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 3p94_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXEKGDW AQFGRYAEAN KTVKVPSNVV DATA SEQUENCE FXGNSITDGW WPADSTFFIR NNFVDRGISG QTTSEXLVRF RQDVINLKPK DATA SEQUENCE AVVILAGIND IAHNNGVIAL ENVFGNLVSX AELAKANHIK VIFCSVLPAY DATA SEQUENCE DFPWRPGXQP ADKVIQLNKW IKEYADKNGL TYVDYHSAXK DERNGLPANL DATA SEQUENCE SKDGVHPTLE GYKIXEKIVL EAIHKTVK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.912 174.900 0.019 0.000 0.946 0 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 26 K N 1.175 121.616 120.400 0.069 0.000 2.350 26 K HA 0.413 4.733 4.320 0.000 0.000 0.196 26 K C 0.747 177.385 176.600 0.064 0.000 1.084 26 K CA 0.820 57.139 56.287 0.053 0.000 0.967 26 K CB 0.527 33.051 32.500 0.040 0.000 0.950 26 K HN 0.445 nan 8.250 nan 0.000 0.512 27 G N -0.087 108.760 108.800 0.079 0.000 2.574 27 G HA2 0.025 3.986 3.960 0.000 0.000 0.248 27 G HA3 0.025 3.986 3.960 0.000 0.000 0.248 27 G C -0.973 173.999 174.900 0.119 0.000 1.422 27 G CA -0.320 44.827 45.100 0.079 0.000 1.051 27 G HN 0.119 nan 8.290 nan 0.000 0.560 28 D N -0.673 119.793 120.400 0.109 0.000 2.483 28 D HA 0.046 4.687 4.640 0.000 0.000 0.220 28 D C 0.893 177.280 176.300 0.146 0.000 1.173 28 D CA -0.766 53.324 54.000 0.150 0.000 0.964 28 D CB 0.045 40.913 40.800 0.113 0.000 1.046 28 D HN 0.340 nan 8.370 nan 0.000 0.517 29 W N 4.335 125.661 121.300 0.043 0.000 2.317 29 W HA -0.266 4.395 4.660 0.000 0.000 0.318 29 W C 1.742 178.245 176.519 -0.026 0.000 1.227 29 W CA 2.342 59.697 57.345 0.015 0.000 1.269 29 W CB -0.205 29.271 29.460 0.027 0.000 1.155 29 W HN 0.446 nan 8.180 nan 0.000 0.484 30 A N -0.391 122.353 122.820 -0.127 0.000 2.167 30 A HA -0.041 4.280 4.320 0.000 0.000 0.214 30 A C 0.946 178.232 177.584 -0.497 0.000 1.151 30 A CA 1.136 52.838 52.037 -0.558 0.000 0.735 30 A CB -0.594 18.087 19.000 -0.531 0.000 0.802 30 A HN 0.478 nan 8.150 nan 0.000 0.467 31 Q N -2.565 117.084 119.800 -0.251 0.000 2.464 31 Q HA -0.225 4.116 4.340 0.000 0.000 0.304 31 Q C 0.059 175.995 176.000 -0.107 0.000 1.401 31 Q CA 0.456 56.166 55.803 -0.156 0.000 0.806 31 Q CB -2.162 26.455 28.738 -0.201 0.000 1.134 31 Q HN 0.664 nan 8.270 nan 0.000 0.411 32 F N -0.901 119.043 119.950 -0.010 0.000 2.293 32 F HA -0.059 4.468 4.527 0.000 0.000 0.300 32 F C 2.318 178.114 175.800 -0.007 0.000 1.086 32 F CA 1.497 59.505 58.000 0.014 0.000 1.375 32 F CB -0.151 38.870 39.000 0.035 0.000 1.045 32 F HN 0.437 nan 8.300 nan 0.000 0.516 33 G N -0.629 108.257 108.800 0.143 0.000 2.471 33 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 33 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 33 G C 1.694 176.565 174.900 -0.048 0.000 1.125 33 G CA 0.617 45.744 45.100 0.044 0.000 0.775 33 G HN 0.193 nan 8.290 nan 0.000 0.548 34 R N -0.216 120.206 120.500 -0.129 0.000 2.073 34 R HA -0.070 4.271 4.340 0.000 0.000 0.234 34 R C 1.271 177.305 176.300 -0.443 0.000 1.134 34 R CA 1.404 57.293 56.100 -0.352 0.000 0.952 34 R CB -0.512 29.485 30.300 -0.505 0.000 0.850 34 R HN 0.410 nan 8.270 nan 0.000 0.433 35 Y N -0.841 119.441 120.300 -0.029 0.000 2.500 35 Y HA 0.488 5.038 4.550 0.000 0.000 0.246 35 Y C 1.576 177.470 175.900 -0.010 0.000 1.146 35 Y CA -0.155 57.922 58.100 -0.038 0.000 1.230 35 Y CB 0.101 38.530 38.460 -0.052 0.000 1.214 35 Y HN 0.173 nan 8.280 nan 0.000 0.526 36 A N 0.406 123.304 122.820 0.129 0.000 1.892 36 A HA -0.208 4.112 4.320 0.000 0.000 0.218 36 A C 2.157 179.776 177.584 0.057 0.000 1.188 36 A CA 2.137 54.231 52.037 0.096 0.000 0.631 36 A CB -0.229 18.815 19.000 0.074 0.000 0.822 36 A HN 0.269 nan 8.150 nan 0.000 0.447 37 E N -0.406 119.816 120.200 0.036 0.000 2.072 37 E HA -0.050 4.301 4.350 0.000 0.000 0.190 37 E C 2.411 179.024 176.600 0.023 0.000 0.982 37 E CA 1.153 57.563 56.400 0.017 0.000 0.803 37 E CB -0.699 29.000 29.700 -0.001 0.000 0.755 37 E HN 0.562 nan 8.360 nan 0.000 0.453 38 A N 2.086 124.933 122.820 0.045 0.000 1.940 38 A HA -0.223 4.098 4.320 0.000 0.000 0.219 38 A C 1.913 179.510 177.584 0.022 0.000 1.176 38 A CA 1.639 53.703 52.037 0.045 0.000 0.631 38 A CB -0.552 18.519 19.000 0.119 0.000 0.814 38 A HN 0.153 nan 8.150 nan 0.000 0.446 39 N N 0.196 118.916 118.700 0.034 0.000 2.223 39 N HA -0.123 4.617 4.740 0.000 0.000 0.185 39 N C 1.437 176.946 175.510 -0.002 0.000 1.016 39 N CA 1.340 54.393 53.050 0.005 0.000 0.863 39 N CB -0.312 38.188 38.487 0.022 0.000 0.983 39 N HN 0.579 nan 8.380 nan 0.000 0.429 40 K N -0.155 120.247 120.400 0.004 0.000 2.362 40 K HA -0.014 4.306 4.320 0.000 0.000 0.200 40 K C 1.203 177.799 176.600 -0.006 0.000 1.046 40 K CA 1.331 57.617 56.287 -0.002 0.000 0.952 40 K CB 0.020 32.520 32.500 -0.000 0.000 0.753 40 K HN 0.382 nan 8.250 nan 0.000 0.466 41 T N -2.716 111.833 114.554 -0.009 0.000 3.040 41 T HA 0.179 4.529 4.350 0.000 0.000 0.266 41 T C 0.494 175.185 174.700 -0.016 0.000 1.005 41 T CA -0.478 61.615 62.100 -0.012 0.000 0.906 41 T CB 0.134 68.995 68.868 -0.011 0.000 1.082 41 T HN -0.244 nan 8.240 nan 0.000 0.531 42 V N 2.626 122.528 119.914 -0.021 0.000 2.655 42 V HA 0.239 4.360 4.120 0.000 0.000 0.300 42 V C 0.603 176.685 176.094 -0.021 0.000 1.044 42 V CA -0.576 61.707 62.300 -0.028 0.000 1.095 42 V CB 0.724 32.522 31.823 -0.043 0.000 0.952 42 V HN 0.405 nan 8.190 nan 0.000 0.485 43 K N 4.716 125.105 120.400 -0.018 0.000 2.402 43 K HA 0.275 4.595 4.320 0.000 0.000 0.285 43 K C -0.925 175.668 176.600 -0.011 0.000 1.054 43 K CA 0.182 56.462 56.287 -0.012 0.000 1.001 43 K CB 0.438 32.932 32.500 -0.010 0.000 0.946 43 K HN 0.441 nan 8.250 nan 0.000 0.473 44 V N 7.741 127.649 119.914 -0.009 0.000 2.495 44 V HA 0.421 4.542 4.120 0.000 0.000 0.298 44 V C -1.918 174.175 176.094 -0.002 0.000 1.031 44 V CA -1.766 60.529 62.300 -0.008 0.000 0.871 44 V CB 1.357 33.173 31.823 -0.010 0.000 0.988 44 V HN 0.914 nan 8.190 nan 0.000 0.432 45 P HA 0.246 nan 4.420 nan 0.000 0.271 45 P C -0.251 177.052 177.300 0.004 0.000 1.218 45 P CA -0.015 63.087 63.100 0.003 0.000 0.780 45 P CB 1.019 32.725 31.700 0.010 0.000 0.901 46 S N 1.143 116.844 115.700 0.002 0.000 2.738 46 S HA 0.256 4.726 4.470 0.000 0.000 0.284 46 S C 0.856 175.474 174.600 0.029 0.000 1.146 46 S CA -0.413 57.793 58.200 0.010 0.000 0.997 46 S CB 1.089 64.286 63.200 -0.004 0.000 1.081 46 S HN 0.519 nan 8.310 nan 0.000 0.553 47 N N -0.405 118.330 118.700 0.059 0.000 2.358 47 N HA 0.169 4.909 4.740 0.000 0.000 0.209 47 N C -0.617 174.952 175.510 0.098 0.000 1.033 