 22 c CB 0.397 42.909 42.510 0.003 0.000 2.047 22 c HN 0.776 nan 8.230 nan 0.000 0.465 23 N N 3.706 122.437 118.700 0.053 0.000 2.284 23 N HA 0.585 5.324 4.740 -0.002 0.000 0.300 23 N C -1.643 173.874 175.510 0.012 0.000 1.047 23 N CA -0.190 52.846 53.050 -0.023 0.000 0.821 23 N CB 2.223 40.678 38.487 -0.054 0.000 1.337 23 N HN 0.828 nan 8.380 nan 0.000 0.482 24 Y N -1.993 118.246 120.300 -0.102 0.000 2.576 24 Y HA 0.526 5.074 4.550 -0.002 0.000 0.346 24 Y C 0.670 176.497 175.900 -0.122 0.000 1.018 24 Y CA -0.935 57.095 58.100 -0.116 0.000 1.050 24 Y CB 1.112 39.492 38.460 -0.134 0.000 1.280 24 Y HN 0.420 nan 8.280 nan 0.000 0.474 25 T N -1.720 112.864 114.554 0.051 0.000 3.084 25 T HA 0.235 4.583 4.350 -0.002 0.000 0.270 25 T C -0.124 174.590 174.700 0.024 0.000 1.008 25 T CA -0.101 61.989 62.100 -0.016 0.000 0.900 25 T CB -0.486 68.355 68.868 -0.045 0.000 1.084 25 T HN 0.457 nan 8.240 nan 0.000 0.538 26 V N 2.519 122.477 119.914 0.074 0.000 2.584 26 V HA 0.356 4.475 4.120 -0.002 0.000 0.303 26 V C 0.448 176.570 176.094 0.047 0.000 1.035 26 V CA 0.312 62.551 62.300 -0.102 0.000 1.172 26 V CB 0.676 32.329 31.823 -0.284 0.000 0.896 26 V HN 0.576 nan 8.190 nan 0.000 0.486 27 S N 5.822 121.510 115.700 -0.019 0.000 2.614 27 S HA 0.668 5.137 4.470 -0.002 0.000 0.275 27 S C -2.138 172.468 174.600 0.011 0.000 1.161 27 S CA -1.005 57.211 58.200 0.027 0.000 0.969 27 S CB 1.697 64.904 63.200 0.013 0.000 1.059 27 S HN 0.786 nan 8.310 nan 0.000 0.482 28 P HA 0.470 nan 4.420 nan 0.000 0.279 28 P C -1.284 176.072 177.300 0.092 0.000 1.282 28 P CA -0.458 62.663 63.100 0.036 0.000 0.788 28 P CB 0.340 32.033 31.700 -0.011 0.000 1.139 29 F N -0.525 119.382 119.950 -0.072 0.000 2.529 29 F HA 0.436 4.962 4.527 -0.003 0.000 0.320 29 F C 0.897 176.680 175.800 -0.029 0.000 1.118 29 F CA -0.278 57.681 58.000 -0.068 0.000 0.915 29 F CB 2.146 41.138 39.000 -0.014 0.000 1.161 29 F HN 0.288 nan 8.300 nan 0.000 0.445 30 S N 3.626 118.872 115.700 -0.757 0.000 2.641 30 S HA 0.279 4.748 4.470 -0.002 0.000 0.239 30 S C -0.421 173.768 174.600 -0.685 0.000 1.081 30 S CA 0.671 58.589 58.200 -0.470 0.000 0.904 30 S CB -0.317 62.748 63.200 -0.225 0.000 0.803 30 S HN 0.860 nan 8.310 nan 0.000 0.510 31 N N 0.066 118.163 118.700 -1.006 0.000 2.823 31 N HA 0.480 5.219 4.740 -0.002 0.000 0.251 31 N C -1.734 173.514 175.510 -0.436 0.000 1.392 31 N CA -0.953 51.719 53.050 -0.629 0.000 0.864 31 N CB 1.111 39.441 38.487 -0.262 0.000 1.481 31 N HN 0.166 nan 8.380 nan 0.000 0.508 32 L N 0.236 121.410 121.223 -0.082 0.000 2.408 32 L HA 0.677 5.015 4.340 -0.002 0.000 0.268 32 L C -1.208 175.604 176.870 -0.096 0.000 0.986 32 L CA -0.350 54.468 54.840 -0.036 0.000 0.820 32 L CB 1.680 43.842 42.059 0.171 0.000 1.303 32 L HN 0.928 nan 8.230 nan 0.000 0.411 33 R N 3.194 123.525 120.500 -0.281 0.000 2.837 33 R HA 0.581 4.919 4.340 -0.002 0.000 0.271 33 R C -1.831 174.208 176.300 -0.436 0.000 0.993 33 R CA -0.548 55.398 56.100 -0.256 0.000 0.931 33 R CB 1.937 32.023 30.300 -0.356 0.000 1.206 33 R HN 0.549 nan 8.270 nan 0.000 0.474 34 W N 1.270 122.481 121.300 -0.149 0.000 2.538 34 W HA 0.406 5.064 4.660 -0.003 0.000 0.322 34 W C -0.918 175.636 176.519 0.059 0.000 1.028 34 W CA -0.333 56.964 57.345 -0.081 0.000 1.228 34 W CB 1.147 30.605 29.460 -0.002 0.000 1.356 34 W HN 0.329 nan 8.180 nan 0.000 0.452 35 Y N 2.172 122.571 120.300 0.166 0.000 2.420 35 Y HA 0.417 4.966 4.550 -0.002 0.000 0.334 35 Y C 0.184 176.125 175.900 0.069 0.000 1.094 35 Y CA -2.413 55.739 58.100 0.086 0.000 1.126 35 Y CB 1.555 40.043 38.460 0.047 0.000 1.217 35 Y HN 0.214 nan 8.280 nan 0.000 0.462 36 K N 2.345 122.806 120.400 0.103 0.000 2.235 36 K HA 0.332 4.650 4.320 -0.002 0.000 0.266 36 K C -1.102 175.405 176.600 -0.155 0.000 0.980 36 K CA -0.604 55.568 56.287 -0.192 0.000 0.849 36 K CB 0.963 33.313 32.500 -0.250 0.000 1.098 36 K HN 0.804 nan 8.250 nan 0.000 0.445 37 Q N 4.223 123.899 119.800 -0.206 0.000 2.339 37 Q HA 0.171 4.510 4.340 -0.002 0.000 0.268 37 Q C -1.155 174.769 176.000 -0.128 0.000 1.027 37 Q CA -0.806 54.930 55.803 -0.113 0.000 0.759 37 Q CB 1.156 29.873 28.738 -0.035 0.000 1.244 37 Q HN 0.588 nan 8.270 nan 0.000 0.464 38 D N 2.365 122.710 120.400 -0.091 0.000 2.362 38 D HA 0.069 4.708 4.640 -0.002 0.000 0.242 38 D C -0.244 176.038 176.300 -0.030 0.000 1.132 38 D CA 0.199 54.166 54.000 -0.055 0.000 0.907 38 D CB 1.104 41.885 40.800 -0.030 0.000 1.195 38 D HN 0.461 nan 8.370 nan 0.000 0.429 39 T N 0.823 115.371 114.554 -0.011 0.000 2.866 39 T HA 0.325 4.673 4.350 -0.002 0.000 0.293 39 T C 1.400 176.101 174.700 0.002 0.000 1.005 39 T CA 0.916 63.019 62.100 0.004 0.000 1.162 39 T CB 0.374 69.254 68.868 0.021 0.000 0.968 39 T HN 0.610 nan 8.240 nan 0.000 0.530 40 G N 3.314 112.115 108.800 0.001 0.000 2.184 40 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.264 40 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.264 40 G C 0.276 175.171 174.900 -0.009 0.000 0.975 40 G CA 0.329 45.428 45.100 -0.001 0.000 0.642 40 G HN 0.700 nan 8.290 nan 0.000 0.536 41 R N -0.433 120.058 120.500 -0.015 0.000 2.923 41 R HA 0.637 4.976 4.340 -0.002 0.000 0.252 41 R C 0.674 176.955 176.300 -0.031 0.000 1.130 41 R CA -0.152 55.935 56.100 -0.022 0.000 1.043 41 R CB 1.103 31.389 30.300 -0.023 0.000 1.205 41 R HN 0.304 nan 8.270 nan 0.000 0.495 42 G N 1.311 110.087 108.800 -0.040 0.000 2.400 42 G HA2 0.419 4.377 3.960 -0.002 0.000 0.301 42 G HA3 0.419 4.377 3.960 -0.002 0.000 0.301 42 G C -2.374 172.482 174.900 -0.073 0.000 1.154 42 G CA -1.233 43.836 45.100 -0.053 0.000 0.852 42 G HN 0.272 nan 8.290 nan 0.000 0.511 43 P HA 0.146 nan 4.420 nan 0.000 0.267 43 P C -0.427 176.746 177.300 -0.211 0.000 1.195 43 P CA -0.186 62.843 63.100 -0.118 0.000 0.773 43 P CB 0.804 32.445 31.700 -0.099 0.000 0.837 44 V N 1.764 121.575 119.914 -0.171 0.000 2.540 44 V HA 0.254 4.373 4.120 -0.002 0.000 0.302 44 V C 0.352 176.377 176.094 -0.116 0.000 1.035 44 V CA -0.588 61.621 62.300 -0.152 0.000 0.873 44 V CB 1.845 33.631 31.823 -0.061 0.000 0.992 44 V HN 0.518 nan 8.190 nan 0.000 0.428 45 S N 3.450 119.074 115.700 -0.126 0.000 2.516 45 S HA 0.330 4.798 