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 1cf5_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVNFDLSTAT AKTYTKFIED FRATLPFSHK VYDIPLLYST ISDSRRFILL DATA SEQUENCE NLTSYAYETI SVAIDVTNVY VVAYRTRDVS YFFKESPPEA YNILFKGTRK DATA SEQUENCE ITLPYTGNYE NLQTAAHKIR ENIDLGLPAL SSAITTLFYY NAQSAPSALL DATA SEQUENCE VLIQTTAEAA RFKYIERHVA KYVATNFKPN LAIISLENQW SALSKQIFLA DATA SEQUENCE QNQGGKFRNP VDLIKPTGQR FQVTNVDSDV VKGNIKLLLN SRASTADEN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.371 176.300 0.118 0.000 2.045 1 D CA 0.000 54.058 54.000 0.097 0.000 0.868 1 D CB 0.000 40.851 40.800 0.085 0.000 0.688 2 V N 2.551 122.550 119.914 0.142 0.000 2.446 2 V HA 0.199 4.319 4.120 -0.001 0.000 0.276 2 V C 0.672 176.888 176.094 0.203 0.000 1.030 2 V CA -0.171 62.254 62.300 0.208 0.000 1.033 2 V CB 0.274 32.258 31.823 0.269 0.000 0.993 2 V HN 0.398 nan 8.190 nan 0.000 0.477 3 N N 3.654 122.474 118.700 0.199 0.000 2.524 3 N HA 0.581 5.320 4.740 -0.001 0.000 0.283 3 N C -0.878 174.706 175.510 0.123 0.000 1.142 3 N CA -0.268 52.861 53.050 0.131 0.000 0.984 3 N CB 1.016 39.575 38.487 0.121 0.000 1.155 3 N HN 0.569 nan 8.380 nan 0.000 0.467 4 F N 1.237 121.030 119.950 -0.261 0.000 3.051 4 F HA 0.178 4.704 4.527 -0.001 0.000 0.363 4 F C -1.254 174.415 175.800 -0.219 0.000 1.257 4 F CA -1.210 56.568 58.000 -0.371 0.000 1.126 4 F CB 0.736 39.141 39.000 -0.991 0.000 1.476 4 F HN 0.300 nan 8.300 nan 0.000 0.576 5 D N 6.244 126.402 120.400 -0.403 0.000 2.411 5 D HA 0.180 4.819 4.640 -0.001 0.000 0.225 5 D C 1.320 177.269 176.300 -0.585 0.000 1.156 5 D CA -0.107 53.658 54.000 -0.392 0.000 0.874 5 D CB 0.912 41.634 40.800 -0.131 0.000 1.034 5 D HN 0.530 nan 8.370 nan 0.000 0.502 6 L N 2.765 123.568 121.223 -0.700 0.000 2.263 6 L HA -0.180 4.159 4.340 -0.001 0.000 0.216 6 L C 1.991 178.778 176.870 -0.139 0.000 1.111 6 L CA 1.291 55.782 54.840 -0.582 0.000 0.773 6 L CB -0.892 40.746 42.059 -0.701 0.000 0.906 6 L HN 0.414 nan 8.230 nan 0.000 0.439 7 S N -1.962 113.685 115.700 -0.087 0.000 2.603 7 S HA -0.037 4.433 4.470 -0.001 0.000 0.220 7 S C 1.202 175.834 174.600 0.053 0.000 0.967 7 S CA 0.560 58.792 58.200 0.055 0.000 0.920 7 S CB -0.386 62.803 63.200 -0.018 0.000 0.773 7 S HN 0.524 nan 8.310 nan 0.000 0.529 8 T N -1.795 112.774 114.554 0.025 0.000 3.516 8 T HA 0.653 5.003 4.350 -0.001 0.000 0.300 8 T C -0.077 174.676 174.700 0.089 0.000 0.995 8 T CA -0.065 62.069 62.100 0.056 0.000 0.982 8 T CB 0.256 69.160 68.868 0.060 0.000 1.199 8 T HN 0.405 nan 8.240 nan 0.000 0.481 9 A N 2.244 125.123 122.820 0.098 0.000 2.294 9 A HA 0.672 4.991 4.320 -0.001 0.000 0.316 9 A C 0.777 178.494 177.584 0.222 0.000 1.359 9 A CA -0.515 51.640 52.037 0.197 0.000 0.956 9 A CB 0.034 19.116 19.000 0.136 0.000 1.155 9 A HN 0.640 nan 8.150 nan 0.000 0.544 10 T N -0.929 113.764 114.554 0.231 0.000 2.884 10 T HA 0.594 4.944 4.350 -0.001 0.000 0.277 10 T C 1.278 176.127 174.700 0.249 0.000 0.976 10 T CA 0.012 62.225 62.100 0.189 0.000 0.956 10 T CB 1.308 70.257 68.868 0.136 0.000 1.113 10 T HN 0.930 nan 8.240 nan 0.000 0.554 11 A N -0.189 122.745 122.820 0.190 0.000 2.066 11 A HA 0.060 4.379 4.320 -0.001 0.000 0.218 11 A C 2.274 179.976 177.584 0.198 0.000 1.157 11 A CA 1.543 53.713 52.037 0.221 0.000 0.670 11 A CB -0.881 18.201 19.000 0.135 0.000 0.804 11 A HN 0.962 nan 8.150 nan 0.000 0.453 12 K N 0.137 120.627 120.400 0.151 0.000 1.985 12 K HA -0.170 4.150 4.320 -0.001 0.000 0.210 12 K C 2.169 178.846 176.600 0.128 0.000 1.047 12 K CA 2.210 58.564 56.287 0.113 0.000 0.932 12 K CB -0.457 32.100 32.500 0.095 0.000 0.716 12 K HN 0.524 nan 8.250 nan 0.000 0.439 13 T N -1.581 113.090 114.554 0.194 0.000 2.867 13 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 13 T C 1.930 176.765 174.700 0.225 0.000 1.057 13 T CA 0.992 63.237 62.100 0.243 0.000 1.136 13 T CB -0.589 68.486 68.868 0.344 0.000 0.874 13 T HN 0.376 nan 8.240 nan 0.000 0.466 14 Y N 3.429 123.819 120.300 0.150 0.000 2.145 14 Y HA -0.149 4.400 4.550 -0.001 0.000 0.286 14 Y C 2.753 178.611 175.900 -0.070 0.000 1.145 14 Y CA 1.995 60.045 58.100 -0.084 0.000 1.148 14 Y CB -0.949 37.569 38.460 0.098 0.000 0.981 14 Y HN 0.442 nan 8.280 nan 0.000 0.507 15 T N -2.224 112.164 114.554 -0.277 0.000 3.023 15 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 15 T C 1.821 176.368 174.700 -0.256 0.000 1.093 15 T CA 1.204 63.095 62.100 -0.348 0.000 1.129 15 T CB -0.223 68.572 68.868 -0.123 0.000 0.899 15 T HN 0.187 nan 8.240 nan 0.000 0.491 16 K N 1.256 121.579 120.400 -0.128 0.000 1.984 16 K HA -0.018 4.301 4.320 -0.001 0.000 0.209 16 K C 1.826 178.377 176.600 -0.080 0.000 1.046 16 K CA 1.375 57.627 56.287 -0.060 0.000 0.934 16 K CB -1.187 31.335 32.500 0.036 0.000 0.717 16 K HN 0.316 nan 8.250 nan 0.000 0.438 17 F N 1.323 121.164 119.950 -0.182 0.000 2.111 17 F HA -0.223 4.303 4.527 -0.001 0.000 0.300 17 F C 1.542 177.243 175.800 -0.165 0.000 1.088 17 F CA 1.613 59.496 58.000 -0.196 0.000 1.243 17 F CB -0.314 38.421 39.000 -0.441 0.000 0.996 17 F HN 0.057 nan 8.300 nan 0.000 0.483 18 I N 1.017 121.050 120.570 -0.894 0.000 2.676 18 I HA -0.164 4.005 4.170 -0.001 0.000 0.259 18 I C 2.275 178.130 176.117 -0.437 0.000 1.194 18 I CA 1.563 62.390 61.300 -0.788 0.000 1.473 18 I CB -1.546 36.043 38.000 -0.685 0.000 1.096 18 I HN 0.494 nan 8.210 nan 0.000 0.443 19 E N 0.667 120.684 120.200 -0.304 0.000 2.250 19 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 19 E C 1.359 177.885 176.600 -0.124 0.000 0.986 19 E CA 0.588 56.875 56.400 -0.187 0.000 0.849 19 E CB 0.032 29.657 29.700 -0.125 0.000 0.797 19 E HN 0.212 nan 8.360 nan 0.000 0.482 20 D N 0.588 120.936 120.400 -0.087 0.000 2.097 20 D HA -0.131 4.508 4.640 -0.001 0.000 0.197 20 D C 1.476 177.811 176.300 0.058 0.000 0.984 20 D CA 0.827 54.835 54.000 0.012 0.000 0.826 20 D CB -0.402 40.451 40.800 0.089 0.000 0.973 20 D HN 0.189 nan 8.370 nan 0.000 0.460 21 F N 2.526 122.348 119.950 -0.213 0.000 2.046 21 F HA -0.161 4.365 4.527 -0.001 0.000 0.297 21 F C 2.166 177.889 175.800 -0.129 0.000 1.123 21 F CA 1.508 59.398 58.000 -0.183 0.000 1.199 21 F CB -0.622 38.134 39.000 -0.407 0.000 0.972 21 F HN -0.136 nan 8.300 nan 0.000 0.474 22 R N 0.333 120.572 120.500 -0.434 0.000 2.117 22 R HA -0.153 4.186 4.340 -0.001 0.000 0.243 22 R C 2.333 178.521 176.300 -0.186 0.000 1.143 22 R CA 1.545 57.400 56.100 -0.409 0.000 0.968 22 R CB -1.016 29.076 30.300 -0.347 0.000 0.863 22 R HN 0.381 nan 8.270 nan 0.000 0.444 23 A N 0.726 123.489 122.820 -0.095 0.000 2.014 23 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 23 A C 2.225 179.836 177.584 0.045 0.000 1.163 23 A CA 1.700 53.724 52.037 -0.022 0.000 0.652 23 A CB -0.531 18.466 19.000 -0.005 0.000 0.808 23 A HN 0.487 nan 8.150 nan 0.000 0.449 24 T N -2.217 112.383 114.554 0.077 0.000 3.067 24 T HA 0.260 4.609 4.350 -0.001 0.000 0.257 24 T C 0.603 175.382 174.700 0.132 0.000 1.105 24 T CA -0.180 61.992 62.100 0.120 0.000 1.104 24 T CB -0.580 68.379 68.868 0.152 0.000 0.925 24 T HN 0.189 nan 8.240 nan 0.000 0.498 25 L N 3.782 125.067 121.223 0.103 0.000 2.513 25 L HA 0.274 4.613 4.340 -0.001 0.000 0.272 25 L C -1.870 175.095 176.870 0.158 0.000 1.187 25 L CA -1.565 53.336 54.840 0.102 0.000 0.895 25 L CB 0.223 42.282 42.059 -0.001 0.000 1.147 25 L HN 0.224 nan 8.230 nan 0.000 0.483 26 P HA 0.325 nan 4.420 nan 0.000 0.282 26 P C -1.168 176.301 177.300 0.280 0.000 1.249 26 P CA -0.329 62.949 63.100 0.296 0.000 0.806 26 P CB 1.241 33.136 31.700 0.324 0.000 0.984 27 F N -1.392 118.463 119.950 -0.158 0.000 2.613 27 F HA 0.558 5.084 4.527 -0.001 0.000 0.314 27 F C 0.975 176.269 175.800 -0.844 0.000 1.075 27 F CA -1.128 56.548 58.000 -0.540 0.000 0.945 27 F CB 0.007 38.812 39.000 -0.326 0.000 1.310 27 F HN 0.101 nan 8.300 nan 0.000 0.467 28 S N 0.305 115.336 115.700 -1.115 0.000 2.349 28 S HA -0.021 4.449 4.470 -0.001 0.000 0.216 28 S C -0.050 174.334 174.600 -0.359 0.000 1.033 28 S CA 1.943 59.719 58.200 -0.707 0.000 1.021 28 S CB -0.808 62.242 63.200 -0.250 0.000 0.968 28 S HN 0.958 nan 8.310 nan 0.000 0.426 29 H N -1.428 117.540 119.070 -0.169 0.000 2.950 29 H HA 0.639 5.194 4.556 -0.001 0.000 0.272 29 H C -1.523 174.021 175.328 0.361 0.000 1.495 29 H CA -1.291 54.769 56.048 0.020 0.000 1.183 29 H CB 0.686 30.437 29.762 -0.019 0.000 1.867 29 H HN -0.150 nan 8.280 nan 0.000 0.597 30 K N 0.878 121.457 120.400 0.298 0.000 2.182 30 K HA 0.524 4.843 4.320 -0.001 0.000 0.262 30 K C -1.103 175.554 176.600 0.095 0.000 0.957 30 K CA -1.065 55.294 56.287 0.121 0.000 0.842 30 K CB 2.937 35.504 32.500 0.111 0.000 1.099 30 K HN 0.289 nan 8.250 nan 0.000 0.438 31 V N 4.171 124.087 119.914 0.004 0.000 2.370 31 V HA 0.102 4.221 4.120 -0.001 0.000 0.279 31 V C -0.500 175.617 176.094 0.038 0.000 1.029 31 