47 N CA 0.678 53.785 53.050 0.096 0.000 1.021 47 N CB -0.398 38.176 38.487 0.145 0.000 1.244 47 N HN 0.510 nan 8.380 nan 0.000 0.523 48 V N 1.219 121.227 119.914 0.157 0.000 2.588 48 V HA 0.485 4.606 4.120 0.000 0.000 0.304 48 V C -0.759 175.394 176.094 0.098 0.000 1.042 48 V CA -0.928 61.412 62.300 0.067 0.000 0.877 48 V CB 1.813 33.602 31.823 -0.056 0.000 0.996 48 V HN 0.050 nan 8.190 nan 0.000 0.425 49 V N 5.021 124.938 119.914 0.005 0.000 2.427 49 V HA 0.538 4.658 4.120 0.000 0.000 0.286 49 V C -0.351 175.771 176.094 0.048 0.000 1.034 49 V CA -0.317 61.994 62.300 0.019 0.000 0.893 49 V CB 1.456 33.219 31.823 -0.099 0.000 0.982 49 V HN 0.634 nan 8.190 nan 0.000 0.452 53 N N -1.366 117.450 118.700 0.193 0.000 2.818 53 N HA 0.377 5.117 4.740 0.000 0.000 0.312 53 N C 1.524 177.135 175.510 0.168 0.000 1.368 53 N CA 0.556 53.695 53.050 0.148 0.000 0.817 53 N CB -0.167 38.408 38.487 0.146 0.000 1.116 53 N HN 0.336 nan 8.380 nan 0.000 0.519 54 S N -0.578 115.209 115.700 0.145 0.000 2.419 54 S HA 0.019 4.490 4.470 0.000 0.000 0.233 54 S C 1.840 176.599 174.600 0.265 0.000 1.016 54 S CA 0.653 58.916 58.200 0.106 0.000 0.974 54 S CB -0.735 62.397 63.200 -0.113 0.000 0.786 54 S HN 0.430 nan 8.310 nan 0.000 0.492 55 I N 1.678 122.466 120.570 0.364 0.000 2.252 55 I HA -0.158 4.012 4.170 0.000 0.000 0.245 55 I C 2.495 178.887 176.117 0.458 0.000 1.102 55 I CA 1.183 62.703 61.300 0.366 0.000 1.385 55 I CB -0.757 37.365 38.000 0.203 0.000 1.064 55 I HN 0.262 nan 8.210 nan 0.000 0.414 56 T N -0.550 114.279 114.554 0.459 0.000 2.812 56 T HA -0.175 4.175 4.350 0.000 0.000 0.264 56 T C 1.617 176.616 174.700 0.498 0.000 1.042 56 T CA 1.386 63.846 62.100 0.601 0.000 1.140 56 T CB -0.272 68.909 68.868 0.522 0.000 0.870 56 T HN 0.258 nan 8.240 nan 0.000 0.445 57 D N 0.985 121.583 120.400 0.330 0.000 2.218 57 D HA -0.015 4.625 4.640 0.000 0.000 0.204 57 D C 2.198 178.662 176.300 0.273 0.000 0.976 57 D CA 0.880 55.029 54.000 0.249 0.000 0.853 57 D CB -0.497 40.388 40.800 0.142 0.000 0.939 57 D HN 0.461 nan 8.370 nan 0.000 0.481 58 G N -0.873 108.101 108.800 0.291 0.000 2.813 58 G HA2 -0.182 3.778 3.960 0.000 0.000 0.209 58 G HA3 -0.182 3.778 3.960 0.000 0.000 0.209 58 G C 1.334 176.311 174.900 0.129 0.000 1.150 58 G CA -0.189 45.063 45.100 0.255 0.000 0.785 58 G HN 0.216 nan 8.290 nan 0.000 0.535 59 W N 0.493 121.741 121.300 -0.087 0.000 2.379 59 W HA 0.003 4.663 4.660 0.000 0.000 0.307 59 W C 2.036 178.474 176.519 -0.134 0.000 1.200 59 W CA 0.589 57.610 57.345 -0.541 0.000 1.297 59 W CB -0.771 28.578 29.460 -0.186 0.000 1.140 59 W HN 0.340 nan 8.180 nan 0.000 0.507 60 W N 2.807 124.329 121.300 0.369 0.000 2.333 60 W HA -0.222 4.438 4.660 0.001 0.000 0.316 60 W C -0.455 176.140 176.519 0.127 0.000 1.215 60 W CA 2.824 60.330 57.345 0.269 0.000 1.278 60 W CB -1.527 28.071 29.460 0.230 0.000 1.154 60 W HN -0.228 nan 8.180 nan 0.000 0.486 61 P HA -0.152 nan 4.420 nan 0.000 0.220 61 P C 1.218 178.428 177.300 -0.150 0.000 1.148 61 P CA 2.783 65.856 63.100 -0.045 0.000 0.803 61 P CB -0.482 31.310 31.700 0.153 0.000 0.782 62 A N -0.732 122.026 122.820 -0.104 0.000 1.898 62 A HA -0.056 4.265 4.320 0.000 0.000 0.214 62 A C 1.178 178.689 177.584 -0.122 0.000 1.183 62 A CA 1.329 53.304 52.037 -0.103 0.000 0.622 62 A CB -0.577 18.335 19.000 -0.147 0.000 0.824 62 A HN 0.087 nan 8.150 nan 0.000 0.444 63 D N -1.460 118.863 120.400 -0.128 0.000 2.429 63 D HA 0.226 4.867 4.640 0.000 0.000 0.255 63 D C 0.971 177.154 176.300 -0.196 0.000 1.257 63 D CA 0.497 54.438 54.000 -0.100 0.000 0.890 63 D CB 0.720 41.540 40.800 0.035 0.000 1.267 63 D HN 0.154 nan 8.370 nan 0.000 0.521 64 S N 0.627 116.062 115.700 -0.442 0.000 2.440 64 S HA -0.184 4.287 4.470 0.000 0.000 0.238 64 S C 1.534 176.009 174.600 -0.209 0.000 1.010 64 S CA 1.660 59.393 58.200 -0.777 0.000 0.972 64 S CB -0.371 62.311 63.200 -0.863 0.000 0.774 64 S HN 0.432 nan 8.310 nan 0.000 0.501 65 T N -2.774 111.719 114.554 -0.102 0.000 3.054 65 T HA 0.286 4.636 4.350 0.000 0.000 0.255 65 T C 1.036 175.680 174.700 -0.092 0.000 1.035 65 T CA -0.239 61.839 62.100 -0.036 0.000 0.941 65 T CB -0.547 68.292 68.868 -0.048 0.000 1.026 65 T HN 0.245 nan 8.240 nan 0.000 0.533 66 F N 2.279 122.052 119.950 -0.296 0.000 2.091 66 F HA -0.018 4.509 4.527 0.000 0.000 0.299 66 F C 1.298 176.698 175.800 -0.666 0.000 1.103 66 F CA 0.973 58.629 58.000 -0.573 0.000 1.228 66 F CB -0.590 37.811 39.000 -0.998 0.000 0.984 66 F HN 0.212 nan 8.300 nan 0.000 0.477 67 F N -0.249 119.372 119.950 -0.548 0.000 2.149 67 F HA -0.031 4.496 4.527 0.000 0.000 0.294 67 F C 2.457 177.998 175.800 -0.432 0.000 1.095 67 F CA 1.318 58.969 58.000 -0.581 0.000 1.276 67 F CB -1.051 37.781 39.000 -0.279 0.000 1.023 67 F HN 0.018 nan 8.300 nan 0.000 0.480 68 I N 1.336 121.865 120.570 -0.068 0.000 2.179 68 I HA -0.307 3.864 4.170 0.000 0.000 0.242 68 I C 2.799 178.804 176.117 -0.186 0.000 1.088 68 I CA 1.552 62.804 61.300 -0.079 0.000 1.357 68 I CB -0.305 37.700 38.000 0.008 0.000 1.051 68 I HN 0.124 nan 8.210 nan 0.000 0.409 69 R N 0.342 120.699 120.500 -0.238 0.000 2.148 69 R HA -0.107 4.234 4.340 0.000 0.000 0.227 69 R C 1.204 177.290 176.300 -0.357 0.000 1.103 69 R CA 1.646 57.603 56.100 -0.239 0.000 0.983 69 R CB -0.768 29.419 30.300 -0.188 0.000 0.874 69 R HN 0.418 nan 8.270 nan 0.000 0.451 70 N N 0.821 119.141 118.700 -0.634 0.000 2.280 70 N HA -0.056 4.684 4.740 0.000 0.000 0.192 70 N C -0.408 174.598 175.510 -0.840 0.000 1.109 70 N CA 0.198 52.684 53.050 -0.939 0.000 0.855 70 N CB 0.154 37.519 38.487 -1.870 0.000 0.974 70 N HN 0.234 nan 8.380 nan 0.000 0.482 71 N N 0.540 118.958 118.700 -0.469 0.000 2.756 71 N HA -0.196 4.545 4.740 0.000 0.000 0.248 71 N C -1.577 173.935 175.510 0.003 0.000 1.062 71 N CA 0.351 53.290 53.050 -0.185 0.000 0.696 71 N CB -1.602 36.828 38.487 -0.095 0.000 0.946 71 N HN -0.002 nan 8.380 nan 0.000 0.548 72 F N -0.684 119.217 119.950 -0.082 0.000 2.458 72 F HA 0.577 5.105 4.527 0.001 0.000 0.330 72 F C 0.772 176.566 175.800 -0.009 0.000 1.082 72 F CA -1.352 56.642 58.000 -0.009 0.000 0.995 72 F CB 1.361 40.295 39.000 -0.111 0.000 1.170 72 F HN -0.160 nan 8.300 nan 0.000 0.478 73 V N 2.003 122.020 119.914 0.172 0.000 2.370 73 V HA 0.197 4.317 4.120 0.000 0.000 0.279 73 V C -0.550 175.409 176.094 -0.225 0.000 1.029 73 V CA -0.767 61.495 62.300 -0.064 0.000 0.870 73 V CB 1.326 33.100 31.823 -0.082 0.000 0.984 73 V HN 0.612 nan 8.190 nan 0.000 0.451 