4.470 -0.002 0.000 0.282 45 S C 0.906 175.605 174.600 0.165 0.000 1.286 45 S CA -0.262 58.029 58.200 0.152 0.000 1.066 45 S CB 0.214 63.502 63.200 0.147 0.000 0.884 45 S HN 0.589 nan 8.310 nan 0.000 0.491 46 L N 3.790 125.151 121.223 0.230 0.000 2.221 46 L HA 0.234 4.572 4.340 -0.002 0.000 0.202 46 L C 0.707 177.671 176.870 0.156 0.000 1.074 46 L CA 0.296 55.220 54.840 0.139 0.000 0.795 46 L CB -0.050 42.046 42.059 0.062 0.000 0.960 46 L HN 0.733 nan 8.230 nan 0.000 0.458 47 T N -1.697 112.972 114.554 0.192 0.000 3.159 47 T HA 0.584 4.932 4.350 -0.002 0.000 0.343 47 T C -0.899 173.893 174.700 0.152 0.000 1.364 47 T CA -0.591 61.608 62.100 0.165 0.000 1.102 47 T CB 1.757 70.733 68.868 0.181 0.000 1.263 47 T HN -0.079 nan 8.240 nan 0.000 0.477 48 I N 2.218 122.851 120.570 0.105 0.000 2.509 48 I HA 0.679 4.847 4.170 -0.002 0.000 0.293 48 I C -0.348 175.805 176.117 0.061 0.000 1.020 48 I CA -1.022 60.317 61.300 0.064 0.000 1.088 48 I CB 2.129 40.149 38.000 0.034 0.000 1.267 48 I HN 0.539 nan 8.210 nan 0.000 0.430 49 M N 4.226 123.862 119.600 0.061 0.000 2.457 49 M HA 0.443 4.922 4.480 -0.002 0.000 0.300 49 M C -0.259 176.065 176.300 0.041 0.000 1.141 49 M CA -0.650 54.690 55.300 0.067 0.000 0.901 49 M CB 2.671 35.351 32.600 0.133 0.000 1.687 49 M HN 0.733 nan 8.290 nan 0.000 0.449 50 T N -1.540 113.005 114.554 -0.015 0.000 2.862 50 T HA 0.412 4.760 4.350 -0.002 0.000 0.276 50 T C 0.810 175.540 174.700 0.050 0.000 0.974 50 T CA -0.702 61.349 62.100 -0.082 0.000 0.966 50 T CB 0.422 69.135 68.868 -0.259 0.000 1.072 50 T HN 0.603 nan 8.240 nan 0.000 0.538 51 F N -0.695 119.373 119.950 0.197 0.000 2.494 51 F HA 0.193 4.718 4.527 -0.003 0.000 0.298 51 F C 1.782 177.700 175.800 0.196 0.000 1.106 51 F CA 0.217 58.441 58.000 0.373 0.000 1.452 51 F CB -0.843 38.393 39.000 0.393 0.000 1.085 51 F HN 0.379 nan 8.300 nan 0.000 0.569 52 S N -0.483 115.034 115.700 -0.305 0.000 2.539 52 S HA 0.062 4.531 4.470 -0.002 0.000 0.221 52 S C 0.276 174.833 174.600 -0.073 0.000 0.987 52 S CA -0.458 57.646 58.200 -0.160 0.000 0.929 52 S CB -0.334 62.668 63.200 -0.330 0.000 0.832 52 S HN 0.605 nan 8.310 nan 0.000 0.492 53 E N 0.878 121.051 120.200 -0.046 0.000 2.179 53 E HA 0.405 4.754 4.350 -0.002 0.000 0.275 53 E C -0.330 176.297 176.600 0.045 0.000 0.945 53 E CA -0.756 55.642 56.400 -0.005 0.000 0.792 53 E CB 0.796 30.485 29.700 -0.018 0.000 1.125 53 E HN -0.155 nan 8.360 nan 0.000 0.397 54 N N 1.106 119.828 118.700 0.036 0.000 2.250 54 N HA -0.028 4.711 4.740 -0.002 0.000 0.181 54 N C -0.055 175.484 175.510 0.049 0.000 1.017 54 N CA 1.096 54.172 53.050 0.043 0.000 0.866 54 N CB 0.424 38.925 38.487 0.024 0.000 0.985 54 N HN 0.652 nan 8.380 nan 0.000 0.429 55 T N -0.226 114.353 114.554 0.042 0.000 3.047 55 T HA 0.350 4.699 4.350 -0.002 0.000 0.340 55 T C -2.048 172.677 174.700 0.041 0.000 1.421 55 T CA -0.790 61.334 62.100 0.039 0.000 1.090 55 T CB 1.018 69.897 68.868 0.018 0.000 1.292 55 T HN -0.261 nan 8.240 nan 0.000 0.480 56 K N 2.303 122.734 120.400 0.052 0.000 2.513 56 K HA 0.562 4.880 4.320 -0.002 0.000 0.251 56 K C -1.118 175.517 176.600 0.058 0.000 0.939 56 K CA -0.692 55.629 56.287 0.056 0.000 0.793 56 K CB 2.099 34.644 32.500 0.074 0.000 1.241 56 K HN 0.675 nan 8.250 nan 0.000 0.431 57 S N 2.203 117.936 115.700 0.056 0.000 2.537 57 S HA 0.509 4.978 4.470 -0.002 0.000 0.301 57 S C -0.855 173.797 174.600 0.087 0.000 1.092 57 S CA -0.571 57.667 58.200 0.064 0.000 1.048 57 S CB 0.908 64.133 63.200 0.042 0.000 1.053 57 S HN 0.577 nan 8.310 nan 0.000 0.501 58 N N 2.174 120.951 118.700 0.128 0.000 2.640 58 N HA 0.440 5.178 4.740 -0.002 0.000 0.262 58 N C 0.438 176.045 175.510 0.162 0.000 1.174 58 N CA 0.759 53.903 53.050 0.156 0.000 0.791 58 N CB 0.640 39.246 38.487 0.200 0.000 1.279 58 N HN 1.137 nan 8.380 nan 0.000 0.535 59 G N 3.162 112.000 108.800 0.063 0.000 2.561 59 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.289 59 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.289 59 G C -0.066 174.780 174.900 -0.089 0.000 1.169 59 G CA 0.224 45.313 45.100 -0.018 0.000 0.980 59 G HN 0.713 nan 8.290 nan 0.000 0.550 63 T N 2.845 117.448 114.554 0.082 0.000 2.864 63 T HA 0.740 5.088 4.350 -0.002 0.000 0.299 63 T C -0.375 174.304 174.700 -0.036 0.000 1.011 63 T CA -0.585 61.538 62.100 0.038 0.000 0.975 63 T CB 1.118 70.014 68.868 0.046 0.000 0.962 63 T HN 0.690 nan 8.240 nan 0.000 0.448 64 A N 2.975 125.768 122.820 -0.045 0.000 2.303 64 A HA 0.820 5.139 4.320 -0.002 0.000 0.317 64 A C 0.235 177.827 177.584 0.013 0.000 1.149 64 A CA -0.486 51.499 52.037 -0.087 0.000 0.822 64 A CB 0.773 19.775 19.000 0.003 0.000 1.131 64 A HN 0.655 nan 8.150 nan 0.000 0.493 65 T N 1.273 115.851 114.554 0.040 0.000 2.876 65 T HA 0.563 4.911 4.350 -0.002 0.000 0.289 65 T C -1.368 173.410 174.700 0.130 0.000 1.014 65 T CA -0.202 61.937 62.100 0.065 0.000 0.986 65 T CB 1.112 69.992 68.868 0.020 0.000 1.021 65 T HN 0.714 nan 8.240 nan 0.000 0.458 66 L N 3.122 124.415 121.223 0.117 0.000 2.410 66 L HA 0.739 5.078 4.340 -0.002 0.000 0.270 66 L C -1.542 175.378 176.870 0.084 0.000 0.983 66 L CA -0.461 54.459 54.840 0.134 0.000 0.822 66 L CB 2.106 44.274 42.059 0.181 0.000 1.285 66 L HN 0.492 nan 8.230 nan 0.000 0.409 67 D N 3.603 124.035 120.400 0.053 0.000 2.432 67 D HA 0.476 5.114 4.640 -0.002 0.000 0.265 67 D C 0.816 177.101 176.300 -0.025 0.000 1.160 67 D CA 0.260 54.270 54.000 0.016 0.000 0.911 67 D CB 1.680 42.475 40.800 -0.008 0.000 1.052 67 D HN 0.716 nan 8.370 nan 0.000 0.508 68 A N 3.235 126.061 122.820 0.010 0.000 2.024 68 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 68 A C 1.696 179.239 177.584 -0.067 0.000 1.164 68 A CA 1.336 53.350 52.037 -0.037 0.000 0.643 68 A CB -0.112 18.969 19.000 0.134 0.000 0.806 68 A HN 0.502 nan 8.150 nan 0.000 0.451 69 D N -0.388 119.991 120.400 -0.034 0.000 2.097 69 D HA -0.103 4.535 4.640 -0.002 0.000 0.195 69 D C 1.997 178.234 176.300 -0.105 0.000 0.989 69 D CA 2.129 56.101 54.000 -0.048 0.000 0.827 69 D CB -0.534 40.254 40.800 -0.021 0.000 0.966 69 D HN 0.619 nan 8.370 nan 0.000 0.456 70 T N -2.190 112.288 114.554 -0.127 0.000 3.122 70 T