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 2x54_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 0.722 176.731 176.094 -0.142 0.000 1.084 2 V CA -0.756 61.487 62.300 -0.095 0.000 1.089 2 V CB 1.117 32.906 31.823 -0.057 0.000 1.073 2 V HN 0.833 nan 8.190 nan 0.000 0.477 3 R N 2.453 122.861 120.500 -0.154 0.000 2.491 3 R HA 0.179 4.519 4.340 0.000 0.000 0.283 3 R C -0.896 175.272 176.300 -0.219 0.000 1.072 3 R CA -0.050 55.918 56.100 -0.221 0.000 1.048 3 R CB 0.645 30.829 30.300 -0.192 0.000 0.983 3 R HN 0.756 nan 8.270 nan 0.000 0.450 4 Q N 3.961 123.626 119.800 -0.224 0.000 2.330 4 Q HA 0.274 4.614 4.340 0.000 0.000 0.269 4 Q C -1.293 174.661 176.000 -0.077 0.000 1.022 4 Q CA -0.652 55.065 55.803 -0.143 0.000 0.796 4 Q CB 1.880 30.560 28.738 -0.098 0.000 1.271 4 Q HN 0.460 nan 8.270 nan 0.000 0.450 5 Y N 1.201 121.506 120.300 0.009 0.000 2.328 5 Y HA 0.409 4.959 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 1.482 39.919 38.460 -0.037 0.000 1.170 5 Y HN 0.269 nan 8.280 nan 0.000 0.470 6 K N 3.826 124.302 120.400 0.127 0.000 2.371 6 K HA 0.600 4.920 4.320 0.000 0.000 0.251 6 K C -1.368 175.204 176.600 -0.047 0.000 0.934 6 K CA -0.763 55.509 56.287 -0.025 0.000 0.798 6 K CB 2.220 34.691 32.500 -0.047 0.000 1.204 6 K HN 0.409 nan 8.250 nan 0.000 0.427 7 I N 3.756 124.249 120.570 -0.129 0.000 2.355 7 I HA 0.218 4.388 4.170 0.000 0.000 0.288 7 I C -0.334 175.747 176.117 -0.059 0.000 0.999 7 I CA -0.453 60.824 61.300 -0.038 0.000 1.163 7 I CB 0.945 38.936 38.000 -0.014 0.000 1.316 7 I HN 0.552 nan 8.210 nan 0.000 0.454 8 H N 4.669 123.797 119.070 0.097 0.000 2.457 8 H HA 0.253 4.809 4.556 0.000 0.000 0.335 8 H C 0.962 176.305 175.328 0.024 0.000 1.115 8 H CA -0.227 55.866 56.048 0.075 0.000 1.219 8 H CB 1.919 31.705 29.762 0.041 0.000 1.471 8 H HN 0.594 nan 8.280 nan 0.000 0.491 9 T N 0.668 115.300 114.554 0.130 0.000 2.643 9 T HA -0.163 4.187 4.350 0.000 0.000 0.256 9 T C 0.802 175.456 174.700 -0.078 0.000 1.061 9 T CA 0.665 62.783 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 -1.132 174.323 175.510 -0.092 0.000 1.023 10 N CA -0.527 52.439 53.050 -0.140 0.000 0.896 10 N CB 0.998 39.416 38.487 -0.115 0.000 1.233 10 N HN 0.401 nan 8.380 nan 0.000 0.512 11 L N 2.317 123.454 121.223 -0.142 0.000 2.468 11 L HA 0.277 4.617 4.340 0.000 0.000 0.254 11 L C 0.093 176.838 176.870 -0.208 0.000 1.171 11 L CA 0.215 54.914 54.840 -0.235 0.000 0.809 11 L CB 0.456 42.267 42.059 -0.414 0.000 1.155 11 L HN 0.952 nan 8.230 nan 0.000 0.473 12 D N -0.783 119.458 120.400 -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 0.923 