74 D N 5.076 125.132 120.400 -0.572 0.000 2.316 74 D HA 0.265 4.906 4.640 0.000 0.000 0.245 74 D C 0.492 176.404 176.300 -0.647 0.000 1.171 74 D CA -0.317 53.161 54.000 -0.871 0.000 0.856 74 D CB 0.705 40.610 40.800 -1.492 0.000 1.090 74 D HN 0.293 nan 8.370 nan 0.000 0.476 75 R N 2.983 123.217 120.500 -0.443 0.000 2.690 75 R HA 0.316 4.656 4.340 0.000 0.000 0.419 75 R C 0.328 176.585 176.300 -0.072 0.000 1.090 75 R CA -0.551 55.215 56.100 -0.557 0.000 1.064 75 R CB 1.030 31.064 30.300 -0.444 0.000 1.391 75 R HN 0.448 nan 8.270 nan 0.000 0.586 76 G N 0.793 109.630 108.800 0.062 0.000 2.403 76 G HA2 0.477 4.437 3.960 0.000 0.000 0.259 76 G HA3 0.477 4.437 3.960 0.000 0.000 0.259 76 G C -0.161 174.874 174.900 0.225 0.000 1.244 76 G CA -0.239 44.973 45.100 0.187 0.000 0.849 76 G HN 0.153 nan 8.290 nan 0.000 0.532 77 I N 1.849 122.505 120.570 0.142 0.000 2.468 77 I HA 0.164 4.335 4.170 0.000 0.000 0.285 77 I C 0.626 176.745 176.117 0.003 0.000 1.039 77 I CA -0.765 60.565 61.300 0.049 0.000 1.074 77 I CB 2.084 40.078 38.000 -0.011 0.000 1.228 77 I HN 0.622 nan 8.210 nan 0.000 0.436 78 S N 4.324 120.006 115.700 -0.029 0.000 2.558 78 S HA 0.213 4.683 4.470 0.000 0.000 0.293 78 S C 1.307 175.840 174.600 -0.111 0.000 1.292 78 S CA 0.476 58.631 58.200 -0.076 0.000 1.063 78 S CB 0.887 64.017 63.200 -0.117 0.000 0.831 78 S HN 1.260 nan 8.310 nan 0.000 0.499 79 G N 1.945 110.667 108.800 -0.130 0.000 2.189 79 G HA2 -0.262 3.698 3.960 0.000 0.000 0.267 79 G HA3 -0.262 3.698 3.960 0.000 0.000 0.267 79 G C 0.078 174.928 174.900 -0.084 0.000 0.975 79 G CA 0.534 45.550 45.100 -0.141 0.000 0.644 79 G HN 0.903 nan 8.290 nan 0.000 0.537 80 Q N 1.071 120.829 119.800 -0.070 0.000 2.373 80 Q HA 0.456 4.796 4.340 0.000 0.000 0.255 80 Q C 1.019 177.009 176.000 -0.016 0.000 0.980 80 Q CA 0.815 56.567 55.803 -0.085 0.000 0.882 80 Q CB 0.915 29.593 28.738 -0.099 0.000 1.249 80 Q HN 0.595 nan 8.270 nan 0.000 0.438 81 T N -2.564 111.977 114.554 -0.022 0.000 2.910 81 T HA 0.186 4.536 4.350 0.000 0.000 0.279 81 T C 1.359 176.087 174.700 0.047 0.000 0.989 81 T CA -0.110 62.018 62.100 0.048 0.000 0.968 81 T CB 0.993 69.912 68.868 0.085 0.000 1.135 81 T HN 0.711 nan 8.240 nan 0.000 0.562 82 T N -1.324 113.281 114.554 0.085 0.000 2.929 82 T HA -0.072 4.278 4.350 0.000 0.000 0.271 82 T C 2.051 176.795 174.700 0.074 0.000 1.085 82 T CA 1.361 63.508 62.100 0.080 0.000 1.125 82 T CB -0.893 68.027 68.868 0.086 0.000 0.874 82 T HN 0.463 nan 8.240 nan 0.000 0.494 83 S N 1.491 117.260 115.700 0.115 0.000 2.345 83 S HA 0.024 4.495 4.470 0.000 0.000 0.220 83 S C 1.006 175.733 174.600 0.211 0.000 1.031 83 S CA 0.770 59.101 58.200 0.218 0.000 0.996 83 S CB -0.255 63.156 63.200 0.352 0.000 0.882 83 S HN 0.683 nan 8.310 nan 0.000 0.445 87 V N 1.009 121.012 119.914 0.148 0.000 2.358 87 V HA -0.127 3.994 4.120 0.000 0.000 0.246 87 V C 2.564 178.738 176.094 0.133 0.000 1.047 87 V CA 2.320 64.742 62.300 0.202 0.000 1.035 87 V CB -0.628 31.396 31.823 0.334 0.000 0.658 87 V HN 0.477 nan 8.190 nan 0.000 0.452 88 R N -0.942 119.506 120.500 -0.087 0.000 2.189 88 R HA -0.114 4.227 4.340 0.000 0.000 0.218 88 R C 2.132 178.495 176.300 0.104 0.000 1.074 88 R CA 0.960 56.931 56.100 -0.216 0.000 0.991 88 R CB -0.342 29.775 30.300 -0.305 0.000 0.883 88 R HN 0.422 nan 8.270 nan 0.000 0.457 89 F N 1.567 121.525 119.950 0.012 0.000 2.115 89 F HA -0.294 4.233 4.527 0.000 0.000 0.300 89 F C 2.472 178.304 175.800 0.053 0.000 1.092 89 F CA 2.172 60.187 58.000 0.025 0.000 1.245 89 F CB -0.142 38.869 39.000 0.019 0.000 0.995 89 F HN -0.002 nan 8.300 nan 0.000 0.481 90 R N -0.301 120.339 120.500 0.234 0.000 2.073 90 R HA -0.162 4.178 4.340 0.000 0.000 0.234 90 R C 2.272 178.617 176.300 0.075 0.000 1.134 90 R CA 1.632 57.819 56.100 0.144 0.000 0.952 90 R CB -0.231 30.176 30.300 0.179 0.000 0.850 90 R HN 0.269 nan 8.270 nan 0.000 0.433 91 Q N 0.032 119.927 119.800 0.160 0.000 2.096 91 Q HA -0.084 4.256 4.340 0.000 0.000 0.197 91 Q C 0.991 177.014 176.000 0.038 0.000 0.964 91 Q CA 1.258 57.141 55.803 0.133 0.000 0.838 91 Q CB 0.168 29.081 28.738 0.292 0.000 0.906 91 Q HN 0.404 nan 8.270 nan 0.000 0.444 92 D N -0.691 119.704 120.400 -0.008 0.000 2.350 92 D HA 0.044 4.684 4.640 0.000 0.000 0.213 92 D C 1.378 177.542 176.300 -0.226 0.000 1.031 92 D CA 0.213 54.153 54.000 -0.100 0.000 0.861 92 D CB 0.890 41.643 40.800 -0.077 0.000 0.926 92 D HN -0.009 nan 8.370 nan 0.000 0.520 93 V N -0.468 119.248 119.914 -0.330 0.000 3.658 93 V HA 0.097 4.217 4.120 0.000 0.000 0.197 93 V C 2.166 178.063 176.094 -0.328 0.000 1.295 93 V CA -0.195 61.819 62.300 -0.477 0.000 1.298 93 V CB -0.129 31.047 31.823 -1.078 0.000 1.347 93 V HN -0.050 nan 8.190 nan 0.000 0.548 94 I N 1.693 122.079 120.570 -0.306 0.000 2.118 94 I HA -0.277 3.894 4.170 0.000 0.000 0.241 94 I C 2.128 178.202 176.117 -0.071 0.000 1.070 94 I CA 1.962 63.187 61.300 -0.125 0.000 1.327 94 I CB -0.472 37.514 38.000 -0.022 0.000 1.034 94 I HN 0.377 nan 8.210 nan 0.000 0.405 95 N N 0.630 119.296 118.700 -0.056 0.000 2.520 95 N HA -0.048 4.692 4.740 0.000 0.000 0.185 95 N C 1.583 177.071 175.510 -0.038 0.000 1.068 95 N CA 0.901 53.933 53.050 -0.029 0.000 0.911 95 N CB -0.160 38.320 38.487 -0.011 0.000 0.961 95 N HN 0.397 nan 8.380 nan 0.000 0.446 96 L N 0.242 121.427 121.223 -0.064 0.000 2.591 96 L HA 0.139 4.479 4.340 0.000 0.000 0.228 96 L C 0.118 176.962 176.870 -0.044 0.000 1.133 96 L CA 0.016 54.821 54.840 -0.059 0.000 0.880 96 L CB -0.197 41.811 42.059 -0.086 0.000 1.033 96 L HN 0.007 nan 8.230 nan 0.000 0.450 97 K N 0.081 120.457 120.400 -0.040 0.000 3.490 97 K HA -0.170 4.151 4.320 0.000 0.000 0.273 97 K C -2.308 174.284 176.600 -0.013 0.000 0.916 97 K CA -0.191 56.087 56.287 -0.015 0.000 0.718 97 K CB -1.303 31.200 32.500 0.005 0.000 1.477 97 K HN 0.271 nan 8.250 nan 0.000 0.452 98 P HA 0.040 nan 4.420 nan 0.000 0.276 98 P C 0.131 177.431 177.300 -0.000 0.000 1.261 98 P CA -0.360 62.730 63.100 -0.017 0.000 0.800 98 P CB 0.853 32.527 31.700 -0.043 0.000 1.066 99 K N -0.014 120.394 120.400 0.013 0.000 2.097 99 K HA 0.136 4.456 4.320 0.000 0.000 0.205 99 K C 0.926 177.529 176.600 0.006 0.000 1.050 99 K CA 1.214 57.514 56.287 0.022 0.000 0.938 99 K CB -0.065 32.456 32.500 0.036 0.000 0.718 99 K HN 0.568 nan 8.250 nan 0.000 0.442 100 A N 0.309 123.118 122.820 -0.019 0.000 2.594 100 A HA 0.560 4.880 4.320 0.000 0.000 0.291 100 A C -1.682 175.841 177.584 -0.101 0.000 1.105 100 