HA 0.177 4.526 4.350 -0.002 0.000 0.250 70 T C 0.469 174.997 174.700 -0.287 0.000 1.067 70 T CA -0.380 61.622 62.100 -0.163 0.000 0.966 70 T CB -0.035 68.767 68.868 -0.110 0.000 1.002 70 T HN 0.053 nan 8.240 nan 0.000 0.542 71 K N 0.604 120.749 120.400 -0.426 0.000 3.148 71 K HA -0.203 4.116 4.320 -0.002 0.000 0.267 71 K C -0.275 175.887 176.600 -0.729 0.000 0.996 71 K CA 0.372 56.072 56.287 -0.978 0.000 0.737 71 K CB -1.531 30.222 32.500 -1.245 0.000 1.308 71 K HN 0.679 nan 8.250 nan 0.000 0.470 72 Q N 0.634 120.273 119.800 -0.270 0.000 2.305 72 Q HA 0.453 4.791 4.340 -0.002 0.000 0.271 72 Q C -1.568 174.479 176.000 0.078 0.000 1.046 72 Q CA -0.491 55.270 55.803 -0.069 0.000 0.798 72 Q CB 2.396 31.094 28.738 -0.067 0.000 1.286 72 Q HN 0.183 nan 8.270 nan 0.000 0.435 73 S N 1.677 117.488 115.700 0.185 0.000 2.542 73 S HA 0.772 5.240 4.470 -0.002 0.000 0.293 73 S C -1.328 173.478 174.600 0.343 0.000 1.089 73 S CA -0.366 58.008 58.200 0.290 0.000 0.961 73 S CB 1.808 65.265 63.200 0.429 0.000 1.062 73 S HN 0.528 nan 8.310 nan 0.000 0.483 74 S N 2.698 118.530 115.700 0.220 0.000 2.500 74 S HA 0.576 5.044 4.470 -0.002 0.000 0.301 74 S C -1.273 173.187 174.600 -0.233 0.000 1.092 74 S CA -0.564 57.675 58.200 0.066 0.000 1.030 74 S CB 1.399 64.610 63.200 0.020 0.000 1.031 74 S HN 0.690 nan 8.310 nan 0.000 0.483 75 L N 3.594 124.395 121.223 -0.703 0.000 2.265 75 L HA 0.492 4.830 4.340 -0.002 0.000 0.289 75 L C -0.686 175.940 176.870 -0.406 0.000 1.033 75 L CA -0.159 54.147 54.840 -0.890 0.000 0.814 75 L CB 0.453 41.495 42.059 -1.695 0.000 1.203 75 L HN 0.766 nan 8.230 nan 0.000 0.423 76 H N 4.686 123.574 119.070 -0.304 0.000 2.467 76 H HA 0.583 5.138 4.556 -0.002 0.000 0.326 76 H C -0.938 174.305 175.328 -0.142 0.000 1.094 76 H CA -0.313 55.621 56.048 -0.190 0.000 1.253 76 H CB 0.982 30.666 29.762 -0.129 0.000 1.439 76 H HN 0.593 nan 8.280 nan 0.000 0.479 77 I N 5.088 125.361 120.570 -0.494 0.000 2.355 77 I HA 0.189 4.358 4.170 -0.002 0.000 0.288 77 I C -0.130 175.746 176.117 -0.401 0.000 0.999 77 I CA -0.522 60.582 61.300 -0.326 0.000 1.163 77 I CB 1.691 39.550 38.000 -0.234 0.000 1.316 77 I HN 0.589 nan 8.210 nan 0.000 0.454 78 T N 4.807 119.208 114.554 -0.255 0.000 2.882 78 T HA 0.425 4.774 4.350 -0.002 0.000 0.287 78 T C 0.664 175.269 174.700 -0.158 0.000 0.992 78 T CA -0.102 61.898 62.100 -0.168 0.000 1.076 78 T CB 1.401 70.229 68.868 -0.068 0.000 0.961 78 T HN 0.834 nan 8.240 nan 0.000 0.490 79 A N 2.763 125.515 122.820 -0.114 0.000 2.560 79 A HA -0.105 4.213 4.320 -0.002 0.000 0.299 79 A C 0.935 178.463 177.584 -0.094 0.000 1.484 79 A CA 0.370 52.354 52.037 -0.088 0.000 0.749 79 A CB -2.408 16.548 19.000 -0.072 0.000 1.072 79 A HN 1.454 nan 8.150 nan 0.000 0.426 80 S N -0.162 115.480 115.700 -0.097 0.000 2.561 80 S HA 0.368 4.837 4.470 -0.002 0.000 0.294 80 S C 0.162 174.737 174.600 -0.043 0.000 1.294 80 S CA 0.554 58.708 58.200 -0.077 0.000 1.055 80 S CB 0.557 63.715 63.200 -0.071 0.000 0.819 80 S HN 1.537 nan 8.310 nan 0.000 0.503 81 Q N 2.067 121.854 119.800 -0.022 0.000 2.552 81 Q HA 0.538 4.877 4.340 -0.002 0.000 0.289 81 Q C 0.611 176.629 176.000 0.030 0.000 1.097 81 Q CA -1.182 54.621 55.803 -0.001 0.000 0.812 81 Q CB 0.850 29.583 28.738 -0.008 0.000 1.460 81 Q HN 0.521 nan 8.270 nan 0.000 0.452 82 L N 0.644 121.889 121.223 0.036 0.000 2.043 82 L HA -0.251 4.087 4.340 -0.002 0.000 0.212 82 L C 2.440 179.352 176.870 0.069 0.000 1.075 82 L CA 2.175 57.049 54.840 0.056 0.000 0.752 82 L CB -0.625 41.464 42.059 0.050 0.000 0.891 82 L HN 0.885 nan 8.230 nan 0.000 0.432 83 S N -1.606 114.133 115.700 0.065 0.000 2.474 83 S HA -0.151 4.318 4.470 -0.002 0.000 0.235 83 S C 1.366 176.038 174.600 0.121 0.000 0.997 83 S CA 0.942 59.190 58.200 0.079 0.000 0.949 83 S CB -0.407 62.835 63.200 0.070 0.000 0.766 83 S HN 0.383 nan 8.310 nan 0.000 0.517 84 D N 2.080 122.568 120.400 0.147 0.000 2.350 84 D HA 0.051 4.689 4.640 -0.002 0.000 0.216 84 D C 0.095 176.547 176.300 0.255 0.000 0.968 84 D CA 0.450 54.604 54.000 0.257 0.000 0.894 84 D CB -0.314 40.611 40.800 0.210 0.000 0.909 84 D HN 0.338 nan 8.370 nan 0.000 0.520 85 S N 0.510 116.297 115.700 0.144 0.000 2.509 85 S HA 0.414 4.883 4.470 -0.002 0.000 0.287 85 S C 0.321 174.964 174.600 0.071 0.000 1.248 85 S CA -0.125 58.141 58.200 0.110 0.000 1.089 85 S CB 0.704 63.950 63.200 0.077 0.000 0.900 85 S HN 0.358 nan 8.310 nan 0.000 0.496 86 A N 2.825 125.679 122.820 0.056 0.000 2.415 86 A HA 0.652 4.970 4.320 -0.002 0.000 0.294 86 A C -0.649 176.865 177.584 -0.116 0.000 1.019 86 A CA -0.736 51.241 52.037 -0.099 0.000 0.603 86 A CB 0.393 19.223 19.000 -0.284 0.000 1.382 86 A HN 0.584 nan 8.150 nan 0.000 0.483 87 S N -0.418 115.179 115.700 -0.171 0.000 2.457 87 S HA 0.689 5.158 4.470 -0.002 0.000 0.289 87 S C -1.449 173.043 174.600 -0.179 0.000 1.163 87 S CA -0.131 58.034 58.200 -0.059 0.000 1.078 87 S CB -0.084 63.118 63.200 0.004 0.000 0.987 87 S HN 0.545 nan 8.310 nan 0.000 0.482 88 Y N 4.370 124.751 120.300 0.135 0.000 2.331 88 Y HA 0.557 5.106 4.550 -0.002 0.000 0.338 88 Y C 0.131 176.171 175.900 0.234 0.000 0.992 88 Y CA -0.763 57.460 58.100 0.205 0.000 1.121 88 Y CB 1.129 39.728 38.460 0.230 0.000 1.184 88 Y HN 0.506 nan 8.280 nan 0.000 0.469 89 I N 3.162 123.914 120.570 0.304 0.000 2.406 89 I HA 0.297 4.465 4.170 -0.002 0.000 0.290 89 I C -0.653 175.313 176.117 -0.252 0.000 0.999 89 I CA -0.680 60.674 61.300 0.089 0.000 1.124 89 I CB 1.402 39.501 38.000 0.165 0.000 1.289 89 I HN 0.569 nan 8.210 nan 0.000 0.441 90 c N 8.047 126.317 118.600 -0.550 0.000 2.347 90 c HA 0.706 5.274 4.570 -0.002 0.000 0.353 90 c C 0.204 173.887 174.090 -0.678 0.000 1.273 90 c CA -0.308 55.428 56.329 -0.988 0.000 1.861 90 c CB -0.305 41.573 42.510 -1.052 0.000 2.420 90 c HN 0.636 nan 8.230 nan 0.000 0.542 91 V N 6.115 125.550 119.914 -0.799 0.000 2.656 91 V HA 0.874 4.992 4.120 -0.002 0.000 0.307 91 V C -0.758 175.023 176.094 -0.521 0.000 1.051 91 V CA -0.365 61.475 62.300 -0.768 0.000 0.893 91 V CB 1.506 32.575 31.823 -1.258 0.000 0.999 91 V HN 0.629 nan 8.190 nan 0.000 0.426 92 V N 3.644 123.360 119.914 -0.329 0.000 2.604 92 V HA 