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 2x5a_1_X DATA FIRST_RESID 1 DATA SEQUENCE MVRQYKIHTN LDGTDDKVWD VTNGKVRFYQ PSNLGLQSTN NIWQSNGIGV DATA SEQUENCE MGTRSITQPQ IEFKLETFGE SLEENYQLMK DFVNDILSKK FVTLEYQTEI DATA SEQUENCE FQVYADLALA DVTKTEGYGK NGTFSEKITF DIITKWYTYE NLTFDKIQNG DATA SEQUENCE KVIAGMSKIY GGTAPGNYKY IKGTSYTYYG ESDIDRLSRW DIKEEIFSFM DATA SEQUENCE GILYPKLPKT PAGVRFLDDI GNEYTAIVFK TEQVQDYILI NTDVNDETYQ DATA SEQUENCE GWKGTTALNL FPVMDFERYR TRIIEKGQME LINLSKAEFK IKRKADFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.235 176.300 -0.109 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 V N 2.838 122.695 119.914 -0.095 0.000 3.133 2 V HA 0.603 4.723 4.120 -0.000 0.000 0.305 2 V C 0.723 176.731 176.094 -0.142 0.000 1.084 2 V CA -0.755 61.489 62.300 -0.095 0.000 1.089 2 V CB 1.115 32.904 31.823 -0.057 0.000 1.073 2 V HN 0.833 nan 8.190 nan 0.000 0.477 3 R N 2.446 122.853 120.500 -0.154 0.000 2.491 3 R HA 0.180 4.520 4.340 -0.000 0.000 0.283 3 R C -0.898 175.270 176.300 -0.219 0.000 1.072 3 R CA -0.053 55.915 56.100 -0.221 0.000 1.048 3 R CB 0.649 30.834 30.300 -0.193 0.000 0.983 3 R HN 0.756 nan 8.270 nan 0.000 0.450 4 Q N 3.952 123.618 119.800 -0.224 0.000 2.330 4 Q HA 0.275 4.615 4.340 -0.000 0.000 0.269 4 Q C -1.294 174.660 176.000 -0.076 0.000 1.022 4 Q CA -0.652 55.065 55.803 -0.143 0.000 0.796 4 Q CB 1.882 30.561 28.738 -0.098 0.000 1.271 4 Q HN 0.461 nan 8.270 nan 0.000 0.450 5 Y N 1.198 121.503 120.300 0.009 0.000 2.328 5 Y HA 0.410 4.960 4.550 -0.000 0.000 0.337 5 Y C 0.036 175.884 175.900 -0.086 0.000 0.966 5 Y CA -0.597 57.501 58.100 -0.004 0.000 1.136 5 Y CB 1.484 39.921 38.460 -0.037 0.000 1.170 5 Y HN 0.269 nan 8.280 nan 0.000 0.470 6 K N 3.822 124.298 120.400 0.127 0.000 2.371 6 K HA 0.601 4.921 4.320 -0.000 0.000 0.251 6 K C -1.369 175.203 176.600 -0.047 0.000 0.934 6 K CA -0.765 55.507 56.287 -0.025 0.000 0.798 6 K CB 2.221 34.693 32.500 -0.047 0.000 1.204 6 K HN 0.409 nan 8.250 nan 0.000 0.427 7 I N 3.749 124.241 120.570 -0.129 0.000 2.355 7 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 7 I C -0.335 175.746 176.117 -0.059 0.000 0.999 7 I CA -0.453 60.824 61.300 -0.038 0.000 1.163 7 I CB 0.948 38.939 38.000 -0.015 0.000 1.316 7 I HN 0.552 nan 8.210 nan 0.000 0.454 8 H N 4.670 123.798 119.070 0.097 0.000 2.457 8 H HA 0.253 4.809 4.556 -0.000 0.000 0.335 8 H C 0.961 176.303 175.328 0.024 0.000 1.115 8 H CA -0.228 55.866 56.048 0.075 0.000 1.219 8 H CB 1.918 31.704 29.762 0.041 0.000 1.471 8 H HN 0.594 nan 8.280 nan 0.000 0.491 9 T N 0.670 115.302 114.554 0.130 0.000 2.643 9 T HA -0.163 4.187 4.350 -0.000 0.000 0.256 9 T C 0.802 175.455 174.700 -0.078 0.000 1.061 9 T CA 0.663 62.781 62.100 0.030 0.000 1.163 9 T CB -0.078 68.826 68.868 0.060 0.000 0.865 9 T HN 0.473 nan 8.240 nan 0.000 0.407 10 N N 0.285 118.948 118.700 -0.061 0.000 2.531 10 N HA 0.463 5.203 4.740 -0.000 0.000 0.268 10 N C -1.131 174.324 175.510 -0.092 0.000 1.023 10 N CA -0.528 52.438 53.050 -0.140 0.000 0.896 10 N CB 1.000 39.418 38.487 -0.115 0.000 1.233 10 N HN 0.402 nan 8.380 nan 0.000 0.512 11 L N 2.318 123.456 121.223 -0.142 0.000 2.468 11 L HA 0.277 4.617 4.340 -0.000 0.000 0.254 11 L C 0.094 176.840 176.870 -0.208 0.000 1.171 11 L CA 0.215 54.914 54.840 -0.235 0.000 0.809 11 L CB 0.457 42.268 42.059 -0.413 0.000 1.155 11 L HN 0.953 nan 8.230 nan 0.000 0.473 12 D N -0.789 119.452 120.400 -0.264 0.000 2.837 12 D HA -0.120 4.520 4.640 -0.000 0.000 0.230 12 D C -0.414 175.862 176.300 -0.040 0.000 1.152 12 D CA 0.924 54.864 54.000 -0.100 0.000 0.736 12 D CB -1.881 38.919 40.800 0.001 0.000 1.084 12 D HN 0.806 nan 8.370 nan 0.000 0.429 13 G N -2.278 106.489 108.800 -0.055 0.000 2.719 13 G HA2 0.517 4.476 3.960 -0.000 0.000 0.298 13 G HA3 0.517 4.476 3.960 -0.000 0.000 0.298 13 G C 0.886 175.772 174.900 -0.024 0.000 1.411 13 G CA -0.113 44.968 45.100 -0.030 0.000 0.991 13 G HN 0.409 nan 8.290 nan 0.000 0.509 14 T N -1.480 113.063 114.554 -0.019 0.000 2.833 14 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 14 T C 1.256 175.955 174.700 -0.003 0.000 1.054 14 T CA 1.891 63.980 62.100 -0.017 0.000 1.135 14 T CB -0.276 68.578 68.868 -0.024 0.000 0.869 14 T HN 0.545 nan 8.240 nan 0.000 0.466 15 D N 0.766 121.169 120.400 0.005 0.000 2.538 15 D HA 0.229 4.869 4.640 -0.000 0.000 0.234 15 D C -0.157 176.150 176.300 0.012 0.000 1.191 15 D CA -0.582 53.425 54.000 0.011 0.000 0.828 15 D CB -0.416 40.395 40.800 0.018 0.000 0.981 15 D HN 0.288 nan 8.370 nan 0.000 0.490 16 D N 1.083 121.491 120.400 0.013 0.000 2.382 16 D HA 0.190 4.830 4.640 -0.000 0.000 0.245 16 D C -0.566 175.757 176.300 0.038 0.000 1.120 16 D CA -0.134 53.888 54.000 0.036 0.000 0.890 16 D CB 0.810 41.643 40.800 0.055 0.000 1.201 16 D HN 0.087 nan 8.370 nan 0.000 0.433 17 K N 2.638 123.073 120.400 0.058 0.000 2.471 17 K HA 0.469 4.789 4.320 -0.000 0.000 0.252 17 K C -1.684 174.937 176.600 0.035 0.000 0.938 17 K CA -0.858 55.444 56.287 0.025 0.000 0.796 17 K CB 1.348 33.886 32.500 0.063 0.000 1.161 17 K HN 0.229 nan 8.250 nan 0.000 0.425 18 V N 3.846 123.706 119.914 -0.090 0.000 2.435 18 V HA 0.455 4.575 4.120 -0.000 0.000 0.290 18 V C -1.063 174.907 176.094 -0.207 0.000 1.030 18 V CA -0.779 61.423 62.300 -0.164 0.000 0.881 18 V CB 0.986 32.678 31.823 -0.218 0.000 0.983 18 V HN 0.706 nan 8.190 nan 0.000 0.445 19 W N 1.973 123.163 121.300 -0.182 0.000 2.417 19 W HA 0.446 5.106 4.660 -0.000 0.000 0.315 19 W C -0.025 176.351 176.519 -0.239 0.000 1.045 19 W CA -0.483 56.767 57.345 -0.157 0.000 1.221 19 W CB 1.238 30.674 29.460 -0.040 0.000 1.309 19 W HN 0.458 nan 8.180 nan 0.000 0.453 20 D N 2.948 123.319 120.400 -0.048 0.000 2.393 20 D HA 0.068 4.708 4.640 -0.000 0.000 0.232 20 D C 1.071 177.279 176.300 -0.152 0.000 1.192 20 D CA 0.073 54.011 54.000 -0.103 0.000 0.882 20 D CB 1.303 42.038 40.800 -0.108 0.000 1.038 20 D HN 0.316 nan 8.370 nan 0.000 0.499 21 V N 1.552 121.327 119.914 -0.233 0.000 3.306 21 V HA -0.024 4.096 4.120 -0.000 0.000 0.264 21 V C 1.695 177.663 176.094 -0.211 0.000 1.149 21 V CA 0.812 62.886 62.300 -0.376 0.000 1.143 21 V CB -0.413 30.865 31.823 -0.908 0.000 0.767 21 V HN 0.335 nan 8.190 nan 0.000 0.476 22 T N 0.979 115.462 114.554 -0.118 0.000 2.901 22 T HA 0.057 4.407 4.350 -0.000 0.000 0.252 22 T C 1.713 176.334 174.700 -0.132 0.000 1.035 22 T CA 1.492 63.528 62.100 -0.107 0.000 1.142 22 T CB -0.196 68.634 68.868 -0.064 0.000 0.869 22 T HN 0.516 nan 8.240 nan 0.000 0.442 23 N N 0.457 119.081 118.700 -0.126 0.000 2.463 23 N HA 0.176 4.916 4.740 -0.000 0.000 0.183 23 N C 1.282 176.702 175.510 -0.149 0.000 1.064 23 N CA 0.190 53.160 53.050 -0.133 0.000 0.879 23 N CB -0.026 38.398 38.487 -0.105 0.000 1.148 23 N HN 0.345 nan 8.380 nan 0.000 0.451 24 G N 1.427 110.152 108.800 -0.125 0.000 2.583 24 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.275 24 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.275 24 G C 1.025 175.895 174.900 -0.049 0.000 1.342 24 G CA -0.171 44.872 45.100 -0.095 0.000 1.030 24 G HN -0.039 nan 8.290 nan 0.000 0.520 25 K N -1.362 119.053 120.400 0.026 0.000 2.097 25 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 25 K C 0.883 177.625 176.600 0.238 0.000 1.050 25 K CA 0.440 56.818 56.287 0.151 0.000 0.938 25 K CB -0.302 32.273 32.500 0.124 0.000 0.718 25 K HN 0.120 nan 8.250 nan 0.000 0.442 26 V N 2.943 122.911 119.914 0.089 0.000 2.348 26 V HA 0.148 4.268 4.120 -0.000 0.000 0.270 26 V C -0.198 175.788 176.094 -0.179 0.000 1.037 26 V CA -0.401 61.838 62.300 -0.102 0.000 0.872 26 V CB 0.821 32.379 31.823 -0.442 0.000 1.002 26 V HN 0.156 nan 8.190 nan 0.000 0.464 27 R N 4.726 125.230 120.500 0.007 0.000 2.637 27 R HA 0.545 4.885 4.340 -0.000 0.000 0.291 27 R C -1.344 174.962 176.300 0.009 0.000 0.963 27 R CA -0.698 55.355 56.100 -0.079 0.000 0.901 27 R CB 2.040 32.331 30.300 -0.015 0.000 1.160 27 R HN 0.427 nan 8.270 nan 0.000 0.457 28 F N 2.436 122.192 119.950 -0.324 0.000 2.408 28 F HA 0.418 4.945 4.527 -0.000 0.000 0.344 28 F C -0.209 175.494 175.800 -0.162 0.000 1.112 28 F CA -0.952 56.919 58.000 -0.215 0.000 1.096 28 F CB 0.703 39.370 39.000 -0.554 0.000 1.129 28 F HN 0.359 nan 8.300 nan 0.000 0.486 29 Y N -0.363 120.213 120.300 0.461 0.000 2.581 29 Y HA 0.299 4.849 4.550 -0.000 0.000 0.345 29 Y C -0.222 175.881 175.900 0.338 0.000 1.036 29 Y CA -1.519 56.810 58.100 0.382 0.000 1.042 29 Y CB 1.348 39.970 38.460 0.269 0.000 1.289 29 Y HN 0.509 nan 8.280 nan 0.000 0.471 30 Q N 1.451 121.518 119.800 0.446 0.000 2.434 30 Q HA -0.176 4.164 4.340 -0.000 0.000 0.366 30 Q C -2.542 173.507 176.000 0.080 0.000 1.398 30 Q CA -0.241 55.703 55.803 0.236 0.000 1.074 30 Q CB -0.958 27.875 28.738 0.159 0.000 1.236 30 Q HN 0.219 nan 8.270 nan 0.000 0.329 31 P HA -0.078 nan 4.420 nan 0.000 0.268 31 P C 0.727 177.884 177.300 -0.239 0.000 1.204 31 P CA 0.525 63.362 63.100 -0.438 0.000 0.768 31 P CB 1.353 32.856 31.700 -0.328 0.000 0.842 32 S N 2.853 118.374 115.700 -0.299 0.000 2.354 32 S HA -0.152 4.318 4.470 -0.000 0.000 0.219 32 S C 0.790 175.341 174.600 -0.082 0.000 1.035 32 S CA 1.038 59.149 58.200 -0.148 0.000 1.037 32 S CB -0.615 62.496 63.200 -0.148 0.000 0.956 32 S HN 0.593 nan 8.310 nan 0.000 0.428 33 N N -0.565 118.080 118.700 -0.092 0.000 2.369 33 N HA 0.464 5.204 4.740 -0.000 0.000 0.287 33 N C -0.626 174.891 175.510 0.011 0.000 1.067 33 N CA -0.451 52.595 53.050 -0.007 0.000 0.888 33 N CB 1.680 40.173 38.487 0.011 0.000 1.616 33 N HN 0.245 nan 8.380 nan 0.000 0.482 34 L N 1.075 122.365 121.223 0.112 0.000 2.766 34 L HA 0.469 4.809 4.340 -0.000 0.000 0.242 34 L C 1.544 178.588 176.870 0.290 0.000 1.136 34 L CA -0.153 54.812 54.840 0.210 0.000 0.933 34 L CB 0.257 42.484 42.059 0.279 0.000 1.241 34 L HN 0.559 nan 8.230 nan 0.000 0.522 35 G N 0.850 109.834 108.800 0.307 0.000 2.580 35 G HA2 0.479 4.439 3.960 -0.000 0.000 0.225 35 G HA3 0.479 4.439 3.960 -0.000 0.000 0.225 35 G C -0.565 174.526 174.900 0.319 0.000 1.521 35 G CA -0.063 45.324 45.100 0.479 0.000 1.068 35 G HN 0.031 nan 8.290 nan 0.000 0.564 36 L N -3.762 117.605 121.223 0.240 0.000 2.540 36 L HA 0.668 5.008 4.340 -0.000 0.000 0.256 36 L C -1.010 175.902 176.870 0.070 0.000 1.001 36 L CA -1.095 53.825 54.840 0.133 0.000 0.843 36 L CB 1.699 43.853 42.059 0.157 0.000 1.436 36 L HN 0.479 nan 8.230 nan 0.000 0.410 37 Q N 0.194 120.018 119.800 0.039 0.000 2.342 37 Q HA 0.830 5.170 4.340 -0.000 0.000 0.267 37 Q C -0.951 175.059 176.000 0.016 0.000 1.038 37 Q CA -0.706 55.110 55.803 0.021 0.000 0.832 37 Q CB 2.336 31.082 28.738 0.013 0.000 1.323 37 Q HN 0.727 