V CA -0.495 61.784 62.300 -0.035 0.000 0.870 31 V CB -0.040 31.797 31.823 0.023 0.000 0.984 31 V HN 0.739 nan 8.190 nan 0.000 0.451 32 Y N 3.787 124.103 120.300 0.026 0.000 3.389 32 Y HA -0.271 4.279 4.550 -0.001 0.000 0.213 32 Y C 0.986 176.890 175.900 0.007 0.000 1.272 32 Y CA 0.995 59.106 58.100 0.019 0.000 1.444 32 Y CB -2.152 36.325 38.460 0.029 0.000 1.445 32 Y HN 1.012 nan 8.280 nan 0.000 0.583 33 D N -2.668 117.795 120.400 0.106 0.000 2.792 33 D HA -0.227 4.413 4.640 -0.001 0.000 0.192 33 D C -0.165 176.125 176.300 -0.016 0.000 1.007 33 D CA 1.614 55.643 54.000 0.048 0.000 1.020 33 D CB -1.174 39.662 40.800 0.060 0.000 1.089 33 D HN 0.542 nan 8.370 nan 0.000 0.438 34 I N 1.206 121.768 120.570 -0.014 0.000 2.339 34 I HA 0.335 4.504 4.170 -0.001 0.000 0.290 34 I C -2.193 173.811 176.117 -0.188 0.000 0.994 34 I CA -2.157 59.087 61.300 -0.093 0.000 1.191 34 I CB 1.505 39.485 38.000 -0.033 0.000 1.343 34 I HN -0.286 nan 8.210 nan 0.000 0.458 35 P HA 0.027 nan 4.420 nan 0.000 0.265 35 P C -0.642 176.484 177.300 -0.290 0.000 1.222 35 P CA -0.225 62.511 63.100 -0.607 0.000 0.767 35 P CB 0.856 31.813 31.700 -1.239 0.000 0.801 36 L N 5.528 126.639 121.223 -0.186 0.000 2.281 36 L HA 0.226 4.566 4.340 -0.001 0.000 0.285 36 L C -0.197 176.554 176.870 -0.198 0.000 1.074 36 L CA -0.355 54.355 54.840 -0.217 0.000 0.817 36 L CB 0.045 41.908 42.059 -0.328 0.000 1.168 36 L HN 0.220 nan 8.230 nan 0.000 0.434 37 L N 4.981 126.100 121.223 -0.174 0.000 2.436 37 L HA 0.178 4.517 4.340 -0.001 0.000 0.265 37 L C -0.406 176.356 176.870 -0.179 0.000 1.168 37 L CA -0.443 54.315 54.840 -0.137 0.000 0.815 37 L CB 0.142 42.162 42.059 -0.065 0.000 1.109 37 L HN 0.459 nan 8.230 nan 0.000 0.462 38 Y N 0.993 121.280 120.300 -0.021 0.000 2.717 38 Y HA -0.132 4.418 4.550 -0.001 0.000 0.330 38 Y C 1.413 177.271 175.900 -0.069 0.000 1.217 38 Y CA 0.621 58.695 58.100 -0.042 0.000 1.506 38 Y CB 0.850 39.284 38.460 -0.044 0.000 1.268 38 Y HN 0.628 nan 8.280 nan 0.000 0.561 39 S N 1.287 117.062 115.700 0.125 0.000 2.388 39 S HA -0.035 4.434 4.470 -0.001 0.000 0.223 39 S C 0.679 175.288 174.600 0.016 0.000 1.034 39 S CA 1.089 59.300 58.200 0.019 0.000 0.963 39 S CB 0.045 63.240 63.200 -0.009 0.000 0.827 39 S HN 0.731 nan 8.310 nan 0.000 0.481 40 T N 0.671 115.250 114.554 0.041 0.000 2.921 40 T HA 0.648 4.997 4.350 -0.001 0.000 0.297 40 T C -1.306 173.364 174.700 -0.051 0.000 1.013 40 T CA -0.667 61.428 62.100 -0.008 0.000 0.990 40 T CB 1.087 69.947 68.868 -0.012 0.000 1.023 40 T HN 0.295 nan 8.240 nan 0.000 0.447 41 I N 2.821 123.330 120.570 -0.100 0.000 2.894 41 I HA 0.571 4.740 4.170 -0.001 0.000 0.302 41 I C -0.003 176.020 176.117 -0.156 0.000 1.188 41 I CA -0.767 60.415 61.300 -0.198 0.000 1.014 41 I CB 2.282 40.153 38.000 -0.215 0.000 1.242 41 I HN 0.687 nan 8.210 nan 0.000 0.430 42 S N 3.358 118.953 115.700 -0.175 0.000 2.563 42 S HA -0.049 4.420 4.470 -0.001 0.000 0.294 42 S C 0.705 175.254 174.600 -0.086 0.000 1.279 42 S CA 0.255 58.387 58.200 -0.114 0.000 1.069 42 S CB 0.403 63.533 63.200 -0.116 0.000 0.828 42 S HN 0.714 nan 8.310 nan 0.000 0.497 43 D N 2.703 123.079 120.400 -0.040 0.000 2.158 43 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 43 D C 2.014 178.326 176.300 0.021 0.000 0.995 43 D CA 1.974 55.977 54.000 0.006 0.000 0.846 43 D CB -0.159 40.664 40.800 0.039 0.000 0.941 43 D HN 0.670 nan 8.370 nan 0.000 0.456 44 S N -1.077 114.622 115.700 -0.001 0.000 2.522 44 S HA 0.061 4.530 4.470 -0.001 0.000 0.227 44 S C 1.627 176.224 174.600 -0.005 0.000 0.986 44 S CA 0.187 58.392 58.200 0.009 0.000 0.929 44 S CB 0.233 63.432 63.200 -0.001 0.000 0.769 44 S HN 0.082 nan 8.310 nan 0.000 0.529 45 R N -0.059 120.415 120.500 -0.043 0.000 2.543 45 R HA 0.385 4.724 4.340 -0.001 0.000 0.323 45 R C 1.889 178.125 176.300 -0.107 0.000 1.002 45 R CA -0.357 55.709 56.100 -0.056 0.000 1.106 45 R CB 0.120 30.372 30.300 -0.079 0.000 1.280 45 R HN 0.055 nan 8.270 nan 0.000 0.549 46 R N -0.027 120.374 120.500 -0.165 0.000 2.066 46 R HA 0.048 4.387 4.340 -0.001 0.000 0.232 46 R C -0.326 175.595 176.300 -0.631 0.000 1.131 46 R CA 1.346 57.183 56.100 -0.439 0.000 0.955 46 R CB 0.112 30.078 30.300 -0.558 0.000 0.851 46 R HN -0.029 nan 8.270 nan 0.000 0.432 47 F N 0.118 120.081 119.950 0.021 0.000 2.507 47 F HA 0.417 4.943 4.527 -0.001 0.000 0.325 47 F C 0.430 176.244 175.800 0.022 0.000 1.116 47 F CA -1.258 56.755 58.000 0.020 0.000 0.930 47 F CB 1.355 40.340 39.000 -0.024 0.000 1.146 47 F HN -0.111 nan 8.300 nan 0.000 0.447 48 I N 0.842 121.535 120.570 0.204 0.000 2.863 48 I HA 0.778 4.947 4.170 -0.001 0.000 0.311 48 I C -1.678 174.523 176.117 0.140 0.000 1.026 48 I CA -1.157 60.237 61.300 0.156 0.000 1.077 48 I CB 2.003 40.097 38.000 0.156 0.000 1.262 48 I HN 0.286 nan 8.210 nan 0.000 0.461 49 L N 4.627 125.913 121.223 0.106 0.000 2.343 49 L HA 0.516 4.855 4.340 -0.001 0.000 0.278 49 L C -0.460 176.461 176.870 0.085 0.000 0.996 49 L CA -0.366 54.537 54.840 0.104 0.000 0.831 49 L CB 1.628 43.747 42.059 0.100 0.000 1.232 49 L HN 0.536 nan 8.230 nan 0.000 0.413 50 L N 2.886 124.144 121.223 0.058 0.000 2.349 50 L HA 0.369 4.708 4.340 -0.001 0.000 0.275 50 L C 0.164 177.070 176.870 0.059 0.000 1.115 50 L CA -0.407 54.457 54.840 0.040 0.000 0.820 50 L CB 0.723 42.773 42.059 -0.016 0.000 1.135 50 L HN 0.588 nan 8.230 nan 0.000 0.445 51 N N 3.399 122.127 118.700 0.045 0.000 2.558 51 N HA 0.382 5.122 4.740 -0.001 0.000 0.242 51 N C -1.388 174.106 175.510 -0.027 0.000 0.979 51 N CA -0.403 52.666 53.050 0.032 0.000 0.931 51 N CB 0.629 39.146 38.487 0.049 0.000 1.122 51 N HN 0.307 nan 8.380 nan 0.000 0.508 52 L N 2.486 123.680 121.223 -0.049 0.000 2.296 52 L HA 0.544 4.884 4.340 -0.001 0.000 0.286 52 L C -0.011 176.774 176.870 -0.143 0.000 1.023 52 L CA -0.354 54.414 54.840 -0.121 0.000 0.812 52 L CB 1.485 43.477 42.059 -0.110 0.000 1.223 52 L HN 0.453 nan 8.230 nan 0.000 0.421 53 T N 1.439 115.866 114.554 -0.212 0.000 2.848 53 T HA 0.460 4.809 4.350 -0.001 0.000 0.285 53 T C 0.215 174.727 174.700 -0.312 0.000 0.995 53 T CA -0.641 61.331 62.100 -0.213 0.000 0.970 53 T CB 1.588 70.376 68.868 -0.134 0.000 0.976 53 T HN 0.684 nan 8.240 nan 0.000 0.441 54 S N 2.640 118.143 115.700 -0.328 0.000 2.617 54 S HA 0.121 4.590 4.470 -0.001 0.000 0.255 54 S C 1.055 175.405 174.600 -0.417 0.000 1.318 54 S CA -0.243 57.709 58.200 -0.413 0.000 0.978 54 S CB 0.032 63.024 63.200 -0.346 0.000 0.961 54 S HN 0.548 nan 8.310 nan 0.000 0.582 55 Y N 0.478 120.596 120.300 -0.303 0.000 2.139 55 Y HA -0.101 4.448 4.550 -0.001 0.000 0.282 55 Y C 2.641 178.162 175.900 -0.631 0.000 1.179 55 Y CA 1.272 59.156 58.100 -0.360 0.000 1.161 55 Y CB -1.306 37.002 38.460 -0.253 0.000 0.970 55 Y HN 0.800 nan 8.280 nan 0.000 0.511 56 A N -2.783 119.783 122.820 -0.423 0.000 2.308 56 A HA 0.285 4.605 4.320 -0.001 0.000 0.217 56 A C -0.097 177.131 177.584 -0.593 0.000 1.216 56 A CA 0.247 51.938 52.037 -0.576 0.000 0.864 56 A CB -0.452 18.425 19.000 -0.204 0.000 0.902 56 A HN 0.530 nan 8.150 nan 0.000 0.499 57 Y N -2.157 118.056 120.300 -0.145 0.000 4.885 57 Y HA -0.171 4.379 4.550 -0.001 0.000 0.283 57 Y C 0.058 175.766 175.900 -0.321 0.000 0.850 57 Y CA -0.263 57.727 58.100 -0.184 0.000 1.689 57 Y CB -2.327 36.062 38.460 -0.119 0.000 1.083 57 Y HN 0.434 nan 8.280 nan 0.000 0.478 58 E N 1.349 121.297 120.200 -0.420 0.000 2.493 58 E HA 0.335 4.685 4.350 -0.001 0.000 0.255 58 E C 0.123 176.357 176.600 -0.610 0.000 0.999 58 E CA 0.872 56.682 56.400 -0.984 0.000 0.934 58 E CB 0.413 29.342 29.700 -1.285 0.000 0.940 58 E HN 0.131 nan 8.360 nan 0.000 0.473 59 T N 4.011 118.302 114.554 -0.438 0.000 2.792 59 T HA 0.527 4.876 4.350 -0.001 0.000 0.280 59 T C -0.054 174.692 174.700 0.077 0.000 0.990 59 T CA -0.723 61.307 62.100 -0.116 0.000 0.960 59 T CB 0.234 69.081 68.868 -0.035 0.000 0.939 59 T HN 0.441 nan 8.240 nan 0.000 0.439 60 I N 0.024 120.629 120.570 0.059 0.000 2.474 60 I HA 0.787 4.956 4.170 -0.001 0.000 0.294 60 I C -0.130 176.044 176.117 0.094 0.000 1.005 60 I CA -0.698 60.684 61.300 0.138 0.000 1.113 60 I CB 2.070 40.150 38.000 0.134 0.000 1.289 60 I HN 0.461 nan 8.210 nan 0.000 0.436 61 S N 5.676 121.439 115.700 0.106 0.000 2.422 61 S HA 0.584 5.054 4.470 -0.001 0.000 0.298 61 S C -0.560 174.146 174.600 0.176 0.000 1.118 61 S CA -0.534 57.745 58.200 0.132 0.000 1.083 61 S CB 0.985 64.289 63.200 0.173 0.000 0.971 61 S HN 0.766 nan 8.310 nan 0.000 0.478 62 V N 3.949 123.984 119.914 0.201 0.000 2.680 62 V HA 0.962 5.081 4.120 -0.001 0.000 0.309 62 V C -0.330 175.915 176.094 0.253 0.000 1.052 62 V CA -0.679 61.761 62.300 0.234 0.000 0.908 62 V CB 1.449 33.354 31.823 0.136 0.000 1.001 62 V HN 1.019 nan 8.190 nan 0.000 0.431 63 A N 7.247 130.236 122.820 0.282 0.000 2.271 