0.716 4.835 4.120 -0.002 0.000 0.305 92 V C 0.152 176.201 176.094 -0.074 0.000 1.043 92 V CA -0.160 62.014 62.300 -0.211 0.000 0.888 92 V CB 1.899 33.578 31.823 -0.239 0.000 0.995 92 V HN 1.130 nan 8.190 nan 0.000 0.429 93 S N 1.326 116.940 115.700 -0.143 0.000 2.482 93 S HA 0.368 4.836 4.470 -0.002 0.000 0.303 93 S C 0.602 175.140 174.600 -0.104 0.000 1.091 93 S CA -0.547 57.610 58.200 -0.071 0.000 1.057 93 S CB 1.445 64.562 63.200 -0.138 0.000 1.031 93 S HN 0.918 nan 8.310 nan 0.000 0.485 94 D N 3.938 124.364 120.400 0.043 0.000 2.249 94 D HA 0.029 4.667 4.640 -0.002 0.000 0.205 94 D C 0.276 176.550 176.300 -0.044 0.000 0.962 94 D CA 0.722 54.733 54.000 0.018 0.000 0.860 94 D CB 0.103 40.981 40.800 0.129 0.000 0.955 94 D HN 0.441 nan 8.370 nan 0.000 0.505 95 R N -0.821 119.653 120.500 -0.042 0.000 2.673 95 R HA 0.587 4.926 4.340 -0.002 0.000 0.281 95 R C -0.270 176.001 176.300 -0.049 0.000 0.991 95 R CA -0.673 55.403 56.100 -0.040 0.000 0.896 95 R CB 2.364 32.658 30.300 -0.010 0.000 1.201 95 R HN 0.027 nan 8.270 nan 0.000 0.457 96 G N 1.196 109.975 108.800 -0.036 0.000 3.343 96 G HA2 0.362 4.320 3.960 -0.002 0.000 0.279 96 G HA3 0.362 4.320 3.960 -0.002 0.000 0.279 96 G C -0.183 174.709 174.900 -0.013 0.000 0.919 96 G CA 0.087 45.169 45.100 -0.029 0.000 1.812 96 G HN 0.583 nan 8.290 nan 0.000 0.584 97 S N -1.332 114.359 115.700 -0.015 0.000 2.654 97 S HA 0.278 4.747 4.470 -0.002 0.000 0.267 97 S C 1.205 175.802 174.600 -0.006 0.000 1.151 97 S CA 0.351 58.547 58.200 -0.007 0.000 0.873 97 S CB 0.232 63.431 63.200 -0.002 0.000 1.181 97 S HN 0.686 nan 8.310 nan 0.000 0.489 98 T N -0.114 114.438 114.554 -0.003 0.000 2.897 98 T HA 0.006 4.355 4.350 -0.002 0.000 0.271 98 T C 1.585 176.284 174.700 -0.003 0.000 1.084 98 T CA 1.553 63.651 62.100 -0.002 0.000 1.123 98 T CB -0.815 68.052 68.868 -0.001 0.000 0.865 98 T HN 0.546 nan 8.240 nan 0.000 0.496 99 L N 0.507 121.729 121.223 -0.002 0.000 2.567 99 L HA 0.354 4.692 4.340 -0.002 0.000 0.225 99 L C 1.936 178.806 176.870 -0.001 0.000 1.119 99 L CA -0.216 54.623 54.840 -0.001 0.000 0.871 99 L CB -0.780 41.280 42.059 0.001 0.000 1.036 99 L HN 0.380 nan 8.230 nan 0.000 0.459 104 L N 2.309 123.443 121.223 -0.148 0.000 2.295 104 L HA 0.522 4.861 4.340 -0.002 0.000 0.285 104 L C -1.053 175.719 176.870 -0.163 0.000 1.035 104 L CA -0.681 54.106 54.840 -0.088 0.000 0.806 104 L CB 0.855 42.946 42.059 0.053 0.000 1.214 104 L HN 0.497 nan 8.230 nan 0.000 0.426 105 Y N 2.457 122.725 120.300 -0.054 0.000 2.328 105 Y HA 0.408 4.957 4.550 -0.002 0.000 0.333 105 Y C -0.412 175.441 175.900 -0.079 0.000 0.958 105 Y CA -0.499 57.616 58.100 0.025 0.000 1.167 105 Y CB 1.130 39.580 38.460 -0.017 0.000 1.151 105 Y HN 0.274 nan 8.280 nan 0.000 0.470 106 F N 1.859 121.834 119.950 0.042 0.000 2.410 106 F HA 0.542 5.067 4.527 -0.003 0.000 0.349 106 F C 1.078 176.877 175.800 -0.002 0.000 1.117 106 F CA -0.999 56.993 58.000 -0.013 0.000 1.104 106 F CB 1.021 40.019 39.000 -0.004 0.000 1.122 106 F HN 0.584 nan 8.300 nan 0.000 0.483 107 G N 2.752 111.590 108.800 0.064 0.000 2.667 107 G HA2 0.159 4.118 3.960 -0.002 0.000 0.250 107 G HA3 0.159 4.118 3.960 -0.002 0.000 0.250 107 G C 0.773 175.734 174.900 0.102 0.000 1.212 107 G CA -0.654 44.475 45.100 0.049 0.000 0.874 107 G HN 0.755 nan 8.290 nan 0.000 0.561 108 R N 0.136 120.684 120.500 0.081 0.000 2.280 108 R HA 0.215 4.554 4.340 -0.002 0.000 0.207 108 R C 1.359 177.714 176.300 0.091 0.000 1.043 108 R CA 0.659 56.809 56.100 0.083 0.000 1.006 108 R CB -0.296 30.043 30.300 0.066 0.000 0.885 108 R HN 0.982 nan 8.270 nan 0.000 0.467 109 G N 0.337 109.194 108.800 0.094 0.000 2.733 109 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.686 109 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.686 109 G C -0.630 174.356 174.900 0.142 0.000 1.373 109 G CA -0.772 44.404 45.100 0.128 0.000 0.838 109 G HN 0.090 nan 8.290 nan 0.000 0.588 110 T N 1.794 116.471 114.554 0.205 0.000 2.779 110 T HA 0.520 4.868 4.350 -0.002 0.000 0.280 110 T C 0.284 175.106 174.700 0.203 0.000 0.987 110 T CA -0.257 61.957 62.100 0.190 0.000 0.966 110 T CB 1.614 70.609 68.868 0.212 0.000 0.933 110 T HN 0.732 nan 8.240 nan 0.000 0.442 111 Q N 2.878 122.757 119.800 0.132 0.000 2.293 111 Q HA 0.481 4.820 4.340 -0.002 0.000 0.263 111 Q C -1.139 174.924 176.000 0.105 0.000 1.002 111 Q CA -0.408 55.462 55.803 0.111 0.000 0.910 111 Q CB 0.400 29.178 28.738 0.066 0.000 1.185 111 Q HN 0.537 nan 8.270 nan 0.000 0.401 112 L N 3.726 125.040 121.223 0.153 0.000 2.313 112 L HA 0.657 4.995 4.340 -0.002 0.000 0.283 112 L C -1.055 175.837 176.870 0.036 0.000 1.013 112 L CA 0.111 55.013 54.840 0.103 0.000 0.816 112 L CB 2.179 44.359 42.059 0.201 0.000 1.236 112 L HN 0.607 nan 8.230 nan 0.000 0.419 113 T N 4.277 118.776 114.554 -0.092 0.000 2.829 113 T HA 0.642 4.990 4.350 -0.002 0.000 0.280 113 T C -0.834 173.712 174.700 -0.256 0.000 0.999 113 T CA -0.480 61.511 62.100 -0.181 0.000 0.983 113 T CB 1.653 70.318 68.868 -0.338 0.000 0.968 113 T HN 0.343 nan 8.240 nan 0.000 0.446 114 V N 3.521 123.354 119.914 -0.135 0.000 2.349 114 V HA 0.375 4.493 4.120 -0.002 0.000 0.284 114 V C -0.751 175.386 176.094 0.072 0.000 1.014 114 V CA -1.117 61.143 62.300 -0.067 0.000 0.826 114 V CB 0.669 32.497 31.823 0.008 0.000 1.009 114 V HN 0.763 nan 8.190 nan 0.000 0.431 115 W N 5.506 126.812 121.300 0.010 0.000 2.359 115 W HA 0.486 5.144 4.660 -0.003 0.000 0.344 115 W C -2.120 174.379 176.519 -0.032 0.000 1.170 115 W CA -2.818 54.523 57.345 -0.006 0.000 1.296 115 W CB 0.725 30.190 29.460 0.007 0.000 1.197 115 W HN 0.268 nan 8.180 nan 0.000 0.618 116 P HA -0.037 nan 4.420 nan 0.000 0.274 116 P C -0.303 177.009 177.300 0.019 0.000 1.231 116 P CA -0.041 63.075 63.100 0.027 0.000 0.790 116 P CB 1.096 32.748 31.700 -0.080 0.000 0.951 117 D N 2.475 122.868 120.400 -0.011 0.000 2.411 117 D HA 0.178 4.817 4.640 -0.002 0.000 0.225 117 D C -0.392 175.872 176.300 -0.060 0.000 1.156 117 D CA -0.301 53.691 54.000 -0.014 0.000 0.874 117 D CB -0.170 40.627 40.800 -0.005 0.000 1.034 117 D HN 0.071 nan 8.370 nan 0.000 0.502 118 I N 4.895 125.421 120.570 -0.074 0.000 2.282 