nan 8.270 nan 0.000 0.448 38 S N 0.799 116.505 115.700 0.011 0.000 2.571 38 S HA 0.483 4.953 4.470 -0.000 0.000 0.284 38 S C -1.278 173.327 174.600 0.008 0.000 1.128 38 S CA -0.537 57.668 58.200 0.009 0.000 0.970 38 S CB 1.645 64.851 63.200 0.009 0.000 1.039 38 S HN 0.533 nan 8.310 nan 0.000 0.485 39 T N 3.875 118.434 114.554 0.009 0.000 2.947 39 T HA 0.361 4.711 4.350 -0.000 0.000 0.337 39 T C 0.626 175.335 174.700 0.015 0.000 1.139 39 T CA -0.668 61.439 62.100 0.012 0.000 0.992 39 T CB -0.330 68.543 68.868 0.010 0.000 1.043 39 T HN 0.692 nan 8.240 nan 0.000 0.498 40 N N 4.208 122.920 118.700 0.019 0.000 2.467 40 N HA -0.036 4.704 4.740 -0.000 0.000 0.184 40 N C -0.012 175.520 175.510 0.037 0.000 1.106 40 N CA -0.020 53.044 53.050 0.023 0.000 0.892 40 N CB -0.009 38.489 38.487 0.019 0.000 0.969 40 N HN 0.678 nan 8.380 nan 0.000 0.454 41 N N 0.794 119.521 118.700 0.045 0.000 2.738 41 N HA -0.173 4.567 4.740 -0.000 0.000 0.249 41 N C -0.775 174.801 175.510 0.110 0.000 1.047 41 N CA 0.519 53.609 53.050 0.067 0.000 0.707 41 N CB -1.827 36.692 38.487 0.054 0.000 0.937 41 N HN 0.404 nan 8.380 nan 0.000 0.545 42 I N 1.079 121.706 120.570 0.095 0.000 2.322 42 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 42 I C 0.859 177.067 176.117 0.152 0.000 1.060 42 I CA -0.422 60.935 61.300 0.095 0.000 1.309 42 I CB 0.283 38.303 38.000 0.033 0.000 1.415 42 I HN 0.166 nan 8.210 nan 0.000 0.492 43 W N 7.758 129.056 121.300 -0.004 0.000 2.573 43 W HA 0.553 5.213 4.660 -0.000 0.000 0.326 43 W C -1.639 174.878 176.519 -0.003 0.000 1.049 43 W CA -0.884 56.459 57.345 -0.004 0.000 1.220 43 W CB 1.021 30.479 29.460 -0.004 0.000 1.373 43 W HN 0.480 nan 8.180 nan 0.000 0.507 44 Q N 3.175 122.666 119.800 -0.515 0.000 2.331 44 Q HA 0.318 4.658 4.340 -0.000 0.000 0.267 44 Q C -0.792 174.659 176.000 -0.915 0.000 1.006 44 Q CA -0.558 54.830 55.803 -0.691 0.000 0.818 44 Q CB 2.506 31.067 28.738 -0.297 0.000 1.276 44 Q HN 0.423 nan 8.270 nan 0.000 0.450 45 S N 2.425 117.559 115.700 -0.944 0.000 2.456 45 S HA 0.228 4.698 4.470 -0.000 0.000 0.316 45 S C -0.038 174.397 174.600 -0.275 0.000 1.089 45 S CA -0.360 57.481 58.200 -0.598 0.000 1.101 45 S CB 0.222 63.114 63.200 -0.514 0.000 0.995 45 S HN 0.830 nan 8.310 nan 0.000 0.468 46 N N 3.512 122.122 118.700 -0.151 0.000 2.714 46 N HA -0.218 4.521 4.740 -0.000 0.000 0.252 46 N C 0.892 176.344 175.510 -0.096 0.000 1.014 46 N CA 1.721 54.718 53.050 -0.088 0.000 0.735 46 N CB -1.162 37.293 38.487 -0.053 0.000 0.924 46 N HN 1.303 nan 8.380 nan 0.000 0.540 47 G N -1.651 107.080 108.800 -0.115 0.000 2.304 47 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.252 47 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.252 47 G C 0.288 175.116 174.900 -0.120 0.000 1.014 47 G CA 0.411 45.451 45.100 -0.100 0.000 0.619 47 G HN 0.542 nan 8.290 nan 0.000 0.525 48 I N 2.042 122.523 120.570 -0.148 0.000 2.474 48 I HA 0.544 4.714 4.170 -0.000 0.000 0.287 48 I C 1.107 177.090 176.117 -0.224 0.000 1.048 48 I CA 0.220 61.429 61.300 -0.152 0.000 1.383 48 I CB 1.409 39.331 38.000 -0.130 0.000 1.412 48 I HN 0.194 nan 8.210 nan 0.000 0.531 49 G N 5.414 114.108 108.800 -0.177 0.000 2.335 49 G HA2 0.582 4.542 3.960 -0.000 0.000 0.316 49 G HA3 0.582 4.542 3.960 -0.000 0.000 0.316 49 G C -0.844 173.956 174.900 -0.166 0.000 1.129 49 G CA -0.376 44.608 45.100 -0.195 0.000 0.899 49 G HN 0.384 nan 8.290 nan 0.000 0.448 50 V N 4.118 123.903 119.914 -0.216 0.000 2.417 50 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 50 V C 0.150 176.250 176.094 0.009 0.000 1.024 50 V CA -0.682 61.566 62.300 -0.087 0.000 0.861 50 V CB 1.603 33.391 31.823 -0.058 0.000 0.985 50 V HN 0.822 nan 8.190 nan 0.000 0.436 51 M N 3.991 123.612 119.600 0.034 0.000 2.205 51 M HA 0.606 5.086 4.480 -0.000 0.000 0.344 51 M C 0.743 177.083 176.300 0.068 0.000 1.085 51 M CA -0.223 55.107 55.300 0.050 0.000 1.001 51 M CB 1.517 34.130 32.600 0.022 0.000 1.626 51 M HN 0.789 nan 8.290 nan 0.000 0.442 52 G N 2.260 111.107 108.800 0.079 0.000 3.152 52 G HA2 0.317 4.277 3.960 -0.000 0.000 0.157 52 G HA3 0.317 4.277 3.960 -0.000 0.000 0.157 52 G C -0.497 174.426 174.900 0.039 0.000 1.786 52 G CA 0.103 45.242 45.100 0.065 0.000 1.055 52 G HN 0.694 nan 8.290 nan 0.000 0.528 53 T N -1.174 113.398 114.554 0.030 0.000 2.807 53 T HA 0.562 4.912 4.350 -0.000 0.000 0.279 53 T C -0.145 174.565 174.700 0.017 0.000 0.993 53 T CA -0.824 61.288 62.100 0.019 0.000 0.970 53 T CB 1.761 70.636 68.868 0.013 0.000 0.950 53 T HN 0.677 nan 8.240 nan 0.000 0.441 54 R N 1.770 122.278 120.500 0.014 0.000 2.242 54 R HA 0.397 4.737 4.340 -0.000 0.000 0.334 54 R C -0.569 175.736 176.300 0.008 0.000 1.071 54 R CA -0.530 55.578 56.100 0.012 0.000 0.922 54 R CB 0.112 30.419 30.300 0.013 0.000 1.023 54 R HN 0.697 nan 8.270 nan 0.000 0.458 55 S N 4.228 119.932 115.700 0.006 0.000 2.543 55 S HA 0.264 4.734 4.470 -0.000 0.000 0.299 55 S C 0.189 174.789 174.600 0.000 0.000 1.125 55 S CA -0.951 57.249 58.200 -0.000 0.000 1.098 55 S CB 0.081 63.279 63.200 -0.004 0.000 1.063 55 S HN 0.550 nan 8.310 nan 0.000 0.493 56 I N 3.738 124.310 120.570 0.002 0.000 2.671 56 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 56 I C 0.685 176.800 176.117 -0.003 0.000 1.148 56 I CA 0.795 62.099 61.300 0.007 0.000 1.386 56 I CB -0.174 37.837 38.000 0.019 0.000 1.406 56 I HN 0.523 nan 8.210 nan 0.000 0.540 57 T N 6.432 120.985 114.554 -0.002 0.000 2.795 57 T HA 0.353 4.703 4.350 -0.000 0.000 0.282 57 T C -0.093 174.599 174.700 -0.013 0.000 0.980 57 T CA -0.804 61.289 62.100 -0.011 0.000 1.012 57 T CB 0.977 69.840 68.868 -0.008 0.000 0.936 57 T HN 0.343 nan 8.240 nan 0.000 0.457 58 Q N 3.453 123.234 119.800 -0.031 0.000 2.271 58 Q HA 0.415 4.755 4.340 -0.000 0.000 0.258 58 Q C -2.334 173.640 176.000 -0.043 0.000 0.936 58 Q CA -2.049 53.725 55.803 -0.047 0.000 0.909 58 Q CB 1.727 30.411 28.738 -0.089 0.000 1.253 58 Q HN 0.442 nan 8.270 nan 0.000 0.440 59 P HA 0.232 nan 4.420 nan 0.000 0.287 59 P C -0.713 176.560 177.300 -0.045 0.000 1.270 59 P CA -0.695 62.385 63.100 -0.033 0.000 0.844 59 P CB 1.097 32.785 31.700 -0.020 0.000 1.068 60 Q N 0.812 120.593 119.800 -0.033 0.000 2.315 60 Q HA 0.153 4.493 4.340 -0.000 0.000 0.289 60 Q C -0.078 175.891 176.000 -0.052 0.000 1.044 60 Q CA 0.444 56.234 55.803 -0.022 0.000 0.920 60 Q CB 0.082 28.809 28.738 -0.019 0.000 1.214 60 Q HN 0.404 nan 8.270 nan 0.000 0.392 61 I N 1.997 122.545 120.570 -0.037 0.000 2.336 61 I HA 0.214 4.384 4.170 -0.000 0.000 0.292 61 I C 0.136 176.160 176.117 -0.155 0.000 0.991 61 I CA -0.291 60.912 61.300 -0.162 0.000 1.227 61 I CB 1.132 38.996 38.000 -0.227 0.000 1.366 61 I HN 0.545 nan 8.210 nan 0.000 0.466 62 E N 6.719 126.745 120.200 -0.290 0.000 2.145 62 E HA 0.443 4.793 4.350 -0.000 0.000 0.270 62 E C -1.612 174.768 176.600 -0.367 0.000 0.906 62 E CA -0.582 55.687 56.400 -0.219 0.000 0.761 62 E CB 1.118 30.738 29.700 -0.133 0.000 1.116 62 E HN 0.356 nan 8.360 nan 0.000 0.408 63 F N 2.560 122.394 119.950 -0.192 0.000 2.458 63 F HA 0.352 4.879 4.527 -0.000 0.000 0.330 63 F C 0.711 176.433 175.800 -0.130 0.000 1.082 63 F CA -0.851 57.005 58.000 -0.240 0.000 0.995 63 F CB 1.463 40.053 39.000 -0.683 0.000 1.170 63 F HN 0.237 nan 8.300 nan 0.000 0.478 64 K N 3.239 123.768 120.400 0.213 0.000 2.183 64 K HA 0.279 4.599 4.320 -0.000 0.000 0.272 64 K C -0.956 175.815 176.600 0.285 0.000 1.113 64 K CA -0.598 55.813 56.287 0.208 0.000 0.949 64 K CB 0.180 32.815 32.500 0.225 0.000 1.365 64 K HN 0.476 nan 8.250 nan 0.000 0.420 65 L N 3.543 124.894 121.223 0.213 0.000 2.369 65 L HA 0.202 4.542 4.340 -0.000 0.000 0.279 65 L C -0.724 176.278 176.870 0.221 0.000 1.108 65 L CA 0.414 55.413 54.840 0.264 0.000 0.852 65 L CB 0.667 42.878 42.059 0.255 0.000 1.169 65 L HN 0.412 nan 8.230 nan 0.000 0.452 66 E N 2.127 122.467 120.200 0.234 0.000 2.212 66 E HA 0.599 4.949 4.350 -0.000 0.000 0.268 66 E C -0.777 175.813 176.600 -0.016 0.000 0.902 66 E CA -0.441 56.020 56.400 0.102 0.000 0.779 66 E CB 1.706 31.497 29.700 0.153 0.000 1.172 66 E HN 0.707 nan 8.360 nan 0.000 0.409 67 T N -0.844 113.619 114.554 -0.152 0.000 2.888 67 T HA 0.540 4.890 4.350 -0.000 0.000 0.284 67 T C -0.299 174.215 174.700 -0.308 0.000 1.017 67 T CA -0.614 61.423 62.100 -0.105 0.000 1.022 67 T CB 0.455 69.299 68.868 -0.039 0.000 1.013 67 T HN 0.324 nan 8.240 nan 0.000 0.465 68 F N 1.141 121.132 119.950 0.069 0.000 2.879 68 F HA 0.460 4.987 4.527 -0.000 0.000 0.354 68 F C 1.404 177.235 175.800 0.051 0.000 1.291 68 F CA -0.992 57.048 58.000 0.067 0.000 1.238 68 F CB 0.389 39.426 39.000 0.063 0.000 1.005 68 F HN 0.953 nan 8.300 nan 0.000 0.508 69 G N 0.147 109.030 108.800 0.137 0.000 2.569 69 G HA2 0.165 4.125 3.960 -0.000 0.000 0.249 69 G HA3 0.165 4.125 3.960 -0.000 0.000 0.249 69 G C 0.619 175.571 174.900 0.087 0.000 1.216 69 G CA -0.248 44.913 45.100 0.102 0.000 0.845 69 G HN 0.483 nan 8.290 nan 0.000 0.568 70 E N -0.669 119.574 120.200 0.072 0.000 2.250 70 E HA 0.079 4.429 4.350 -0.000 0.000 0.192 70 E C 1.060 177.687 176.600 0.045 0.000 0.986 70 E CA 0.788 57.223 56.400 0.058 0.000 0.849 70 E CB 0.312 30.041 29.700 0.050 0.000 0.797 70 E HN 0.471 nan 8.360 nan 0.000 0.482 71 S N -1.053 114.674 115.700 0.045 0.000 2.627 71 S HA 0.305 4.775 4.470 -0.000 0.000 0.283 71 S C 0.553 175.177 174.600 0.039 0.000 1.127 71 S CA -0.838 57.386 58.200 0.039 0.000 0.863 71 S CB 1.278 64.503 63.200 0.042 0.000 1.121 71 S HN 0.043 nan 8.310 nan 0.000 0.479 72 L N 0.834 122.077 121.223 0.033 0.000 2.079 72 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 72 L C 2.825 179.800 176.870 0.176 0.000 1.081 72 L CA 1.957 56.819 54.840 0.036 0.000 0.752 72 L CB -0.360 41.727 42.059 0.048 0.000 0.896 72 L HN 1.007 nan 8.230 nan 0.000 0.433 73 E N -0.043 120.244 120.200 0.145 0.000 2.038 73 E HA -0.321 4.029 4.350 -0.000 0.000 0.195 73 E C 2.019 178.703 176.600 0.140 0.000 1.000 73 E CA 1.765 58.251 56.400 0.143 0.000 0.803 73 E CB -0.003 29.744 29.700 0.078 0.000 0.750 73 E HN 0.472 nan 8.360 nan 0.000 0.448 74 E N 0.078 120.336 120.200 0.097 0.000 2.051 74 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 74 E C 2.014 178.663 176.600 0.082 0.000 0.991 74 E CA 1.227 57.676 56.400 0.082 0.000 0.799 74 E CB 0.002 29.741 29.700 0.065 0.000 0.748 74 E HN 0.223 nan 8.360 nan 0.000 0.449 75 N N -0.546 118.196 118.700 0.069 0.000 2.223 75 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 75 N C 1.505 176.977 175.510 -0.063 0.000 1.016 75 N CA 1.002 54.069 53.050 0.029 0.000 0.863 75 N CB -0.148 38.384 38.487 0.074 0.000 0.983 75 N