63 A HA 0.813 5.133 4.320 -0.001 0.000 0.317 63 A C -0.572 177.152 177.584 0.234 0.000 1.245 63 A CA -0.686 51.476 52.037 0.209 0.000 0.857 63 A CB 0.530 19.569 19.000 0.065 0.000 1.175 63 A HN 0.789 nan 8.150 nan 0.000 0.512 64 I N 2.361 123.087 120.570 0.259 0.000 2.359 64 I HA 0.197 4.367 4.170 -0.001 0.000 0.294 64 I C -0.151 176.198 176.117 0.386 0.000 0.987 64 I CA -0.424 61.052 61.300 0.294 0.000 1.225 64 I CB 1.578 39.712 38.000 0.224 0.000 1.366 64 I HN 0.619 nan 8.210 nan 0.000 0.466 65 D N 5.895 126.516 120.400 0.367 0.000 2.346 65 D HA 0.036 4.676 4.640 -0.001 0.000 0.260 65 D C 1.236 177.546 176.300 0.017 0.000 1.252 65 D CA -0.061 54.012 54.000 0.121 0.000 0.895 65 D CB 1.349 42.272 40.800 0.206 0.000 1.097 65 D HN 0.428 nan 8.370 nan 0.000 0.489 66 V N 1.972 121.838 119.914 -0.081 0.000 3.444 66 V HA -0.062 4.057 4.120 -0.001 0.000 0.271 66 V C 1.579 177.676 176.094 0.004 0.000 1.188 66 V CA 0.992 63.299 62.300 0.012 0.000 1.168 66 V CB -0.539 31.296 31.823 0.020 0.000 0.810 66 V HN 0.393 nan 8.190 nan 0.000 0.500 67 T N 2.569 117.087 114.554 -0.060 0.000 3.067 67 T HA 0.087 4.436 4.350 -0.001 0.000 0.257 67 T C 1.156 175.817 174.700 -0.065 0.000 1.105 67 T CA 1.332 63.399 62.100 -0.054 0.000 1.104 67 T CB -0.403 68.407 68.868 -0.097 0.000 0.925 67 T HN 0.990 nan 8.240 nan 0.000 0.498 68 N N -0.565 118.090 118.700 -0.074 0.000 2.036 68 N HA 0.076 4.816 4.740 -0.001 0.000 0.224 68 N C 0.230 175.750 175.510 0.017 0.000 1.381 68 N CA -0.032 52.964 53.050 -0.091 0.000 0.746 68 N CB 0.597 38.738 38.487 -0.577 0.000 1.213 68 N HN 0.076 nan 8.380 nan 0.000 0.524 69 V N -0.420 119.549 119.914 0.092 0.000 3.292 69 V HA -0.307 3.812 4.120 -0.001 0.000 0.184 69 V C -0.318 175.953 176.094 0.295 0.000 0.459 69 V CA 1.238 63.648 62.300 0.183 0.000 1.088 69 V CB -3.050 28.811 31.823 0.065 0.000 1.239 69 V HN 0.383 nan 8.190 nan 0.000 1.148 70 Y N -0.364 119.983 120.300 0.079 0.000 2.411 70 Y HA 0.486 5.035 4.550 -0.001 0.000 0.333 70 Y C 0.634 176.610 175.900 0.127 0.000 1.186 70 Y CA -0.644 57.489 58.100 0.054 0.000 1.381 70 Y CB 1.215 39.708 38.460 0.055 0.000 1.273 70 Y HN 0.204 nan 8.280 nan 0.000 0.546 71 V N 5.735 125.805 119.914 0.260 0.000 2.408 71 V HA 0.245 4.364 4.120 -0.001 0.000 0.267 71 V C 0.464 176.765 176.094 0.344 0.000 1.047 71 V CA -0.292 62.173 62.300 0.275 0.000 0.937 71 V CB 0.504 32.470 31.823 0.239 0.000 0.999 71 V HN 0.724 nan 8.190 nan 0.000 0.472 72 V N 3.734 123.840 119.914 0.319 0.000 3.506 72 V HA 0.788 4.908 4.120 -0.001 0.000 0.263 72 V C 0.733 176.910 176.094 0.139 0.000 1.203 72 V CA 0.786 63.261 62.300 0.291 0.000 1.133 72 V CB -0.985 30.956 31.823 0.197 0.000 0.802 72 V HN 1.878 nan 8.190 nan 0.000 0.459 73 A N -0.300 122.552 122.820 0.054 0.000 2.481 73 A HA 0.688 5.008 4.320 -0.001 0.000 0.295 73 A C -1.348 176.223 177.584 -0.022 0.000 0.986 73 A CA -0.196 51.681 52.037 -0.268 0.000 0.617 73 A CB 0.438 18.866 19.000 -0.954 0.000 1.364 73 A HN 1.418 nan 8.150 nan 0.000 0.452 74 Y N -0.504 119.586 120.300 -0.350 0.000 2.655 74 Y HA 0.889 5.439 4.550 -0.001 0.000 0.336 74 Y C -0.705 174.762 175.900 -0.721 0.000 1.154 74 Y CA -0.826 57.046 58.100 -0.380 0.000 1.055 74 Y CB 1.240 39.596 38.460 -0.172 0.000 1.295 74 Y HN 1.024 nan 8.280 nan 0.000 0.465 75 R N 1.641 121.628 120.500 -0.856 0.000 2.561 75 R HA 0.573 4.912 4.340 -0.001 0.000 0.297 75 R C -1.769 174.350 176.300 -0.302 0.000 0.969 75 R CA -0.484 55.086 56.100 -0.884 0.000 0.879 75 R CB 2.105 31.701 30.300 -1.174 0.000 1.178 75 R HN 0.989 nan 8.270 nan 0.000 0.445 76 T N 3.092 117.480 114.554 -0.276 0.000 2.770 76 T HA 0.339 4.689 4.350 -0.001 0.000 0.283 76 T C 0.623 175.194 174.700 -0.215 0.000 0.988 76 T CA -0.285 61.751 62.100 -0.106 0.000 0.957 76 T CB 0.639 69.472 68.868 -0.057 0.000 0.930 76 T HN 0.914 nan 8.240 nan 0.000 0.443 77 R N 2.901 123.317 120.500 -0.141 0.000 2.875 77 R HA -0.241 4.098 4.340 -0.001 0.000 0.262 77 R C 0.301 176.533 176.300 -0.114 0.000 0.863 77 R CA 2.491 58.527 56.100 -0.106 0.000 0.670 77 R CB -1.204 28.995 30.300 -0.169 0.000 0.590 77 R HN 0.606 nan 8.270 nan 0.000 0.337 78 D N -0.884 119.422 120.400 -0.156 0.000 2.502 78 D HA 0.238 4.878 4.640 -0.001 0.000 0.232 78 D C -0.365 175.815 176.300 -0.200 0.000 1.137 78 D CA 0.300 54.217 54.000 -0.138 0.000 0.827 78 D CB 0.934 41.673 40.800 -0.101 0.000 1.141 78 D HN 0.010 nan 8.370 nan 0.000 0.517 79 V N 1.164 120.907 119.914 -0.284 0.000 2.713 79 V HA 0.569 4.688 4.120 -0.001 0.000 0.307 79 V C 0.310 176.029 176.094 -0.626 0.000 1.052 79 V CA -0.698 61.331 62.300 -0.452 0.000 0.967 79 V CB 1.843 33.340 31.823 -0.543 0.000 1.019 79 V HN 0.124 nan 8.190 nan 0.000 0.459 80 S N 2.581 117.846 115.700 -0.726 0.000 2.536 80 S HA 0.789 5.258 4.470 -0.001 0.000 0.287 80 S C -1.548 172.536 174.600 -0.859 0.000 1.101 80 S CA -0.623 57.120 58.200 -0.763 0.000 0.950 80 S CB 1.439 64.409 63.200 -0.383 0.000 1.056 80 S HN 0.460 nan 8.310 nan 0.000 0.481 81 Y N 1.231 121.111 120.300 -0.701 0.000 2.446 81 Y HA 0.721 5.270 4.550 -0.001 0.000 0.345 81 Y C -0.853 174.704 175.900 -0.572 0.000 0.984 81 Y CA -1.040 56.738 58.100 -0.537 0.000 1.058 81 Y CB 1.708 39.741 38.460 -0.711 0.000 1.220 81 Y HN 0.702 nan 8.280 nan 0.000 0.455 82 F N 2.286 122.086 119.950 -0.251 0.000 2.539 82 F HA 0.435 4.961 4.527 -0.001 0.000 0.318 82 F C -0.778 174.915 175.800 -0.179 0.000 1.135 82 F CA -1.255 56.600 58.000 -0.242 0.000 0.915 82 F CB 0.925 39.725 39.000 -0.333 0.000 1.176 82 F HN 0.284 nan 8.300 nan 0.000 0.440 83 F N 2.813 122.810 119.950 0.078 0.000 2.629 83 F HA 0.026 4.552 4.527 -0.001 0.000 0.377 83 F C 1.102 176.977 175.800 0.125 0.000 1.101 83 F CA -0.037 58.010 58.000 0.078 0.000 1.301 83 F CB 0.383 39.446 39.000 0.105 0.000 1.062 83 F HN 0.332 nan 8.300 nan 0.000 0.583 84 K N 3.006 123.563 120.400 0.262 0.000 2.511 84 K HA -0.158 4.161 4.320 -0.001 0.000 0.277 84 K C 0.410 177.159 176.600 0.247 0.000 1.025 84 K CA 0.597 57.014 56.287 0.217 0.000 1.112 84 K CB 0.042 32.636 32.500 0.157 0.000 0.859 84 K HN 0.717 nan 8.250 nan 0.000 0.485 85 E N 0.774 121.118 120.200 0.241 0.000 2.957 85 E HA -0.180 4.169 4.350 -0.001 0.000 0.287 85 E C -0.826 175.937 176.600 0.271 0.000 0.976 85 E CA 0.883 57.415 56.400 0.220 0.000 0.907 85 E CB -1.223 28.573 29.700 0.159 0.000 1.456 85 E HN 0.527 nan 8.360 nan 0.000 0.421 86 S N 0.814 116.726 115.700 0.354 0.000 2.585 86 S HA 0.295 4.764 4.470 -0.001 0.000 0.273 86 S C -2.091 172.727 174.600 0.364 0.000 1.339 86 S CA -1.057 57.345 58.200 0.337 0.000 1.028 86 S CB 0.630 64.003 63.200 0.287 0.000 0.906 86 S HN 0.115 nan 8.310 nan 0.000 0.528 87 P HA 0.139 nan 4.420 nan 0.000 0.267 87 P C -2.322 175.178 177.300 0.333 0.000 1.200 87 P CA -1.174 62.107 63.100 0.302 0.000 0.772 87 P CB -0.059 31.850 31.700 0.348 0.000 0.855 88 P HA -0.179 nan 4.420 nan 0.000 0.215 88 P C 1.290 178.725 177.300 0.225 0.000 1.157 88 P CA 1.646 64.882 63.100 0.225 0.000 0.868 88 P CB -0.070 31.703 31.700 0.120 0.000 0.788 89 E N -0.430 119.903 120.200 0.221 0.000 2.219 89 E HA -0.184 4.166 4.350 -0.001 0.000 0.198 89 E C 2.000 178.694 176.600 0.156 0.000 0.998 89 E CA 1.482 58.021 56.400 0.231 0.000 0.818 89 E CB -0.996 28.907 29.700 0.338 0.000 0.741 89 E HN 0.209 nan 8.360 nan 0.000 0.477 90 A N 0.062 122.927 122.820 0.075 0.000 1.855 90 A HA -0.184 4.135 4.320 -0.001 0.000 0.215 90 A C 1.842 179.350 177.584 -0.126 0.000 1.191 90 A CA 1.347 53.218 52.037 -0.277 0.000 0.613 90 A CB -0.877 17.989 19.000 -0.224 0.000 0.829 90 A HN 0.316 nan 8.150 nan 0.000 0.442 91 Y N 0.319 120.543 120.300 -0.126 0.000 2.181 91 Y HA -0.191 4.358 4.550 -0.001 0.000 0.288 91 Y C 2.645 178.438 175.900 -0.178 0.000 1.146 91 Y CA 1.371 59.264 58.100 -0.344 0.000 1.164 91 Y CB -0.414 37.820 38.460 -0.377 0.000 0.982 91 Y HN 0.313 nan 8.280 nan 0.000 0.515 92 N N 0.727 119.471 118.700 0.074 0.000 2.007 92 N HA -0.217 4.522 4.740 -0.001 0.000 0.197 92 N C 1.932 177.447 175.510 0.008 0.000 1.050 92 N CA 2.229 55.300 53.050 0.035 0.000 0.856 92 N CB -0.370 38.150 38.487 0.055 0.000 1.050 92 N HN 0.532 nan 8.380 nan 0.000 0.423 93 I N -0.917 119.652 120.570 -0.003 0.000 3.081 93 I HA 0.061 4.231 4.170 -0.001 0.000 0.274 93 I C -0.154 175.904 176.117 -0.099 0.000 1.178 93 I CA 0.037 61.327 61.300 -0.017 0.000 1.460 93 I CB 0.177 38.209 38.000 0.053 0.000 1.137 93 I HN -0.140 nan 8.210 nan 0.000 0.443 94 L N 1.957 123.069 121.223 -0.185 0.000 2.417 94 L HA 0.233 4.573 4.340 -0.001 0.000 0.268 94 L C -0.173 176.583 176.870 -0.189 0.000 1.158 94 L CA 0.107 54.710 54.840 -0.396 0.000 0.819 94 L CB -0.315 41.439 42.059 -0.508 0.000 1.112 94 L HN 0.304 nan 8.230 nan 0.000 0.458 95 F N 0.700 120.656 119.950 0.011 0.000 3.004 95 F HA -0.283 4.243 4.527 -0.001 0.000 0.264 95 F C 0.932 176.737 175.800 0.007 0.000 0.979 95 F CA 0.417 58.419 58.000 0.004 0.000 0.896 95 F CB -1.682 37.314 39.000 -0.005 0.000 0.813 95 F HN 0.449 nan 8.300 nan 0.000 0.804 96 K N 0.519 120.970 120.400 0.085 0.000 2.349 96 K HA 0.462 4.781 4.320 -0.001 0.000 0.288 96 K C 1.162 177.791 176.600 0.047 0.000 1.058 96 K CA 0.643 56.960 56.287 0.050 0.000 0.953 96 K CB 0.628 33.137 32.500 0.015 0.000 0.997 96 K HN 0.569 nan 8.250 nan 0.000 0.477 97 G N 1.881 110.700 108.800 0.031 0.000 2.227 97 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.168 97 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.168 97 G C 0.083 174.982 174.900 -0.002 0.000 1.006 97 G CA -0.353 44.756 45.100 0.015 0.000 0.684 97 G HN 0.562 nan 8.290 nan 0.000 0.489 98 T N 0.526 115.083 114.554 0.004 0.000 2.823 98 T HA 0.538 4.887 4.350 -0.001 0.000 0.279 98 T C 0.589 175.244 174.700 -0.075 0.000 0.998 98 T CA -0.399 61.676 62.100 -0.041 0.000 0.994 98 T CB 0.935 69.789 68.868 -0.023 0.000 0.960 98 T HN 0.550 nan 8.240 nan 0.000 0.448 99 R N 4.083 124.510 120.500 -0.121 0.000 2.586 99 R HA 0.058 4.398 4.340 -0.001 0.000 0.346 99 R C -0.498 175.678 176.300 -0.207 0.000 1.044 99 R CA 0.133 56.144 56.100 -0.148 0.000 1.004 99 R CB -0.238 29.967 30.300 -0.158 0.000 0.968 99 R HN 0.352 nan 8.270 nan 0.000 0.438 100 K N 4.841 125.156 120.400 -0.142 0.000 2.378 100 K HA 0.184 4.503 4.320 -0.001 0.000 0.288 100 K C -0.353 176.151 176.600 -0.160 0.000 1.057 100 K CA 0.164 56.378 56.287 -0.121 0.000 0.971 100 K CB 0.738 33.159 32.500 -0.132 0.000 0.975 100 K HN 0.527 nan 8.250 nan 0.000 0.475 101 I N 2.594 123.022 120.570 -0.237 0.000 2.404 101 I HA 0.169 4.338 4.170 -0.001 0.000 0.293 101 I C -0.006 176.095 176.117 -0.025 0.000 0.992 101 I CA -0.742 60.446 61.300 -0.187 0.000 1.149 101 I CB 2.112 39.904 38.000 -0.347 0.000 1.315 101 I HN 0.472 nan 8.210 nan 0.000 0.446 102 T N 6.691 121.264 114.554 0.032 0.000 2.771 102 T HA 0.351 4.701 4.350 -0.001 0.000 0.291 102 T C -0.088 174.610 174.700 -0.003 0.000 0.954 102 T CA -0.460 61.694 62.100 0.090 0.000 1.045 102 T CB 0.693 69.645 68.868 0.141 0.000 0.917 102 T HN 0.099 nan 8.240 nan 0.000 0.484 103 L N 7.137 128.303 121.223 -0.094 0.000 2.380 103 L HA 0.283 4.622 4.340 -0.001 0.000 0.273 103 L C -0.968 175.726 176.870 -0.293 0.000 1.138 103 L CA -1.983 52.660 54.840 -0.329 0.000 0.832 103 L CB 0.706 42.328 42.059 -0.727 0.000 1.124 103 L HN 0.396 nan 8.230 nan 0.000 0.454 104 P HA -0.121 nan 4.420 nan 0.000 0.223 104 P C -0.417 176.925 177.300 0.070 0.000 1.151 104 P CA 1.059 64.140 63.100 -0.033 0.000 0.787 104 P CB -0.077 31.659 31.700 0.061 0.000 0.788 105 Y N -0.548 119.850 120.300 0.163 0.000 2.403 105 Y HA 0.580 5.129 4.550 -0.001 0.000 0.323 105 Y C 0.986 177.066 175.900 0.300 0.000 1.226 105 Y CA -1.383 56.830 58.100 0.189 0.000 1.235 105 Y CB -0.468 38.098 38.460 0.177 0.000 1.248 105 Y HN -0.266 nan 8.280 nan 0.000 0.489 106 T N -2.070 112.735 114.554 0.417 0.000 2.824 106 T HA 0.422 4.771 4.350 -0.001 0.000 0.277 106 T C 1.057 175.804 174.700 0.078 0.000 0.975 106 T CA -0.330 61.938 62.100 0.280 0.000 0.966 106 T CB 1.021 69.955 68.868 0.110 0.000 1.054 106 T HN 0.999 nan 8.240 nan 0.000 0.533 107 G N 0.504 108.962 108.800 -0.570 0.000 3.233 107 G HA2 0.153 4.112 3.960 -0.001 0.000 0.227 107 G HA3 0.153 4.112 3.960 -0.001 0.000 0.227 107 G C 0.405 174.815 174.900 -0.816 0.000 1.175 107 G CA -0.503 43.690 45.100 -1.511 0.000 0.781 107 G HN 0.936 nan 8.290 nan 0.000 0.542 108 N N -1.349 117.072 118.700 -0.466 0.000 2.477 108 N HA 0.228 4.968 4.740 -0.001 0.000 0.284 108 N C 0.521 175.877 175.510 -0.256 0.000 1.182 108 N CA -1.154 51.627 53.050 -0.448 0.000 0.949 108 N CB 0.793 39.106 38.487 -0.289 0.000 1.204 108 N HN -0.069 nan 8.380 nan 0.000 0.526 109 Y N -0.161 120.064 120.300 -0.125 0.000 2.224 109 Y HA -0.038 4.511 4.550 -0.001 0.000 0.289 109 Y C 2.096 177.957 175.900 -0.065 0.000 1.146 109 Y CA 1.256 59.301 58.100 -0.092 0.000 1.182 109 Y CB -0.391 38.026 38.460 -0.071 0.000 0.983 109 Y HN 0.692 nan 8.280 nan 0.000 0.524 110 E N -0.278 119.988 120.200 0.110 0.000 2.204 110 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 110 E C 1.940 178.564 176.600 0.040 0.000 0.989 110 E CA 0.927 57.366 56.400 0.065 0.000 0.824 110 E CB -0.092 29.641 29.700 0.055 0.000 0.756 110 E HN 0.432 nan 8.360 nan 0.000 0.477 111 N N -0.698 118.018 118.700 0.027 0.000 2.333 111 N HA -0.074 4.665 4.740 -0.001 0.000 0.183 111 N C 1.476 176.978 175.510 -0.013 0.000 1.030 111 N CA 0.163 53.237 53.050 0.040 0.000 0.867 111 N CB 0.062 38.597 38.487 0.080 0.000 1.027 111 N HN 0.091 nan 8.380 nan 0.000 0.435 112 L N 2.464 123.661 121.223 -0.043 0.000 2.137 112 L HA -0.200 4.139 4.340 -0.001 0.000 0.213 112 L C 2.093 178.877 176.870 -0.143 0.000 1.085 112 L CA 1.663 56.418 54.840 -0.142 0.000 0.760 112 L CB -0.867 41.164 42.059 -0.047 0.000 0.893 112 L HN 0.253 nan 8.230 nan 0.000 0.434 113 Q N -2.134 117.635 119.800 -0.052 0.000 2.163 113 Q HA -0.119 4.220 4.340 -0.001 0.000 0.198 113 Q C 2.103 178.064 176.000 -0.065 0.000 0.954 113 Q CA 1.570 57.342 55.803 -0.051 0.000 0.851 113 Q CB 0.040 28.774 28.738 -0.006 0.000 0.928 113 Q HN 0.670 nan 8.270 nan 0.000 0.459 114 T N -0.983 113.546 114.554 -0.041 0.000 2.777 114 T HA -0.056 4.293 4.350 -0.001 0.000 0.266 114 T C 1.944 176.551 174.700 -0.154 0.000 1.040 114 T CA 1.091 63.185 62.100 -0.011 0.000 1.141 114 T CB -0.210 68.682 68.868 0.040 0.000 0.868 114 T HN 0.230 nan 8.240 nan 0.000 0.444 115 A N 1.733 124.421 122.820 -0.220 0.000 1.917 115 A HA 0.183 4.503 4.320 -0.001 0.000 0.219 115 A C 2.763 179.984 177.584 -0.605 0.000 1.182 115 A CA 2.295 54.104 52.037 -0.379 0.000 0.633 115 A CB -1.404 17.317 19.000 -0.465 0.000 0.819 115 A HN 0.912 nan 8.150 nan 0.000 0.448 116 A N -2.694 119.867 122.820 -0.432 0.000 2.072 116 A HA 0.218 4.537 4.320 -0.001 0.000 0.216 116 A C 0.890 178.330 177.584 -0.239 0.000 1.156 116 A CA 1.111 52.954 52.037 -0.322 0.000 0.701 116 A CB -0.558 18.332 19.000 -0.184 0.000 0.816 116 A HN 0.838 nan 8.150 nan 0.000 0.458 117 H N -2.104 116.938 119.070 -0.048 0.000 2.992 117 H HA -0.130 4.425 4.556 -0.001 0.000 0.266 117 H C -0.011 175.296 175.328 -0.034 0.000 1.200 117 H CA 1.164 57.192 56.048 -0.032 0.000 1.135 117 H CB -1.366 28.379 29.762 -0.027 0.000 1.282 117 H HN 0.484 nan 8.280 nan 0.000 0.351 118 K N 1.338 121.758 120.400 0.034 0.000 2.581 118 K HA 0.327 4.647 4.320 -0.001 0.000 0.249 118 K C 0.113 176.697 176.600 -0.027 0.000 0.966 118 K CA -0.669 55.619 56.287 0.001 0.000 0.811 118 K CB 1.736 34.226 32.500 -0.017 0.000 1.223 118 K HN 0.228 nan 8.250 nan 0.000 0.438 119 I N 0.995 121.548 120.570 -0.028 0.000 3.060 119 I HA 0.120 4.289 4.170 -0.001 0.000 0.285 119 I C 1.237 177.307 176.117 -0.078 0.000 1.190 119 I CA -0.258 61.012 61.300 -0.051 0.000 1.363 119 I CB 0.659 38.630 38.000 -0.047 0.000 1.396 119 I HN 0.736 nan 8.210 nan 0.000 0.607 120 R N 1.627 122.056 120.500 -0.118 0.000 2.307 120 R HA 0.035 4.374 4.340 -0.001 0.000 0.199 120 R C 0.971 177.188 176.300 -0.138 0.000 1.000 120 R CA 0.613 56.623 56.100 -0.149 0.000 1.023 120 R CB -0.339 29.814 30.300 -0.245 0.000 0.908 120 R HN 0.721 nan 8.270 nan 0.000 0.473 121 E N 1.342 121.475 120.200 -0.111 0.000 2.268 121 E HA -0.086 4.263 4.350 -0.001 0.000 0.195 121 E C 0.674 177.231 176.600 -0.072 0.000 0.995 121 E CA 0.887 57.237 56.400 -0.082 0.000 0.836 121 E CB 0.025 29.689 29.700 -0.060 0.000 0.763 121 E HN 0.454 nan 8.360 nan 0.000 0.491 122 N N 0.127 118.784 118.700 -0.073 0.000 2.401 122 N HA 0.198 4.937 4.740 -0.001 0.000 0.264 122 N C -1.079 174.385 175.510 -0.076 0.000 1.238 122 N CA -0.013 53.000 53.050 -0.062 0.000 0.889 122 N CB 0.453 38.914 38.487 -0.044 0.000 1.196 122 N HN -0.035 nan 8.380 nan 0.000 0.511 123 I N 0.410 120.916 120.570 -0.105 0.000 2.534 123 I HA 0.214 4.383 4.170 -0.001 0.000 0.288 123 I C -0.951 175.059 176.117 -0.179 0.000 1.077 123 I CA -0.920 60.307 61.300 -0.122 0.000 1.051 123 I CB 1.963 39.893 38.000 -0.117 0.000 1.234 123 I HN -0.081 nan 8.210 nan 0.000 0.425 124 D N 6.866 127.157 120.400 -0.181 0.000 2.389 124 D HA 0.411 5.050 4.640 -0.001 0.000 0.247 124 D C -0.199 175.884 176.300 -0.360 0.000 1.128 124 D CA 0.280 54.124 54.000 -0.261 0.000 0.884 124 D CB 1.357 42.049 40.800 -0.181 0.000 1.194 124 D HN 0.251 nan 8.370 nan 0.000 0.441 125 L N 0.742 121.566 121.223 -0.665 0.000 2.304 125 L HA 0.822 5.162 4.340 -0.001 0.000 0.268 125 L C 0.848 177.296 176.870 -0.704 0.000 1.010 125 L CA -0.831 53.522 54.840 -0.811 0.000 0.813 125 L CB 1.839 43.149 42.059 -1.247 0.000 1.315 125 L HN 0.564 nan 8.230 nan 0.000 0.445 126 G N -0.326 108.315 108.800 -0.265 0.000 2.339 126 