118 I HA 0.061 4.229 4.170 -0.002 0.000 0.290 118 I C 1.405 177.483 176.117 -0.065 0.000 1.090 118 I CA -0.304 60.927 61.300 -0.115 0.000 1.231 118 I CB 1.177 39.080 38.000 -0.162 0.000 1.434 118 I HN 0.315 nan 8.210 nan 0.000 0.487 119 Q N 4.143 123.912 119.800 -0.053 0.000 2.187 119 Q HA -0.037 4.301 4.340 -0.002 0.000 0.199 119 Q C 0.155 176.147 176.000 -0.013 0.000 0.957 119 Q CA 1.163 56.952 55.803 -0.023 0.000 0.857 119 Q CB -0.023 28.706 28.738 -0.015 0.000 0.929 119 Q HN 0.633 nan 8.270 nan 0.000 0.453 120 N N 2.154 120.844 118.700 -0.017 0.000 2.976 120 N HA 0.220 4.958 4.740 -0.002 0.000 0.255 120 N C -2.591 172.920 175.510 0.002 0.000 1.312 120 N CA -0.954 52.099 53.050 0.005 0.000 0.897 120 N CB 0.961 39.465 38.487 0.028 0.000 1.184 120 N HN 0.031 nan 8.380 nan 0.000 0.497 121 P HA 0.092 nan 4.420 nan 0.000 0.271 121 P C -0.654 176.661 177.300 0.025 0.000 1.216 121 P CA 0.236 63.330 63.100 -0.010 0.000 0.776 121 P CB 1.111 32.813 31.700 0.003 0.000 0.881 122 D N 2.160 122.581 120.400 0.034 0.000 2.849 122 D HA 0.214 4.853 4.640 -0.002 0.000 0.314 122 D C -2.443 173.908 176.300 0.084 0.000 1.210 122 D CA -2.087 51.954 54.000 0.068 0.000 0.756 122 D CB 0.184 41.038 40.800 0.089 0.000 1.222 122 D HN 0.135 nan 8.370 nan 0.000 0.521 123 P HA 0.354 nan 4.420 nan 0.000 0.265 123 P C -0.794 176.561 177.300 0.092 0.000 1.193 123 P CA -0.108 63.067 63.100 0.125 0.000 0.765 123 P CB 1.364 33.195 31.700 0.218 0.000 0.823 124 A N 2.724 125.548 122.820 0.007 0.000 2.604 124 A HA 0.533 4.851 4.320 -0.002 0.000 0.295 124 A C -1.327 175.986 177.584 -0.451 0.000 1.067 124 A CA -0.582 51.259 52.037 -0.327 0.000 0.683 124 A CB 1.444 20.132 19.000 -0.520 0.000 1.281 124 A HN 0.233 nan 8.150 nan 0.000 0.407 125 V N 2.452 121.868 119.914 -0.830 0.000 2.293 125 V HA 0.360 4.479 4.120 -0.002 0.000 0.275 125 V C -1.050 174.706 176.094 -0.563 0.000 1.021 125 V CA -0.238 61.696 62.300 -0.610 0.000 0.815 125 V CB -0.120 31.267 31.823 -0.726 0.000 1.025 125 V HN 0.729 nan 8.190 nan 0.000 0.448 126 Y N 2.210 122.466 120.300 -0.074 0.000 2.335 126 Y HA 0.474 5.022 4.550 -0.002 0.000 0.323 126 Y C 0.601 176.527 175.900 0.042 0.000 1.224 126 Y CA -0.319 57.753 58.100 -0.045 0.000 1.241 126 Y CB 1.066 39.525 38.460 -0.002 0.000 1.235 126 Y HN 0.486 nan 8.280 nan 0.000 0.492 127 Q N 2.860 122.784 119.800 0.206 0.000 2.271 127 Q HA 0.461 4.799 4.340 -0.002 0.000 0.258 127 Q C -1.655 174.439 176.000 0.158 0.000 0.936 127 Q CA -0.585 55.324 55.803 0.178 0.000 0.909 127 Q CB 0.909 29.727 28.738 0.132 0.000 1.253 127 Q HN 0.657 nan 8.270 nan 0.000 0.440 128 L N 5.503 126.818 121.223 0.153 0.000 2.287 128 L HA 0.452 4.790 4.340 -0.002 0.000 0.287 128 L C 0.783 177.704 176.870 0.085 0.000 1.022 128 L CA -0.707 54.196 54.840 0.105 0.000 0.814 128 L CB 0.993 43.111 42.059 0.099 0.000 1.217 128 L HN 0.717 nan 8.230 nan 0.000 0.420 129 R N 2.019 122.556 120.500 0.061 0.000 1.128 129 R HA 0.313 4.651 4.340 -0.002 0.000 0.078 129 R C -0.054 176.264 176.300 0.031 0.000 0.715 129 R CA -0.221 55.909 56.100 0.050 0.000 2.061 129 R CB -0.409 29.918 30.300 0.044 0.000 0.798 129 R HN 0.611 nan 8.270 nan 0.000 0.757 130 D N -1.612 118.801 120.400 0.021 0.000 4.959 130 D HA -0.260 4.378 4.640 -0.002 0.000 0.313 130 D C -0.196 176.108 176.300 0.008 0.000 2.491 130 D CA 2.069 56.075 54.000 0.010 0.000 1.123 130 D CB -0.565 40.236 40.800 0.002 0.000 1.160 130 D HN 0.765 nan 8.370 nan 0.000 1.324 131 S N -0.702 114.997 115.700 -0.002 0.000 4.156 131 S HA -0.312 4.157 4.470 -0.002 0.000 0.617 131 S C 0.620 175.222 174.600 0.003 0.000 1.870 131 S CA 1.647 59.843 58.200 -0.006 0.000 4.248 131 S CB -1.149 62.042 63.200 -0.015 0.000 0.203 131 S HN 0.930 nan 8.310 nan 0.000 0.460 132 K N 0.160 120.566 120.400 0.011 0.000 3.086 132 K HA -0.215 4.104 4.320 -0.002 0.000 0.288 132 K C 1.288 177.892 176.600 0.006 0.000 1.127 132 K CA 1.165 57.461 56.287 0.014 0.000 0.854 132 K CB -1.813 30.698 32.500 0.018 0.000 1.213 132 K HN 0.481 nan 8.250 nan 0.000 0.456 133 S N -0.326 115.372 115.700 -0.002 0.000 2.368 133 S HA 0.008 4.477 4.470 -0.002 0.000 0.224 133 S C 0.534 175.127 174.600 -0.013 0.000 1.029 133 S CA 0.718 58.912 58.200 -0.010 0.000 0.988 133 S CB 0.216 63.405 63.200 -0.019 0.000 0.838 133 S HN 0.364 nan 8.310 nan 0.000 0.462 134 S N 1.919 117.611 115.700 -0.015 0.000 2.437 134 S HA 0.232 4.701 4.470 -0.002 0.000 0.305 134 S C -0.572 174.035 174.600 0.012 0.000 1.109 134 S CA -0.760 57.432 58.200 -0.014 0.000 1.099 134 S CB 1.444 64.617 63.200 -0.045 0.000 1.004 134 S HN 0.463 nan 8.310 nan 0.000 0.475 135 D N 2.021 122.434 120.400 0.022 0.000 2.813 135 D HA 0.079 4.717 4.640 -0.002 0.000 0.248 135 D C 0.107 176.441 176.300 0.057 0.000 1.254 135 D CA 0.233 54.256 54.000 0.039 0.000 0.921 135 D CB -0.254 40.568 40.800 0.037 0.000 1.118 135 D HN 0.216 nan 8.370 nan 0.000 0.450 136 K N -0.729 119.706 120.400 0.058 0.000 2.313 136 K HA 0.616 4.935 4.320 -0.002 0.000 0.235 136 K C -0.732 175.936 176.600 0.113 0.000 1.035 136 K CA -1.150 55.189 56.287 0.087 0.000 0.868 136 K CB 1.965 34.502 32.500 0.061 0.000 1.232 136 K HN -0.035 nan 8.250 nan 0.000 0.459 137 S N 0.842 116.645 115.700 0.171 0.000 2.707 137 S HA 0.366 4.834 4.470 -0.002 0.000 0.303 137 S C -1.326 173.468 174.600 0.323 0.000 1.132 137 S CA -0.682 57.667 58.200 0.248 0.000 1.046 137 S CB 0.939 64.352 63.200 0.355 0.000 1.004 137 S HN 0.262 nan 8.310 nan 0.000 0.483 138 V N 5.037 125.104 119.914 0.256 0.000 2.407 138 V HA 0.436 4.554 4.120 -0.002 0.000 0.278 138 V C 0.056 176.347 176.094 0.329 0.000 1.037 138 V CA -0.578 61.896 62.300 0.289 0.000 0.900 138 V CB 0.833 32.746 31.823 0.151 0.000 0.983 138 V HN 1.015 nan 8.190 nan 0.000 0.459 139 c N 5.754 124.611 118.600 0.427 0.000 2.391 139 c HA 0.746 5.314 4.570 -0.002 0.000 0.339 139 c C -0.055 174.325 174.090 0.483 0.000 1.205 139 c CA -0.756 55.832 56.329 0.432 0.000 1.937 139 c CB 0.975 43.783 42.510 0.497 0.000 2.341 139 c HN 0.797 nan 8.230 nan 0.000 0.516 140 L N 3.442 124.917 121.223 0.420 0.000 2.406 140 L HA 0.586 4.924 4.340 -0.002 0.000 0.270 140 L C -0.992 176.065 176.870 0.311 