54.863 54.000 -0.100 0.000 0.736 12 D CB -1.882 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 -2.275 106.492 108.800 -0.055 0.000 2.719 13 G HA2 0.516 4.477 3.960 0.000 0.000 0.298 13 G HA3 0.516 4.477 3.960 0.000 0.000 0.298 13 G C 0.887 175.773 174.900 -0.024 0.000 1.411 13 G CA -0.113 44.969 45.100 -0.030 0.000 0.991 13 G HN 0.410 nan 8.290 nan 0.000 0.509 14 T N -1.472 113.071 114.554 -0.019 0.000 2.833 14 T HA -0.158 4.192 4.350 0.000 0.000 0.269 14 T C 1.258 175.956 174.700 -0.003 0.000 1.054 14 T CA 1.895 63.984 62.100 -0.017 0.000 1.135 14 T CB -0.278 68.575 68.868 -0.024 0.000 0.869 14 T HN 0.546 nan 8.240 nan 0.000 0.466 15 D N 0.771 121.174 120.400 0.005 0.000 2.538 15 D HA 0.229 4.869 4.640 0.000 0.000 0.234 15 D C -0.158 176.149 176.300 0.012 0.000 1.191 15 D CA -0.581 53.426 54.000 0.011 0.000 0.828 15 D CB -0.418 40.393 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 -0.567 175.756 176.300 0.038 0.000 1.120 16 D CA -0.134 53.887 54.000 0.036 0.000 0.890 16 D CB 0.810 41.642 40.800 0.055 0.000 1.201 16 D HN 0.087 nan 8.370 nan 0.000 0.433 17 K N 2.645 123.080 120.400 0.058 0.000 2.471 17 K HA 0.469 4.789 4.320 0.000 0.000 0.252 17 K C -1.681 174.940 176.600 0.035 0.000 0.938 17 K CA -0.858 55.444 56.287 0.026 0.000 0.796 17 K CB 1.347 33.885 32.500 0.063 0.000 1.161 17 K HN 0.229 nan 8.250 nan 0.000 0.425 18 V N 3.843 123.703 119.914 -0.090 0.000 2.435 18 V HA 0.454 4.574 4.120 0.000 0.000 0.290 18 V C -1.061 174.909 176.094 -0.207 0.000 1.030 18 V CA -0.779 61.423 62.300 -0.164 0.000 0.881 18 V CB 0.983 32.675 31.823 -0.218 0.000 0.983 18 V HN 0.706 nan 8.190 nan 0.000 0.445 19 W N 1.970 123.161 121.300 -0.182 0.000 2.417 19 W HA 0.446 5.106 4.660 0.000 0.000 0.315 19 W C -0.026 176.350 176.519 -0.239 0.000 1.045 19 W CA -0.483 56.767 57.345 -0.157 0.000 1.221 19 W CB 1.239 30.675 29.460 -0.040 0.000 1.309 19 W HN 0.458 nan 8.180 nan 0.000 0.453 20 D N 2.946 123.317 120.400 -0.048 0.000 2.393 20 D HA 0.068 4.708 4.640 0.000 0.000 0.232 20 D C 1.068 177.277 176.300 -0.152 0.000 1.192 20 D CA 0.072 54.010 54.000 -0.103 0.000 0.882 20 D CB 1.302 42.037 40.800 -0.108 0.000 1.038 20 D HN 0.316 nan 8.370 nan 0.000 0.499 21 V N 1.550 121.324 119.914 -0.233 0.000 3.306 21 V HA -0.023 4.097 4.120 0.000 0.000 0.264 21 V C 1.693 177.661 176.094 -0.211 0.000 1.149 21 V CA 0.807 62.881 62.300 -0.376 0.000 1.143 21 V CB -0.409 30.869 31.823 -0.908 0.000 0.767 21 V HN 0.334 nan 8.190 nan 0.000 0.476 22 T N 0.977 115.460 114.554 -0.118 0.000 2.901 22 T HA 0.057 4.407 4.350 0.000 0.000 0.252 22 T C 1.713 176.333 174.700 -0.132 0.000 1.035 22 T CA 1.489 63.525 62.100 -0.107 0.000 1.142 22 T CB -0.195 68.635 68.868 -0.064 0.000 0.869 22 T HN 0.516 nan 8.240 nan 0.000 0.442 23 N N 0.460 119.084 118.700 -0.126 0.000 2.463 23 N HA 0.176 4.916 4.740 0.000 0.000 0.183 23 N C 1.283 176.703 175.510 -0.150 0.000 1.064 23 N CA 0.191 53.161 53.050 -0.133 0.000 0.879 23 N CB -0.030 38.394 38.487 -0.105 0.000 1.148 23 N HN 0.345 nan 8.380 nan 0.000 0.451 24 G N 1.430 110.155 108.800 -0.125 0.000 2.583 24 G HA2 -0.003 3.957 3.960 0.000 0.000 0.275 24 G HA3 -0.003 3.957 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 -1.362 119.054 120.400 0.026 0.000 2.097 25 K HA -0.019 4.301 4.320 0.000 0.000 0.205 25 K C 0.884 177.627 176.600 0.238 0.000 1.050 25 K CA 0.441 56.819 56.287 0.151 0.000 0.938 25 K CB -0.303 32.271 32.500 0.124 0.000 0.718 25 K HN 0.120 nan 8.250 nan 0.000 0.442 26 V N 2.944 122.912 119.914 0.089 0.000 2.348 26 V HA 0.148 4.268 4.120 0.000 0.000 0.270 26 V C -0.197 175.789 176.094 -0.179 0.000 1.037 26 V CA -0.400 61.839 62.300 -0.102 0.000 0.872 26 V CB 0.819 32.377 31.823 -0.442 0.000 1.002 26 V HN 0.156 nan 8.190 nan 0.000 0.464 27 R N 4.722 125.227 120.500 0.008 0.000 2.637 27 R HA 0.545 4.885 4.340 0.000 0.000 0.291 27 R C -1.343 174.963 176.300 0.009 0.000 0.963 27 R CA -0.698 55.354 56.100 -0.079 0.000 0.901 27 R CB 2.039 32.331 30.300 -0.014 0.000 1.160 27 R HN 0.427 nan 8.270 nan 0.000 0.457 28 F N 2.439 122.195 119.950 -0.323 0.000 2.408 28 F HA 0.417 4.944 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 -0.951 56.921 58.000 -0.214 0.000 1.096 28 F CB 0.699 39.367 39.000 -0.554 0.000 1.129 28 F HN 0.359 nan 8.300 nan 0.000 0.486 29 Y N -0.360 120.216 120.300 0.460 0.000 2.581 29 Y HA 0.299 4.849 4.550 0.000 0.000 0.345 29 Y C -0.220 175.882 175.900 0.338 0.000 1.036 29 Y CA -1.520 56.809 58.100 0.382 0.000 1.042 29 Y CB 1.349 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 1.444 121.511 119.800 0.446 0.000 2.434 30 Q HA -0.176 4.164 4.340 0.000 0.000 0.366 30 Q C -2.542 173.506 176.000 0.080 0.000 1.398 30 Q CA -0.242 55.703 55.803 0.236 0.000 1.074 30 Q CB -0.960 27.873 28.738 0.159 0.000 1.236 30 Q HN 0.219 nan 8.270 nan 0.000 0.329 31 P HA -0.079 nan 4.420 nan 0.000 0.268 31 P C 0.729 177.885 177.300 -0.239 0.000 1.204 31 P CA 0.529 63.366 63.100 -0.438 0.000 0.768 31 P CB 1.351 32.855 31.700 -0.328 0.000 0.842 32 S N 2.858 118.378 115.700 -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 1.040 59.151 58.200 -0.148 0.000 1.037 32 S CB -0.616 62.495 63.200 -0.148 0.000 0.956 32 S HN 0.593 nan 8.310 nan 0.000 0.428 33 