A CA -0.671 51.333 52.037 -0.056 0.000 0.694 100 A CB 2.123 21.083 19.000 -0.066 0.000 1.291 100 A HN -0.078 nan 8.150 nan 0.000 0.410 101 V N 1.241 121.076 119.914 -0.130 0.000 2.588 101 V HA 0.623 4.744 4.120 0.000 0.000 0.304 101 V C -1.160 174.790 176.094 -0.239 0.000 1.042 101 V CA -0.465 61.736 62.300 -0.165 0.000 0.877 101 V CB 1.720 33.476 31.823 -0.111 0.000 0.996 101 V HN 0.834 nan 8.190 nan 0.000 0.425 102 V N 8.478 128.174 119.914 -0.363 0.000 2.364 102 V HA 0.488 4.609 4.120 0.000 0.000 0.272 102 V C 0.026 175.986 176.094 -0.223 0.000 1.036 102 V CA -0.223 61.802 62.300 -0.458 0.000 0.880 102 V CB 1.219 32.398 31.823 -1.074 0.000 0.991 102 V HN 0.699 nan 8.190 nan 0.000 0.460 103 I N 6.365 126.873 120.570 -0.104 0.000 2.362 103 I HA 0.428 4.598 4.170 0.000 0.000 0.289 103 I C -0.726 175.505 176.117 0.189 0.000 0.994 103 I CA -0.583 60.757 61.300 0.066 0.000 1.158 103 I CB 1.706 39.739 38.000 0.055 0.000 1.315 103 I HN 0.393 nan 8.210 nan 0.000 0.451 104 L N 7.709 129.076 121.223 0.240 0.000 2.388 104 L HA 0.880 5.220 4.340 0.000 0.000 0.267 104 L C -0.691 176.336 176.870 0.261 0.000 0.995 104 L CA -0.045 54.968 54.840 0.289 0.000 0.864 104 L CB 0.976 43.260 42.059 0.374 0.000 1.216 104 L HN 0.705 nan 8.230 nan 0.000 0.430 105 A N 2.647 125.615 122.820 0.246 0.000 2.612 105 A HA 0.829 5.150 4.320 0.000 0.000 0.293 105 A C 0.393 178.095 177.584 0.197 0.000 1.075 105 A CA 0.158 52.320 52.037 0.209 0.000 0.680 105 A CB 1.391 20.506 19.000 0.192 0.000 1.279 105 A HN 1.541 nan 8.150 nan 0.000 0.411 106 G N -0.265 108.641 108.800 0.177 0.000 2.545 106 G HA2 -0.072 3.888 3.960 0.000 0.000 0.195 106 G HA3 -0.072 3.888 3.960 0.000 0.000 0.195 106 G C 0.995 176.002 174.900 0.178 0.000 1.009 106 G CA 0.702 45.906 45.100 0.174 0.000 0.703 106 G HN 1.416 nan 8.290 nan 0.000 0.479 107 I N 2.218 122.902 120.570 0.190 0.000 2.286 107 I HA 0.058 4.228 4.170 0.000 0.000 0.248 107 I C 1.988 178.202 176.117 0.162 0.000 1.115 107 I CA 2.408 63.841 61.300 0.222 0.000 1.392 107 I CB -0.376 37.776 38.000 0.254 0.000 1.065 107 I HN 0.376 nan 8.210 nan 0.000 0.418 108 N N 0.133 118.922 118.700 0.147 0.000 2.396 108 N HA -0.127 4.613 4.740 0.000 0.000 0.180 108 N C 1.170 176.743 175.510 0.106 0.000 1.028 108 N CA 1.118 54.238 53.050 0.117 0.000 0.893 108 N CB -0.086 38.465 38.487 0.107 0.000 0.967 108 N HN 0.410 nan 8.380 nan 0.000 0.440 109 D N 0.528 121.009 120.400 0.135 0.000 2.144 109 D HA -0.034 4.606 4.640 0.000 0.000 0.200 109 D C 1.604 178.030 176.300 0.210 0.000 0.978 109 D CA 0.734 54.838 54.000 0.173 0.000 0.833 109 D CB 0.040 40.942 40.800 0.170 0.000 0.961 109 D HN 0.249 nan 8.370 nan 0.000 0.470 110 I N 0.724 121.387 120.570 0.155 0.000 2.394 110 I HA -0.179 3.992 4.170 0.000 0.000 0.251 110 I C 2.115 178.214 176.117 -0.029 0.000 1.136 110 I CA 0.729 62.111 61.300 0.136 0.000 1.425 110 I CB -0.140 37.993 38.000 0.223 0.000 1.079 110 I HN -0.012 nan 8.210 nan 0.000 0.425 111 A N -0.988 121.696 122.820 -0.226 0.000 2.238 111 A HA -0.069 4.251 4.320 0.000 0.000 0.208 111 A C 0.747 178.243 177.584 -0.147 0.000 1.177 111 A CA 0.264 51.964 52.037 -0.562 0.000 0.804 111 A CB -0.882 17.527 19.000 -0.985 0.000 0.823 111 A HN 0.668 nan 8.150 nan 0.000 0.482 112 H N -1.544 117.523 119.070 -0.006 0.000 2.826 112 H HA -0.158 4.398 4.556 0.001 0.000 0.306 112 H C 0.783 176.151 175.328 0.066 0.000 1.235 112 H CA 0.008 56.081 56.048 0.043 0.000 1.150 112 H CB -1.415 28.371 29.762 0.041 0.000 1.409 112 H HN 0.523 nan 8.280 nan 0.000 0.420 113 N N 0.695 119.506 118.700 0.185 0.000 2.223 113 N HA -0.103 4.637 4.740 0.000 0.000 0.185 113 N C 1.416 177.008 175.510 0.137 0.000 1.016 113 N CA 1.440 54.583 53.050 0.155 0.000 0.863 113 N CB -0.014 38.542 38.487 0.115 0.000 0.983 113 N HN 0.479 nan 8.380 nan 0.000 0.429 114 N N 0.061 118.851 118.700 0.150 0.000 2.380 114 N HA 0.270 5.010 4.740 0.000 0.000 0.255 114 N C -0.166 175.425 175.510 0.137 0.000 1.158 114 N CA 0.278 53.436 53.050 0.181 0.000 0.878 114 N CB 0.048 38.683 38.487 0.247 0.000 1.138 114 N HN 0.253 nan 8.380 nan 0.000 0.509 115 G N -0.631 108.230 108.800 0.103 0.000 2.685 115 G HA2 -0.207 3.753 3.960 0.000 0.000 0.387 115 G HA3 -0.207 3.753 3.960 0.000 0.000 0.387 115 G C -0.721 174.097 174.900 -0.136 0.000 1.324 115 G CA -0.419 44.693 45.100 0.019 0.000 0.878 115 G HN 0.432 nan 8.290 nan 0.000 0.527 116 V N 0.640 120.368 119.914 -0.310 0.000 2.673 116 V HA 0.576 4.697 4.120 0.000 0.000 0.303 116 V C 0.658 176.572 176.094 -0.300 0.000 1.046 116 V CA 0.945 62.858 62.300 -0.647 0.000 1.126 116 V CB 0.589 32.165 31.823 -0.412 0.000 0.934 116 V HN 1.332 nan 8.190 nan 0.000 0.487 117 I N 6.084 126.512 120.570 -0.236 0.000 2.680 117 I HA 0.688 4.858 4.170 0.000 0.000 0.291 117 I C 0.085 176.245 176.117 0.071 0.000 1.244 117 I CA -0.558 60.733 61.300 -0.016 0.000 1.042 117 I CB 1.692 39.725 38.000 0.055 0.000 1.277 117 I HN 0.836 nan 8.210 nan 0.000 0.423 118 A N 5.691 128.554 122.820 0.071 0.000 2.462 118 A HA 0.212 4.533 4.320 0.000 0.000 0.243 118 A C 0.708 178.389 177.584 0.161 0.000 1.076 118 A CA -0.192 51.911 52.037 0.111 0.000 0.773 118 A CB 0.595 19.642 19.000 0.079 0.000 1.010 118 A HN 0.890 nan 8.150 nan 0.000 0.493 119 L N 1.424 122.778 121.223 0.219 0.000 2.127 119 L HA -0.183 4.157 4.340 0.000 0.000 0.211 119 L C 2.664 179.773 176.870 0.398 0.000 1.089 119 L CA 2.594 57.623 54.840 0.315 0.000 0.757 119 L CB -0.510 41.747 42.059 0.330 0.000 0.899 119 L HN 0.907 nan 8.230 nan 0.000 0.434 120 E N -1.485 118.866 120.200 0.252 0.000 2.204 120 E HA -0.224 4.126 4.350 0.000 0.000 0.194 120 E C 1.350 177.987 176.600 0.062 0.000 0.989 120 E CA 1.294 57.693 56.400 -0.001 0.000 0.824 120 E CB -0.627 28.978 29.700 -0.159 0.000 0.756 120 E HN 0.548 nan 8.360 nan 0.000 0.477 121 N N 0.917 119.664 118.700 0.079 0.000 2.354 121 N HA -0.031 4.709 4.740 0.000 0.000 0.179 121 N C 2.023 177.573 175.510 0.067 0.000 1.021 121 N CA 0.837 53.914 53.050 0.046 0.000 0.887 121 N CB 0.021 38.530 38.487 0.038 0.000 0.974 121 N HN 0.068 nan 8.380 nan 0.000 0.437 122 V N 1.059 121.055 119.914 0.136 0.000 2.307 122 V HA -0.188 3.932 4.120 0.000 0.000 0.245 122 V C 2.026 178.208 176.094 0.146 0.000 1.045 122 V CA 1.234 63.625 62.300 0.152 0.000 1.024 122 V CB -0.690 31.254 31.823 0.201 0.000 0.651 122 V HN 0.139 nan 8.190 nan 0.000 0.449 123 F N 2.274 122.253 119.950 0.048 0.000 2.126 123 F HA -0.059 4.469 4.527 0.001 0.000 