HN 0.295 nan 8.380 nan 0.000 0.429 76 Y N 1.035 121.359 120.300 0.041 0.000 2.286 76 Y HA -0.066 4.484 4.550 -0.000 0.000 0.293 76 Y C 2.608 178.490 175.900 -0.030 0.000 1.124 76 Y CA 0.873 58.980 58.100 0.012 0.000 1.178 76 Y CB -0.254 38.246 38.460 0.066 0.000 1.010 76 Y HN 0.010 nan 8.280 nan 0.000 0.536 77 Q N 0.335 120.231 119.800 0.160 0.000 2.119 77 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 77 Q C 2.033 178.093 176.000 0.099 0.000 0.972 77 Q CA 1.381 57.251 55.803 0.112 0.000 0.847 77 Q CB -0.462 28.335 28.738 0.099 0.000 0.903 77 Q HN 0.512 nan 8.270 nan 0.000 0.433 78 L N -0.795 120.469 121.223 0.069 0.000 2.046 78 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 78 L C 2.295 179.175 176.870 0.016 0.000 1.077 78 L CA 0.971 55.860 54.840 0.082 0.000 0.747 78 L CB -0.348 41.732 42.059 0.034 0.000 0.896 78 L HN 0.376 nan 8.230 nan 0.000 0.432 79 M N -0.706 118.809 119.600 -0.143 0.000 2.160 79 M HA -0.184 4.296 4.480 -0.000 0.000 0.264 79 M C 2.285 178.555 176.300 -0.049 0.000 1.073 79 M CA 1.479 56.665 55.300 -0.190 0.000 1.142 79 M CB -0.773 31.515 32.600 -0.519 0.000 1.358 79 M HN 0.152 nan 8.290 nan 0.000 0.422 80 K N 0.407 120.809 120.400 0.002 0.000 2.063 80 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 80 K C 1.329 177.958 176.600 0.048 0.000 1.048 80 K CA 1.894 58.204 56.287 0.037 0.000 0.928 80 K CB 0.073 32.612 32.500 0.066 0.000 0.713 80 K HN 0.163 nan 8.250 nan 0.000 0.442 81 D N -0.075 120.389 120.400 0.106 0.000 2.077 81 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 81 D C 1.579 177.944 176.300 0.108 0.000 0.986 81 D CA 0.945 55.062 54.000 0.194 0.000 0.829 81 D CB -0.400 40.622 40.800 0.369 0.000 0.983 81 D HN 0.142 nan 8.370 nan 0.000 0.453 82 F N 1.346 121.114 119.950 -0.304 0.000 2.095 82 F HA -0.224 4.303 4.527 0.000 0.000 0.298 82 F C 2.124 177.646 175.800 -0.463 0.000 1.104 82 F CA 1.120 58.597 58.000 -0.870 0.000 1.232 82 F CB -0.430 37.953 39.000 -1.028 0.000 0.987 82 F HN -0.175 nan 8.300 nan 0.000 0.475 83 V N 0.623 120.337 119.914 -0.333 0.000 2.358 83 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 83 V C 2.154 178.109 176.094 -0.232 0.000 1.047 83 V CA 2.016 64.126 62.300 -0.317 0.000 1.035 83 V CB -0.869 30.863 31.823 -0.152 0.000 0.658 83 V HN 0.344 nan 8.190 nan 0.000 0.452 84 N N 0.331 118.952 118.700 -0.132 0.000 2.244 84 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 84 N C 1.505 176.972 175.510 -0.072 0.000 1.016 84 N CA 1.346 54.353 53.050 -0.072 0.000 0.866 84 N CB -0.383 38.094 38.487 -0.016 0.000 0.980 84 N HN 0.454 nan 8.380 nan 0.000 0.430 85 D N 0.802 121.148 120.400 -0.090 0.000 2.144 85 D HA -0.028 4.612 4.640 -0.000 0.000 0.199 85 D C 2.003 178.233 176.300 -0.117 0.000 0.984 85 D CA 0.486 54.461 54.000 -0.042 0.000 0.834 85 D CB -0.134 40.715 40.800 0.080 0.000 0.955 85 D HN 0.307 nan 8.370 nan 0.000 0.465 86 I N 0.152 120.571 120.570 -0.252 0.000 2.439 86 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 86 I C 2.153 178.214 176.117 -0.093 0.000 1.139 86 I CA 0.556 61.736 61.300 -0.200 0.000 1.438 86 I CB -0.020 37.798 38.000 -0.303 0.000 1.085 86 I HN -0.030 nan 8.210 nan 0.000 0.427 87 L N 0.153 121.320 121.223 -0.093 0.000 2.131 87 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 87 L C 2.814 179.670 176.870 -0.023 0.000 1.087 87 L CA 1.280 56.092 54.840 -0.047 0.000 0.767 87 L CB -0.671 41.359 42.059 -0.049 0.000 0.917 87 L HN 0.316 nan 8.230 nan 0.000 0.441 88 S N -0.733 114.952 115.700 -0.025 0.000 2.383 88 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 88 S C 0.993 175.588 174.600 -0.008 0.000 1.030 88 S CA 0.855 59.050 58.200 -0.008 0.000 1.002 88 S CB -0.293 62.907 63.200 0.001 0.000 0.829 88 S HN 0.168 nan 8.310 nan 0.000 0.467 89 K N 2.084 122.470 120.400 -0.023 0.000 2.156 89 K HA 0.251 4.571 4.320 -0.000 0.000 0.271 89 K C 1.040 177.638 176.600 -0.004 0.000 0.995 89 K CA -0.345 55.917 56.287 -0.043 0.000 0.890 89 K CB 1.546 33.980 32.500 -0.110 0.000 1.073 89 K HN 0.523 nan 8.250 nan 0.000 0.454 90 K N 1.492 121.922 120.400 0.051 0.000 2.209 90 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 90 K C 0.334 177.087 176.600 0.255 0.000 1.048 90 K CA 1.176 57.552 56.287 0.147 0.000 0.940 90 K CB -0.354 32.259 32.500 0.188 0.000 0.729 90 K HN 0.492 nan 8.250 nan 0.000 0.451 91 F N -1.889 118.090 119.950 0.048 0.000 2.641 91 F HA 0.606 5.133 4.527 -0.000 0.000 0.308 91 F C -1.512 174.332 175.800 0.073 0.000 1.105 91 F CA -1.517 56.523 58.000 0.067 0.000 0.964 91 F CB 1.531 40.572 39.000 0.067 0.000 1.294 91 F HN -0.336 nan 8.300 nan 0.000 0.442 92 V N 1.782 121.756 119.914 0.100 0.000 2.495 92 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 92 V C -0.462 175.698 176.094 0.110 0.000 1.031 92 V CA -0.599 61.706 62.300 0.008 0.000 0.871 92 V CB 2.222 34.055 31.823 0.017 0.000 0.988 92 V HN 0.944 nan 8.190 nan 0.000 0.432 93 T N 6.052 120.680 114.554 0.123 0.000 2.728 93 T HA 0.437 4.787 4.350 -0.000 0.000 0.296 93 T C -0.382 174.472 174.700 0.255 0.000 0.940 93 T CA -0.114 62.126 62.100 0.232 0.000 1.013 93 T CB 0.779 69.772 68.868 0.207 0.000 0.912 93 T HN 0.413 nan 8.240 nan 0.000 0.484 94 L N 3.848 125.195 121.223 0.207 0.000 2.255 94 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 94 L C 0.192 177.253 176.870 0.320 0.000 1.046 94 L CA -0.343 54.608 54.840 0.184 0.000 0.816 94 L CB 0.635 42.715 42.059 0.034 0.000 1.197 94 L HN 0.635 nan 8.230 nan 0.000 0.427 95 E N 4.222 124.620 120.200 0.330 0.000 2.167 95 E HA 0.095 4.445 4.350 -0.000 0.000 0.284 95 E C -1.678 175.084 176.600 0.269 0.000 1.016 95 E CA -0.672 55.831 56.400 0.170 0.000 0.817 95 E CB 0.698 30.492 29.700 0.158 0.000 1.080 95 E HN 0.601 nan 8.360 nan 0.000 0.397 96 Y N 4.233 124.554 120.300 0.035 0.000 2.341 96 Y HA 0.250 4.800 4.550 -0.000 0.000 0.340 96 Y C -0.780 175.062 175.900 -0.096 0.000 0.997 96 Y CA -0.987 57.150 58.100 0.061 0.000 1.149 96 Y CB 1.094 39.469 38.460 -0.142 0.000 1.171 96 Y HN 0.604 nan 8.280 nan 0.000 0.494 97 Q N 4.137 123.898 119.800 -0.065 0.000 2.356 97 Q HA 0.668 5.008 4.340 -0.000 0.000 0.270 97 Q C -1.179 174.487 176.000 -0.556 0.000 1.058 97 Q CA -0.571 55.040 55.803 -0.320 0.000 0.802 97 Q CB 1.862 30.491 28.738 -0.182 0.000 1.303 97 Q HN 0.833 nan 8.270 nan 0.000 0.444 98 T N -1.151 112.925 114.554 -0.797 0.000 2.754 98 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 98 T C 0.458 174.821 174.700 -0.562 0.000 1.205 98 T CA -0.733 60.891 62.100 -0.792 0.000 1.009 98 T CB 0.987 69.087 68.868 -1.281 0.000 1.368 98 T HN 0.597 nan 8.240 nan 0.000 0.509 99 E N 0.066 120.016 120.200 -0.416 0.000 2.118 99 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 99 E C 1.845 178.298 176.600 -0.244 0.000 0.992 99 E CA 1.892 58.133 56.400 -0.264 0.000 0.804 99 E CB -0.503 29.082 29.700 -0.191 0.000 0.741 99 E HN 0.723 nan 8.360 nan 0.000 0.458 100 I N -2.032 118.349 120.570 -0.314 0.000 2.867 100 I HA 0.136 4.306 4.170 -0.000 0.000 0.265 100 I C 0.521 176.576 176.117 -0.103 0.000 1.162 100 I CA -0.140 61.058 61.300 -0.170 0.000 1.471 100 I CB 0.201 38.163 38.000 -0.062 0.000 1.123 100 I HN -0.112 nan 8.210 nan 0.000 0.440 101 F N 0.267 120.090 119.950 -0.212 0.000 2.629 101 F HA 0.640 5.167 4.527 -0.000 0.000 0.316 101 F C -0.519 175.117 175.800 -0.274 0.000 1.081 101 F CA -1.252 56.611 58.000 -0.227 0.000 0.954 101 F CB 1.279 40.113 39.000 -0.278 0.000 1.337 101 F HN -0.145 nan 8.300 nan 0.000 0.474 102 Q N 3.008 122.860 119.800 0.088 0.000 3.300 102 Q HA 0.472 4.812 4.340 -0.000 0.000 0.271 102 Q C -1.284 174.621 176.000 -0.159 0.000 0.926 102 Q CA -0.573 55.187 55.803 -0.071 0.000 0.788 102 Q CB 1.429 30.120 28.738 -0.078 0.000 1.385 102 Q HN 0.811 nan 8.270 nan 0.000 0.424 103 V N -0.762 119.077 119.914 -0.124 0.000 3.083 103 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 103 V C -0.719 175.195 176.094 -0.301 0.000 1.077 103 V CA -0.308 61.905 62.300 -0.145 0.000 1.073 103 V CB 0.542 32.248 31.823 -0.195 0.000 1.081 103 V HN 0.376 nan 8.190 nan 0.000 0.474 104 Y N 0.126 120.445 120.300 0.031 0.000 2.512 104 Y HA 0.813 5.363 4.550 -0.000 0.000 0.348 104 Y C 0.145 175.981 175.900 -0.106 0.000 0.990 104 Y CA -0.382 57.644 58.100 -0.124 0.000 1.033 104 Y CB 2.337 40.452 38.460 -0.576 0.000 1.259 104 Y HN 1.036 nan 8.280 nan 0.000 0.461 105 A N 1.687 124.663 122.820 0.259 0.000 2.381 105 A HA 0.566 4.886 4.320 -0.000 0.000 0.299 105 A C -1.690 176.063 177.584 0.282 0.000 1.049 105 A CA -0.884 51.286 52.037 0.221 0.000 0.715 105 A CB 0.781 19.740 19.000 -0.069 0.000 1.222 105 A HN 0.652 nan 8.150 nan 0.000 0.428 106 D N 2.440 123.086 120.400 0.410 0.000 2.325 106 D HA 0.497 5.137 4.640 -0.000 0.000 0.251 106 D C -0.384 176.052 176.300 0.227 0.000 1.196 106 D CA 0.632 54.875 54.000 0.404 0.000 0.866 106 D CB 0.888 41.929 40.800 0.402 0.000 1.101 106 D HN 0.460 nan 8.370 nan 0.000 0.476 107 L N 0.626 121.975 121.223 0.209 0.000 2.381 107 L HA 0.781 5.121 4.340 -0.000 0.000 0.268 107 L C 0.068 177.104 176.870 0.277 0.000 0.997 107 L CA -1.334 53.600 54.840 0.157 0.000 0.818 107 L CB 1.840 43.876 42.059 -0.038 0.000 1.310 107 L HN 0.181 nan 8.230 nan 0.000 0.416 108 A N 2.583 125.575 122.820 0.286 0.000 2.312 108 A HA 0.605 4.925 4.320 -0.000 0.000 0.328 108 A C -0.522 177.248 177.584 0.310 0.000 1.158 108 A CA -0.560 51.633 52.037 0.261 0.000 0.821 108 A CB 1.284 20.379 19.000 0.158 0.000 1.170 108 A HN 0.683 nan 8.150 nan 0.000 0.490 109 L N 2.573 123.903 121.223 0.178 0.000 2.433 109 L HA 0.338 4.678 4.340 -0.000 0.000 0.275 109 L C 0.991 177.814 176.870 -0.079 0.000 1.128 109 L CA 0.616 55.426 54.840 -0.050 0.000 0.875 109 L CB 0.746 42.741 42.059 -0.107 0.000 1.171 109 L HN 0.897 nan 8.230 nan 0.000 0.463 110 A N 4.640 127.373 122.820 -0.144 0.000 1.901 110 A HA 0.072 4.392 4.320 -0.000 0.000 0.210 110 A C 0.276 177.790 177.584 -0.118 0.000 1.208 110 A CA 0.539 52.520 52.037 -0.093 0.000 0.644 110 A CB 0.108 19.072 19.000 -0.061 0.000 0.863 110 A HN 0.753 nan 8.150 nan 0.000 0.454 111 D N -2.381 117.910 120.400 -0.181 0.000 2.886 111 D HA 0.434 5.074 4.640 -0.000 0.000 0.216 111 D C -1.695 174.498 176.300 -0.179 0.000 1.256 111 D CA -0.160 53.754 54.000 -0.142 0.000 0.844 111 D CB 1.928 42.670 40.800 -0.096 0.000 1.669 111 D HN 0.194 nan 8.370 nan 0.000 0.513 112 V N 2.759 122.598 119.914 -0.126 0.000 2.789 112 V HA 0.821 4.941 4.120 -0.000 0.000 0.311 112 V C -0.702 175.373 176.094 -0.032 0.000 1.073 112 V CA -0.116 62.127 62.300 -0.095 0.000 0.921 112 V CB 2.041 33.800 31.823 -0.107 0.000 1.009 112 V