N N -0.563 118.082 118.700 -0.092 0.000 2.369 33 N HA 0.464 5.204 4.740 0.000 0.000 0.287 33 N C -0.627 174.890 175.510 0.011 0.000 1.067 33 N CA -0.451 52.595 53.050 -0.007 0.000 0.888 33 N CB 1.681 40.174 38.487 0.011 0.000 1.616 33 N HN 0.246 nan 8.380 nan 0.000 0.482 34 L N 1.074 122.364 121.223 0.112 0.000 2.766 34 L HA 0.469 4.809 4.340 0.000 0.000 0.242 34 L C 1.543 178.588 176.870 0.291 0.000 1.136 34 L CA -0.154 54.812 54.840 0.210 0.000 0.933 34 L CB 0.259 42.486 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 0.480 4.440 3.960 0.000 0.000 0.225 35 G HA3 0.480 4.440 3.960 0.000 0.000 0.225 35 G C -0.566 174.526 174.900 0.319 0.000 1.521 35 G CA -0.064 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 -3.761 117.606 121.223 0.240 0.000 2.540 36 L HA 0.668 5.008 4.340 0.000 0.000 0.256 36 L C -1.010 175.901 176.870 0.069 0.000 1.001 36 L CA -1.094 53.826 54.840 0.133 0.000 0.843 36 L CB 1.698 43.852 42.059 0.157 0.000 1.436 36 L HN 0.479 nan 8.230 nan 0.000 0.410 37 Q N 0.193 120.016 119.800 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 -0.707 55.109 55.803 0.021 0.000 0.832 37 Q CB 2.337 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 0.796 116.503 115.700 0.011 0.000 2.571 38 S HA 0.482 4.952 4.470 0.000 0.000 0.284 38 S C -1.276 173.329 174.600 0.008 0.000 1.128 38 S CA -0.537 57.668 58.200 0.009 0.000 0.970 38 S CB 1.644 64.850 63.200 0.009 0.000 1.039 38 S HN 0.533 nan 8.310 nan 0.000 0.485 39 T N 3.880 118.439 114.554 0.009 0.000 2.947 39 T HA 0.360 4.710 4.350 0.000 0.000 0.337 39 T C 0.626 175.336 174.700 0.015 0.000 1.139 39 T CA -0.667 61.440 62.100 0.012 0.000 0.992 39 T CB -0.334 68.540 68.868 0.010 0.000 1.043 39 T HN 0.692 nan 8.240 nan 0.000 0.498 40 N N 4.207 122.918 118.700 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 0.677 nan 8.380 nan 0.000 0.454 41 N N 0.798 119.525 118.700 0.045 0.000 2.738 41 N HA -0.173 4.567 4.740 0.000 0.000 0.249 41 N C -0.776 174.800 175.510 0.110 0.000 1.047 41 N CA 0.520 53.610 53.050 0.067 0.000 0.707 41 N CB -1.825 36.695 38.487 0.054 0.000 0.937 41 N HN 0.404 nan 8.380 nan 0.000 0.545 42 I N 1.076 121.703 120.570 0.095 0.000 2.322 42 I HA 0.158 4.328 4.170 0.000 0.000 0.292 42 I C 0.857 177.065 176.117 0.152 0.000 1.060 42 I CA -0.423 60.933 61.300 0.095 0.000 1.309 42 I CB 0.285 38.304 38.000 0.033 0.000 1.415 42 I HN 0.166 nan 8.210 nan 0.000 0.492 43 W N 7.759 129.056 121.300 -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 -0.883 56.460 57.345 -0.004 0.000 1.220 43 W CB 1.022 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 3.176 