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.381 126 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.381 126 G C -0.125 174.791 174.900 0.026 0.000 1.400 126 G CA -0.839 44.312 45.100 0.084 0.000 1.002 126 G HN 0.445 nan 8.290 nan 0.000 0.633 127 L N 0.159 121.420 121.223 0.064 0.000 2.141 127 L HA -0.017 4.322 4.340 -0.001 0.000 0.209 127 L C -0.178 176.715 176.870 0.037 0.000 1.094 127 L CA 1.805 56.669 54.840 0.040 0.000 0.763 127 L CB -1.251 40.873 42.059 0.109 0.000 0.908 127 L HN 0.356 nan 8.230 nan 0.000 0.437 128 P HA -0.150 nan 4.420 nan 0.000 0.215 128 P C 1.486 178.781 177.300 -0.008 0.000 1.157 128 P CA 1.694 64.868 63.100 0.125 0.000 0.868 128 P CB 0.047 31.830 31.700 0.139 0.000 0.788 129 A N -1.344 121.452 122.820 -0.040 0.000 2.168 129 A HA -0.084 4.235 4.320 -0.001 0.000 0.215 129 A C 2.121 179.644 177.584 -0.100 0.000 1.152 129 A CA 0.869 52.857 52.037 -0.082 0.000 0.716 129 A CB -1.460 17.464 19.000 -0.127 0.000 0.794 129 A HN 0.139 nan 8.150 nan 0.000 0.465 130 L N -1.311 119.850 121.223 -0.104 0.000 2.068 130 L HA -0.041 4.298 4.340 -0.001 0.000 0.204 130 L C 2.574 179.329 176.870 -0.192 0.000 1.076 130 L CA 1.437 56.211 54.840 -0.110 0.000 0.753 130 L CB -0.170 41.858 42.059 -0.053 0.000 0.910 130 L HN 0.401 nan 8.230 nan 0.000 0.439 131 S N -1.315 114.193 115.700 -0.319 0.000 2.603 131 S HA -0.060 4.409 4.470 -0.001 0.000 0.229 131 S C 1.666 176.097 174.600 -0.283 0.000 0.972 131 S CA 0.986 58.907 58.200 -0.465 0.000 0.935 131 S CB -0.014 62.550 63.200 -1.061 0.000 0.769 131 S HN 0.419 nan 8.310 nan 0.000 0.536 132 S N 0.145 115.742 115.700 -0.171 0.000 2.506 132 S HA 0.355 4.824 4.470 -0.001 0.000 0.219 132 S C 1.909 176.459 174.600 -0.083 0.000 1.031 132 S CA 0.340 58.484 58.200 -0.093 0.000 0.911 132 S CB 0.178 63.344 63.200 -0.057 0.000 0.812 132 S HN 0.552 nan 8.310 nan 0.000 0.497 133 A N 1.259 124.016 122.820 -0.104 0.000 2.119 133 A HA 0.194 4.514 4.320 -0.001 0.000 0.217 133 A C 1.802 179.313 177.584 -0.123 0.000 1.153 133 A CA 0.737 52.712 52.037 -0.103 0.000 0.692 133 A CB -0.495 18.445 19.000 -0.100 0.000 0.799 133 A HN 0.471 nan 8.150 nan 0.000 0.458 134 I N -1.191 119.300 120.570 -0.133 0.000 2.494 134 I HA -0.116 4.054 4.170 -0.001 0.000 0.250 134 I C 2.450 178.524 176.117 -0.071 0.000 1.112 134 I CA 1.320 62.537 61.300 -0.138 0.000 1.438 134 I CB -0.476 37.412 38.000 -0.187 0.000 1.111 134 I HN 0.178 nan 8.210 nan 0.000 0.431 135 T N 0.022 114.543 114.554 -0.056 0.000 2.708 135 T HA -0.207 4.143 4.350 -0.001 0.000 0.266 135 T C 1.964 176.781 174.700 0.195 0.000 1.037 135 T CA 2.227 64.364 62.100 0.063 0.000 1.146 135 T CB -0.579 68.340 68.868 0.085 0.000 0.865 135 T HN 0.499 nan 8.240 nan 0.000 0.435 136 T N 0.056 114.668 114.554 0.097 0.000 3.051 136 T HA 0.050 4.399 4.350 -0.001 0.000 0.269 136 T C 1.664 176.397 174.700 0.056 0.000 1.127 136 T CA 0.477 62.629 62.100 0.086 0.000 1.107 136 T CB -0.285 68.583 68.868 -0.001 0.000 0.898 136 T HN 0.065 nan 8.240 nan 0.000 0.517 137 L N -0.724 120.514 121.223 0.025 0.000 2.408 137 L HA 0.440 4.779 4.340 -0.001 0.000 0.215 137 L C 1.813 178.802 176.870 0.197 0.000 1.081 137 L CA 0.491 55.325 54.840 -0.009 0.000 0.840 137 L CB -0.869 40.982 42.059 -0.347 0.000 1.002 137 L HN 0.340 nan 8.230 nan 0.000 0.468 138 F N -0.716 119.209 119.950 -0.043 0.000 2.206 138 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 138 F C 0.839 176.557 175.800 -0.137 0.000 1.090 138 F CA 1.068 58.993 58.000 -0.125 0.000 1.323 138 F CB -0.017 38.771 39.000 -0.353 0.000 1.028 138 F HN 0.020 nan 8.300 nan 0.000 0.492 139 Y N 0.472 120.886 120.300 0.189 0.000 2.845 139 Y HA 0.156 4.706 4.550 -0.001 0.000 0.385 139 Y C -0.335 175.601 175.900 0.060 0.000 1.133 139 Y CA -1.517 56.630 58.100 0.079 0.000 1.660 139 Y CB -1.483 37.046 38.460 0.114 0.000 1.683 139 Y HN 0.012 nan 8.280 nan 0.000 0.503 140 Y N 2.257 122.590 120.300 0.054 0.000 2.993 140 Y HA -0.059 4.490 4.550 -0.001 0.000 0.340 140 Y C 0.225 176.112 175.900 -0.021 0.000 1.273 140 Y CA 0.416 58.487 58.100 -0.048 0.000 1.545 140 Y CB 0.333 38.639 38.460 -0.256 0.000 1.275 140 Y HN 0.595 nan 8.280 nan 0.000 0.617 141 N N 3.018 121.205 118.700 -0.855 0.000 2.446 141 N HA 0.469 5.208 4.740 -0.001 0.000 0.272 141 N C -0.469 174.547 175.510 -0.823 0.000 1.127 141 N CA 0.052 52.751 53.050 -0.584 0.000 0.896 141 N CB 1.322 39.666 38.487 -0.238 0.000 1.658 141 N HN 0.673 nan 8.380 nan 0.000 0.483 142 A N 1.775 124.318 122.820 -0.462 0.000 2.014 142 A HA -0.044 4.275 4.320 -0.001 0.000 0.218 142 A C 1.556 179.055 177.584 -0.141 0.000 1.163 142 A CA 1.214 53.096 52.037 -0.258 0.000 0.652 142 A CB -0.258 18.752 19.000 0.017 0.000 0.808 142 A HN 0.805 nan 8.150 nan 0.000 0.449 143 Q N -0.312 119.407 119.800 -0.134 0.000 2.212 143 Q HA -0.057 4.282 4.340 -0.001 0.000 0.199 143 Q C 2.358 178.294 176.000 -0.108 0.000 0.950 143 Q CA 1.536 57.293 55.803 -0.077 0.000 0.863 143 Q CB -0.041 28.673 28.738 -0.040 0.000 0.944 143 Q HN 0.786 nan 8.270 nan 0.000 0.465 144 S N -0.125 115.482 115.700 -0.154 0.000 2.439 144 S HA 0.127 4.596 4.470 -0.001 0.000 0.224 144 S C 2.124 176.634 174.600 -0.150 0.000 1.029 144 S CA 0.378 58.497 58.200 -0.134 0.000 0.946 144 S CB -0.099 63.031 63.200 -0.117 0.000 0.797 144 S HN 0.298 nan 8.310 nan 0.000 0.504 145 A N 3.481 126.171 122.820 -0.217 0.000 1.873 145 A HA 0.012 4.331 4.320 -0.001 0.000 0.218 145 A C 0.164 177.706 177.584 -0.069 0.000 1.193 145 A CA 1.900 53.849 52.037 -0.147 0.000 0.629 145 A CB -1.997 16.908 19.000 -0.158 0.000 0.826 145 A HN 0.568 nan 8.150 nan 0.000 0.447 146 P HA -0.168 nan 4.420 nan 0.000 0.216 146 P C 1.966 179.191 177.300 -0.124 0.000 1.150 146 P CA 2.071 65.058 63.100 -0.189 0.000 0.837 146 P CB -0.259 31.174 31.700 -0.445 0.000 0.786 147 S N -0.068 115.561 115.700 -0.119 0.000 2.368 147 S HA -0.137 4.332 4.470 -0.001 0.000 0.225 147 S C 2.155 176.714 174.600 -0.069 0.000 1.030 147 S CA 1.283 59.429 58.200 -0.090 0.000 0.999 147 S CB -1.551 61.598 63.200 -0.085 0.000 0.844 147 S HN 0.120 nan 8.310 nan 0.000 0.459 148 A N 1.588 124.364 122.820 -0.073 0.000 1.978 148 A HA 0.088 4.408 4.320 -0.001 0.000 0.220 148 A C 2.328 179.878 177.584 -0.056 0.000 1.170 148 A CA 1.507 53.500 52.037 -0.074 0.000 0.636 148 A CB -0.802 18.143 19.000 -0.090 0.000 0.810 148 A HN 0.583 nan 8.150 nan 0.000 0.448 149 L N -1.468 119.742 121.223 -0.021 0.000 2.068 149 L HA -0.091 4.248 4.340 -0.001 0.000 0.204 149 L C 2.362 179.276 176.870 0.073 0.000 1.076 149 L CA 0.435 55.302 54.840 0.045 0.000 0.753 149 L CB -0.398 41.765 42.059 0.174 0.000 0.910 149 L HN 0.294 nan 8.230 nan 0.000 0.439 150 L N -0.424 120.834 121.223 0.058 0.000 2.089 150 L HA -0.250 4.089 4.340 -0.001 0.000 0.213 150 L C 2.357 179.257 176.870 0.050 0.000 1.079 150 L CA 1.668 56.557 54.840 0.081 0.000 0.758 150 L CB -0.681 41.392 42.059 0.024 0.000 0.891 150 L HN 0.017 nan 8.230 nan 0.000 0.433 151 V N -1.291 118.620 119.914 -0.004 0.000 2.407 151 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 151 V C 2.393 178.491 176.094 0.007 0.000 1.041 151 V CA 1.158 63.439 62.300 -0.031 0.000 1.040 151 V CB -0.235 31.544 31.823 -0.072 0.000 0.671 151 V HN 0.381 nan 8.190 nan 0.000 0.455 152 L N 0.226 121.455 121.223 0.010 0.000 2.079 152 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 152 L C 2.346 179.269 176.870 0.089 0.000 1.081 152 L CA 2.495 57.354 54.840 0.030 0.000 0.752 152 L CB -0.216 41.833 42.059 -0.017 0.000 0.896 152 L HN 0.462 nan 8.230 nan 0.000 0.433 153 I N -1.366 119.266 120.570 0.102 0.000 2.500 153 I HA -0.277 3.892 4.170 -0.001 0.000 0.252 153 I C 2.287 178.499 176.117 0.158 0.000 1.142 153 I CA 1.035 62.410 61.300 0.124 0.000 1.451 153 I CB -0.070 37.974 38.000 0.073 0.000 1.093 153 I HN 0.344 nan 8.210 nan 0.000 0.430 154 Q N 0.672 120.563 119.800 0.152 0.000 2.123 154 Q HA -0.138 4.202 4.340 -0.001 0.000 0.199 154 Q C 2.164 178.268 176.000 0.172 0.000 0.966 154 Q CA 2.167 58.057 55.803 0.146 0.000 0.845 154 Q CB -0.260 28.519 28.738 0.070 0.000 0.907 154 Q HN 0.703 nan 8.270 nan 0.000 0.439 155 T N -2.090 112.562 114.554 0.162 0.000 3.055 155 T HA -0.067 4.282 4.350 -0.001 0.000 0.265 155 T C 1.837 176.760 174.700 0.372 0.000 1.111 155 T CA 1.282 63.526 62.100 0.240 0.000 1.118 155 T CB -0.167 68.802 68.868 0.168 0.000 0.909 155 T HN 0.395 nan 8.240 nan 0.000 0.501 156 T N -0.102 114.643 114.554 0.319 0.000 3.587 156 T HA 0.548 4.897 4.350 -0.001 0.000 0.221 156 T C 2.351 177.289 174.700 0.397 0.000 0.921 156 T CA 0.503 62.838 62.100 0.391 0.000 1.426 156 T CB -0.893 68.163 68.868 0.312 0.000 1.340 156 T HN 0.245 nan 8.240 nan 0.000 0.423 157 A N 1.762 124.791 122.820 0.348 0.000 1.908 157 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 