HN 0.813 nan 8.190 nan 0.000 0.426 113 T N 3.010 117.566 114.554 0.003 0.000 2.855 113 T HA 0.659 5.009 4.350 -0.000 0.000 0.281 113 T C -0.770 173.988 174.700 0.097 0.000 1.007 113 T CA -0.770 61.351 62.100 0.035 0.000 1.009 113 T CB 1.684 70.565 68.868 0.021 0.000 0.983 113 T HN 0.738 nan 8.240 nan 0.000 0.455 114 K N 2.105 122.574 120.400 0.114 0.000 2.545 114 K HA 0.543 4.863 4.320 -0.000 0.000 0.252 114 K C -0.766 175.907 176.600 0.121 0.000 0.948 114 K CA -0.499 55.914 56.287 0.211 0.000 0.827 114 K CB 1.448 34.101 32.500 0.255 0.000 1.128 114 K HN 1.006 nan 8.250 nan 0.000 0.429 115 T N -0.423 114.153 114.554 0.038 0.000 2.916 115 T HA 0.355 4.705 4.350 -0.000 0.000 0.292 115 T C 0.257 174.700 174.700 -0.428 0.000 1.064 115 T CA -0.874 61.146 62.100 -0.132 0.000 1.011 115 T CB 1.584 70.366 68.868 -0.142 0.000 1.152 115 T HN 0.533 nan 8.240 nan 0.000 0.510 116 E N 0.040 119.948 120.200 -0.487 0.000 2.394 116 E HA 0.218 4.568 4.350 -0.000 0.000 0.191 116 E C 0.622 176.629 176.600 -0.988 0.000 1.044 116 E CA -0.464 55.413 56.400 -0.871 0.000 0.939 116 E CB -0.031 29.488 29.700 -0.301 0.000 1.089 116 E HN 0.809 nan 8.360 nan 0.000 0.456 117 G N 1.197 109.507 108.800 -0.816 0.000 3.161 117 G HA2 0.185 4.145 3.960 -0.000 0.000 0.293 117 G HA3 0.185 4.145 3.960 -0.000 0.000 0.293 117 G C -0.644 173.934 174.900 -0.537 0.000 0.893 117 G CA -0.282 44.512 45.100 -0.511 0.000 1.756 117 G HN 0.113 nan 8.290 nan 0.000 0.549 118 Y N 0.782 120.950 120.300 -0.221 0.000 2.334 118 Y HA 0.498 5.048 4.550 -0.000 0.000 0.328 118 Y C 1.419 177.235 175.900 -0.141 0.000 1.130 118 Y CA -0.457 57.495 58.100 -0.246 0.000 1.163 118 Y CB 1.912 40.197 38.460 -0.290 0.000 1.207 118 Y HN 0.386 nan 8.280 nan 0.000 0.471 119 G N 2.079 110.903 108.800 0.039 0.000 2.908 119 G HA2 0.169 4.129 3.960 -0.000 0.000 0.188 119 G HA3 0.169 4.129 3.960 -0.000 0.000 0.188 119 G C -0.505 174.409 174.900 0.023 0.000 1.903 119 G CA -0.510 44.598 45.100 0.012 0.000 0.883 119 G HN 0.414 nan 8.290 nan 0.000 0.515 120 K N 1.458 121.868 120.400 0.016 0.000 2.213 120 K HA 0.242 4.562 4.320 -0.000 0.000 0.270 120 K C -0.522 176.087 176.600 0.016 0.000 1.002 120 K CA -0.480 55.818 56.287 0.018 0.000 0.868 120 K CB 1.179 33.693 32.500 0.022 0.000 1.093 120 K HN 0.413 nan 8.250 nan 0.000 0.454 121 N N 1.488 120.195 118.700 0.012 0.000 2.747 121 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 121 N C 0.399 175.894 175.510 -0.026 0.000 1.107 121 N CA 1.201 54.255 53.050 0.006 0.000 0.707 121 N CB -1.196 37.304 38.487 0.023 0.000 1.054 121 N HN 1.130 nan 8.380 nan 0.000 0.555 122 G N -0.435 108.328 108.800 -0.062 0.000 2.225 122 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 122 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 122 G C 0.310 175.110 174.900 -0.166 0.000 1.060 122 G CA 0.683 45.651 45.100 -0.219 0.000 0.833 122 G HN 0.934 nan 8.290 nan 0.000 0.498 123 T N -1.192 113.356 114.554 -0.011 0.000 2.870 123 T HA 0.573 4.923 4.350 -0.000 0.000 0.300 123 T C 0.279 175.049 174.700 0.116 0.000 0.989 123 T CA -0.376 61.758 62.100 0.057 0.000 1.139 123 T CB 1.184 70.037 68.868 -0.025 0.000 0.920 123 T HN 0.258 nan 8.240 nan 0.000 0.537 124 F N 1.572 121.509 119.950 -0.022 0.000 2.385 124 F HA 0.484 5.011 4.527 -0.000 0.000 0.336 124 F C 1.122 176.903 175.800 -0.031 0.000 1.100 124 F CA -0.645 57.371 58.000 0.026 0.000 1.116 124 F CB 1.688 40.702 39.000 0.023 0.000 1.166 124 F HN 0.607 nan 8.300 nan 0.000 0.511 125 S N 3.172 118.959 115.700 0.145 0.000 2.652 125 S HA 0.370 4.840 4.470 -0.000 0.000 0.252 125 S C -0.966 173.690 174.600 0.093 0.000 1.219 125 S CA -0.626 57.626 58.200 0.086 0.000 1.151 125 S CB -0.055 63.158 63.200 0.022 0.000 1.080 125 S HN 0.550 nan 8.310 nan 0.000 0.481 126 E N 2.375 122.654 120.200 0.132 0.000 2.378 126 E HA 0.492 4.842 4.350 -0.000 0.000 0.265 126 E C -0.990 175.661 176.600 0.086 0.000 0.932 126 E CA -0.888 55.578 56.400 0.110 0.000 0.795 126 E CB 1.391 31.186 29.700 0.158 0.000 1.296 126 E HN 0.475 nan 8.360 nan 0.000 0.438 127 K N 0.919 121.347 120.400 0.047 0.000 2.274 127 K HA 0.539 4.859 4.320 -0.000 0.000 0.262 127 K C -0.495 176.090 176.600 -0.025 0.000 0.961 127 K CA -0.454 55.842 56.287 0.015 0.000 0.833 127 K CB 1.696 34.194 32.500 -0.004 0.000 1.102 127 K HN 0.370 nan 8.250 nan 0.000 0.436 128 I N 2.570 123.105 120.570 -0.058 0.000 2.362 128 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 128 I C -0.922 175.061 176.117 -0.223 0.000 0.994 128 I CA -0.162 61.037 61.300 -0.169 0.000 1.158 128 I CB 1.406 39.315 38.000 -0.151 0.000 1.315 128 I HN 0.540 nan 8.210 nan 0.000 0.451 129 T N 6.872 121.246 114.554 -0.301 0.000 2.859 129 T HA 0.560 4.910 4.350 -0.000 0.000 0.281 129 T C -0.772 173.707 174.700 -0.369 0.000 1.005 129 T CA -0.260 61.708 62.100 -0.219 0.000 1.025 129 T CB 1.051 69.839 68.868 -0.133 0.000 0.977 129 T HN 0.265 nan 8.240 nan 0.000 0.458 130 F N 0.692 120.633 119.950 -0.014 0.000 2.563 130 F HA 0.397 4.924 4.527 -0.000 0.000 0.316 130 F C 0.214 176.008 175.800 -0.010 0.000 1.076 130 F CA -1.092 56.915 58.000 0.011 0.000 0.921 130 F CB 1.859 40.896 39.000 0.062 0.000 1.209 130 F HN 0.405 nan 8.300 nan 0.000 0.462 131 D N 2.810 123.333 120.400 0.205 0.000 2.177 131 D HA 0.325 4.965 4.640 -0.000 0.000 0.247 131 D C -0.227 176.128 176.300 0.091 0.000 1.063 131 D CA -0.129 53.931 54.000 0.100 0.000 0.867 131 D CB 1.865 42.703 40.800 0.063 0.000 1.168 131 D HN 0.142 nan 8.370 nan 0.000 0.445 132 I N 3.537 124.122 120.570 0.024 0.000 2.396 132 I HA 0.104 4.274 4.170 -0.000 0.000 0.289 132 I C 1.501 177.605 176.117 -0.021 0.000 1.056 132 I CA 0.004 61.294 61.300 -0.017 0.000 1.365 132 I CB 0.901 38.854 38.000 -0.078 0.000 1.407 132 I HN 0.351 nan 8.210 nan 0.000 0.509 133 I N 4.325 124.887 120.570 -0.013 0.000 2.522 133 I HA -0.006 4.164 4.170 -0.000 0.000 0.240 133 I C 0.490 176.565 176.117 -0.070 0.000 1.078 133 I CA 1.097 62.369 61.300 -0.047 0.000 1.422 133 I CB 0.169 38.128 38.000 -0.068 0.000 1.188 133 I HN 0.517 nan 8.210 nan 0.000 0.442 134 T N 1.827 116.365 114.554 -0.027 0.000 3.031 134 T HA 0.231 4.581 4.350 -0.000 0.000 0.305 134 T C -0.633 174.082 174.700 0.025 0.000 0.985 134 T CA -0.647 61.438 62.100 -0.025 0.000 1.008 134 T CB 1.953 70.792 68.868 -0.049 0.000 1.005 134 T HN 0.003 nan 8.240 nan 0.000 0.444 135 K N 2.816 123.149 120.400 -0.111 0.000 2.248 135 K HA 0.353 4.673 4.320 -0.000 0.000 0.281 135 K C -0.813 175.703 176.600 -0.140 0.000 1.054 135 K CA -0.542 55.527 56.287 -0.363 0.000 0.903 135 K CB 0.573 32.715 32.500 -0.597 0.000 1.077 135 K HN 0.780 nan 8.250 nan 0.000 0.474 136 W N 3.603 124.999 121.300 0.159 0.000 3.091 136 W HA -0.268 4.392 4.660 -0.000 0.000 0.448 136 W C -0.872 175.815 176.519 0.281 0.000 1.848 136 W CA -0.170 57.254 57.345 0.131 0.000 0.462 136 W CB -1.454 28.017 29.460 0.019 0.000 2.859 136 W HN 0.582 nan 8.180 nan 0.000 0.422 137 Y N 0.489 121.107 120.300 0.531 0.000 2.396 137 Y HA 0.704 5.254 4.550 -0.000 0.000 0.332 137 Y C -0.049 176.148 175.900 0.495 0.000 1.034 137 Y CA -1.438 56.961 58.100 0.498 0.000 1.057 137 Y CB 0.900 39.727 38.460 0.611 0.000 1.220 137 Y HN 0.258 nan 8.280 nan 0.000 0.440 138 T N 1.079 115.938 114.554 0.509 0.000 2.737 138 T HA 0.229 4.579 4.350 -0.000 0.000 0.296 138 T C -1.051 173.920 174.700 0.451 0.000 0.922 138 T CA -0.278 62.074 62.100 0.419 0.000 1.079 138 T CB 0.195 69.225 68.868 0.271 0.000 0.892 138 T HN 0.701 nan 8.240 nan 0.000 0.514 139 Y N 2.969 123.466 120.300 0.329 0.000 2.518 139 Y HA 0.396 4.946 4.550 -0.000 0.000 0.344 139 Y C 0.204 176.195 175.900 0.152 0.000 0.982 139 Y CA -0.704 57.489 58.100 0.155 0.000 1.234 139 Y CB 0.301 38.660 38.460 -0.169 0.000 1.114 139 Y HN 0.779 nan 8.280 nan 0.000 0.515 140 E N 2.768 122.924 120.200 -0.073 0.000 2.320 140 E HA 0.259 4.609 4.350 -0.000 0.000 0.264 140 E C -1.106 175.420 176.600 -0.124 0.000 0.923 140 E CA -1.428 54.952 56.400 -0.034 0.000 0.796 140 E CB 1.151 30.873 29.700 0.037 0.000 1.262 140 E HN 0.376 nan 8.360 nan 0.000 0.428 141 N N 1.964 120.643 118.700 -0.035 0.000 2.419 141 N HA 0.151 4.891 4.740 -0.000 0.000 0.264 141 N C -1.360 174.179 175.510 0.048 0.000 1.031 141 N CA -0.217 52.835 53.050 0.002 0.000 0.951 141 N CB 0.640 39.143 38.487 0.026 0.000 1.101 141 N HN 0.353 nan 8.380 nan 0.000 0.488 142 L N 4.158 125.456 121.223 0.126 0.000 2.264 142 L HA 0.424 4.764 4.340 -0.000 0.000 0.287 142 L C -0.690 176.340 176.870 0.266 0.000 1.039 142 L CA -0.045 54.900 54.840 0.174 0.000 0.829 142 L CB 0.153 42.325 42.059 0.188 0.000 1.211 142 L HN 0.462 nan 8.230 nan 0.000 0.427 143 T N 4.248 118.826 114.554 0.039 0.000 2.912 143 T HA 0.434 4.784 4.350 -0.000 0.000 0.288 143 T C -0.059 174.312 174.700 -0.548 0.000 1.030 143 T CA -0.453 61.534 62.100 -0.189 0.000 1.020 143 T CB 1.399 70.143 68.868 -0.206 0.000 1.056 143 T HN 0.377 nan 8.240 nan 0.000 0.480 144 F N 0.338 119.542 119.950 -1.244 0.000 2.485 144 F HA 0.626 5.153 4.527 -0.000 0.000 0.327 144 F C -0.334 175.121 175.800 -0.575 0.000 1.203 144 F CA -0.936 56.284 58.000 -1.301 0.000 1.295 144 F CB -0.120 37.863 39.000 -1.694 0.000 1.191 144 F HN 0.357 nan 8.300 nan 0.000 0.588 145 D N 0.508 120.667 120.400 -0.401 0.000 2.350 145 D HA 0.440 5.080 4.640 -0.000 0.000 0.245 145 D C -1.176 175.061 176.300 -0.106 0.000 1.036 145 D CA -0.766 53.046 54.000 -0.313 0.000 0.848 145 D CB 1.753 42.442 40.800 -0.184 0.000 1.307 145 D HN 0.457 nan 8.370 nan 0.000 0.469 146 K N 1.140 121.469 120.400 -0.118 0.000 2.123 146 K HA 0.539 4.859 4.320 -0.000 0.000 0.259 146 K C -1.083 175.508 176.600 -0.016 0.000 0.960 146 K CA -0.622 55.668 56.287 0.006 0.000 0.872 146 K CB 0.834 33.348 32.500 0.022 0.000 1.079 146 K HN 0.335 nan 8.250 nan 0.000 0.440 147 I N 3.479 124.052 120.570 0.005 0.000 2.354 147 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 147 I C -0.277 175.833 176.117 -0.012 0.000 0.989 147 I CA -0.538 60.756 61.300 -0.011 0.000 1.188 147 I CB 1.324 39.317 38.000 -0.012 0.000 1.342 147 I HN 0.586 nan 8.210 nan 0.000 0.457 148 Q N 3.795 123.584 119.800 -0.018 0.000 2.309 148 Q HA 0.386 4.726 4.340 -0.000 0.000 0.264 148 Q C -0.551 175.435 176.000 -0.023 0.000 1.008 148 Q CA -0.985 54.810 55.803 -0.012 0.000 0.853 148 Q CB 2.232 30.967 28.738 -0.006 0.000 1.314 148 Q HN 0.401 nan 8.270 nan 0.000 0.448 149 N N 0.653 119.341 118.700 -0.020 0.000 2.492 149 N HA 0.125 4.865 4.740 -0.000 0.000 0.262 149 N C -0.199 175.321 175.510 0.016 0.000 1.202 149 N CA 0.238 53.261 53.050 -0.046 0.000 0.926 149 N CB 0.933 39.411 38.487 -0.015 0.000 1.078 149 N HN 0.696 nan 8.380 nan 0.000 0.454 150 G N 1.403 110.206 108.800 0.005 0.000 2.503 150 G HA2 0.133 4.093 3.960 -0.000 0.000 0.257 150 G HA3 0.133 4.093 3.960 -0.000 0.000 0.257 150 G C -0.013 174.985 174.900 0.163 0.000 1.214 150 G CA -0.434 44.703 45.100 0.062 0.000 0.839 150 G HN 0.452 nan 8.290 nan 0.000 0.559 151 K N -0.217 120.253 120.400 0.117 0.000 2.319 151 K HA 0.223 4.543 4.320 -0.000 0.000 0.265 151 K C -0.036 176.632 176.600 0.114 0.000 1.000 151 K CA -0.336 56.017 56.287 0.111 0.000 0.943 151 K CB 1.241 33.773 32.500 0.054 0.000 0.950 151 K HN 0.175 nan 8.250 nan 0.000 0.485 152 V N 4.547 124.491 119.914 0.051 0.000 2.461 152 V HA 0.246 4.366 4.120 -0.000 0.000 0.275 152 V C 0.126 176.212 176.094 -0.013 0.000 1.047 152 V CA -0.344 61.949 62.300 -0.011 0.000 0.955 152 V CB 0.253 31.980 31.823 -0.159 0.000 0.988 152 V HN 0.524 nan 8.190 nan 0.000 0.471 153 I N 3.464 124.031 120.570 -0.005 0.000 2.509 153 I HA 0.634 4.804 4.170 -0.000 0.000 0.293 153 I C 0.474 176.580 176.117 -0.019 0.000 1.020 153 I CA -0.732 60.563 61.300 -0.008 0.000 1.088 153 I CB 1.910 39.912 38.000 0.004 0.000 1.267 153 I HN 0.643 nan 8.210 nan 0.000 0.430 154 A N 4.182 126.990 122.820 -0.020 0.000 2.491 154 A HA 0.519 4.839 4.320 -0.000 0.000 0.261 154 A C 1.224 178.801 177.584 -0.013 0.000 1.101 154 A CA 0.767 52.792 52.037 -0.020 0.000 0.772 154 A CB -0.450 18.541 19.000 -0.015 0.000 1.043 154 A HN 1.288 nan 8.150 nan 0.000 0.501 155 G N 1.789 110.580 108.800 -0.015 0.000 2.299 155 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.237 155 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.237 155 G C 1.071 175.971 174.900 -0.001 0.000 1.027 155 G CA 0.763 45.860 45.100 -0.004 0.000 0.619 155 G HN 0.592 nan 8.290 nan 0.000 0.513 156 M N 1.071 120.667 119.600 -0.006 0.000 2.357 156 M HA 0.174 4.654 4.480 -0.000 0.000 0.266 156 M C 1.535 177.830 176.300 -0.008 0.000 1.095 156 M CA 1.439 56.738 55.300 -0.003 0.000 1.156 156 M CB 0.081 32.681 32.600 0.001 0.000 1.365 156 M HN 0.504 nan 8.290 nan 0.000 0.447 157 S N 0.299 115.984 115.700 -0.024 0.000 2.690 157 S HA 0.349 4.819 4.470 -0.000 0.000 0.291 157 S C -0.273 174.239 174.600 -0.148 0.000 1.138 157 S CA -0.969 57.207 58.200 -0.041 0.000 1.013 157 S CB 2.020 65.227 63.200 0.013 0.000 1.053 157 S HN 0.132 nan 8.310 nan 0.000 0.539 158 K N 1.347 121.605 120.400 -0.235 0.000 2.220 158 K HA 0.405 4.725 4.320 -0.000 0.000 0.283 158 K C -0.859 175.468 176.600 -0.455 0.000 1.098 158 K CA -0.268 55.685 56.287 -0.556 0.000 0.928 158 K CB -0.854 31.220 32.500 -0.711 0.000 1.214 158 K HN 0.666 nan 8.250 nan 0.000 0.442 159 I N 0.292 120.569 120.570 -0.488 0.000 2.918 159 I HA 0.291 4.461 4.170 -0.000 0.000 0.301 159 I C -1.439 174.466 176.117 -0.355 0.000 1.312 159 I CA -1.218 59.880 61.300 -0.338 0.000 1.007 159 I CB 1.397 39.301 38.000 -0.160 0.000 1.281 159 I HN 0.198 nan 8.210 nan 0.000 0.440 160 Y N 3.199 123.484 120.300 -0.026 0.000 2.804 160 Y HA 0.727 5.277 4.550 -0.000 0.000 0.330 160 Y C 0.836 176.738 175.900 0.003 0.000 1.092 160 Y CA -0.418 57.698 58.100 0.027 0.000 1.315 160 Y CB 1.084 39.565 38.460 0.034 0.000 1.188 160 Y HN 0.821 nan 8.280 nan 0.000 0.512 161 G N -0.121 108.732 108.800 0.088 0.000 2.820 161 G HA2 0.595 4.554 3.960 -0.000 0.000 0.291 161 G HA3 0.595 4.554 3.960 -0.000 0.000 0.291 161 G C 0.446 175.371 174.900 0.042 0.000 1.323 161 G CA -0.225 44.903 45.100 0.047 0.000 1.055 161 G HN 0.864 nan 8.290 nan 0.000 0.520 162 G N -0.677 108.137 108.800 0.023 0.000 2.561 162 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.289 162 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.289 162 G C 0.779 175.691 174.900 0.021 0.000 1.169 162 G CA 1.295 46.406 45.100 0.018 0.000 0.980 162 G HN 2.081 nan 8.290 nan 0.000 0.550 163 T N -0.009 114.557 114.554 0.019 0.000 2.888 163 T HA 0.615 4.965 4.350 -0.000 0.000 0.301 163 T C 0.690 175.403 174.700 0.023 0.000 1.001 163 T CA 0.691 62.801 62.100 0.017 0.000 1.147 163 T CB 1.215 70.090 68.868 0.013 0.000 0.931 163 T HN 2.160 nan 8.240 nan 0.000 0.541 164 A N 4.840 127.669 122.820 0.016 0.000 2.498 164 A HA 0.468 4.788 4.320 -0.000 0.000 0.239 164 A C -0.823 176.767 177.584 0.009 0.000 1.068 164 A CA -1.203 50.842 52.037 0.012 0.000 0.766 164 A CB -0.519 18.483 19.000 0.004 0.000 1.003 164 A HN 0.857 nan 8.150 nan 0.000 0.497 165 P HA 0.417 nan 4.420 nan 0.000 0.211 165 P C 0.326 177.637 177.300 0.019 0.000 1.856 165 P CA 0.699 63.795 63.100 -0.006 0.000 0.962 165 P CB -0.325 31.355 31.700 -0.032 0.000 1.785 166 G N 1.137 109.978 108.800 0.067 0.000 2.730 166 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.686 166 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.686 166 G C -1.148 173.866 174.900 0.190 0.000 1.343 166 G CA -0.574 44.621 45.100 0.158 0.000 0.826 166 G HN 0.818 nan 8.290 nan 0.000 0.582 167 N N -1.165 117.657 118.700 0.203 0.000 2.745 167 N HA 0.625 5.365 4.740 -0.000 0.000 0.256 167 N C -1.140 174.423 175.510 0.088 0.000 1.268 167 N CA -0.388 52.735 53.050 0.121 0.000 0.887 167 N CB 1.816 40.328 38.487 0.041 0.000 1.575 167 N HN 1.899 nan 8.380 nan 0.000 0.496 168 Y N -0.951 119.275 120.300 -0.123 0.000 2.362 168 Y HA 0.555 5.105 4.550 -0.000 0.000 0.326 168 Y C -1.497 174.298 175.900 -0.175 0.000 1.083 168 Y CA -0.879 57.079 58.100 -0.238 0.000 1.073 168 Y CB 1.463 39.631 38.460 -0.486 0.000 1.211 168 Y HN 0.333 nan 8.280 nan 0.000 0.433 169 K N 4.078 124.438 120.400 -0.066 0.000 2.156 169 K HA 0.293 4.613 4.320 -0.000 0.000 0.271 169 K C -1.522 175.084 176.600 0.010 0.000 0.995 169 K CA -0.892 55.372 56.287 -0.039 0.000 0.890 169 K CB 1.736 34.243 32.500 0.011 0.000 1.073 169 K HN 0.772 nan 8.250 nan 0.000 0.454 170 Y N 2.715 123.043 120.300 0.046 0.000 2.539 170 Y HA 0.171 4.721 4.550 -0.000 0.000 0.352 170 Y C 0.537 176.467 175.900 0.051 0.000 1.004 170 Y CA -0.203 57.955 58.100 0.097 0.000 1.278 170 Y CB 0.056 38.562 38.460 0.078 0.000 1.136 170 Y HN 0.350 nan 8.280 nan 0.000 0.528 171 I N 1.982 122.645 120.570 0.155 0.000 3.217 171 I HA 0.427 4.597 4.170 -0.000 0.000 0.308 171 I C -0.396 175.769 176.117 0.080 0.000 1.091 171 I CA -1.551 59.804 61.300 0.093 0.000 1.013 171 I CB 1.169 39.201 38.000 0.054 0.000 1.250 171 I HN 0.172 nan 8.210 nan 0.000 0.496 172 K N 1.232 121.662 120.400 0.050 0.000 2.300 172 K HA 0.540 4.860 4.320 -0.000 0.000 0.264 172 K C 0.237 176.850 176.600 0.022 0.000 1.083 172 K CA 0.569 56.878 56.287 0.037 0.000 0.958 172 K CB 0.288 32.806 32.500 0.029 0.000 1.318 172 K HN 0.778 nan 8.250 nan 0.000 0.448 173 G N 1.801 110.610 108.800 0.015 0.000 2.490 173 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.214 173 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.214 173 G C 1.075 175.973 174.900 -0.003 0.000 1.151 173 G CA 0.510 45.612 45.100 0.003 0.000 0.684 173 G HN 0.615 nan 8.290 nan 0.000 0.518 174 T N -0.660 113.896 114.554 0.004 0.000 2.937 174 T HA 0.319 4.669 4.350 -0.000 0.000 0.260 174 T C 1.993 176.690 174.700 -0.005 0.000 1.051 174 T CA 1.723 63.823 62.100 0.001 0.000 1.141 174 T CB -0.243 68.629 68.868 0.007 0.000 0.879 174 T HN 1.759 nan 8.240 nan 0.000 0.459 175 S N 1.869 117.574 115.700 0.008 0.000 4.092 175 S HA -0.279 4.191 4.470 -0.000 0.000 0.538 175 S C 0.150 174.762 174.600 0.020 0.000 0.930 175 S CA 1.750 59.959 58.200 0.014 0.000 3.400 175 S CB -1.419 61.776 63.200 -0.008 0.000 2.347 175 S HN 1.065 nan 8.310 nan 0.000 0.539 176 Y N 0.928 121.132 120.300 -0.161 0.000 2.338 176 Y HA 0.686 5.236 4.550 -0.000 0.000 0.333 176 Y C -0.355 175.380 175.900 -0.275 0.000 0.968 176 Y CA -0.174 57.776 58.100 -0.250 0.000 1.123 176 Y CB 1.497 39.735 38.460 -0.369 0.000 1.165 176 Y HN 0.548 nan 8.280 nan 0.000 0.452 177 T N 1.633 116.111 114.554 -0.127 0.000 2.812 177 T HA 0.445 4.795 4.350 -0.000 0.000 0.282 177 T C -0.920 173.749 174.700 -0.051 0.000 0.990 177 T CA -0.679 61.347 62.100 -0.124 0.000 0.960 177 T CB 0.327 69.170 68.868 -0.041 0.000 0.948 177 T HN 0.568 nan 8.240 nan 0.000 0.438 178 Y N 3.178 123.505 120.300 0.044 0.000 2.717 178 Y HA 0.104 4.654 4.550 -0.000 0.000 0.330 178 Y C 1.714 177.639 175.900 0.040 0.000 1.217 178 Y CA -0.356 57.777 58.100 0.056 0.000 1.506 178 Y CB 0.132 38.599 38.460 0.012 0.000 1.268 178 Y HN 0.867 nan 8.280 nan 0.000 0.561 179 Y N 1.869 122.240 120.300 0.118 0.000 2.114 179 Y HA 0.268 4.818 4.550 -0.000 0.000 0.284 179 Y C 0.956 176.890 175.900 0.057 0.000 1.143 179 Y CA 0.734 58.868 58.100 0.058 0.000 1.135 179 Y CB -0.282 38.193 38.460 0.026 0.000 0.980 179 Y HN 0.561 nan 8.280 nan 0.000 0.499 180 G N -0.212 107.949 108.800 -1.064 0.000 2.368 180 G HA2 0.277 4.237 3.960 -0.000 0.000 0.293 180 G HA3 0.277 4.237 3.960 -0.000 0.000 0.293 180 G C -2.014 172.411 174.900 -0.791 0.000 1.467 180 G CA -1.007 43.566 45.100 -0.877 0.000 0.804 180 G HN 0.216 nan 8.290 nan 0.000 0.535 181 E N 0.386 120.354 120.200 -0.386 0.000 2.301 181 E HA 0.426 4.776 4.350 -0.000 0.000 0.275 181 E C 0.551 177.077 176.600 -0.124 0.000 1.030 181 E CA -0.285 55.988 56.400 -0.212 0.000 0.852 181 E CB 1.136 30.756 29.700 -0.133 0.000 1.060 181 E HN 0.592 nan 8.360 nan 0.000 0.401 182 S N 2.864 118.547 115.700 -0.028 0.000 2.509 182 S HA 0.015 4.485 4.470 -0.000 0.000 0.287 182 S C 0.103 174.711 174.600 0.014 0.000 1.248 182 S CA -0.348 57.876 58.200 0.040 0.000 1.089 182 S CB 0.332 63.567 63.200 0.060 0.000 0.900 182 S HN 0.737 nan 8.310 nan 0.000 0.496 183 D N 1.456 121.870 120.400 0.024 0.000 2.760 183 D HA -0.193 4.447 4.640 -0.000 0.000 0.244 183 D C 0.014 176.312 176.300 -0.003 0.000 1.123 183 D CA 0.689 54.697 54.000 0.014 0.000 0.719 183 D CB -1.553 39.255 40.800 0.014 0.000 1.045 183 D HN 0.746 nan 8.370 nan 0.000 0.426 184 I N -0.003 120.558 120.570 -0.014 0.000 3.083 184 I HA -0.137 4.033 4.170 -0.000 0.000 0.273 184 I C 1.658 177.772 176.117 -0.004 0.000 1.297 184 I CA 0.874 62.159 61.300 -0.026 0.000 1.452 184 I CB 0.029 37.998 38.000 -0.052 0.000 1.078 184 I HN 0.234 nan 8.210 nan 0.000 0.484 185 D N 0.858 121.262 120.400 0.007 0.000 2.350 185 D HA -0.190 4.450 4.640 -0.000 0.000 0.216 185 D C 2.069 178.377 176.300 0.015 0.000 0.968 185 D CA 0.740 54.751 54.000 0.018 0.000 0.894 185 D CB 0.189 41.002 40.800 0.021 0.000 0.909 185 D HN 0.391 nan 8.370 nan 0.000 0.520 186 R N -0.558 119.946 120.500 0.007 0.000 2.236 186 R HA 0.148 4.488 4.340 -0.000 0.000 0.208 186 R C 0.347 176.653 176.300 0.010 0.000 1.036 186 R CA 0.309 56.412 56.100 0.004 0.000 1.001 186 R CB -0.694 29.606 30.300 0.000 0.000 0.896 186 R HN 0.096 