0.000 0.982 140 L CA -0.148 54.929 54.840 0.396 0.000 0.843 140 L CB 0.555 42.802 42.059 0.313 0.000 1.225 140 L HN 0.630 nan 8.230 nan 0.000 0.412 141 F N 4.717 124.654 119.950 -0.022 0.000 2.421 141 F HA 0.689 5.214 4.527 -0.002 0.000 0.358 141 F C -0.035 175.826 175.800 0.102 0.000 1.115 141 F CA 0.025 57.818 58.000 -0.345 0.000 1.160 141 F CB 0.852 39.106 39.000 -1.244 0.000 1.123 141 F HN 0.604 nan 8.300 nan 0.000 0.508 142 T N 4.191 118.713 114.554 -0.053 0.000 2.883 142 T HA 0.367 4.716 4.350 -0.002 0.000 0.301 142 T C -0.683 173.883 174.700 -0.224 0.000 1.158 142 T CA -0.303 61.717 62.100 -0.133 0.000 1.007 142 T CB 1.067 69.982 68.868 0.078 0.000 1.186 142 T HN 0.592 nan 8.240 nan 0.000 0.499 143 D N 0.100 120.247 120.400 -0.422 0.000 3.028 143 D HA -0.139 4.500 4.640 -0.002 0.000 0.207 143 D C 0.035 176.141 176.300 -0.323 0.000 1.100 143 D CA 1.374 55.197 54.000 -0.295 0.000 0.995 143 D CB -2.043 38.755 40.800 -0.004 0.000 1.108 143 D HN 0.538 nan 8.370 nan 0.000 0.421 144 F N 1.286 121.004 119.950 -0.387 0.000 2.450 144 F HA 0.383 4.909 4.527 -0.002 0.000 0.339 144 F C 1.170 176.823 175.800 -0.245 0.000 1.146 144 F CA -1.111 56.698 58.000 -0.318 0.000 1.267 144 F CB 0.437 39.141 39.000 -0.492 0.000 1.178 144 F HN -0.172 nan 8.300 nan 0.000 0.585 145 D N 0.594 121.002 120.400 0.013 0.000 2.398 145 D HA 0.043 4.681 4.640 -0.002 0.000 0.247 145 D C 0.564 176.850 176.300 -0.023 0.000 1.227 145 D CA -0.473 53.495 54.000 -0.053 0.000 0.980 145 D CB 1.205 42.001 40.800 -0.006 0.000 1.106 145 D HN 0.565 nan 8.370 nan 0.000 0.493 146 S N -0.488 115.171 115.700 -0.069 0.000 2.555 146 S HA -0.094 4.375 4.470 -0.002 0.000 0.230 146 S C 1.565 176.113 174.600 -0.086 0.000 0.978 146 S CA 0.444 58.558 58.200 -0.142 0.000 0.934 146 S CB -0.178 63.031 63.200 0.015 0.000 0.766 146 S HN 0.476 nan 8.310 nan 0.000 0.533 147 Q N 0.550 120.372 119.800 0.037 0.000 2.331 147 Q HA 0.062 4.401 4.340 -0.002 0.000 0.203 147 Q C 0.161 176.186 176.000 0.042 0.000 0.944 147 Q CA 0.455 56.309 55.803 0.084 0.000 0.892 147 Q CB -0.200 28.594 28.738 0.093 0.000 0.983 147 Q HN 0.262 nan 8.270 nan 0.000 0.482 148 T N 2.733 117.306 114.554 0.032 0.000 2.817 148 T HA 0.093 4.442 4.350 -0.002 0.000 0.295 148 T C -0.269 174.377 174.700 -0.089 0.000 0.958 148 T CA 0.020 62.117 62.100 -0.005 0.000 1.157 148 T CB 0.057 68.922 68.868 -0.005 0.000 0.898 148 T HN 0.191 nan 8.240 nan 0.000 0.536 149 N N 1.768 120.441 118.700 -0.045 0.000 2.438 149 N HA 0.458 5.197 4.740 -0.002 0.000 0.282 149 N C -0.944 174.552 175.510 -0.022 0.000 1.037 149 N CA -0.734 52.305 53.050 -0.017 0.000 0.942 149 N CB 1.447 39.968 38.487 0.057 0.000 1.136 149 N HN 0.274 nan 8.380 nan 0.000 0.481 150 V N 1.572 121.488 119.914 0.003 0.000 2.350 150 V HA 0.269 4.388 4.120 -0.002 0.000 0.276 150 V C 0.003 176.154 176.094 0.095 0.000 1.028 150 V CA -0.480 61.858 62.300 0.062 0.000 0.860 150 V CB 1.127 33.016 31.823 0.109 0.000 0.990 150 V HN 0.667 nan 8.190 nan 0.000 0.453 151 S N 4.153 119.904 115.700 0.085 0.000 2.457 151 S HA 0.438 4.906 4.470 -0.002 0.000 0.289 151 S C -0.204 174.424 174.600 0.046 0.000 1.163 151 S CA -0.688 57.548 58.200 0.061 0.000 1.078 151 S CB 0.916 64.138 63.200 0.037 0.000 0.987 151 S HN 0.760 nan 8.310 nan 0.000 0.482 152 Q N 2.572 122.393 119.800 0.035 0.000 2.289 152 Q HA 0.256 4.594 4.340 -0.002 0.000 0.273 152 Q C 0.054 176.029 176.000 -0.041 0.000 1.029 152 Q CA 0.434 56.237 55.803 -0.001 0.000 0.896 152 Q CB 0.914 29.659 28.738 0.013 0.000 1.182 152 Q HN 0.577 nan 8.270 nan 0.000 0.385 153 S N 1.691 117.335 115.700 -0.093 0.000 2.601 153 S HA 0.183 4.652 4.470 -0.002 0.000 0.271 153 S C 0.183 174.706 174.600 -0.128 0.000 1.305 153 S CA -0.593 57.538 58.200 -0.116 0.000 1.022 153 S CB 0.438 63.543 63.200 -0.159 0.000 0.940 153 S HN 0.397 nan 8.310 nan 0.000 0.525 154 K N 2.886 123.221 120.400 -0.108 0.000 2.994 154 K HA 0.226 4.545 4.320 -0.002 0.000 0.231 154 K C -0.938 175.584 176.600 -0.130 0.000 1.174 154 K CA -0.005 56.221 56.287 -0.101 0.000 1.221 154 K CB -0.263 32.198 32.500 -0.065 0.000 1.166 154 K HN 0.463 nan 8.250 nan 0.000 0.453 155 D N 0.285 120.566 120.400 -0.199 0.000 2.408 155 D HA 0.041 4.679 4.640 -0.002 0.000 0.243 155 D C 0.841 176.917 176.300 -0.374 0.000 1.075 155 D CA -0.094 53.763 54.000 -0.238 0.000 0.832 155 D CB 1.815 42.475 40.800 -0.233 0.000 1.162 155 D HN 0.045 nan 8.370 nan 0.000 0.515 156 S N 1.271 116.802 115.700 -0.282 0.000 2.595 156 S HA -0.112 4.357 4.470 -0.002 0.000 0.235 156 S C 0.616 174.934 174.600 -0.471 0.000 0.974 156 S CA 0.612 58.629 58.200 -0.305 0.000 0.942 156 S CB 0.083 63.224 63.200 -0.098 0.000 0.766 156 S HN 0.293 nan 8.310 nan 0.000 0.536 157 D N 1.083 121.185 120.400 -0.498 0.000 2.369 157 D HA 0.142 4.780 4.640 -0.002 0.000 0.231 157 D C 0.055 175.867 176.300 -0.814 0.000 0.967 157 D CA 0.259 53.972 54.000 -0.477 0.000 0.905 157 D CB -0.056 40.595 40.800 -0.249 0.000 1.044 157 D HN 0.292 nan 8.370 nan 0.000 0.487 158 V N 1.849 121.307 119.914 -0.759 0.000 2.348 158 V HA 0.218 4.337 4.120 -0.002 0.000 0.270 158 V C -1.029 174.540 176.094 -0.876 0.000 1.037 158 V CA -0.615 61.251 62.300 -0.724 0.000 0.872 158 V CB -0.115 31.498 31.823 -0.350 0.000 1.002 158 V HN 0.072 nan 8.190 nan 0.000 0.464 159 Y N 5.125 124.962 120.300 -0.771 0.000 2.331 159 Y HA 0.650 5.199 4.550 -0.002 0.000 0.338 159 Y C 0.255 175.677 175.900 -0.797 0.000 0.992 159 Y CA -0.744 56.813 58.100 -0.905 0.000 1.121 159 Y CB 1.344 38.872 38.460 -1.554 0.000 1.184 159 Y HN 0.437 nan 8.280 nan 0.000 0.469 160 I N 3.760 124.144 120.570 -0.310 0.000 2.410 160 I HA 0.246 4.414 4.170 -0.002 0.000 0.286 160 I C 0.073 176.199 176.117 0.014 0.000 1.009 160 I CA -0.869 60.341 61.300 -0.150 0.000 1.111 160 I CB 1.853 39.768 38.000 -0.142 0.000 1.262 160 I HN 0.633 nan 8.210 nan 0.000 0.443 161 T N 0.647 115.294 114.554 0.155 0.000 2.860 161 T HA 0.175 4.523 4.350 -0.002 0.000 0.299 161 T C -0.064 174.763 174.700 0.211 0.000 1.045 161 T CA -0.495 61.733 62.100 0.214 0.000 1.071 161 T CB 1.737 70.786 68.868 0.301 0.000 0.985 161 T HN 0.495 nan 8.240 nan 0.000 0.537 162 