157 A C 2.393 180.038 177.584 0.101 0.000 1.181 157 A CA 1.794 54.022 52.037 0.319 0.000 0.627 157 A CB -0.858 18.262 19.000 0.201 0.000 0.818 157 A HN 0.620 nan 8.150 nan 0.000 0.445 158 E N -0.304 119.964 120.200 0.113 0.000 2.107 158 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 158 E C 2.386 179.080 176.600 0.158 0.000 0.982 158 E CA 1.041 57.502 56.400 0.100 0.000 0.809 158 E CB -0.551 29.253 29.700 0.173 0.000 0.756 158 E HN 0.572 nan 8.360 nan 0.000 0.459 159 A N 1.807 124.740 122.820 0.190 0.000 1.883 159 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 159 A C 2.473 180.079 177.584 0.037 0.000 1.186 159 A CA 2.292 54.439 52.037 0.185 0.000 0.624 159 A CB -0.755 18.410 19.000 0.276 0.000 0.822 159 A HN 0.272 nan 8.150 nan 0.000 0.444 160 A N -0.437 122.345 122.820 -0.064 0.000 1.892 160 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 160 A C 2.227 179.651 177.584 -0.265 0.000 1.188 160 A CA 2.146 54.005 52.037 -0.296 0.000 0.631 160 A CB -0.489 18.118 19.000 -0.655 0.000 0.822 160 A HN 0.508 nan 8.150 nan 0.000 0.447 161 R N -2.247 118.093 120.500 -0.267 0.000 2.096 161 R HA 0.014 4.353 4.340 -0.001 0.000 0.235 161 R C -0.683 175.304 176.300 -0.522 0.000 1.127 161 R CA 1.004 56.836 56.100 -0.447 0.000 0.968 161 R CB -0.097 29.752 30.300 -0.751 0.000 0.861 161 R HN 0.471 nan 8.270 nan 0.000 0.440 162 F N -0.992 118.974 119.950 0.027 0.000 2.562 162 F HA 0.292 4.818 4.527 -0.001 0.000 0.319 162 F C 0.729 176.585 175.800 0.094 0.000 1.154 162 F CA -1.125 56.928 58.000 0.089 0.000 0.931 162 F CB 1.837 40.913 39.000 0.126 0.000 1.198 162 F HN -0.333 nan 8.300 nan 0.000 0.444 163 K N 1.832 122.395 120.400 0.272 0.000 2.103 163 K HA -0.237 4.082 4.320 -0.001 0.000 0.207 163 K C 1.805 178.558 176.600 0.256 0.000 1.048 163 K CA 1.664 58.071 56.287 0.199 0.000 0.930 163 K CB -0.221 32.364 32.500 0.142 0.000 0.716 163 K HN 0.717 nan 8.250 nan 0.000 0.444 164 Y N 1.340 121.743 120.300 0.172 0.000 2.102 164 Y HA -0.291 4.258 4.550 -0.001 0.000 0.280 164 Y C 1.652 177.641 175.900 0.149 0.000 1.178 164 Y CA 2.092 60.275 58.100 0.139 0.000 1.146 164 Y CB -0.130 38.346 38.460 0.027 0.000 0.968 164 Y HN 0.043 nan 8.280 nan 0.000 0.504 165 I N -0.083 120.629 120.570 0.237 0.000 2.353 165 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 165 I C 2.503 178.766 176.117 0.243 0.000 1.119 165 I CA 1.661 63.071 61.300 0.183 0.000 1.417 165 I CB -0.607 37.547 38.000 0.257 0.000 1.078 165 I HN 0.306 nan 8.210 nan 0.000 0.421 166 E N 1.827 122.171 120.200 0.238 0.000 2.110 166 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 166 E C 2.323 179.089 176.600 0.276 0.000 0.988 166 E CA 1.228 57.781 56.400 0.254 0.000 0.804 166 E CB 0.089 29.851 29.700 0.103 0.000 0.745 166 E HN 0.444 nan 8.360 nan 0.000 0.458 167 R N -0.684 119.917 120.500 0.167 0.000 2.062 167 R HA -0.030 4.309 4.340 -0.001 0.000 0.226 167 R C 2.568 178.879 176.300 0.019 0.000 1.125 167 R CA 1.191 57.345 56.100 0.089 0.000 0.966 167 R CB -0.368 29.951 30.300 0.031 0.000 0.861 167 R HN 0.396 nan 8.270 nan 0.000 0.433 168 H N -0.447 118.508 119.070 -0.191 0.000 2.321 168 H HA -0.167 4.388 4.556 -0.001 0.000 0.295 168 H C 2.133 177.331 175.328 -0.216 0.000 1.102 168 H CA 2.024 57.874 56.048 -0.330 0.000 1.266 168 H CB -0.065 29.390 29.762 -0.512 0.000 1.363 168 H HN 0.097 nan 8.280 nan 0.000 0.492 169 V N 0.887 120.905 119.914 0.174 0.000 2.871 169 V HA 0.005 4.125 4.120 -0.001 0.000 0.256 169 V C 2.407 178.553 176.094 0.086 0.000 1.082 169 V CA 1.343 63.809 62.300 0.278 0.000 1.105 169 V CB -0.599 31.379 31.823 0.258 0.000 0.713 169 V HN 0.437 nan 8.190 nan 0.000 0.473 170 A N -0.182 122.747 122.820 0.182 0.000 1.972 170 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 170 A C 2.293 179.922 177.584 0.076 0.000 1.169 170 A CA 1.982 54.163 52.037 0.240 0.000 0.635 170 A CB -0.474 18.698 19.000 0.288 0.000 0.810 170 A HN 0.595 nan 8.150 nan 0.000 0.446 171 K N -1.417 118.960 120.400 -0.039 0.000 2.031 171 K HA -0.065 4.255 4.320 -0.001 0.000 0.205 171 K C -0.168 176.282 176.600 -0.250 0.000 1.049 171 K CA 0.967 57.112 56.287 -0.236 0.000 0.939 171 K CB -0.166 32.015 32.500 -0.532 0.000 0.717 171 K HN 0.576 nan 8.250 nan 0.000 0.438 172 Y N 1.198 121.486 120.300 -0.019 0.000 2.735 172 Y HA 0.002 4.551 4.550 -0.001 0.000 0.354 172 Y C 1.150 177.096 175.900 0.076 0.000 1.288 172 Y CA -0.597 57.542 58.100 0.065 0.000 1.836 172 Y CB -0.050 38.539 38.460 0.215 0.000 1.920 172 Y HN -0.090 nan 8.280 nan 0.000 0.438 173 V N -1.605 118.390 119.914 0.135 0.000 3.129 173 V HA 0.131 4.250 4.120 -0.001 0.000 0.259 173 V C 1.410 177.583 176.094 0.132 0.000 1.116 173 V CA 1.548 63.926 62.300 0.130 0.000 1.127 173 V CB 0.173 32.061 31.823 0.108 0.000 0.742 173 V HN 0.474 nan 8.190 nan 0.000 0.474 174 A N -1.300 121.587 122.820 0.111 0.000 2.585 174 A HA 0.611 4.931 4.320 -0.001 0.000 0.266 174 A C 0.662 178.306 177.584 0.099 0.000 1.178 174 A CA 0.636 52.719 52.037 0.078 0.000 0.966 174 A CB 0.437 19.456 19.000 0.031 0.000 1.170 174 A HN 0.552 nan 8.150 nan 0.000 0.558 175 T N -0.991 113.665 114.554 0.169 0.000 2.739 175 T HA 0.487 4.837 4.350 -0.001 0.000 0.303 175 T C -1.860 173.000 174.700 0.266 0.000 1.389 175 T CA -0.546 61.674 62.100 0.200 0.000 1.001 175 T CB 1.182 70.185 68.868 0.225 0.000 1.436 175 T HN 0.359 nan 8.240 nan 0.000 0.500 176 N N -0.089 118.715 118.700 0.173 0.000 2.262 176 N HA 0.757 5.496 4.740 -0.001 0.000 0.295 176 N C -1.481 173.955 175.510 -0.123 0.000 1.161 176 N CA -0.830 52.230 53.050 0.016 0.000 0.767 176 N CB 1.633 40.076 38.487 -0.073 0.000 1.499 176 N HN 0.504 nan 8.380 nan 0.000 0.476 177 F N -1.090 118.551 119.950 -0.514 0.000 2.556 177 F HA 0.666 5.192 4.527 -0.001 0.000 0.327 177 F C -0.341 175.310 175.800 -0.247 0.000 1.059 177 F CA -1.175 56.520 58.000 -0.508 0.000 0.953 177 F CB 0.691 39.178 39.000 -0.855 0.000 1.227 177 F HN -0.088 nan 8.300 nan 0.000 0.478 178 K N 1.791 122.155 120.400 -0.060 0.000 2.249 178 K HA 0.360 4.680 4.320 -0.001 0.000 0.280 178 K C -2.594 174.050 176.600 0.072 0.000 1.033 178 K CA -1.743 54.501 56.287 -0.072 0.000 0.946 178 K CB 0.671 33.156 32.500 -0.025 0.000 1.005 178 K HN 0.404 nan 8.250 nan 0.000 0.469 179 P HA -0.061 nan 4.420 nan 0.000 0.263 179 P C 0.404 177.758 177.300 0.091 0.000 1.175 179 P CA 0.301 63.459 63.100 0.097 0.000 0.761 179 P CB 0.403 32.091 31.700 -0.020 0.000 0.794 180 N N 3.138 121.910 118.700 0.121 0.000 2.392 180 N HA 0.024 4.763 4.740 -0.001 0.000 0.177 180 N C 0.786 176.336 175.510 0.066 0.000 1.066 180 N CA 0.341 53.456 53.050 0.109 0.000 0.895 180 N CB -0.199 38.387 38.487 0.166 0.000 0.988 180 N HN 0.315 nan 8.380 nan 0.000 0.457 181 L N -3.398 117.845 121.223 0.034 0.000 1.725 181 L HA -0.114 4.226 4.340 -0.001 0.000 0.495 181 L C 1.163 178.028 176.870 -0.009 0.000 0.753 181 L CA 0.867 55.711 54.840 0.008 0.000 2.647 181 L CB -1.640 40.432 42.059 0.021 0.000 1.032 181 L HN 0.206 nan 8.230 nan 0.000 0.612 182 A N -0.607 122.209 122.820 -0.007 0.000 2.014 182 A HA 0.315 4.634 4.320 -0.001 0.000 0.210 182 A C 1.828 179.326 177.584 -0.143 0.000 1.188 182 A CA 0.937 52.913 52.037 -0.101 0.000 0.731 182 A CB -0.205 18.679 19.000 -0.192 0.000 0.858 182 A HN 0.361 nan 8.150 nan 0.000 0.464 183 I N 0.513 121.078 120.570 -0.008 0.000 2.208 183 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 183 I C 2.110 178.183 176.117 -0.074 0.000 1.097 183 I CA 1.014 62.310 61.300 -0.007 0.000 1.363 183 I CB -0.312 37.720 38.000 0.055 0.000 1.051 183 I HN 0.254 nan 8.210 nan 0.000 0.413 184 I N 0.131 120.659 120.570 -0.070 0.000 2.054 184 I HA -0.292 3.877 4.170 -0.001 0.000 0.231 184 I C 2.681 178.740 176.117 -0.097 0.000 1.052 184 I CA 1.373 62.615 61.300 -0.097 0.000 1.320 184 I CB -1.576 36.373 38.000 -0.086 0.000 1.063 184 I HN 0.194 nan 8.210 nan 0.000 0.393 185 S N 0.574 116.220 115.700 -0.089 0.000 2.490 185 S HA -0.298 4.171 4.470 -0.001 0.000 0.291 185 S C 1.994 176.516 174.600 -0.130 0.000 1.182 185 S CA 2.289 60.428 58.200 -0.101 0.000 1.215 185 S CB -0.579 62.550 63.200 -0.118 0.000 1.176 185 S HN 0.288 nan 8.310 nan 0.000 0.440 186 L N 1.514 122.591 121.223 -0.242 0.000 1.963 186 L HA -0.139 4.201 4.340 -0.001 0.000 0.220 186 L C 2.498 179.251 176.870 -0.196 0.000 1.076 186 L CA 2.260 56.825 54.840 -0.460 0.000 0.772 186 L CB -1.474 40.097 42.059 -0.814 0.000 0.892 186 L HN 0.468 nan 8.230 nan 0.000 0.435 187 E N -0.932 119.224 120.200 -0.073 0.000 2.097 187 E HA -0.247 4.102 4.350 -0.001 0.000 0.196 187 E C 1.842 178.578 176.600 0.227 0.000 1.000 187 E CA 1.362 57.849 56.400 0.144 0.000 0.804 187 E CB -0.133 29.596 29.700 0.048 0.000 0.740 187 E HN 0.501 nan 8.360 nan 0.000 0.454 188 N N 0.216 118.992 118.700 0.127 