0.299 123 F C 2.174 177.892 175.800 -0.137 0.000 1.096 123 F CA 1.544 59.525 58.000 -0.031 0.000 1.255 123 F CB -0.973 38.010 39.000 -0.028 0.000 0.997 123 F HN 0.133 nan 8.300 nan 0.000 0.479 124 G N 0.297 108.954 108.800 -0.239 0.000 2.440 124 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 124 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 124 G C 1.599 176.327 174.900 -0.286 0.000 1.154 124 G CA 1.010 45.916 45.100 -0.324 0.000 0.767 124 G HN 0.354 nan 8.290 nan 0.000 0.552 125 N N 0.423 119.027 118.700 -0.161 0.000 2.166 125 N HA -0.020 4.720 4.740 0.000 0.000 0.186 125 N C 2.298 177.709 175.510 -0.165 0.000 1.019 125 N CA 0.662 53.642 53.050 -0.117 0.000 0.856 125 N CB -0.325 38.147 38.487 -0.025 0.000 0.993 125 N HN 0.317 nan 8.380 nan 0.000 0.426 126 L N 0.135 121.250 121.223 -0.180 0.000 2.093 126 L HA -0.087 4.253 4.340 0.000 0.000 0.208 126 L C 2.191 178.931 176.870 -0.217 0.000 1.085 126 L CA 0.604 55.379 54.840 -0.108 0.000 0.755 126 L CB -0.398 41.604 42.059 -0.094 0.000 0.904 126 L HN -0.043 nan 8.230 nan 0.000 0.435 127 V N -1.094 118.462 119.914 -0.596 0.000 2.343 127 V HA -0.195 3.925 4.120 0.000 0.000 0.247 127 V C 1.662 177.562 176.094 -0.324 0.000 1.051 127 V CA 0.995 62.881 62.300 -0.691 0.000 1.036 127 V CB -0.400 30.857 31.823 -0.944 0.000 0.654 127 V HN 0.291 nan 8.190 nan 0.000 0.451 131 E N 0.635 120.836 120.200 0.001 0.000 2.106 131 E HA -0.054 4.296 4.350 0.000 0.000 0.192 131 E C 1.739 178.336 176.600 -0.005 0.000 0.984 131 E CA 1.313 57.722 56.400 0.015 0.000 0.806 131 E CB -0.146 29.553 29.700 -0.002 0.000 0.750 131 E HN 0.648 nan 8.360 nan 0.000 0.458 132 L N 0.535 121.734 121.223 -0.039 0.000 2.056 132 L HA -0.165 4.176 4.340 0.000 0.000 0.207 132 L C 2.584 179.522 176.870 0.114 0.000 1.078 132 L CA 0.957 55.814 54.840 0.029 0.000 0.749 132 L CB -0.425 41.654 42.059 0.033 0.000 0.901 132 L HN 0.142 nan 8.230 nan 0.000 0.433 133 A N 0.037 122.962 122.820 0.174 0.000 1.877 133 A HA -0.255 4.065 4.320 0.000 0.000 0.216 133 A C 2.384 180.001 177.584 0.053 0.000 1.186 133 A CA 1.933 54.084 52.037 0.189 0.000 0.620 133 A CB -0.439 18.691 19.000 0.217 0.000 0.822 133 A HN 0.306 nan 8.150 nan 0.000 0.443 134 K N -0.316 120.106 120.400 0.036 0.000 2.057 134 K HA -0.102 4.218 4.320 0.000 0.000 0.207 134 K C 2.077 178.649 176.600 -0.047 0.000 1.049 134 K CA 1.256 57.554 56.287 0.017 0.000 0.931 134 K CB -0.329 32.194 32.500 0.040 0.000 0.714 134 K HN 0.367 nan 8.250 nan 0.000 0.440 135 A N 1.077 123.859 122.820 -0.064 0.000 2.070 135 A HA -0.105 4.215 4.320 0.000 0.000 0.220 135 A C 1.355 178.735 177.584 -0.340 0.000 1.159 135 A CA 1.384 53.344 52.037 -0.128 0.000 0.656 135 A CB -0.239 18.725 19.000 -0.059 0.000 0.800 135 A HN 0.391 nan 8.150 nan 0.000 0.453 136 N N -0.745 117.773 118.700 -0.302 0.000 2.238 136 N HA 0.121 4.862 4.740 0.000 0.000 0.222 136 N C -0.868 174.426 175.510 -0.360 0.000 1.133 136 N CA 0.290 53.119 53.050 -0.368 0.000 0.854 136 N CB 0.019 38.443 38.487 -0.105 0.000 1.041 136 N HN 0.678 nan 8.380 nan 0.000 0.510 137 H N -0.283 118.806 119.070 0.032 0.000 2.791 137 H HA -0.116 4.440 4.556 0.000 0.000 0.302 137 H C -0.382 174.956 175.328 0.017 0.000 1.198 137 H CA 0.380 56.441 56.048 0.022 0.000 1.145 137 H CB -1.766 28.006 29.762 0.016 0.000 1.385 137 H HN 0.226 nan 8.280 nan 0.000 0.409 138 I N 0.521 121.128 120.570 0.060 0.000 2.354 138 I HA 0.221 4.392 4.170 0.000 0.000 0.292 138 I C 0.767 176.901 176.117 0.029 0.000 0.989 138 I CA -0.608 60.715 61.300 0.037 0.000 1.188 138 I CB 1.393 39.401 38.000 0.013 0.000 1.342 138 I HN 0.145 nan 8.210 nan 0.000 0.457 139 K N 4.482 124.890 120.400 0.014 0.000 2.322 139 K HA 0.374 4.695 4.320 0.000 0.000 0.283 139 K C -0.571 176.004 176.600 -0.042 0.000 1.042 139 K CA -0.366 55.920 56.287 -0.001 0.000 0.958 139 K CB 1.299 33.800 32.500 0.001 0.000 0.984 139 K HN 0.329 nan 8.250 nan 0.000 0.473 140 V N 5.519 125.396 119.914 -0.061 0.000 2.407 140 V HA 0.281 4.401 4.120 0.000 0.000 0.278 140 V C 0.112 176.105 176.094 -0.170 0.000 1.037 140 V CA -0.597 61.600 62.300 -0.171 0.000 0.900 140 V CB 0.985 32.638 31.823 -0.284 0.000 0.983 140 V HN 0.601 nan 8.190 nan 0.000 0.459 141 I N 5.503 125.942 120.570 -0.218 0.000 2.359 141 I HA 0.374 4.545 4.170 0.000 0.000 0.284 141 I C -0.707 175.315 176.117 -0.158 0.000 1.018 141 I CA -0.166 61.046 61.300 -0.147 0.000 1.173 141 I CB 0.918 38.818 38.000 -0.168 0.000 1.326 141 I HN 0.384 nan 8.210 nan 0.000 0.462 142 F N 4.899 124.870 119.950 0.036 0.000 2.396 142 F HA 0.337 4.864 4.527 0.000 0.000 0.343 142 F C 0.442 176.189 175.800 -0.088 0.000 1.104 142 F CA -0.407 57.632 58.000 0.065 0.000 1.161 142 F CB 0.966 40.104 39.000 0.229 0.000 1.146 142 F HN 0.348 nan 8.300 nan 0.000 0.522 143 C N 2.312 121.694 119.300 0.137 0.000 2.376 143 C HA 0.515 4.975 4.460 0.000 0.000 0.335 143 C C 0.023 174.975 174.990 -0.065 0.000 1.229 143 C CA -1.261 57.661 59.018 -0.159 0.000 1.867 143 C CB 0.738 28.443 27.740 -0.058 0.000 2.319 143 C HN 0.879 nan 8.230 nan 0.000 0.515 144 S N 2.065 117.586 115.700 -0.299 0.000 2.537 144 S HA 0.256 4.726 4.470 0.000 0.000 0.286 144 S C -0.179 174.533 174.600 0.185 0.000 1.299 144 S CA -0.456 57.747 58.200 0.005 0.000 1.067 144 S CB 0.131 63.335 63.200 0.007 0.000 0.864 144 S HN 0.562 nan 8.310 nan 0.000 0.494 145 V N 4.207 124.247 119.914 0.209 0.000 2.673 145 V HA 0.031 4.152 4.120 0.000 0.000 0.303 145 V C 0.725 176.984 176.094 0.274 0.000 1.046 145 V CA -0.371 62.063 62.300 0.224 0.000 1.126 145 V CB -0.191 31.744 31.823 0.187 0.000 0.934 145 V HN 0.759 nan 8.190 nan 0.000 0.487 146 L N 8.044 129.394 121.223 0.211 0.000 2.483 146 L HA 0.258 4.599 4.340 0.000 0.000 0.275 146 L C -1.955 174.987 176.870 0.119 0.000 1.220 146 L CA -0.786 54.131 54.840 0.128 0.000 0.833 146 L CB -0.154 41.898 42.059 -0.013 0.000 1.102 146 L HN 0.483 nan 8.230 nan 0.000 0.490 147 P HA 0.281 nan 4.420 nan 0.000 0.269 147 P C -1.495 175.775 177.300 -0.050 0.000 1.209 147 P CA -0.193 62.825 63.100 -0.136 0.000 0.776 147 P CB 0.725 32.178 31.700 -0.412 0.000 0.876 148 A N 2.417 125.223 122.820 -0.023 0.000 2.456 148 A HA 0.311 4.631 4.320 0.000 0.000 0.288 148 A C -0.671 176.830 177.584 -0.138 0.000 1.042 148 A CA -0.347 51.634 52.037 -0.093 0.000 0.738 148 A CB 0.354 19.286 19.000 -0.114 0.000 1.266 148 A HN 0.539 nan 8.150 nan 0.000 0.407 149 Y N 1.626 121.779 120.300 -0.245 0.000 2.436 149 Y HA 0.358 4.909 