nan 8.270 nan 0.000 0.464 187 L N 2.102 123.333 121.223 0.013 0.000 2.281 187 L HA 0.364 4.704 4.340 -0.000 0.000 0.285 187 L C -0.371 176.526 176.870 0.045 0.000 1.074 187 L CA -0.401 54.452 54.840 0.022 0.000 0.817 187 L CB 1.341 43.405 42.059 0.008 0.000 1.168 187 L HN 0.276 nan 8.230 nan 0.000 0.434 188 S N 3.190 118.929 115.700 0.065 0.000 2.614 188 S HA 0.597 5.067 4.470 -0.000 0.000 0.275 188 S C -0.842 173.830 174.600 0.120 0.000 1.161 188 S CA -1.052 57.210 58.200 0.103 0.000 0.969 188 S CB 1.910 65.153 63.200 0.072 0.000 1.059 188 S HN 0.665 nan 8.310 nan 0.000 0.482 189 R N 2.086 122.633 120.500 0.078 0.000 2.445 189 R HA 0.541 4.881 4.340 -0.000 0.000 0.308 189 R C -1.803 174.519 176.300 0.036 0.000 0.961 189 R CA -0.704 55.453 56.100 0.095 0.000 0.862 189 R CB 0.901 31.233 30.300 0.053 0.000 1.144 189 R HN 0.756 nan 8.270 nan 0.000 0.447 190 W N 4.103 125.422 121.300 0.033 0.000 2.243 190 W HA 0.222 4.882 4.660 -0.000 0.000 0.331 190 W C -0.435 176.075 176.519 -0.015 0.000 0.895 190 W CA -0.541 56.810 57.345 0.010 0.000 1.580 190 W CB 0.826 30.249 29.460 -0.062 0.000 1.568 190 W HN 0.452 nan 8.180 nan 0.000 0.372 191 D N 2.389 122.864 120.400 0.124 0.000 2.358 191 D HA 0.138 4.778 4.640 -0.000 0.000 0.258 191 D C -0.373 175.978 176.300 0.085 0.000 1.223 191 D CA 0.076 54.127 54.000 0.086 0.000 0.886 191 D CB 0.706 41.528 40.800 0.037 0.000 1.120 191 D HN 0.216 nan 8.370 nan 0.000 0.482 192 I N 4.869 125.495 120.570 0.095 0.000 2.307 192 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 192 I C 1.570 177.726 176.117 0.065 0.000 1.054 192 I CA -0.304 61.045 61.300 0.082 0.000 1.218 192 I CB 1.066 39.132 38.000 0.111 0.000 1.398 192 I HN 0.211 nan 8.210 nan 0.000 0.475 193 K N 3.535 123.965 120.400 0.050 0.000 2.211 193 K HA 0.150 4.470 4.320 -0.000 0.000 0.201 193 K C 0.276 176.901 176.600 0.042 0.000 1.052 193 K CA 0.690 57.002 56.287 0.042 0.000 0.973 193 K CB 0.376 32.895 32.500 0.033 0.000 0.766 193 K HN 0.493 nan 8.250 nan 0.000 0.466 194 E N 0.838 121.067 120.200 0.049 0.000 2.336 194 E HA 0.112 4.462 4.350 -0.000 0.000 0.267 194 E C -1.162 175.473 176.600 0.058 0.000 0.906 194 E CA -0.507 55.926 56.400 0.054 0.000 0.781 194 E CB 1.803 31.542 29.700 0.066 0.000 1.261 194 E HN 0.074 nan 8.360 nan 0.000 0.436 195 E N 1.982 122.218 120.200 0.060 0.000 2.417 195 E HA 0.147 4.497 4.350 -0.000 0.000 0.261 195 E C -0.520 176.144 176.600 0.107 0.000 1.000 195 E CA -0.124 56.315 56.400 0.064 0.000 0.919 195 E CB 0.287 30.019 29.700 0.053 0.000 0.955 195 E HN 0.376 nan 8.360 nan 0.000 0.455 196 I N 2.541 123.169 120.570 0.097 0.000 2.648 196 I HA 0.333 4.503 4.170 -0.000 0.000 0.304 196 I C 0.087 176.317 176.117 0.188 0.000 1.009 196 I CA -0.568 60.804 61.300 0.120 0.000 1.114 196 I CB 1.263 39.288 38.000 0.041 0.000 1.293 196 I HN 0.571 nan 8.210 nan 0.000 0.449 197 F N 2.696 122.707 119.950 0.102 0.000 2.390 197 F HA 0.494 5.021 4.527 -0.000 0.000 0.281 197 F C 0.676 176.545 175.800 0.114 0.000 1.016 197 F CA 0.473 58.521 58.000 0.079 0.000 1.286 197 F CB -1.026 37.992 39.000 0.030 0.000 1.134 197 F HN 0.565 nan 8.300 nan 0.000 0.597 198 S N 0.330 115.784 115.700 -0.410 0.000 2.570 198 S HA 0.766 5.236 4.470 -0.000 0.000 0.286 198 S C -1.076 173.498 174.600 -0.044 0.000 1.099 198 S CA -0.698 57.377 58.200 -0.207 0.000 0.913 198 S CB 2.193 65.267 63.200 -0.210 0.000 1.085 198 S HN 0.556 nan 8.310 nan 0.000 0.480 199 F N -1.022 118.909 119.950 -0.032 0.000 2.654 199 F HA 0.733 5.260 4.527 -0.000 0.000 0.308 199 F C -1.069 174.805 175.800 0.125 0.000 1.108 199 F CA -1.312 56.726 58.000 0.064 0.000 0.957 199 F CB 1.578 40.678 39.000 0.166 0.000 1.309 199 F HN 0.505 nan 8.300 nan 0.000 0.446 200 M N 2.710 122.487 119.600 0.294 0.000 2.149 200 M HA 0.613 5.093 4.480 -0.000 0.000 0.342 200 M C -0.470 175.878 176.300 0.079 0.000 1.068 200 M CA -0.395 54.993 55.300 0.146 0.000 0.991 200 M CB 0.941 33.634 32.600 0.154 0.000 1.596 200 M HN 1.041 nan 8.290 nan 0.000 0.439 201 G N 5.098 113.836 108.800 -0.104 0.000 2.617 201 G HA2 0.735 4.695 3.960 -0.000 0.000 0.306 201 G HA3 0.735 4.695 3.960 -0.000 0.000 0.306 201 G C -1.363 173.247 174.900 -0.483 0.000 1.360 201 G CA -0.492 44.207 45.100 -0.669 0.000 0.983 201 G HN 0.665 nan 8.290 nan 0.000 0.496 202 I N 2.156 122.379 120.570 -0.578 0.000 2.354 202 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 202 I C -0.461 175.298 176.117 -0.597 0.000 1.007 202 I CA -0.402 60.605 61.300 -0.488 0.000 1.167 202 I CB 1.467 39.163 38.000 -0.506 0.000 1.320 202 I HN 0.147 nan 8.210 nan 0.000 0.458 203 L N 6.584 127.542 121.223 -0.442 0.000 2.307 203 L HA 0.480 4.820 4.340 -0.000 0.000 0.284 203 L C -1.113 175.553 176.870 -0.339 0.000 1.023 203 L CA -0.751 53.901 54.840 -0.312 0.000 0.810 203 L CB 0.666 42.674 42.059 -0.086 0.000 1.231 203 L HN 0.377 nan 8.230 nan 0.000 0.423 204 Y N 3.099 123.431 120.300 0.054 0.000 2.434 204 Y HA 0.400 4.950 4.550 -0.000 0.000 0.341 204 Y C -2.215 173.713 175.900 0.047 0.000 0.965 204 Y CA -2.750 55.392 58.100 0.070 0.000 1.205 204 Y CB 0.463 38.956 38.460 0.054 0.000 1.121 204 Y HN 0.384 nan 8.280 nan 0.000 0.507 205 P HA 0.190 nan 4.420 nan 0.000 0.274 205 P C 0.270 177.622 177.300 0.086 0.000 1.231 205 P CA -0.432 62.722 63.100 0.090 0.000 0.790 205 P CB 1.652 33.388 31.700 0.059 0.000 0.951 206 K N 0.607 121.041 120.400 0.056 0.000 2.216 206 K HA 0.228 4.548 4.320 -0.000 0.000 0.207 206 K C 0.223 176.842 176.600 0.031 0.000 1.041 206 K CA 0.555 56.867 56.287 0.043 0.000 0.966 206 K CB 0.076 32.594 32.500 0.030 0.000 0.955 206 K HN 0.305 nan 8.250 nan 0.000 0.468 207 L N 2.945 124.182 121.223 0.023 0.000 2.341 207 L HA 0.393 4.733 4.340 -0.000 0.000 0.278 207 L C -2.433 174.445 176.870 0.014 0.000 1.005 207 L CA -2.358 52.492 54.840 0.016 0.000 0.818 207 L CB 1.735 43.799 42.059 0.009 0.000 1.259 207 L HN 0.058 nan 8.230 nan 0.000 0.418 208 P HA 0.180 nan 4.420 nan 0.000 0.278 208 P C -0.583 176.719 177.300 0.005 0.000 1.238 208 P CA -0.241 62.864 63.100 0.008 0.000 0.794 208 P CB 1.138 32.842 31.700 0.006 0.000 0.955 209 K N -1.779 118.623 120.400 0.004 0.000 3.553 209 K HA -0.068 4.252 4.320 -0.000 0.000 0.303 209 K C -0.224 176.375 176.600 -0.002 0.000 1.327 209 K CA 1.054 57.342 56.287 0.000 0.000 0.983 209 K CB -2.287 30.213 32.500 -0.001 0.000 1.275 209 K HN 0.551 nan 8.250 nan 0.000 0.453 210 T N 2.422 116.976 114.554 0.000 0.000 2.797 210 T HA 0.331 4.681 4.350 -0.000 0.000 0.279 210 T C -2.651 172.047 174.700 -0.004 0.000 0.991 210 T CA -1.521 60.576 62.100 -0.005 0.000 0.979 210 T CB 1.719 70.585 68.868 -0.004 0.000 0.943 210 T HN -0.116 nan 8.240 nan 0.000 0.444 211 P HA 0.236 nan 4.420 nan 0.000 0.258 211 P C -1.105 176.188 177.300 -0.011 0.000 1.187 211 P CA -0.124 62.961 63.100 -0.024 0.000 0.767 211 P CB 0.061 31.727 31.700 -0.056 0.000 0.770 212 A N 3.367 126.204 122.820 0.029 0.000 2.330 212 A HA 0.863 5.183 4.320 -0.000 0.000 0.327 212 A C 0.457 178.105 177.584 0.108 0.000 1.155 212 A CA 0.077 52.146 52.037 0.052 0.000 0.803 212 A CB 1.414 20.451 19.000 0.062 0.000 1.208 212 A HN 0.721 nan 8.150 nan 0.000 0.477 213 G N -0.427 108.411 108.800 0.063 0.000 2.403 213 G HA2 0.547 4.507 3.960 -0.000 0.000 0.223 213 G HA3 0.547 4.507 3.960 -0.000 0.000 0.223 213 G C -0.779 174.108 174.900 -0.021 0.000 1.287 213 G CA 0.375 45.528 45.100 0.088 0.000 0.982 213 G HN 2.138 nan 8.290 nan 0.000 0.471 214 V N -1.601 118.282 119.914 -0.052 0.000 2.914 214 V HA 0.991 5.111 4.120 -0.000 0.000 0.314 214 V C -0.300 175.603 176.094 -0.319 0.000 1.084 214 V CA -0.525 61.628 62.300 -0.246 0.000 0.963 214 V CB 1.608 33.226 31.823 -0.342 0.000 1.025 214 V HN 1.469 nan 8.190 nan 0.000 0.432 215 R N 1.811 122.010 120.500 -0.503 0.000 2.807 215 R HA 0.774 5.114 4.340 -0.000 0.000 0.276 215 R C -2.059 173.814 176.300 -0.710 0.000 0.979 215 R CA -0.655 55.196 56.100 -0.415 0.000 0.928 215 R CB 2.136 32.297 30.300 -0.232 0.000 1.191 215 R HN 0.573 nan 8.270 nan 0.000 0.471 216 F N 1.915 121.655 119.950 -0.350 0.000 2.467 216 F HA 0.477 5.004 4.527 -0.000 0.000 0.336 216 F C -0.347 175.154 175.800 -0.498 0.000 1.123 216 F CA -0.853 56.858 58.000 -0.482 0.000 0.964 216 F CB 1.951 40.526 39.000 -0.707 0.000 1.136 216 F HN 0.157 nan 8.300 nan 0.000 0.447 217 L N 3.350 124.584 121.223 0.019 0.000 2.334 217 L HA 0.453 4.793 4.340 -0.000 0.000 0.276 217 L C -0.383 176.725 176.870 0.396 0.000 1.014 217 L CA -1.063 53.876 54.840 0.165 0.000 0.815 217 L CB 1.499 43.604 42.059 0.076 0.000 1.268 217 L HN 0.588 nan 8.230 nan 0.000 0.428 218 D N -0.132 120.504 120.400 0.393 0.000 2.447 218 D HA 0.014 4.654 4.640 -0.000 0.000 0.265 218 D C 0.630 177.006 176.300 0.126 0.000 1.250 218 D CA -0.469 53.668 54.000 0.229 0.000 1.046 218 D CB 0.378 41.237 40.800 0.099 0.000 1.095 218 D HN 0.594 nan 8.370 nan 0.000 0.555 219 D N -0.494 119.947 120.400 0.067 0.000 2.263 219 D HA -0.171 4.469 4.640 -0.000 0.000 0.208 219 D C 1.644 177.970 176.300 0.043 0.000 0.971 219 D CA 0.884 54.912 54.000 0.048 0.000 0.867 219 D CB -0.658 40.157 40.800 0.026 0.000 0.929 219 D HN 0.696 nan 8.370 nan 0.000 0.492 220 I N -4.823 115.774 120.570 0.046 0.000 3.928 220 I HA 0.494 4.664 4.170 -0.000 0.000 0.335 220 I C 1.244 177.387 176.117 0.045 0.000 1.325 220 I CA 0.080 61.403 61.300 0.038 0.000 1.107 220 I CB 0.172 38.190 38.000 0.029 0.000 1.014 220 I HN 0.026 nan 8.210 nan 0.000 0.400 221 G N 1.832 110.669 108.800 0.061 0.000 2.137 221 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.237 221 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.237 221 G C -0.408 174.529 174.900 0.062 0.000 1.002 221 G CA -0.234 44.900 45.100 0.057 0.000 0.702 221 G HN 0.494 nan 8.290 nan 0.000 0.515 222 N N 0.532 119.287 118.700 0.090 0.000 2.430 222 N HA 0.344 5.084 4.740 -0.000 0.000 0.292 222 N C -0.183 175.414 175.510 0.145 0.000 1.051 222 N CA -0.383 52.725 53.050 0.096 0.000 0.917 222 N CB 1.468 40.009 38.487 0.090 0.000 1.164 222 N HN 0.521 nan 8.380 nan 0.000 0.484 223 E N 1.867 122.119 120.200 0.086 0.000 2.316 223 E HA -0.001 4.349 4.350 -0.000 0.000 0.275 223 E C -0.081 176.588 176.600 0.115 0.000 1.029 223 E CA -0.076 56.349 56.400 0.040 0.000 0.871 223 E CB 0.484 30.174 29.700 -0.017 0.000 1.022 223 E HN 0.642 nan 8.360 nan 0.000 0.418 224 Y N 1.728 122.070 120.300 0.070 0.000 2.581 224 Y HA 0.374 4.923 4.550 -0.000 0.000 0.271 224 Y C 0.649 176.583 175.900 0.058 0.000 1.100 224 Y CA -0.364 57.766 58.100 0.051 0.000 1.281 224 Y CB 0.679 39.161 38.460 0.038 0.000 1.237 224 Y HN 0.316 nan 8.280 nan 0.000 