0.000 2.331 188 N HA -0.078 4.661 4.740 -0.001 0.000 0.180 188 N C 1.034 176.651 175.510 0.179 0.000 1.019 188 N CA 0.785 53.922 53.050 0.144 0.000 0.881 188 N CB 0.205 38.729 38.487 0.062 0.000 0.972 188 N HN 0.111 nan 8.380 nan 0.000 0.435 189 Q N -1.363 118.545 119.800 0.180 0.000 2.175 189 Q HA 0.080 4.419 4.340 -0.001 0.000 0.225 189 Q C 0.861 177.054 176.000 0.322 0.000 0.837 189 Q CA -0.353 55.559 55.803 0.182 0.000 1.032 189 Q CB -0.067 28.716 28.738 0.076 0.000 1.137 189 Q HN 0.407 nan 8.270 nan 0.000 0.483 190 W N 2.294 123.744 121.300 0.250 0.000 2.354 190 W HA -0.259 4.400 4.660 -0.001 0.000 0.315 190 W C 2.192 178.788 176.519 0.128 0.000 1.206 190 W CA 2.475 59.991 57.345 0.285 0.000 1.290 190 W CB -0.220 29.416 29.460 0.294 0.000 1.152 190 W HN 0.260 nan 8.180 nan 0.000 0.489 191 S N 0.796 116.664 115.700 0.282 0.000 2.406 191 S HA -0.388 4.081 4.470 -0.001 0.000 0.242 191 S C 1.936 176.488 174.600 -0.081 0.000 1.079 191 S CA 2.449 60.670 58.200 0.034 0.000 1.133 191 S CB -1.569 61.706 63.200 0.125 0.000 1.005 191 S HN 0.407 nan 8.310 nan 0.000 0.443 192 A N 1.074 123.894 122.820 -0.000 0.000 1.903 192 A HA 0.335 4.654 4.320 -0.001 0.000 0.213 192 A C 2.219 179.750 177.584 -0.088 0.000 1.185 192 A CA 0.953 52.968 52.037 -0.037 0.000 0.628 192 A CB -0.674 18.333 19.000 0.012 0.000 0.830 192 A HN 0.398 nan 8.150 nan 0.000 0.446 193 L N 0.313 121.527 121.223 -0.014 0.000 1.989 193 L HA -0.144 4.195 4.340 -0.001 0.000 0.211 193 L C 2.792 179.569 176.870 -0.154 0.000 1.071 193 L CA 2.362 57.197 54.840 -0.008 0.000 0.749 193 L CB -0.950 41.211 42.059 0.171 0.000 0.890 193 L HN 0.333 nan 8.230 nan 0.000 0.431 194 S N -0.948 114.588 115.700 -0.272 0.000 2.370 194 S HA -0.254 4.215 4.470 -0.001 0.000 0.226 194 S C 1.945 176.384 174.600 -0.267 0.000 1.033 194 S CA 1.454 59.423 58.200 -0.384 0.000 1.011 194 S CB -0.243 62.499 63.200 -0.764 0.000 0.852 194 S HN 0.362 nan 8.310 nan 0.000 0.457 195 K N 0.856 121.106 120.400 -0.251 0.000 2.001 195 K HA -0.178 4.141 4.320 -0.001 0.000 0.214 195 K C 2.313 178.829 176.600 -0.141 0.000 1.050 195 K CA 1.465 57.645 56.287 -0.178 0.000 0.934 195 K CB -0.106 32.303 32.500 -0.152 0.000 0.718 195 K HN 0.189 nan 8.250 nan 0.000 0.443 196 Q N 0.316 119.922 119.800 -0.323 0.000 2.123 196 Q HA -0.041 4.298 4.340 -0.001 0.000 0.199 196 Q C 2.219 177.875 176.000 -0.573 0.000 0.966 196 Q CA 1.027 56.471 55.803 -0.600 0.000 0.845 196 Q CB -0.048 27.959 28.738 -1.217 0.000 0.907 196 Q HN 0.467 nan 8.270 nan 0.000 0.439 197 I N 0.313 120.646 120.570 -0.395 0.000 2.315 197 I HA -0.290 3.879 4.170 -0.001 0.000 0.251 197 I C 2.113 178.294 176.117 0.105 0.000 1.125 197 I CA 1.128 62.408 61.300 -0.033 0.000 1.392 197 I CB -0.312 37.729 38.000 0.068 0.000 1.065 197 I HN 0.088 nan 8.210 nan 0.000 0.424 198 F N 1.398 121.291 119.950 -0.094 0.000 2.074 198 F HA -0.181 4.346 4.527 -0.001 0.000 0.293 198 F C 2.124 177.907 175.800 -0.028 0.000 1.116 198 F CA 1.474 59.441 58.000 -0.054 0.000 1.212 198 F CB -0.306 38.633 39.000 -0.102 0.000 0.998 198 F HN -0.158 nan 8.300 nan 0.000 0.471 199 L N 0.750 121.973 121.223 -0.000 0.000 2.261 199 L HA -0.156 4.183 4.340 -0.001 0.000 0.216 199 L C 2.560 179.397 176.870 -0.054 0.000 1.114 199 L CA 1.611 56.412 54.840 -0.064 0.000 0.777 199 L CB -1.622 40.436 42.059 -0.001 0.000 0.910 199 L HN 0.284 nan 8.230 nan 0.000 0.440 200 A N -1.428 121.399 122.820 0.013 0.000 2.121 200 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 200 A C 2.221 179.931 177.584 0.209 0.000 1.154 200 A CA 1.054 53.188 52.037 0.161 0.000 0.679 200 A CB -0.379 18.789 19.000 0.279 0.000 0.795 200 A HN 0.511 nan 8.150 nan 0.000 0.458 201 Q N -0.618 119.203 119.800 0.035 0.000 2.096 201 Q HA -0.271 4.068 4.340 -0.001 0.000 0.208 201 Q C 2.006 177.959 176.000 -0.077 0.000 0.993 201 Q CA 1.972 57.697 55.803 -0.129 0.000 0.862 201 Q CB -0.298 28.236 28.738 -0.340 0.000 0.915 201 Q HN 0.847 nan 8.270 nan 0.000 0.416 202 N N -0.159 118.490 118.700 -0.086 0.000 2.331 202 N HA -0.131 4.608 4.740 -0.001 0.000 0.180 202 N C -0.456 175.048 175.510 -0.010 0.000 1.019 202 N CA 0.675 53.688 53.050 -0.061 0.000 0.881 202 N CB 0.375 38.823 38.487 -0.066 0.000 0.972 202 N HN 0.159 nan 8.380 nan 0.000 0.435 203 Q N -1.447 118.369 119.800 0.026 0.000 3.244 203 Q HA 0.431 4.770 4.340 -0.001 0.000 0.249 203 Q C 0.480 176.523 176.000 0.072 0.000 0.951 203 Q CA -0.214 55.614 55.803 0.042 0.000 0.740 203 Q CB 1.071 29.833 28.738 0.040 0.000 1.334 203 Q HN 0.115 nan 8.270 nan 0.000 0.448 204 G N 0.920 109.768 108.800 0.079 0.000 2.674 204 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.236 204 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.236 204 G C 0.792 175.771 174.900 0.131 0.000 1.178 204 G CA 0.215 45.369 45.100 0.090 0.000 0.721 204 G HN 1.646 nan 8.290 nan 0.000 0.515 205 G N -1.067 107.811 108.800 0.130 0.000 2.731 205 G HA2 0.155 4.114 3.960 -0.001 0.000 0.219 205 G HA3 0.155 4.114 3.960 -0.001 0.000 0.219 205 G C -0.089 174.856 174.900 0.076 0.000 0.989 205 G CA 0.579 45.710 45.100 0.052 0.000 0.871 205 G HN 0.836 nan 8.290 nan 0.000 0.591 206 K N 0.406 120.886 120.400 0.132 0.000 2.110 206 K HA 0.693 5.012 4.320 -0.001 0.000 0.263 206 K C -0.592 176.224 176.600 0.361 0.000 0.975 206 K CA -0.808 55.575 56.287 0.160 0.000 0.895 206 K CB 1.223 33.780 32.500 0.096 0.000 1.060 206 K HN -0.039 nan 8.250 nan 0.000 0.448 207 F N 1.901 121.850 119.950 -0.002 0.000 2.396 207 F HA 0.256 4.783 4.527 -0.000 0.000 0.343 207 F C 1.763 177.568 175.800 0.008 0.000 1.104 207 F CA -1.079 56.925 58.000 0.006 0.000 1.161 207 F CB 1.045 40.044 39.000 -0.001 0.000 1.146 207 F HN 0.543 nan 8.300 nan 0.000 0.522 208 R N 1.612 122.195 120.500 0.137 0.000 2.062 208 R HA -0.079 4.260 4.340 -0.001 0.000 0.229 208 R C 0.036 176.389 176.300 0.087 0.000 1.128 208 R CA 1.035 57.184 56.100 0.082 0.000 0.960 208 R CB 0.007 30.328 30.300 0.035 0.000 0.855 208 R HN 0.732 nan 8.270 nan 0.000 0.432 209 N N 0.431 119.183 118.700 0.086 0.000 2.442 209 N HA 0.292 5.032 4.740 -0.001 0.000 0.274 209 N C -2.750 172.858 175.510 0.163 0.000 1.002 209 N CA -2.087 51.015 53.050 0.086 0.000 0.910 209 N CB 1.963 40.473 38.487 0.039 0.000 1.244 209 N HN -0.154 nan 8.380 nan 0.000 0.492 210 P HA 0.008 nan 4.420 nan 0.000 0.269 210 P C -0.982 176.414 177.300 0.159 0.000 1.215 210 P CA -0.297 62.920 63.100 0.194 0.000 0.780 210 P CB 0.750 32.492 31.700 0.071 0.000 0.898 211 V N 3.014 123.042 119.914 0.190 0.000 2.370 211 V HA 0.179 4.298 4.120 -0.001 0.000 0.283 211 V C -0.038 176.030 176.094 -0.044 0.000 1.023 211 V CA -0.298 62.059 62.300 0.096 0.000 0.857 211 V CB 1.218 33.145 31.823 0.173 0.000 0.985 211 V HN 0.499 nan 8.190 nan 0.000 0.443 212 D N 4.679 125.033 120.400 -0.077 0.000 2.304 212 D HA 0.573 5.213 4.640 -0.001 0.000 0.250 212 D C -0.257 175.887 176.300 -0.260 0.000 1.107 212 D CA 0.158 54.062 54.000 -0.160 0.000 0.885 212 D CB 1.031 41.776 40.800 -0.091 0.000 1.192 212 D HN 0.322 nan 8.370 nan 0.000 0.436 213 L N 2.050 122.971 121.223 -0.503 0.000 2.250 213 L HA 0.657 4.996 4.340 -0.001 0.000 0.252 213 L C -0.732 175.892 176.870 -0.411 0.000 1.054 213 L CA -1.072 53.421 54.840 -0.577 0.000 0.856 213 L CB 1.560 43.049 42.059 -0.949 0.000 1.443 213 L HN 0.281 nan 8.230 nan 0.000 0.427 214 I N 0.011 120.497 120.570 -0.139 0.000 2.802 214 I HA 0.307 4.476 4.170 -0.001 0.000 0.298 214 I C -0.823 175.416 176.117 0.203 0.000 1.176 214 I CA -0.553 60.803 61.300 0.094 0.000 1.025 214 I CB 2.814 40.824 38.000 0.016 0.000 1.243 214 I HN 0.442 nan 8.210 nan 0.000 0.424 215 K N 4.758 125.280 120.400 0.203 0.000 2.132 215 K HA 0.429 4.748 4.320 -0.001 0.000 0.241 215 K C -1.894 174.743 176.600 0.061 0.000 1.000 215 K CA -1.396 54.956 56.287 0.107 0.000 0.911 215 K CB 0.853 33.368 32.500 0.025 0.000 1.093 215 K HN 0.169 nan 8.250 nan 0.000 0.460 216 P HA -0.152 nan 4.420 nan 0.000 0.221 216 P C 0.662 177.997 177.300 0.058 0.000 1.145 216 P CA 1.247 64.395 63.100 0.080 0.000 0.795 216 P CB 0.119 31.892 31.700 0.121 0.000 0.775 217 T N -6.095 108.484 114.554 0.042 0.000 3.107 217 T HA 0.342 4.691 4.350 -0.001 0.000 0.249 217 T C 1.538 176.256 174.700 0.029 0.000 1.096 217 T CA 0.535 62.653 62.100 0.029 0.000 1.012 217 T CB -0.574 68.302 68.868 0.014 0.000 0.977 217 T HN 0.207 nan 8.240 nan 0.000 0.527 218 G N 1.000 109.822 108.800 0.037 0.000 2.175 218 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.244 218 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.244 218 G C -0.140 174.788 174.900 0.047 0.000 0.982 218 G CA -0.107 45.015 45.100 0.036 0.000 0.641 218 G HN 0.669 nan 8.290 nan 0.000 0.527 219 Q N 0.046 119.879 119.800 0.056 0.000 2.288 219 Q HA 0.591 4.930 4.340 -0.001 0.000 