D N 0.007 120.518 120.400 0.185 0.000 2.414 162 D HA 0.239 4.877 4.640 -0.002 0.000 0.251 162 D C 0.327 176.749 176.300 0.204 0.000 1.252 162 D CA -0.510 53.601 54.000 0.185 0.000 0.999 162 D CB 0.636 41.539 40.800 0.172 0.000 1.093 162 D HN 0.780 nan 8.370 nan 0.000 0.515 163 K N -0.563 119.948 120.400 0.186 0.000 2.154 163 K HA 0.495 4.813 4.320 -0.002 0.000 0.264 163 K C -1.118 175.560 176.600 0.130 0.000 1.008 163 K CA -0.782 55.610 56.287 0.175 0.000 0.937 163 K CB 1.289 33.882 32.500 0.155 0.000 1.002 163 K HN 0.273 nan 8.250 nan 0.000 0.469 164 C N 2.241 121.591 119.300 0.083 0.000 2.698 164 C HA 0.489 4.948 4.460 -0.002 0.000 0.309 164 C C -1.092 173.894 174.990 -0.007 0.000 1.186 164 C CA -0.527 58.533 59.018 0.069 0.000 1.474 164 C CB 1.550 29.341 27.740 0.084 0.000 2.020 164 C HN 0.674 nan 8.230 nan 0.000 0.474 165 V N 6.214 126.137 119.914 0.015 0.000 2.398 165 V HA 0.494 4.613 4.120 -0.002 0.000 0.286 165 V C -0.066 176.019 176.094 -0.015 0.000 1.026 165 V CA -0.458 61.822 62.300 -0.033 0.000 0.868 165 V CB 1.250 33.076 31.823 0.005 0.000 0.982 165 V HN 0.801 nan 8.190 nan 0.000 0.443 166 L N 3.236 124.434 121.223 -0.042 0.000 2.334 166 L HA 0.820 5.158 4.340 -0.002 0.000 0.276 166 L C -1.199 175.661 176.870 -0.017 0.000 1.014 166 L CA -0.290 54.544 54.840 -0.010 0.000 0.815 166 L CB 2.086 44.148 42.059 0.005 0.000 1.268 166 L HN 0.660 nan 8.230 nan 0.000 0.428 167 D N 5.093 125.500 120.400 0.010 0.000 2.471 167 D HA 0.340 4.978 4.640 -0.002 0.000 0.245 167 D C -0.693 175.638 176.300 0.051 0.000 1.116 167 D CA -0.230 53.779 54.000 0.016 0.000 0.853 167 D CB 1.428 42.232 40.800 0.006 0.000 1.123 167 D HN 0.564 nan 8.370 nan 0.000 0.540 168 M N 4.246 123.907 119.600 0.101 0.000 2.974 168 M HA 0.254 4.733 4.480 -0.002 0.000 0.301 168 M C 1.470 177.819 176.300 0.082 0.000 1.409 168 M CA -0.285 55.079 55.300 0.107 0.000 1.515 168 M CB 0.641 33.340 32.600 0.166 0.000 1.163 168 M HN 0.222 nan 8.290 nan 0.000 0.520 169 R N 0.493 121.022 120.500 0.049 0.000 2.103 169 R HA -0.156 4.182 4.340 -0.002 0.000 0.242 169 R C 2.290 178.610 176.300 0.034 0.000 1.142 169 R CA 2.078 58.200 56.100 0.035 0.000 0.960 169 R CB -0.300 30.015 30.300 0.023 0.000 0.858 169 R HN 0.682 nan 8.270 nan 0.000 0.439 170 S N -0.675 115.043 115.700 0.029 0.000 2.561 170 S HA -0.005 4.464 4.470 -0.002 0.000 0.225 170 S C 1.619 176.233 174.600 0.023 0.000 0.977 170 S CA 0.693 58.904 58.200 0.020 0.000 0.926 170 S CB 0.164 63.370 63.200 0.010 0.000 0.769 170 S HN 0.237 nan 8.310 nan 0.000 0.533 171 M N 0.322 119.948 119.600 0.044 0.000 2.292 171 M HA 0.273 4.752 4.480 -0.002 0.000 0.286 171 M C -0.193 176.164 176.300 0.094 0.000 1.002 171 M CA 0.101 55.432 55.300 0.051 0.000 1.029 171 M CB 0.131 32.749 32.600 0.031 0.000 1.537 171 M HN 0.148 nan 8.290 nan 0.000 0.543 172 D N 1.008 121.461 120.400 0.089 0.000 2.699 172 D HA -0.223 4.416 4.640 -0.002 0.000 0.239 172 D C -0.998 175.381 176.300 0.131 0.000 1.136 172 D CA 0.648 54.696 54.000 0.080 0.000 0.668 172 D CB -0.559 40.272 40.800 0.053 0.000 1.060 172 D HN 0.340 nan 8.370 nan 0.000 0.429 173 F N 0.568 120.505 119.950 -0.023 0.000 2.539 173 F HA 0.536 5.061 4.527 -0.003 0.000 0.318 173 F C -0.640 175.138 175.800 -0.037 0.000 1.135 173 F CA -0.714 57.268 58.000 -0.031 0.000 0.915 173 F CB 1.222 40.202 39.000 -0.033 0.000 1.176 173 F HN -0.270 nan 8.300 nan 0.000 0.440 174 K N 3.514 123.498 120.400 -0.693 0.000 2.318 174 K HA 0.761 5.079 4.320 -0.002 0.000 0.249 174 K C -1.302 174.830 176.600 -0.780 0.000 0.942 174 K CA -0.944 55.035 56.287 -0.514 0.000 0.808 174 K CB 2.218 34.545 32.500 -0.289 0.000 1.189 174 K HN 0.649 nan 8.250 nan 0.000 0.428 175 S N 0.990 116.433 115.700 -0.428 0.000 2.541 175 S HA 0.456 4.925 4.470 -0.002 0.000 0.271 175 S C -1.004 173.390 174.600 -0.343 0.000 1.133 175 S CA -1.186 56.778 58.200 -0.394 0.000 0.876 175 S CB 1.174 64.255 63.200 -0.198 0.000 1.105 175 S HN 0.465 nan 8.310 nan 0.000 0.470 176 N N 1.455 119.823 118.700 -0.553 0.000 2.495 176 N HA 0.754 5.493 4.740 -0.002 0.000 0.280 176 N C -0.511 174.566 175.510 -0.721 0.000 1.168 176 N CA -0.295 52.348 53.050 -0.679 0.000 0.978 176 N CB 1.666 39.506 38.487 -1.078 0.000 1.191 176 N HN 0.975 nan 8.380 nan 0.000 0.497 177 S N -1.470 114.040 115.700 -0.317 0.000 2.552 177 S HA 0.803 5.272 4.470 -0.002 0.000 0.272 177 S C -1.576 173.167 174.600 0.238 0.000 1.150 177 S CA -1.045 57.147 58.200 -0.014 0.000 0.849 177 S CB 1.490 64.698 63.200 0.015 0.000 1.113 177 S HN 0.713 nan 8.310 nan 0.000 0.458 178 A N 1.183 124.212 122.820 0.349 0.000 2.449 178 A HA 0.825 5.143 4.320 -0.002 0.000 0.302 178 A C -1.199 176.712 177.584 0.546 0.000 1.048 178 A CA -0.826 51.468 52.037 0.428 0.000 0.708 178 A CB 1.773 21.072 19.000 0.497 0.000 1.274 178 A HN 1.243 nan 8.150 nan 0.000 0.410 179 V N 1.370 121.593 119.914 0.516 0.000 2.417 179 V HA 0.744 4.863 4.120 -0.002 0.000 0.291 179 V C 0.411 176.833 176.094 0.547 0.000 1.024 179 V CA -0.100 62.532 62.300 0.553 0.000 0.861 179 V CB 1.331 33.420 31.823 0.444 0.000 0.985 179 V HN 1.336 nan 8.190 nan 0.000 0.436 180 A N 4.989 128.095 122.820 0.475 0.000 2.355 180 A HA 1.032 5.351 4.320 -0.002 0.000 0.324 180 A C -1.175 176.656 177.584 0.412 0.000 1.117 180 A CA -0.585 51.546 52.037 0.156 0.000 0.785 180 A CB 1.418 20.180 19.000 -0.398 0.000 1.254 180 A HN 1.313 nan 8.150 nan 0.000 0.453 181 W N 0.004 121.271 121.300 -0.055 0.000 3.005 181 W HA 0.747 5.407 4.660 -0.000 0.000 0.343 181 W C -0.972 175.211 176.519 -0.559 0.000 1.243 181 W CA -0.303 56.894 57.345 -0.248 0.000 1.186 181 W CB 0.872 30.301 29.460 -0.052 0.000 1.453 181 W HN 1.206 nan 8.180 nan 0.000 0.575 182 S N 0.758 116.116 115.700 -0.571 0.000 2.583 182 S HA 0.138 4.607 4.470 -0.002 0.000 0.294 182 S C 0.244 174.718 174.600 -0.208 0.000 1.121 182 S CA -0.131 57.743 58.200 -0.543 0.000 0.910 182 S CB 0.421 63.012 63.200 -1.015 0.000 1.102 182 S HN 0.795 nan 8.310 nan 0.000 0.451 183 N N 4.212 122.911 118.700 -0.002 0.000 2.106 183 N HA -0.134 4.605 4.740 -0.002 0.000 0.188 183 N C 0.511 176.037 175.510 0.027 0.000 1.029 183 N CA 0.763 53.841 53.050 