0.514 225 T N 0.544 114.975 114.554 -0.205 0.000 2.923 225 T HA 0.787 5.137 4.350 -0.000 0.000 0.311 225 T C -1.962 172.782 174.700 0.074 0.000 1.183 225 T CA -0.163 61.921 62.100 -0.026 0.000 1.020 225 T CB 1.538 70.418 68.868 0.020 0.000 1.165 225 T HN 0.643 nan 8.240 nan 0.000 0.482 226 A N 3.851 126.764 122.820 0.155 0.000 2.456 226 A HA 0.683 5.003 4.320 -0.000 0.000 0.288 226 A C -1.005 176.620 177.584 0.068 0.000 1.042 226 A CA -0.664 51.434 52.037 0.101 0.000 0.738 226 A CB 0.784 19.763 19.000 -0.035 0.000 1.266 226 A HN 0.820 nan 8.150 nan 0.000 0.407 227 I N 2.634 123.225 120.570 0.035 0.000 2.287 227 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 227 I C -0.471 175.404 176.117 -0.403 0.000 1.069 227 I CA -0.643 60.496 61.300 -0.269 0.000 1.237 227 I CB 0.960 38.909 38.000 -0.086 0.000 1.418 227 I HN 0.287 nan 8.210 nan 0.000 0.481 228 V N 7.309 126.842 119.914 -0.636 0.000 2.656 228 V HA 0.547 4.667 4.120 -0.000 0.000 0.307 228 V C -0.932 174.721 176.094 -0.734 0.000 1.051 228 V CA -0.466 61.532 62.300 -0.503 0.000 0.893 228 V CB 2.413 34.087 31.823 -0.249 0.000 0.999 228 V HN 0.408 nan 8.190 nan 0.000 0.426 229 F N 4.436 124.287 119.950 -0.164 0.000 2.529 229 F HA 0.540 5.067 4.527 -0.000 0.000 0.320 229 F C 0.207 175.936 175.800 -0.117 0.000 1.118 229 F CA -0.889 57.010 58.000 -0.169 0.000 0.915 229 F CB 1.930 40.846 39.000 -0.139 0.000 1.161 229 F HN 0.398 nan 8.300 nan 0.000 0.445 230 K N 0.939 121.369 120.400 0.050 0.000 2.356 230 K HA 0.425 4.745 4.320 -0.000 0.000 0.243 230 K C -0.463 176.151 176.600 0.022 0.000 1.072 230 K CA -0.548 55.750 56.287 0.018 0.000 1.014 230 K CB 0.543 33.032 32.500 -0.019 0.000 1.523 230 K HN 0.658 nan 8.250 nan 0.000 0.455 231 T N -0.353 114.215 114.554 0.024 0.000 2.882 231 T HA 0.155 4.505 4.350 -0.000 0.000 0.287 231 T C 0.694 175.392 174.700 -0.003 0.000 1.014 231 T CA -0.515 61.586 62.100 0.002 0.000 1.049 231 T CB 1.461 70.320 68.868 -0.014 0.000 1.001 231 T HN 0.472 nan 8.240 nan 0.000 0.525 232 E N 0.450 120.644 120.200 -0.010 0.000 2.086 232 E HA 0.130 4.480 4.350 -0.000 0.000 0.190 232 E C 0.495 177.090 176.600 -0.008 0.000 0.975 232 E CA 0.949 57.344 56.400 -0.009 0.000 0.813 232 E CB 0.114 29.808 29.700 -0.011 0.000 0.768 232 E HN 0.669 nan 8.360 nan 0.000 0.457 233 Q N -0.864 118.928 119.800 -0.013 0.000 2.416 233 Q HA 0.430 4.770 4.340 -0.000 0.000 0.279 233 Q C -1.148 174.848 176.000 -0.008 0.000 1.101 233 Q CA -0.828 54.969 55.803 -0.009 0.000 0.830 233 Q CB 2.451 31.182 28.738 -0.012 0.000 1.402 233 Q HN -0.096 nan 8.270 nan 0.000 0.445 234 V N 2.125 122.041 119.914 0.003 0.000 2.425 234 V HA 0.048 4.168 4.120 -0.000 0.000 0.276 234 V C -0.047 176.054 176.094 0.011 0.000 1.017 234 V CA -0.442 61.866 62.300 0.013 0.000 1.062 234 V CB -0.238 31.601 31.823 0.027 0.000 0.997 234 V HN 0.547 nan 8.190 nan 0.000 0.476 235 Q N 2.965 122.766 119.800 0.001 0.000 2.327 235 Q HA 0.159 4.499 4.340 -0.000 0.000 0.254 235 Q C 0.711 176.737 176.000 0.044 0.000 0.952 235 Q CA -0.302 55.493 55.803 -0.014 0.000 0.884 235 Q CB 1.163 29.861 28.738 -0.065 0.000 1.224 235 Q HN 0.688 nan 8.270 nan 0.000 0.422 236 D N 1.048 121.487 120.400 0.065 0.000 2.123 236 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 236 D C 0.312 176.811 176.300 0.332 0.000 0.992 236 D CA 1.671 55.784 54.000 0.187 0.000 0.833 236 D CB 0.003 40.933 40.800 0.216 0.000 0.954 236 D HN 0.600 nan 8.370 nan 0.000 0.455 237 Y N -2.424 117.934 120.300 0.097 0.000 2.604 237 Y HA 0.527 5.077 4.550 -0.000 0.000 0.331 237 Y C -1.667 174.207 175.900 -0.043 0.000 1.158 237 Y CA -1.394 56.666 58.100 -0.067 0.000 1.056 237 Y CB 0.676 38.978 38.460 -0.263 0.000 1.330 237 Y HN -0.292 nan 8.280 nan 0.000 0.457 238 I N 3.765 124.327 120.570 -0.013 0.000 2.378 238 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 238 I C -1.058 175.073 176.117 0.024 0.000 0.992 238 I CA -0.872 60.388 61.300 -0.067 0.000 1.154 238 I CB 1.941 39.846 38.000 -0.157 0.000 1.315 238 I HN 0.669 nan 8.210 nan 0.000 0.448 239 L N 8.497 129.773 121.223 0.090 0.000 2.277 239 L HA 0.536 4.876 4.340 -0.000 0.000 0.284 239 L C -0.714 176.172 176.870 0.027 0.000 1.028 239 L CA -0.600 54.293 54.840 0.088 0.000 0.835 239 L CB 0.675 42.853 42.059 0.198 0.000 1.215 239 L HN 0.549 nan 8.230 nan 0.000 0.425 240 I N 2.235 122.806 120.570 0.002 0.000 2.406 240 I HA 0.589 4.759 4.170 -0.000 0.000 0.290 240 I C -0.812 175.248 176.117 -0.094 0.000 0.999 240 I CA -0.402 60.903 61.300 0.008 0.000 1.124 240 I CB 1.642 39.794 38.000 0.252 0.000 1.289 240 I HN 0.427 nan 8.210 nan 0.000 0.441 241 N N 3.607 122.151 118.700 -0.259 0.000 2.399 241 N HA 0.319 5.059 4.740 -0.000 0.000 0.284 241 N C 0.479 175.770 175.510 -0.366 0.000 1.025 241 N CA -0.098 52.805 53.050 -0.245 0.000 0.885 241 N CB 2.015 40.416 38.487 -0.143 0.000 1.339 241 N HN 0.842 nan 8.380 nan 0.000 0.487 242 T N -1.059 113.248 114.554 -0.411 0.000 3.100 242 T HA -0.011 4.339 4.350 -0.000 0.000 0.253 242 T C 0.557 175.178 174.700 -0.132 0.000 1.118 242 T CA -0.157 61.748 62.100 -0.325 0.000 1.058 242 T CB -0.149 68.331 68.868 -0.648 0.000 0.953 242 T HN 0.459 nan 8.240 nan 0.000 0.515 243 D N 2.416 122.748 120.400 -0.114 0.000 2.533 243 D HA -0.059 4.581 4.640 -0.000 0.000 0.236 243 D C 1.697 177.989 176.300 -0.014 0.000 1.137 243 D CA 0.386 54.366 54.000 -0.034 0.000 0.867 243 D CB 1.685 42.483 40.800 -0.004 0.000 1.170 243 D HN 0.143 nan 8.370 nan 0.000 0.474 244 V N 3.115 123.032 119.914 0.005 0.000 2.358 244 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 244 V C 1.711 177.786 176.094 -0.031 0.000 1.047 244 V CA 1.439 63.740 62.300 0.003 0.000 1.035 244 V CB -0.516 31.308 31.823 0.001 0.000 0.658 244 V HN 0.515 nan 8.190 nan 0.000 0.452 245 N N 2.005 120.646 118.700 -0.099 0.000 2.120 245 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 245 N C 0.639 176.164 175.510 0.025 0.000 1.024 245 N CA 1.864 54.842 53.050 -0.120 0.000 0.852 245 N CB -0.355 37.860 38.487 -0.453 0.000 1.003 245 N HN 0.936 nan 8.380 nan 0.000 0.424 246 D N -0.011 120.430 120.400 0.069 0.000 2.739 246 D HA 0.093 4.733 4.640 -0.000 0.000 0.335 246 D C -0.572 175.723 176.300 -0.009 0.000 1.216 246 D CA -0.307 53.741 54.000 0.080 0.000 0.808 246 D CB -0.583 40.321 40.800 0.173 0.000 1.121 246 D HN -0.026 nan 8.370 nan 0.000 0.499 247 E N 0.410 120.582 120.200 -0.046 0.000 2.465 247 E HA 0.142 4.492 4.350 -0.000 0.000 0.260 247 E C -0.597 175.854 176.600 -0.248 0.000 0.980 247 E CA 0.636 56.944 56.400 -0.153 0.000 0.927 247 E CB 0.646 30.324 29.700 -0.036 0.000 0.934 247 E HN 0.194 nan 8.360 nan 0.000 0.459 248 T N 4.305 118.579 114.554 -0.466 0.000 2.879 248 T HA 0.362 4.712 4.350 -0.000 0.000 0.290 248 T C -1.374 172.980 174.700 -0.577 0.000 0.993 248 T CA -0.503 61.387 62.100 -0.350 0.000 0.975 248 T CB 0.350 69.134 68.868 -0.139 0.000 0.981 248 T HN 0.287 nan 8.240 nan 0.000 0.439 249 Y N 3.135 123.480 120.300 0.075 0.000 2.592 249 Y HA 0.328 4.878 4.550 -0.000 0.000 0.354 249 Y C 0.209 176.049 175.900 -0.100 0.000 1.063 249 Y CA -1.120 57.003 58.100 0.038 0.000 1.205 249 Y CB 0.784 39.398 38.460 0.257 0.000 1.106 249 Y HN 0.519 nan 8.280 nan 0.000 0.649 250 Q N 0.319 120.109 119.800 -0.015 0.000 2.330 250 Q HA 0.771 5.111 4.340 -0.000 0.000 0.269 250 Q C -0.279 175.647 176.000 -0.123 0.000 1.022 250 Q CA -1.225 54.525 55.803 -0.087 0.000 0.796 250 Q CB 2.484 31.182 28.738 -0.066 0.000 1.271 250 Q HN 0.623 nan 8.270 nan 0.000 0.450 251 G N 2.402 111.046 108.800 -0.261 0.000 2.353 251 G HA2 0.404 4.364 3.960 -0.000 0.000 0.284 251 G HA3 0.404 4.364 3.960 -0.000 0.000 0.284 251 G C -1.548 173.148 174.900 -0.340 0.000 1.172 251 G CA -0.517 44.431 45.100 -0.253 0.000 0.854 251 G HN 0.600 nan 8.290 nan 0.000 0.485 252 W N 1.068 122.068 121.300 -0.499 0.000 2.529 252 W HA 0.580 5.240 4.660 -0.000 0.000 0.321 252 W C 0.282 176.572 176.519 -0.382 0.000 1.047 252 W CA -0.738 56.272 57.345 -0.559 0.000 1.216 252 W CB 2.169 30.935 29.460 -1.157 0.000 1.357 252 W HN 0.302 nan 8.180 nan 0.000 0.489 253 K N 3.141 123.514 120.400 -0.044 0.000 2.613 253 K HA 0.509 4.829 4.320 -0.000 0.000 0.248 253 K C 0.625 177.253 176.600 0.047 0.000 0.959 253 K CA 0.319 56.606 56.287 -0.000 0.000 0.855 253 K CB 0.908 33.385 32.500 -0.039 0.000 1.143 253 K HN 0.681 nan 8.250 nan 0.000 0.437 254 G N 2.138 111.002 108.800 0.107 0.000 2.574 254 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.301 254 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.301 254 G C 0.609 175.629 174.900 0.201 0.000 1.166 254 G CA 0.796 45.970 45.100 0.123 0.000 0.971 254 G HN 0.688 nan 8.290 nan 0.000 0.542 255 T N -1.710 112.937 114.554 0.154 0.000 3.054 255 T HA 0.486 4.836 4.350 -0.000 0.000 0.255 255 T C 0.713 175.467 174.700 0.089 0.000 1.035 255 T CA 1.268 63.492 62.100 0.207 0.000 0.941 255 T CB 0.287 69.235 68.868 0.133 0.000 1.026 255 T HN 0.873 nan 8.240 nan 0.000 0.533 256 T N 2.779 117.304 114.554 -0.048 0.000 2.767 256 T HA 0.706 5.056 4.350 -0.000 0.000 0.288 256 T C -0.114 174.237 174.700 -0.582 0.000 0.963 256 T CA -0.647 61.307 62.100 -0.244 0.000 1.019 256 T CB 1.365 70.139 68.868 -0.157 0.000 0.923 256 T HN 0.438 nan 8.240 nan 0.000 0.468 257 A N 3.658 125.964 122.820 -0.857 0.000 2.276 257 A HA 0.743 5.063 4.320 -0.000 0.000 0.316 257 A C -0.655 176.557 177.584 -0.619 0.000 1.229 257 A CA -0.644 50.659 52.037 -1.225 0.000 0.851 257 A CB 0.341 18.486 19.000 -1.425 0.000 1.165 257 A HN 0.758 nan 8.150 nan 0.000 0.513 258 L N 2.114 123.026 121.223 -0.518 0.000 2.346 258 L HA 0.389 4.729 4.340 -0.000 0.000 0.276 258 L C 0.084 176.826 176.870 -0.214 0.000 1.006 258 L CA -0.477 54.189 54.840 -0.290 0.000 0.817 258 L CB 1.857 43.773 42.059 -0.237 0.000 1.272 258 L HN 0.791 nan 8.230 nan 0.000 0.421 259 N N 3.455 122.087 118.700 -0.114 0.000 2.399 259 N HA 0.121 4.861 4.740 -0.000 0.000 0.259 259 N C 0.404 175.924 175.510 0.016 0.000 1.160 259 N CA 0.270 53.307 53.050 -0.022 0.000 0.946 259 N CB 0.435 38.941 38.487 0.030 0.000 1.156 259 N HN 0.643 nan 8.380 nan 0.000 0.489 260 L N 3.003 124.221 121.223 -0.009 0.000 2.558 260 L HA 0.046 4.386 4.340 -0.000 0.000 0.225 260 L C 1.412 178.401 176.870 0.198 0.000 1.128 260 L CA -0.020 54.794 54.840 -0.044 0.000 0.868 260 L CB -0.396 41.367 42.059 -0.493 0.000 1.006 260 L HN 0.535 nan 8.230 nan 0.000 0.454 261 F N 2.774 122.816 119.950 0.154 0.000 2.091 261 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 261 F C -0.513 175.376 175.800 0.148 0.000 1.103 261 F CA 1.895 59.990 58.000 0.159 0.000 1.228 261 F