0.254 219 Q C 0.328 176.420 176.000 0.154 0.000 0.932 219 Q CA -0.170 55.675 55.803 0.069 0.000 0.902 219 Q CB 1.009 29.764 28.738 0.029 0.000 1.203 219 Q HN 0.326 nan 8.270 nan 0.000 0.415 220 R N 2.167 122.754 120.500 0.145 0.000 2.265 220 R HA 0.407 4.746 4.340 -0.001 0.000 0.319 220 R C -1.011 175.457 176.300 0.280 0.000 1.006 220 R CA -0.199 56.005 56.100 0.173 0.000 0.880 220 R CB 0.533 30.872 30.300 0.065 0.000 1.077 220 R HN 0.458 nan 8.270 nan 0.000 0.454 221 F N -0.435 119.497 119.950 -0.029 0.000 2.640 221 F HA 0.504 5.030 4.527 -0.002 0.000 0.324 221 F C -1.113 174.672 175.800 -0.026 0.000 1.077 221 F CA -1.557 56.425 58.000 -0.031 0.000 0.965 221 F CB 1.126 40.101 39.000 -0.042 0.000 1.351 221 F HN 0.394 nan 8.300 nan 0.000 0.487 222 Q N 1.487 121.253 119.800 -0.057 0.000 2.340 222 Q HA 0.647 4.986 4.340 -0.001 0.000 0.268 222 Q C -1.261 174.684 176.000 -0.091 0.000 1.031 222 Q CA -1.262 54.445 55.803 -0.159 0.000 0.804 222 Q CB 2.505 31.204 28.738 -0.064 0.000 1.286 222 Q HN 0.923 nan 8.270 nan 0.000 0.448 223 V N 1.689 121.512 119.914 -0.152 0.000 2.530 223 V HA 0.280 4.399 4.120 -0.001 0.000 0.282 223 V C 0.056 175.959 176.094 -0.318 0.000 1.048 223 V CA 1.049 63.255 62.300 -0.156 0.000 0.997 223 V CB 1.234 32.990 31.823 -0.111 0.000 0.987 223 V HN 1.079 nan 8.190 nan 0.000 0.477 224 T N 4.030 118.304 114.554 -0.466 0.000 2.986 224 T HA 0.374 4.723 4.350 -0.001 0.000 0.264 224 T C 0.494 174.738 174.700 -0.759 0.000 0.964 224 T CA 0.322 62.129 62.100 -0.488 0.000 0.895 224 T CB -0.323 68.431 68.868 -0.190 0.000 1.163 224 T HN 0.803 nan 8.240 nan 0.000 0.517 225 N N -0.871 117.329 118.700 -0.832 0.000 2.761 225 N HA 0.451 5.190 4.740 -0.001 0.000 0.283 225 N C 0.050 175.169 175.510 -0.652 0.000 1.377 225 N CA -0.451 52.232 53.050 -0.612 0.000 0.791 225 N CB 2.199 40.517 38.487 -0.283 0.000 1.540 225 N HN -0.106 nan 8.380 nan 0.000 0.539 226 V N 0.400 120.154 119.914 -0.266 0.000 3.623 226 V HA 0.043 4.162 4.120 -0.001 0.000 0.271 226 V C 0.234 176.205 176.094 -0.205 0.000 1.248 226 V CA 0.995 63.188 62.300 -0.178 0.000 1.156 226 V CB -0.660 30.943 31.823 -0.367 0.000 0.870 226 V HN 0.552 nan 8.190 nan 0.000 0.453 227 D N 0.445 120.726 120.400 -0.198 0.000 2.117 227 D HA -0.038 4.601 4.640 -0.001 0.000 0.198 227 D C 1.541 177.782 176.300 -0.099 0.000 0.982 227 D CA 0.865 54.784 54.000 -0.136 0.000 0.828 227 D CB -0.239 40.488 40.800 -0.122 0.000 0.967 227 D HN 0.484 nan 8.370 nan 0.000 0.464 228 S N 0.407 116.040 115.700 -0.112 0.000 2.587 228 S HA -0.128 4.342 4.470 -0.001 0.000 0.257 228 S C 1.136 175.728 174.600 -0.014 0.000 1.397 228 S CA 0.067 58.234 58.200 -0.055 0.000 0.983 228 S CB 0.421 63.593 63.200 -0.047 0.000 0.885 228 S HN 0.206 nan 8.310 nan 0.000 0.556 229 D N 0.006 120.414 120.400 0.013 0.000 2.305 229 D HA -0.049 4.590 4.640 -0.001 0.000 0.206 229 D C 1.936 178.275 176.300 0.065 0.000 0.974 229 D CA 0.747 54.765 54.000 0.030 0.000 0.871 229 D CB 0.062 40.875 40.800 0.022 0.000 0.947 229 D HN 0.369 nan 8.370 nan 0.000 0.516 230 V N -0.226 119.737 119.914 0.082 0.000 2.220 230 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 230 V C 2.572 178.756 176.094 0.150 0.000 1.049 230 V CA 1.572 63.947 62.300 0.124 0.000 1.003 230 V CB -1.480 30.421 31.823 0.130 0.000 0.634 230 V HN -0.015 nan 8.190 nan 0.000 0.444 231 V N -0.126 119.861 119.914 0.122 0.000 2.282 231 V HA -0.227 3.892 4.120 -0.001 0.000 0.249 231 V C 2.857 178.998 176.094 0.078 0.000 1.057 231 V CA 2.547 64.913 62.300 0.112 0.000 1.032 231 V CB -1.025 30.844 31.823 0.076 0.000 0.645 231 V HN 0.478 nan 8.190 nan 0.000 0.447 232 K N 0.444 120.874 120.400 0.050 0.000 2.005 232 K HA 0.024 4.344 4.320 -0.001 0.000 0.206 232 K C 2.143 178.776 176.600 0.055 0.000 1.044 232 K CA 1.584 57.894 56.287 0.038 0.000 0.942 232 K CB -0.850 31.660 32.500 0.016 0.000 0.727 232 K HN 0.506 nan 8.250 nan 0.000 0.439 233 G N -0.051 108.789 108.800 0.066 0.000 2.744 233 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.211 233 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.211 233 G C 1.281 176.250 174.900 0.115 0.000 1.146 233 G CA 0.110 45.256 45.100 0.077 0.000 0.787 233 G HN 0.330 nan 8.290 nan 0.000 0.534 234 N N -0.680 118.109 118.700 0.149 0.000 2.517 234 N HA 0.189 4.928 4.740 -0.001 0.000 0.202 234 N C 0.173 175.839 175.510 0.260 0.000 1.042 234 N CA -0.246 52.944 53.050 0.233 0.000 0.952 234 N CB 0.310 38.952 38.487 0.259 0.000 1.211 234 N HN 0.063 nan 8.380 nan 0.000 0.458 235 I N 2.236 122.947 120.570 0.235 0.000 2.322 235 I HA 0.132 4.301 4.170 -0.001 0.000 0.292 235 I C 0.300 176.425 176.117 0.014 0.000 1.060 235 I CA -0.189 61.200 61.300 0.150 0.000 1.309 235 I CB 1.271 39.379 38.000 0.180 0.000 1.415 235 I HN 0.075 nan 8.210 nan 0.000 0.492 236 K N 6.540 126.899 120.400 -0.068 0.000 2.358 236 K HA 0.455 4.775 4.320 -0.001 0.000 0.197 236 K C -0.088 176.423 176.600 -0.148 0.000 1.025 236 K CA 0.261 56.485 56.287 -0.105 0.000 1.104 236 K CB 0.649 33.074 32.500 -0.125 0.000 0.855 236 K HN 0.522 nan 8.250 nan 0.000 0.531 237 L N 0.452 121.610 121.223 -0.107 0.000 2.415 237 L HA 0.449 4.788 4.340 -0.001 0.000 0.256 237 L C -1.442 175.413 176.870 -0.026 0.000 1.010 237 L CA -1.233 53.568 54.840 -0.066 0.000 0.826 237 L CB 2.043 44.097 42.059 -0.009 0.000 1.405 237 L HN -0.246 nan 8.230 nan 0.000 0.410 238 L N 2.232 123.384 121.223 -0.119 0.000 2.406 238 L HA 0.406 4.745 4.340 -0.001 0.000 0.270 238 L C -0.352 176.272 176.870 -0.410 0.000 0.982 238 L CA -0.068 54.593 54.840 -0.298 0.000 0.843 238 L CB 1.796 43.737 42.059 -0.196 0.000 1.225 238 L HN 0.422 nan 8.230 nan 0.000 0.412 239 L N 5.694 126.405 121.223 -0.854 0.000 2.667 239 L HA -0.013 4.326 4.340 -0.001 0.000 0.278 239 L C 0.676 177.274 176.870 -0.452 0.000 1.217 239 L CA 0.317 54.705 54.840 -0.754 0.000 0.935 239 L CB 0.124 41.539 42.059 -1.073 0.000 1.193 239 L HN 0.868 nan 8.230 nan 0.000 0.493 240 N N 2.551 121.068 118.700 -0.304 0.000 2.237 240 N HA -0.144 4.595 4.740 -0.001 0.000 0.245 240 N C 0.819 176.095 175.510 -0.390 0.000 1.239 240 N CA 0.411 53.291 53.050 -0.284 0.000 0.842 240 N CB 0.484 38.866 38.487 -0.174 0.000 1.089 240 N HN 0.645 nan 8.380 nan 0.000 0.454 241 S N 2.003 117.395 115.700 -0.513 0.000 2.370 241 S HA -0.248 4.221 4.470 -0.001 0.000 0.226 241 S C 1.799 176.140 174.600 -0.433 0.000 1.033 241 S CA 1.029 58.761 58.200 -0.780 0.000 1.011 241 S CB -0.420 62.156 63.200 -1.039 0.000 0.852 241 S HN 0.734 nan 8.310 nan 0.000 0.457 242 R N 1.883 122.228 120.500 -0.259 0.000 2.097 242 R HA -0.153 4.187 4.340 -0.001 0.000 0.236 242 R C 2.392 178.604 176.300 -0.147 0.000 1.135 242 R CA 1.770 57.777 56.100 -0.155 0.000 0.934 242 R CB -0.716 29.526 30.300 -0.097 0.000 0.846 242 R HN 0.479 nan 8.270 nan 0.000 0.431 243 A N 0.115 122.841 122.820 -0.156 0.000 1.975 243 A HA -0.078 4.241 4.320 -0.001 0.000 0.215 243 A C 2.161 179.662 177.584 -0.139 0.000 1.170 243 A CA 1.323 53.289 52.037 -0.119 0.000 0.656 243 A CB -0.418 18.520 19.000 -0.103 0.000 0.821 243 A HN 0.629 nan 8.150 nan 0.000 0.449 244 S N -1.262 114.303 115.700 -0.225 0.000 2.383 244 S HA -0.129 4.340 4.470 -0.001 0.000 0.227 244 S C 1.665 176.157 174.600 -0.180 0.000 1.026 244 S CA 1.844 59.903 58.200 -0.236 0.000 0.981 244 S CB -1.148 61.843 63.200 -0.349 0.000 0.818 244 S HN 0.366 nan 8.310 nan 0.000 0.472 245 T N 1.590 116.025 114.554 -0.198 0.000 3.400 245 T HA 0.487 4.836 4.350 -0.001 0.000 0.254 245 T C 0.926 175.584 174.700 -0.070 0.000 1.153 245 T CA 0.902 62.930 62.100 -0.122 0.000 1.012 245 T CB -1.793 67.001 68.868 -0.123 0.000 0.994 245 T HN 0.994 nan 8.240 nan 0.000 0.555 246 A N 0.879 123.660 122.820 -0.064 0.000 5.351 246 A HA -0.218 4.101 4.320 -0.001 0.000 0.289 246 A C 1.020 178.590 177.584 -0.025 0.000 2.064 246 A CA 1.388 53.406 52.037 -0.032 0.000 0.716 246 A CB -1.453 17.535 19.000 -0.019 0.000 1.202 246 A HN 0.518 nan 8.150 nan 0.000 0.357 247 D N -3.207 117.186 120.400 -0.013 0.000 1.825 247 D HA 0.154 4.793 4.640 -0.001 0.000 0.468 247 D C 0.538 176.838 176.300 -0.001 0.000 1.150 247 D CA 0.692 54.688 54.000 -0.007 0.000 1.197 247 D CB -0.135 40.665 40.800 0.001 0.000 2.044 247 D HN 0.384 nan 8.370 nan 0.000 0.452 248 E N 1.988 122.189 120.200 0.002 0.000 2.351 248 E HA 0.268 4.617 4.350 -0.001 0.000 0.236 248 E C -0.477 176.125 176.600 0.004 0.000 1.341 248 E CA -0.063 56.340 56.400 0.005 0.000 1.579 248 E CB -0.527 29.177 29.700 0.008 0.000 1.393 248 E HN 0.184 nan 8.360 nan 0.000 0.438 249 N N 0.000 118.701 118.700 0.001 0.000 1.763 249 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 249 N CA 0.000 53.051 53.050 0.002 0.000 0.885 249 N CB 0.000 38.490 38.487 0.005 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667