4.550 0.000 0.000 0.288 149 Y C 0.297 175.994 175.900 -0.340 0.000 1.112 149 Y CA 1.573 59.530 58.100 -0.238 0.000 1.220 149 Y CB 0.523 38.886 38.460 -0.161 0.000 1.073 149 Y HN 0.727 nan 8.280 nan 0.000 0.552 150 D N -1.782 118.361 120.400 -0.428 0.000 2.663 150 D HA 0.221 4.861 4.640 0.000 0.000 0.233 150 D C -2.104 173.869 176.300 -0.545 0.000 1.240 150 D CA -0.504 53.162 54.000 -0.557 0.000 0.774 150 D CB 0.741 41.360 40.800 -0.301 0.000 1.443 150 D HN -0.207 nan 8.370 nan 0.000 0.441 151 F N 2.570 122.302 119.950 -0.365 0.000 2.385 151 F HA 0.371 4.898 4.527 0.000 0.000 0.360 151 F C -1.441 174.129 175.800 -0.383 0.000 1.122 151 F CA -2.149 55.476 58.000 -0.625 0.000 1.090 151 F CB 1.610 39.894 39.000 -1.193 0.000 1.150 151 F HN 0.204 nan 8.300 nan 0.000 0.472 152 P HA -0.100 nan 4.420 nan 0.000 0.223 152 P C 1.153 178.573 177.300 0.200 0.000 1.151 152 P CA 0.972 64.154 63.100 0.136 0.000 0.787 152 P CB -0.081 31.746 31.700 0.212 0.000 0.788 153 W N -0.596 120.780 121.300 0.126 0.000 3.139 153 W HA 0.332 4.992 4.660 0.000 0.000 0.260 153 W C 0.426 176.986 176.519 0.069 0.000 1.312 153 W CA -0.185 57.207 57.345 0.077 0.000 1.606 153 W CB -0.185 29.307 29.460 0.054 0.000 1.118 153 W HN -0.302 nan 8.180 nan 0.000 0.675 154 R N 2.005 122.317 120.500 -0.312 0.000 2.818 154 R HA 0.302 4.642 4.340 0.000 0.000 0.258 154 R C -2.780 173.441 176.300 -0.132 0.000 1.797 154 R CA -1.696 54.260 56.100 -0.240 0.000 1.532 154 R CB 0.362 30.400 30.300 -0.437 0.000 1.413 154 R HN -0.193 nan 8.270 nan 0.000 0.622 155 P HA 0.318 nan 4.420 nan 0.000 0.272 155 P C 0.201 177.455 177.300 -0.078 0.000 1.223 155 P CA 0.592 63.648 63.100 -0.073 0.000 0.784 155 P CB 0.979 32.656 31.700 -0.038 0.000 0.923 159 P HA -0.121 nan 4.420 nan 0.000 0.223 159 P C 1.029 178.222 177.300 -0.179 0.000 1.151 159 P CA 1.169 64.096 63.100 -0.289 0.000 0.787 159 P CB 0.375 31.734 31.700 -0.569 0.000 0.788 160 A N 1.659 124.367 122.820 -0.186 0.000 1.881 160 A HA -0.249 4.071 4.320 0.000 0.000 0.219 160 A C 2.006 179.568 177.584 -0.036 0.000 1.215 160 A CA 2.467 54.470 52.037 -0.057 0.000 0.648 160 A CB -1.393 17.610 19.000 0.006 0.000 0.832 160 A HN 0.119 nan 8.150 nan 0.000 0.455 161 D N -0.853 119.505 120.400 -0.070 0.000 2.224 161 D HA -0.039 4.601 4.640 0.000 0.000 0.205 161 D C 1.925 178.153 176.300 -0.120 0.000 0.965 161 D CA 1.101 55.049 54.000 -0.087 0.000 0.852 161 D CB -0.203 40.547 40.800 -0.084 0.000 0.947 161 D HN 0.561 nan 8.370 nan 0.000 0.494 162 K N 0.327 120.667 120.400 -0.099 0.000 2.057 162 K HA -0.036 4.284 4.320 0.000 0.000 0.206 162 K C 2.163 178.705 176.600 -0.096 0.000 1.050 162 K CA 0.469 56.700 56.287 -0.093 0.000 0.935 162 K CB -0.013 32.467 32.500 -0.032 0.000 0.715 162 K HN -0.059 nan 8.250 nan 0.000 0.439 163 V N 1.816 121.703 119.914 -0.045 0.000 2.287 163 V HA -0.264 3.856 4.120 0.000 0.000 0.248 163 V C 2.163 178.175 176.094 -0.136 0.000 1.053 163 V CA 1.719 64.009 62.300 -0.017 0.000 1.027 163 V CB -0.389 31.482 31.823 0.079 0.000 0.646 163 V HN 0.266 nan 8.190 nan 0.000 0.447 164 I N -0.371 120.087 120.570 -0.187 0.000 2.226 164 I HA -0.277 3.894 4.170 0.000 0.000 0.245 164 I C 2.632 178.548 176.117 -0.334 0.000 1.100 164 I CA 1.663 62.792 61.300 -0.286 0.000 1.374 164 I CB -0.302 37.573 38.000 -0.208 0.000 1.057 164 I HN 0.341 nan 8.210 nan 0.000 0.413 165 Q N 0.995 120.564 119.800 -0.385 0.000 2.050 165 Q HA -0.225 4.116 4.340 0.000 0.000 0.202 165 Q C 2.074 177.544 176.000 -0.883 0.000 0.980 165 Q CA 1.794 57.196 55.803 -0.669 0.000 0.840 165 Q CB -0.479 27.846 28.738 -0.688 0.000 0.898 165 Q HN 0.397 nan 8.270 nan 0.000 0.424 166 L N 0.739 121.649 121.223 -0.521 0.000 2.042 166 L HA -0.159 4.181 4.340 0.000 0.000 0.210 166 L C 1.558 178.344 176.870 -0.141 0.000 1.076 166 L CA 1.978 56.681 54.840 -0.228 0.000 0.749 166 L CB -0.938 41.127 42.059 0.010 0.000 0.893 166 L HN 0.259 nan 8.230 nan 0.000 0.432 167 N N -0.088 118.523 118.700 -0.149 0.000 2.223 167 N HA -0.172 4.568 4.740 0.000 0.000 0.185 167 N C 1.771 177.182 175.510 -0.165 0.000 1.016 167 N CA 1.210 54.225 53.050 -0.058 0.000 0.863 167 N CB -0.167 38.282 38.487 -0.063 0.000 0.983 167 N HN 0.448 nan 8.380 nan 0.000 0.429 168 K N -0.437 119.788 120.400 -0.293 0.000 2.057 168 K HA -0.116 4.205 4.320 0.000 0.000 0.207 168 K C 1.832 178.309 176.600 -0.204 0.000 1.049 168 K CA 0.923 57.033 56.287 -0.295 0.000 0.931 168 K CB -0.089 32.187 32.500 -0.373 0.000 0.714 168 K HN 0.238 nan 8.250 nan 0.000 0.440 169 W N 1.069 122.167 121.300 -0.338 0.000 2.381 169 W HA -0.037 4.624 4.660 0.001 0.000 0.301 169 W C 1.910 178.206 176.519 -0.372 0.000 1.205 169 W CA 0.515 57.513 57.345 -0.579 0.000 1.285 169 W CB -0.890 27.909 29.460 -1.101 0.000 1.133 169 W HN 0.024 nan 8.180 nan 0.000 0.521 170 I N 0.484 121.077 120.570 0.039 0.000 2.179 170 I HA -0.343 3.827 4.170 0.000 0.000 0.242 170 I C 2.489 178.580 176.117 -0.042 0.000 1.088 170 I CA 1.868 63.205 61.300 0.062 0.000 1.357 170 I CB -0.689 37.343 38.000 0.052 0.000 1.051 170 I HN -0.167 nan 8.210 nan 0.000 0.409 171 K N 1.503 121.690 120.400 -0.356 0.000 2.032 171 K HA -0.219 4.101 4.320 0.000 0.000 0.209 171 K C 1.903 178.356 176.600 -0.245 0.000 1.048 171 K CA 1.756 57.625 56.287 -0.696 0.000 0.927 171 K CB -0.180 31.747 32.500 -0.955 0.000 0.712 171 K HN 0.270 nan 8.250 nan 0.000 0.441 172 E N -1.117 119.013 120.200 -0.116 0.000 2.077 172 E HA -0.203 4.147 4.350 0.000 0.000 0.193 172 E C 1.847 178.483 176.600 0.060 0.000 0.989 172 E CA 1.363 57.749 56.400 -0.023 0.000 0.800 172 E CB -0.271 29.433 29.700 0.007 0.000 0.746 172 E HN 0.410 nan 8.360 nan 0.000 0.452 173 Y N 0.902 121.233 120.300 0.051 0.000 2.145 173 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 173 Y C 2.131 178.099 175.900 0.114 0.000 1.145 173 Y CA 1.547 59.727 58.100 0.134 0.000 1.148 173 Y CB -0.423 38.202 38.460 0.276 0.000 0.981 173 Y HN 0.017 nan 8.280 nan 0.000 0.507 174 A N 0.189 123.105 122.820 0.160 0.000 1.883 174 A HA -0.210 4.110 4.320 0.000 0.000 0.217 174 A C 1.909 179.510 177.584 0.029 0.000 1.186 174 A CA 2.119 54.256 52.037 0.168 0.000 0.624 174 A CB -0.923 18.261 19.000 0.306 0.000 0.822 174 A HN 0.542 nan 8.150 nan 0.000 0.444 175 D N -0.611 119.785 120.400 -0.007 0.000 2.097 175 D HA -0.129 4.511 4.640 0.000 0.000 0.195 175 D C 1.881 178.154 176.300 -0.046 0.000 0.989 175 D CA 1.496 55.484 54.000 -0.020 0.000 0.827 175 D CB -0.270 40.509 40.800 -0.034 