0.047 0.000 0.848 183 N CB -0.962 37.573 38.487 0.081 0.000 1.007 183 N HN 0.844 nan 8.380 nan 0.000 0.423 184 K N 1.038 121.437 120.400 -0.002 0.000 2.550 184 K HA 0.054 4.372 4.320 -0.002 0.000 0.280 184 K C 0.566 177.215 176.600 0.082 0.000 0.987 184 K CA 0.265 56.567 56.287 0.024 0.000 1.048 184 K CB 0.559 33.058 32.500 -0.002 0.000 0.879 184 K HN -0.085 nan 8.250 nan 0.000 0.491 185 S N 2.130 117.877 115.700 0.078 0.000 2.383 185 S HA -0.169 4.300 4.470 -0.002 0.000 0.227 185 S C 1.073 175.739 174.600 0.110 0.000 1.026 185 S CA 1.428 59.685 58.200 0.095 0.000 0.981 185 S CB -0.406 62.830 63.200 0.060 0.000 0.818 185 S HN 0.928 nan 8.310 nan 0.000 0.472 186 D N 0.235 120.688 120.400 0.088 0.000 2.429 186 D HA -0.066 4.572 4.640 -0.002 0.000 0.237 186 D C -0.174 176.196 176.300 0.117 0.000 1.045 186 D CA 0.264 54.307 54.000 0.072 0.000 0.974 186 D CB -0.314 40.512 40.800 0.044 0.000 0.871 186 D HN 0.301 nan 8.370 nan 0.000 0.525 187 F N 0.028 119.969 119.950 -0.014 0.000 2.469 187 F HA 0.616 5.142 4.527 -0.002 0.000 0.332 187 F C -0.783 175.020 175.800 0.005 0.000 1.103 187 F CA -0.785 57.206 58.000 -0.016 0.000 0.979 187 F CB 1.423 40.416 39.000 -0.012 0.000 1.137 187 F HN -0.103 nan 8.300 nan 0.000 0.463 188 A N 4.087 126.427 122.820 -0.801 0.000 2.520 188 A HA 0.417 4.736 4.320 -0.002 0.000 0.298 188 A C 0.093 177.259 177.584 -0.697 0.000 1.051 188 A CA -0.652 51.040 52.037 -0.575 0.000 0.690 188 A CB 0.615 19.466 19.000 -0.249 0.000 1.281 188 A HN 0.957 nan 8.150 nan 0.000 0.402 189 c N 1.066 119.445 118.600 -0.369 0.000 2.410 189 c HA -0.020 4.548 4.570 -0.002 0.000 0.281 189 c C 2.990 177.131 174.090 0.086 0.000 1.318 189 c CA 1.613 57.882 56.329 -0.099 0.000 1.776 189 c CB -1.535 41.025 42.510 0.084 0.000 1.942 189 c HN 0.979 nan 8.230 nan 0.000 0.508 190 A N 1.736 124.539 122.820 -0.029 0.000 1.978 190 A HA -0.219 4.099 4.320 -0.002 0.000 0.220 190 A C 1.680 179.124 177.584 -0.233 0.000 1.170 190 A CA 2.033 53.967 52.037 -0.172 0.000 0.636 190 A CB -0.722 18.133 19.000 -0.241 0.000 0.810 190 A HN 0.928 nan 8.150 nan 0.000 0.448 191 N N -2.240 116.347 118.700 -0.188 0.000 2.194 191 N HA 0.421 5.159 4.740 -0.002 0.000 0.231 191 N C 1.219 176.641 175.510 -0.146 0.000 1.247 191 N CA 0.551 53.504 53.050 -0.162 0.000 0.884 191 N CB 0.417 38.803 38.487 -0.169 0.000 1.146 191 N HN 0.214 nan 8.380 nan 0.000 0.516 192 A N 0.915 123.631 122.820 -0.173 0.000 1.933 192 A HA -0.012 4.307 4.320 -0.002 0.000 0.218 192 A C 0.966 178.367 177.584 -0.305 0.000 1.175 192 A CA 0.982 52.889 52.037 -0.217 0.000 0.628 192 A CB -0.632 18.249 19.000 -0.199 0.000 0.814 192 A HN 0.371 nan 8.150 nan 0.000 0.444 193 F N -0.529 119.390 119.950 -0.051 0.000 2.647 193 F HA 0.189 4.715 4.527 -0.003 0.000 0.300 193 F C 1.539 177.263 175.800 -0.127 0.000 1.106 193 F CA -0.471 57.459 58.000 -0.118 0.000 1.313 193 F CB 0.002 38.832 39.000 -0.283 0.000 1.007 193 F HN 0.078 nan 8.300 nan 0.000 0.536 194 N N 0.982 119.688 118.700 0.009 0.000 2.091 194 N HA -0.277 4.461 4.740 -0.002 0.000 0.193 194 N C 1.741 177.234 175.510 -0.028 0.000 1.021 194 N CA 1.503 54.535 53.050 -0.030 0.000 0.862 194 N CB -0.451 37.999 38.487 -0.061 0.000 1.018 194 N HN 0.251 nan 8.380 nan 0.000 0.429 195 N N -0.232 118.449 118.700 -0.032 0.000 2.364 195 N HA -0.030 4.708 4.740 -0.002 0.000 0.183 195 N C -0.530 174.974 175.510 -0.010 0.000 1.022 195 N CA 0.456 53.490 53.050 -0.026 0.000 0.883 195 N CB 0.135 38.600 38.487 -0.038 0.000 0.965 195 N HN 0.048 nan 8.380 nan 0.000 0.438 196 S N -0.379 115.322 115.700 0.002 0.000 2.617 196 S HA 0.395 4.864 4.470 -0.002 0.000 0.283 196 S C 0.078 174.655 174.600 -0.039 0.000 1.189 196 S CA -0.670 57.527 58.200 -0.006 0.000 1.036 196 S CB 1.381 64.588 63.200 0.012 0.000 1.014 196 S HN 0.121 nan 8.310 nan 0.000 0.522 197 I N 3.822 124.371 120.570 -0.036 0.000 2.243 197 I HA 0.154 4.323 4.170 -0.002 0.000 0.297 197 I C 0.336 176.417 176.117 -0.060 0.000 1.161 197 I CA -0.284 60.995 61.300 -0.035 0.000 1.298 197 I CB -0.245 37.750 38.000 -0.008 0.000 1.475 197 I HN 0.486 nan 8.210 nan 0.000 0.561 198 I N 4.644 125.145 120.570 -0.115 0.000 2.638 198 I HA 0.488 4.657 4.170 -0.002 0.000 0.286 198 I C -2.343 173.770 176.117 -0.006 0.000 1.088 198 I CA -2.096 59.115 61.300 -0.148 0.000 1.397 198 I CB -0.270 37.486 38.000 -0.407 0.000 1.414 198 I HN 0.163 nan 8.210 nan 0.000 0.566 199 P HA 0.097 nan 4.420 nan 0.000 0.268 199 P C 0.672 178.018 177.300 0.076 0.000 1.208 199 P CA -0.083 63.065 63.100 0.079 0.000 0.777 199 P CB 0.579 32.348 31.700 0.115 0.000 0.875 200 E N 1.085 121.323 120.200 0.063 0.000 2.118 200 E HA -0.194 4.154 4.350 -0.002 0.000 0.195 200 E C 0.693 177.345 176.600 0.087 0.000 0.992 200 E CA 1.235 57.673 56.400 0.063 0.000 0.804 200 E CB -0.033 29.694 29.700 0.045 0.000 0.741 200 E HN 0.615 nan 8.360 nan 0.000 0.458 201 D N 0.208 120.662 120.400 0.089 0.000 2.434 201 D HA -0.020 4.619 4.640 -0.002 0.000 0.232 201 D C -0.284 176.094 176.300 0.130 0.000 1.166 201 D CA 0.054 54.113 54.000 0.098 0.000 0.830 201 D CB 0.009 40.853 40.800 0.074 0.000 0.960 201 D HN -0.193 nan 8.370 nan 0.000 0.497 202 T N 1.694 116.338 114.554 0.150 0.000 2.834 202 T HA 0.047 4.396 4.350 -0.002 0.000 0.298 202 T C -0.252 174.536 174.700 0.147 0.000 0.966 202 T CA -0.397 61.773 62.100 0.117 0.000 1.141 202 T CB 0.337 69.238 68.868 0.055 0.000 0.905 202 T HN 0.110 nan 8.240 nan 0.000 0.535 203 F N 5.075 124.954 119.950 -0.117 0.000 2.466 203 F HA 0.391 4.916 4.527 -0.003 0.000 0.363 203 F C -0.953 174.674 175.800 -0.289 0.000 1.109 203 F CA -1.922 56.007 58.000 -0.118 0.000 1.161 203 F CB -0.490 38.444 39.000 -0.111 0.000 1.117 203 F HN 0.437 nan 8.300 nan 0.000 0.539 204 F N 8.162 127.956 119.950 -0.261 0.000 2.307 204 F HA 0.365 4.891 4.527 -0.002 0.000 0.369 204 F C -1.520 174.011 175.800 -0.448 0.000 1.076 204 F CA -1.717 56.050 58.000 -0.389 0.000 1.149 204 F CB -0.067 38.831 39.000 -0.169 0.000 1.410 204 F HN 0.439 nan 8.300 nan 0.000 0.481 205 P HA 0.000 nan 4.420 nan 0.000 0.216 205 P CA 0.000 62.873 63.100 -0.378 0.000 0.800 205 P CB 0.000 31.447 31.700 -0.422 0.000 0.726