CB -1.081 38.051 39.000 0.220 0.000 0.984 261 F HN 0.110 nan 8.300 nan 0.000 0.477 262 P HA -0.079 nan 4.420 nan 0.000 0.225 262 P C 1.864 179.210 177.300 0.077 0.000 1.156 262 P CA 0.970 64.208 63.100 0.229 0.000 0.787 262 P CB 0.025 31.861 31.700 0.227 0.000 0.802 263 V N -1.237 118.685 119.914 0.014 0.000 3.129 263 V HA 0.005 4.125 4.120 -0.000 0.000 0.259 263 V C 1.404 177.403 176.094 -0.158 0.000 1.116 263 V CA 0.392 62.684 62.300 -0.013 0.000 1.127 263 V CB -0.650 31.199 31.823 0.043 0.000 0.742 263 V HN 0.160 nan 8.190 nan 0.000 0.474 264 M N 0.635 119.999 119.600 -0.394 0.000 2.250 264 M HA 0.031 4.511 4.480 -0.000 0.000 0.325 264 M C 0.089 175.777 176.300 -1.020 0.000 1.084 264 M CA 0.495 55.267 55.300 -0.880 0.000 1.161 264 M CB 0.271 32.103 32.600 -1.279 0.000 1.481 264 M HN 0.107 nan 8.290 nan 0.000 0.449 265 D N 3.577 123.501 120.400 -0.793 0.000 2.374 265 D HA 0.080 4.720 4.640 -0.000 0.000 0.240 265 D C 0.189 176.196 176.300 -0.488 0.000 1.229 265 D CA 0.010 53.711 54.000 -0.497 0.000 0.895 265 D CB 0.151 40.764 40.800 -0.312 0.000 1.046 265 D HN 0.462 nan 8.370 nan 0.000 0.498 266 F N 1.899 121.739 119.950 -0.184 0.000 2.325 266 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 266 F C 2.377 178.153 175.800 -0.039 0.000 1.090 266 F CA 0.436 58.366 58.000 -0.118 0.000 1.392 266 F CB -0.089 38.837 39.000 -0.122 0.000 1.053 266 F HN 0.429 nan 8.300 nan 0.000 0.521 267 E N 0.794 121.054 120.200 0.099 0.000 2.046 267 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 267 E C 2.254 178.875 176.600 0.035 0.000 0.982 267 E CA 0.944 57.380 56.400 0.059 0.000 0.800 267 E CB 0.025 29.744 29.700 0.033 0.000 0.756 267 E HN 0.332 nan 8.360 nan 0.000 0.449 268 R N -0.733 119.769 120.500 0.003 0.000 2.148 268 R HA -0.096 4.244 4.340 -0.000 0.000 0.223 268 R C 0.515 176.851 176.300 0.061 0.000 1.088 268 R CA 0.447 56.548 56.100 0.003 0.000 0.985 268 R CB -0.142 30.130 30.300 -0.046 0.000 0.880 268 R HN 0.175 nan 8.270 nan 0.000 0.451 269 Y N 1.940 122.188 120.300 -0.087 0.000 2.632 269 Y HA 0.096 4.646 4.550 -0.000 0.000 0.336 269 Y C 1.122 177.029 175.900 0.012 0.000 1.237 269 Y CA -0.630 57.437 58.100 -0.055 0.000 1.595 269 Y CB -0.255 38.121 38.460 -0.140 0.000 1.508 269 Y HN -0.175 nan 8.280 nan 0.000 0.480 270 R N 0.891 121.336 120.500 -0.092 0.000 2.112 270 R HA 0.043 4.383 4.340 -0.000 0.000 0.216 270 R C 0.181 176.369 176.300 -0.187 0.000 1.080 270 R CA 1.062 57.105 56.100 -0.095 0.000 0.996 270 R CB 0.408 30.707 30.300 -0.001 0.000 0.902 270 R HN 0.497 nan 8.270 nan 0.000 0.449 271 T N -1.710 112.708 114.554 -0.227 0.000 2.883 271 T HA 0.284 4.634 4.350 -0.000 0.000 0.301 271 T C -0.042 174.516 174.700 -0.238 0.000 1.158 271 T CA -0.729 61.255 62.100 -0.193 0.000 1.007 271 T CB 2.204 71.059 68.868 -0.022 0.000 1.186 271 T HN 0.083 nan 8.240 nan 0.000 0.499 272 R N 1.702 122.129 120.500 -0.121 0.000 2.175 272 R HA 0.308 4.648 4.340 -0.000 0.000 0.202 272 R C 0.528 176.883 176.300 0.092 0.000 1.018 272 R CA 0.160 56.277 56.100 0.029 0.000 1.029 272 R CB 0.196 30.538 30.300 0.070 0.000 0.959 272 R HN 0.486 nan 8.270 nan 0.000 0.480 273 I N 3.640 124.250 120.570 0.066 0.000 2.494 273 I HA 0.023 4.193 4.170 -0.000 0.000 0.289 273 I C 0.041 176.194 176.117 0.060 0.000 1.106 273 I CA -0.061 61.287 61.300 0.080 0.000 1.369 273 I CB 0.343 38.375 38.000 0.054 0.000 1.410 273 I HN 0.109 nan 8.210 nan 0.000 0.523 274 I N 6.630 127.217 120.570 0.028 0.000 2.342 274 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 274 I C 0.799 176.928 176.117 0.019 0.000 1.010 274 I CA -0.426 60.862 61.300 -0.020 0.000 1.308 274 I CB 0.541 38.375 38.000 -0.276 0.000 1.400 274 I HN 0.443 nan 8.210 nan 0.000 0.488 275 E N 5.223 125.420 120.200 -0.004 0.000 2.254 275 E HA 0.345 4.695 4.350 -0.000 0.000 0.261 275 E C -0.240 176.366 176.600 0.010 0.000 1.051 275 E CA -0.957 55.371 56.400 -0.120 0.000 0.902 275 E CB 1.121 30.570 29.700 -0.419 0.000 1.168 275 E HN 0.290 nan 8.360 nan 0.000 0.423 276 K N 0.587 120.982 120.400 -0.009 0.000 2.447 276 K HA 0.321 4.641 4.320 -0.000 0.000 0.281 276 K C 0.471 177.112 176.600 0.068 0.000 1.031 276 K CA 0.508 56.816 56.287 0.035 0.000 1.019 276 K CB 0.256 32.766 32.500 0.016 0.000 0.918 276 K HN 0.710 nan 8.250 nan 0.000 0.476 277 G N 2.016 110.880 108.800 0.107 0.000 2.530 277 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.081 277 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.081 277 G C -1.753 173.228 174.900 0.135 0.000 1.062 277 G CA -0.534 44.642 45.100 0.128 0.000 1.108 277 G HN 0.615 nan 8.290 nan 0.000 0.466 278 Q N -0.981 118.913 119.800 0.157 0.000 2.462 278 Q HA 0.754 5.094 4.340 -0.000 0.000 0.285 278 Q C -0.919 175.123 176.000 0.070 0.000 1.035 278 Q CA -0.973 54.905 55.803 0.125 0.000 0.799 278 Q CB 2.398 31.197 28.738 0.101 0.000 1.452 278 Q HN 0.718 nan 8.270 nan 0.000 0.404 279 M N 1.731 121.321 119.600 -0.018 0.000 2.268 279 M HA 0.414 4.894 4.480 -0.000 0.000 0.344 279 M C -1.340 174.750 176.300 -0.349 0.000 1.106 279 M CA -0.212 54.863 55.300 -0.375 0.000 1.010 279 M CB 1.662 33.903 32.600 -0.598 0.000 1.649 279 M HN 0.843 nan 8.290 nan 0.000 0.443 280 E N 4.727 124.677 120.200 -0.417 0.000 2.191 280 E HA 0.475 4.825 4.350 -0.000 0.000 0.274 280 E C -1.381 174.988 176.600 -0.385 0.000 0.948 280 E CA -0.725 55.499 56.400 -0.294 0.000 0.802 280 E CB 2.242 31.837 29.700 -0.175 0.000 1.137 280 E HN 0.687 nan 8.360 nan 0.000 0.397 281 L N 4.157 125.196 121.223 -0.306 0.000 2.257 281 L HA 0.439 4.779 4.340 -0.000 0.000 0.290 281 L C -0.252 176.531 176.870 -0.145 0.000 1.044 281 L CA -0.468 54.216 54.840 -0.261 0.000 0.810 281 L CB 0.294 42.214 42.059 -0.232 0.000 1.193 281 L HN 0.349 nan 8.230 nan 0.000 0.425 282 I N 3.619 124.114 120.570 -0.125 0.000 2.315 282 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 282 I C 0.627 176.719 176.117 -0.042 0.000 1.006 282 I CA -0.426 60.826 61.300 -0.080 0.000 1.265 282 I CB 0.932 38.880 38.000 -0.085 0.000 1.387 282 I HN 0.729 nan 8.210 nan 0.000 0.475 283 N N 5.059 123.743 118.700 -0.026 0.000 2.740 283 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 283 N C -1.530 173.988 175.510 0.012 0.000 1.062 283 N CA 0.858 53.905 53.050 -0.005 0.000 0.704 283 N CB -0.855 37.632 38.487 -0.001 0.000 0.968 283 N HN 0.564 nan 8.380 nan 0.000 0.547 284 L N -0.338 120.889 121.223 0.008 0.000 2.342 284 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 284 L C 1.522 178.419 176.870 0.045 0.000 1.008 284 L CA -0.168 54.694 54.840 0.036 0.000 0.818 284 L CB 1.769 43.843 42.059 0.024 0.000 1.296 284 L HN 0.226 nan 8.230 nan 0.000 0.427 285 S N 0.541 116.289 115.700 0.081 0.000 2.441 285 S HA 0.135 4.605 4.470 -0.000 0.000 0.224 285 S C 0.389 175.031 174.600 0.071 0.000 1.043 285 S CA 0.097 58.334 58.200 0.060 0.000 0.948 285 S CB 0.415 63.649 63.200 0.056 0.000 0.810 285 S HN 0.635 nan 8.310 nan 0.000 0.504 286 K N -0.027 120.473 120.400 0.166 0.000 2.551 286 K HA 0.668 4.988 4.320 -0.000 0.000 0.269 286 K C -2.273 174.570 176.600 0.405 0.000 0.949 286 K CA -0.515 55.913 56.287 0.235 0.000 0.849 286 K CB 2.072 34.632 32.500 0.099 0.000 1.411 286 K HN 0.273 nan 8.250 nan 0.000 0.432 287 A N 2.518 125.573 122.820 0.393 0.000 2.488 287 A HA 0.505 4.825 4.320 -0.000 0.000 0.298 287 A C -1.740 176.094 177.584 0.417 0.000 1.044 287 A CA -0.689 51.516 52.037 0.279 0.000 0.693 287 A CB 1.534 20.599 19.000 0.109 0.000 1.272 287 A HN 0.700 nan 8.150 nan 0.000 0.402 288 E N 1.119 121.401 120.200 0.137 0.000 2.191 288 E HA 0.576 4.926 4.350 -0.000 0.000 0.263 288 E C -1.768 174.777 176.600 -0.091 0.000 0.881 288 E CA -0.119 56.381 56.400 0.166 0.000 0.757 288 E CB 1.901 31.669 29.700 0.112 0.000 1.147 288 E HN 0.501 nan 8.360 nan 0.000 0.414 289 F N 1.727 121.805 119.950 0.213 0.000 2.546 289 F HA 0.451 4.978 4.527 -0.000 0.000 0.320 289 F C 0.193 176.038 175.800 0.075 0.000 1.076 289 F CA -0.917 57.174 58.000 0.152 0.000 0.928 289 F CB 1.665 40.767 39.000 0.169 0.000 1.189 289 F HN -0.011 nan 8.300 nan 0.000 0.465 290 K N 3.734 124.255 120.400 0.203 0.000 2.559 290 K HA 0.399 4.719 4.320 -0.000 0.000 0.249 290 K C -1.225 175.322 176.600 -0.089 0.000 0.958 290 K CA -0.451 55.777 56.287 -0.098 0.000 0.901 290 K CB 2.421 34.759 32.500 -0.270 0.000 1.124 290 K HN 0.573 nan 8.250 nan 0.000 0.437 291 I N 3.315 123.826 120.570 -0.099 0.000 2.396 291 I HA 0.135 4.305 4.170 -0.000 0.000 0.292 291 I C -0.119 175.943 176.117 -0.091 0.000 0.999 291 I CA -0.070 61.212 61.300 -0.030 0.000 1.310 291 I CB 0.502 38.506 38.000 0.007 0.000 1.404 291 I HN 0.363 nan 8.210 nan 0.000 0.496 292 K N 7.258 127.619 120.400 -0.064 0.000 2.616 292 K HA 0.545 4.865 4.320 -0.000 0.000 0.241 292 K C -1.042 175.455 176.600 -0.171 0.000 0.961 292 K CA -0.752 55.513 56.287 -0.036 0.000 0.942 292 K CB 1.159 33.723 32.500 0.108 0.000 1.153 292 K HN 0.468 nan 8.250 nan 0.000 0.452 293 R N 2.040 122.632 120.500 0.154 0.000 2.428 293 R HA 0.276 4.616 4.340 -0.000 0.000 0.294 293 R C -0.408 176.219 176.300 0.545 0.000 1.000 293 R CA -0.840 55.444 56.100 0.307 0.000 0.960 293 R CB 1.692 32.126 30.300 0.223 0.000 1.076 293 R HN 0.483 nan 8.270 nan 0.000 0.475 294 K N 1.006 121.780 120.400 0.624 0.000 2.118 294 K HA 0.492 4.812 4.320 -0.000 0.000 0.264 294 K C -1.087 175.694 176.600 0.301 0.000 1.000 294 K CA -0.303 56.263 56.287 0.466 0.000 0.929 294 K CB 1.335 33.931 32.500 0.161 0.000 1.021 294 K HN 0.694 nan 8.250 nan 0.000 0.463 295 A N 3.165 126.158 122.820 0.289 0.000 2.414 295 A HA 0.216 4.536 4.320 -0.000 0.000 0.286 295 A C -0.105 177.632 177.584 0.255 0.000 1.073 295 A CA -0.720 51.459 52.037 0.236 0.000 0.727 295 A CB 0.926 20.052 19.000 0.209 0.000 1.215 295 A HN 0.904 nan 8.150 nan 0.000 0.430 296 D N 0.945 121.469 120.400 0.207 0.000 2.084 296 D HA -0.061 4.579 4.640 -0.000 0.000 0.194 296 D C -0.186 176.312 176.300 0.330 0.000 0.990 296 D CA 2.065 56.187 54.000 0.203 0.000 0.826 296 D CB 0.193 41.083 40.800 0.151 0.000 0.971 296 D HN 0.478 nan 8.370 nan 0.000 0.453 297 F N 0.663 120.733 119.950 0.201 0.000 2.529 297 F HA 0.404 4.931 4.527 -0.000 0.000 0.320 297 F C -0.630 175.250 175.800 0.133 0.000 1.118 297 F CA -0.585 57.557 58.000 0.236 0.000 0.915 297 F CB 1.524 40.608 39.000 0.141 0.000 1.161 297 F HN -0.380 nan 8.300 nan 0.000 0.445 298 V N 0.000 119.568 119.914 -0.577 0.000 2.409 298 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 298 V CA 0.000 61.797 62.300 -0.838 0.000 1.235 298 V CB 0.000 31.214 31.823 -1.015 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556