0.000 0.966 175 D HN 0.518 nan 8.370 nan 0.000 0.456 176 K N 0.075 120.428 120.400 -0.078 0.000 2.283 176 K HA -0.005 4.315 4.320 0.000 0.000 0.202 176 K C 0.785 177.301 176.600 -0.141 0.000 1.048 176 K CA 0.728 56.958 56.287 -0.095 0.000 0.948 176 K CB 0.230 32.676 32.500 -0.091 0.000 0.742 176 K HN 0.039 nan 8.250 nan 0.000 0.458 177 N N -0.380 118.194 118.700 -0.211 0.000 2.204 177 N HA 0.045 4.785 4.740 0.000 0.000 0.219 177 N C -0.007 175.453 175.510 -0.085 0.000 1.151 177 N CA 0.645 53.572 53.050 -0.205 0.000 0.867 177 N CB 1.481 39.712 38.487 -0.426 0.000 1.043 177 N HN 0.292 nan 8.380 nan 0.000 0.516 178 G N 1.547 110.320 108.800 -0.044 0.000 2.249 178 G HA2 -0.269 3.692 3.960 0.000 0.000 0.273 178 G HA3 -0.269 3.692 3.960 0.000 0.000 0.273 178 G C -0.090 174.826 174.900 0.027 0.000 1.036 178 G CA 0.291 45.391 45.100 -0.001 0.000 0.824 178 G HN 0.261 nan 8.290 nan 0.000 0.504 179 L N 0.018 121.273 121.223 0.053 0.000 2.334 179 L HA 0.531 4.872 4.340 0.000 0.000 0.275 179 L C 0.886 177.839 176.870 0.139 0.000 1.036 179 L CA -0.942 53.962 54.840 0.106 0.000 0.807 179 L CB 1.514 43.691 42.059 0.197 0.000 1.231 179 L HN 0.065 nan 8.230 nan 0.000 0.438 180 T N 0.770 115.394 114.554 0.117 0.000 2.884 180 T HA 0.161 4.511 4.350 0.000 0.000 0.298 180 T C -0.782 174.041 174.700 0.205 0.000 0.998 180 T CA 0.238 62.411 62.100 0.120 0.000 1.124 180 T CB 0.182 69.081 68.868 0.051 0.000 0.931 180 T HN 0.288 nan 8.240 nan 0.000 0.531 181 Y N 3.426 123.767 120.300 0.069 0.000 2.328 181 Y HA 0.506 5.056 4.550 0.000 0.000 0.337 181 Y C -0.786 175.114 175.900 0.000 0.000 0.966 181 Y CA -1.102 57.042 58.100 0.074 0.000 1.136 181 Y CB 0.930 39.436 38.460 0.077 0.000 1.170 181 Y HN 0.360 nan 8.280 nan 0.000 0.470 182 V N 6.380 125.976 119.914 -0.531 0.000 2.334 182 V HA 0.116 4.236 4.120 0.000 0.000 0.267 182 V C -0.362 175.247 176.094 -0.810 0.000 1.040 182 V CA -0.585 61.373 62.300 -0.570 0.000 0.866 182 V CB 0.928 32.388 31.823 -0.604 0.000 1.019 182 V HN 0.690 nan 8.190 nan 0.000 0.468 183 D N 4.190 124.322 120.400 -0.447 0.000 2.563 183 D HA 0.164 4.804 4.640 0.000 0.000 0.222 183 D C 0.664 176.948 176.300 -0.027 0.000 1.145 183 D CA -0.178 53.688 54.000 -0.223 0.000 1.001 183 D CB 0.275 41.114 40.800 0.066 0.000 1.049 183 D HN 0.480 nan 8.370 nan 0.000 0.515 184 Y N 0.800 121.079 120.300 -0.036 0.000 2.200 184 Y HA -0.159 4.392 4.550 0.000 0.000 0.290 184 Y C 2.430 178.341 175.900 0.018 0.000 1.137 184 Y CA 0.925 59.022 58.100 -0.005 0.000 1.163 184 Y CB -0.720 37.732 38.460 -0.013 0.000 0.988 184 Y HN 0.573 nan 8.280 nan 0.000 0.518 185 H N -0.097 119.059 119.070 0.144 0.000 2.289 185 H HA -0.150 4.406 4.556 0.001 0.000 0.296 185 H C 2.081 177.445 175.328 0.059 0.000 1.091 185 H CA 2.063 58.163 56.048 0.087 0.000 1.274 185 H CB -0.077 29.737 29.762 0.088 0.000 1.364 185 H HN 0.257 nan 8.280 nan 0.000 0.490 186 S N 0.612 116.459 115.700 0.246 0.000 2.399 186 S HA 0.028 4.498 4.470 0.000 0.000 0.231 186 S C 1.267 175.907 174.600 0.067 0.000 1.022 186 S CA 0.499 58.794 58.200 0.159 0.000 0.983 186 S CB -0.234 63.053 63.200 0.145 0.000 0.803 186 S HN 0.625 nan 8.310 nan 0.000 0.480 190 D N 0.249 120.578 120.400 -0.118 0.000 2.564 190 D HA 0.067 4.707 4.640 0.000 0.000 0.273 190 D C 0.927 177.178 176.300 -0.082 0.000 1.192 190 D CA -0.422 53.519 54.000 -0.098 0.000 1.080 190 D CB 0.457 41.188 40.800 -0.116 0.000 1.160 190 D HN 0.649 nan 8.370 nan 0.000 0.607 191 E N 0.013 120.163 120.200 -0.083 0.000 2.265 191 E HA -0.244 4.106 4.350 0.000 0.000 0.196 191 E C 1.075 177.631 176.600 -0.072 0.000 0.996 191 E CA 0.835 57.194 56.400 -0.068 0.000 0.832 191 E CB -0.362 29.296 29.700 -0.071 0.000 0.756 191 E HN 0.677 nan 8.360 nan 0.000 0.491 192 R N 0.567 120.997 120.500 -0.116 0.000 2.507 192 R HA 0.198 4.538 4.340 0.000 0.000 0.298 192 R C -0.064 176.235 176.300 -0.001 0.000 0.999 192 R CA -0.222 55.812 56.100 -0.109 0.000 1.082 192 R CB -0.296 29.792 30.300 -0.354 0.000 1.246 192 R HN -0.164 nan 8.270 nan 0.000 0.553 193 N N 0.355 119.050 118.700 -0.008 0.000 2.754 193 N HA -0.136 4.604 4.740 0.000 0.000 0.248 193 N C -0.252 175.265 175.510 0.011 0.000 1.093 193 N CA 1.372 54.441 53.050 0.031 0.000 0.699 193 N CB -1.132 37.422 38.487 0.111 0.000 1.016 193 N HN 0.690 nan 8.380 nan 0.000 0.552 194 G N -0.747 108.027 108.800 -0.044 0.000 3.016 194 G HA2 0.763 4.723 3.960 0.000 0.000 0.270 194 G HA3 0.763 4.723 3.960 0.000 0.000 0.270 194 G C -0.269 174.563 174.900 -0.114 0.000 1.352 194 G CA -0.720 44.354 45.100 -0.044 0.000 1.060 194 G HN 0.101 nan 8.290 nan 0.000 0.538 195 L N 2.025 123.188 121.223 -0.101 0.000 2.289 195 L HA 0.368 4.709 4.340 0.000 0.000 0.285 195 L C -1.768 175.040 176.870 -0.103 0.000 1.049 195 L CA -1.654 53.115 54.840 -0.118 0.000 0.804 195 L CB 2.140 44.128 42.059 -0.118 0.000 1.195 195 L HN 0.331 nan 8.230 nan 0.000 0.428 196 P HA 0.096 nan 4.420 nan 0.000 0.274 196 P C 0.233 177.486 177.300 -0.077 0.000 1.237 196 P CA -0.401 62.643 63.100 -0.092 0.000 0.793 196 P CB 1.099 32.747 31.700 -0.088 0.000 0.977 197 A N 2.904 125.686 122.820 -0.063 0.000 1.958 197 A HA -0.259 4.061 4.320 0.000 0.000 0.221 197 A C 1.858 179.413 177.584 -0.048 0.000 1.178 197 A CA 2.155 54.163 52.037 -0.047 0.000 0.642 197 A CB -1.412 17.564 19.000 -0.039 0.000 0.816 197 A HN 0.770 nan 8.150 nan 0.000 0.453 198 N N 0.228 118.896 118.700 -0.054 0.000 2.331 198 N HA -0.071 4.670 4.740 0.000 0.000 0.180 198 N C 1.383 176.850 175.510 -0.072 0.000 1.019 198 N CA 1.415 54.432 53.050 -0.054 0.000 0.881 198 N CB -0.447 38.010 38.487 -0.050 0.000 0.972 198 N HN 0.533 nan 8.380 nan 0.000 0.435 199 L N -0.752 120.417 121.223 -0.092 0.000 2.529 199 L HA 0.228 4.568 4.340 0.000 0.000 0.223 199 L C 0.630 177.413 176.870 -0.146 0.000 1.113 199 L CA -0.029 54.732 54.840 -0.131 0.000 0.861 199 L CB 0.122 42.091 42.059 -0.149 0.000 1.012 199 L HN 0.107 nan 8.230 nan 0.000 0.461 200 S N -1.036 114.606 115.700 -0.096 0.000 2.548 200 S HA 0.269 4.739 4.470 0.000 0.000 0.278 200 S C 0.254 174.842 174.600 -0.020 0.000 1.150 200 S CA -0.716 57.442 58.200 -0.069 0.000 0.907 200 S CB 1.681 64.837 63.200 -0.074 0.000 1.108 200 S HN 0.019 nan 8.310 nan 0.000 0.459 201 K N 1.312 121.720 120.400 0.012 0.000 2.076 201 K HA -0.021 4.300 4.320 0.000 0.000 0.204 201 K C 0.816 177.453 176.600 0.062 0.000 1.051 201 K CA 1.562 57.869 56.287 0.032 0.000 0.949 201 K CB -0.066 32.458 32.500 0.040 0.000 0.726 201 K HN 0.784 nan 8.250 nan 0.000 0.443 202 D N -1.274 119.190 120.400 0.107 0.000 2.349 202 D HA 0.036 4.676 4.640 0.000 0.000 0.214 202 D C 1.049 177.431 176.300 0.137 0.000 1.063 202 D CA 0.704 54.800 54.000 0.160 0.000 0.847 202 D CB 0.443 41.411 40.800 0.280 0.000 0.933 202 D HN 0.254 nan 8.370 nan 0.000 0.513 203 G N -0.395 108.449 108.800 0.073 0.000 2.159 203 G HA2 -0.295 3.665 3.960 0.000 0.000 0.256 203 G HA3 -0.295 3.665 3.960 0.000 0.000 0.256 203 G C 0.772 175.683 174.900 0.018 0.000 0.977 203 G CA 0.510 45.626 45.100 0.028 0.000 0.652 203 G HN 0.388 nan 8.290 nan 0.000 0.531 204 V N -1.012 118.933 119.914 0.051 0.000 3.161 204 V HA 0.289 4.409 4.120 0.000 0.000 0.221 204 V C 0.877 176.803 176.094 -0.280 0.000 1.296 204 V CA 0.969 63.243 62.300 -0.044 0.000 1.306 204 V CB 0.027 31.957 31.823 0.178 0.000 1.171 204 V HN 0.386 nan 8.190 nan 0.000 0.513 205 H N 2.139 121.249 119.070 0.067 0.000 2.527 205 H HA 0.468 5.024 4.556 0.000 0.000 0.321 205 H C -2.574 172.663 175.328 -0.152 0.000 1.087 205 H CA -1.916 54.112 56.048 -0.033 0.000 1.337 205 H CB 0.811 30.582 29.762 0.015 0.000 1.440 205 H HN 0.264 nan 8.280 nan 0.000 0.490 206 P HA 0.044 nan 4.420 nan 0.000 0.274 206 P C 0.063 177.159 177.300 -0.340 0.000 1.237 206 P CA -0.566 62.236 63.100 -0.496 0.000 0.793 206 P CB 0.765 31.826 31.700 -1.065 0.000 0.977 207 T N -0.948 113.467 114.554 -0.232 0.000 2.814 207 T HA 0.160 4.511 4.350 0.000 0.000 0.284 207 T C 1.144 175.822 174.700 -0.038 0.000 0.998 207 T CA -0.579 61.475 62.100 -0.076 0.000 0.935 207 T CB -0.001 68.831 68.868 -0.060 0.000 1.167 207 T HN 0.158 nan 8.240 nan 0.000 0.545 208 L N 0.374 121.627 121.223 0.050 0.000 2.079 208 L HA 0.008 4.348 4.340 0.000 0.000 0.210 208 L C 2.627 179.496 176.870 -0.001 0.000 1.081 208 L CA 1.956 56.841 54.840 0.075 0.000 0.752 208 L CB -1.208 40.871 42.059 0.035 0.000 0.896 208 L HN 0.938 nan 8.230 nan 0.000 0.433 209 E N -0.955 119.217 120.200 -0.046 0.000 2.085 209 E HA -0.207 4.143 4.350 0.000 0.000 0.194 209 E C 2.074 178.601 176.600 -0.122 0.000 0.994 209 E CA 1.206 57.566 56.400 -0.067 0.000 0.801 209 E CB -0.454 29.207 29.700 -0.064 0.000 0.743 209 E HN 0.632 nan 8.360 nan 0.000 0.453 210 G N -0.536 108.138 108.800 -0.210 0.000 2.402 210 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 210 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 210 G C 1.083 175.721 174.900 -0.436 0.000 1.162 210 G CA 0.798 45.697 45.100 -0.336 0.000 0.777 210 G HN 0.266 nan 8.290 nan 0.000 0.539 211 Y N 1.186 121.240 120.300 -0.410 0.000 2.274 211 Y HA -0.024 4.526 4.550 0.000 0.000 0.290 211 Y C 2.800 178.499 175.900 -0.335 0.000 1.145 211 Y CA 1.130 58.848 58.100 -0.637 0.000 1.203 211 Y CB 0.092 38.100 38.460 -0.753 0.000 0.984 211 Y HN 0.037 nan 8.280 nan 0.000 0.533 212 K N 0.271 120.652 120.400 -0.031 0.000 2.097 212 K HA -0.044 4.276 4.320 0.000 0.000 0.205 212 K C 1.040 177.650 176.600 0.016 0.000 1.050 212 K CA 0.569 56.869 56.287 0.021 0.000 0.938 212 K CB -0.584 31.927 32.500 0.018 0.000 0.718 212 K HN 0.293 nan 8.250 nan 0.000 0.442 216 K N 1.036 121.566 120.400 0.216 0.000 2.026 216 K HA -0.025 4.295 4.320 0.000 0.000 0.208 216 K C 2.141 178.848 176.600 0.178 0.000 1.048 216 K CA 1.819 58.211 56.287 0.174 0.000 0.929 216 K CB -0.017 32.558 32.500 0.125 0.000 0.713 216 K HN 0.221 nan 8.250 nan 0.000 0.439 217 I N 0.170 120.867 120.570 0.211 0.000 2.202 217 I HA -0.236 3.934 4.170 0.000 0.000 0.242 217 I C 2.362 178.581 176.117 0.170 0.000 1.091 217 I CA 0.797 62.208 61.300 0.185 0.000 1.368 217 I CB -0.222 37.911 38.000 0.222 0.000 1.058 217 I HN -0.028 nan 8.210 nan 0.000 0.410 218 V N 1.102 121.196 119.914 0.300 0.000 2.515 218 V HA -0.192 3.928 4.120 0.000 0.000 0.250 218 V C 2.292 178.481 176.094 0.157 0.000 1.058 218 V CA 1.584 64.035 62.300 0.253 0.000 1.064 218 V CB -0.073 32.057 31.823 0.512 0.000 0.675 218 V HN 0.309 nan 8.190 nan 0.000 0.461 219 L N -0.288 121.040 121.223 0.175 0.000 2.093 219 L HA -0.182 4.158 4.340 0.000 0.000 0.208 219 L C 2.548 179.242 176.870 -0.294 0.000 1.085 219 L CA 2.135 56.943 54.840 -0.054 0.000 0.755 219 L CB -0.490 41.606 42.059 0.062 0.000 0.904 219 L HN 0.425 nan 8.230 nan 0.000 0.435 220 E N 0.054 120.233 120.200 -0.036 0.000 2.072 220 E HA -0.224 4.127 4.350 0.000 0.000 0.191 220 E C 2.219 178.831 176.600 0.020 0.000 0.985 220 E CA 1.098 57.516 56.400 0.030 0.000 0.801 220 E CB 0.036 29.782 29.700 0.077 0.000 0.750 220 E HN 0.467 nan 8.360 nan 0.000 0.452 221 A N 0.779 123.601 122.820 0.003 0.000 1.898 221 A HA -0.147 4.173 4.320 0.000 0.000 0.216 221 A C 2.110 179.689 177.584 -0.008 0.000 1.181 221 A CA 1.099 53.135 52.037 -0.002 0.000 0.620 221 A CB -0.522 18.458 19.000 -0.034 0.000 0.819 221 A HN 0.269 nan 8.150 nan 0.000 0.442 222 I N -0.995 119.546 120.570 -0.048 0.000 2.179 222 I HA -0.281 3.890 4.170 0.000 0.000 0.242 222 I C 2.336 178.511 176.117 0.097 0.000 1.088 222 I CA 1.641 62.929 61.300 -0.020 0.000 1.357 222 I CB -0.544 37.435 38.000 -0.035 0.000 1.051 222 I HN 0.470 nan 8.210 nan 0.000 0.409 223 H N -0.015 119.121 119.070 0.110 0.000 2.456 223 H HA -0.160 4.396 4.556 0.000 0.000 0.296 223 H C 2.149 177.517 175.328 0.066 0.000 1.079 223 H CA 0.911 57.015 56.048 0.092 0.000 1.322 223 H CB 0.092 29.911 29.762 0.094 0.000 1.388 223 H HN 0.243 nan 8.280 nan 0.000 0.538 224 K N 0.590 121.086 120.400 0.160 0.000 2.243 224 K HA -0.055 4.265 4.320 0.000 0.000 0.201 224 K C 1.374 178.021 176.600 0.078 0.000 1.051 224 K CA 1.284 57.633 56.287 0.104 0.000 0.970 224 K CB 0.389 32.938 32.500 0.082 0.000 0.755 224 K HN 0.158 nan 8.250 nan 0.000 0.465 225 T N 0.253 114.849 114.554 0.070 0.000 2.983 225 T HA 0.077 4.427 4.350 0.000 0.000 0.250 225 T C 0.402 175.135 174.700 0.054 0.000 1.037 225 T CA 0.270 62.399 62.100 0.049 0.000 1.142 225 T CB 0.404 69.286 68.868 0.023 0.000 0.876 225 T HN -0.108 nan 8.240 nan 0.000 0.455 226 V N 3.053 123.013 119.914 0.077 0.000 2.398 226 V HA 0.473 4.594 4.120 0.000 0.000 0.286 226 V C -0.139 176.012 176.094 0.095 0.000 1.026 226 V CA -0.867 61.482 62.300 0.082 0.000 0.868 226 V CB 1.497 33.377 31.823 0.095 0.000 0.982 226 V HN 0.156 nan 8.190 nan 0.000 0.443 227 K N 0.000 120.440 120.400 0.066 0.000 2.780 227 K HA 0.000 4.320 4.320 0.000 0.000 0.191 227 K CA 0.000 56.319 56.287 0.053 0.000 0.838 227 K CB 0.000 32.524 32.500 0.040 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543