122.667 119.800 -0.515 0.000 2.331 44 Q HA 0.318 4.658 4.340 0.000 0.000 0.267 44 Q C -0.793 174.658 176.000 -0.915 0.000 1.006 44 Q CA -0.559 54.829 55.803 -0.691 0.000 0.818 44 Q CB 2.509 31.069 28.738 -0.297 0.000 1.276 44 Q HN 0.423 nan 8.270 nan 0.000 0.450 45 S N 2.422 117.555 115.700 -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 0.224 63.116 63.200 -0.514 0.000 0.995 45 S HN 0.830 nan 8.310 nan 0.000 0.468 46 N N 3.511 122.121 118.700 -0.151 0.000 2.714 46 N HA -0.219 4.521 4.740 0.000 0.000 0.252 46 N C 0.893 176.345 175.510 -0.096 0.000 1.014 46 N CA 1.721 54.718 53.050 -0.088 0.000 0.735 46 N CB -1.161 37.294 38.487 -0.053 0.000 0.924 46 N HN 1.304 nan 8.380 nan 0.000 0.540 47 G N -1.649 107.082 108.800 -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 0.410 45.450 45.100 -0.100 0.000 0.619 47 G HN 0.543 nan 8.290 nan 0.000 0.525 48 I N 2.044 122.525 120.570 -0.148 0.000 2.474 48 I HA 0.544 4.714 4.170 0.000 0.000 0.287 48 I C 1.108 177.091 176.117 -0.224 0.000 1.048 48 I CA 0.223 61.432 61.300 -0.152 0.000 1.383 48 I CB 1.406 39.328 38.000 -0.130 0.000 1.412 48 I HN 0.194 nan 8.210 nan 0.000 0.531 49 G N 5.417 114.111 108.800 -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 -0.843 173.957 174.900 -0.166 0.000 1.129 49 G CA -0.376 44.607 45.100 -0.195 0.000 0.899 49 G HN 0.384 nan 8.290 nan 0.000 0.448 50 V N 4.121 123.906 119.914 -0.216 0.000 2.417 50 V HA 0.480 4.600 4.120 0.000 0.000 0.291 50 V C 0.152 176.251 176.094 0.009 0.000 1.024 50 V CA -0.681 61.566 62.300 -0.087 0.000 0.861 50 V CB 1.600 33.389 31.823 -0.058 0.000 0.985 50 V HN 0.822 nan 8.190 nan 0.000 0.436 51 M N 3.995 123.616 119.600 0.034 0.000 2.205 51 M HA 0.605 5.086 4.480 0.000 0.000 0.344 51 M C 0.743 177.084 176.300 0.068 0.000 1.085 51 M CA -0.222 55.108 55.300 0.050 0.000 1.001 51 M CB 1.515 34.128 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 -0.498 174.425 174.900 0.039 0.000 1.786 52 G CA 0.102 45.241 45.100 0.065 0.000 1.055 52 G HN 0.694 nan 8.290 nan 0.000 0.528 53 T N -1.173 113.399 114.554 0.030 0.000 2.807 53 T HA 0.562 4.912 4.350 0.000 0.000 0.279 53 T C -0.143 174.567 174.700 0.017 0.000 0.993 53 T CA -0.823 61.288 62.100 0.019 0.000 0.970 53 T CB 1.759 70.635 68.868 0.013 0.000 0.950 53 T HN 0.677 nan 8.240 nan 0.000 0.441 54 R N 1.776 122.284 120.500 0.014 0.000 2.242 54 R HA 0.396 4.736 4.340 0.000 0.000 0.334 54 R C -0.567 175.737 176.300 0.008 0.000 1.071 54 R CA -0.528 55.580 56.100 0.012 0.000 0.922 54 R CB 0.105 30.413 30.300 0.013 0.000 1.023 54 R HN 0.697 nan 8.270 nan 0.000 0.458 55 S N 4.230 119.934 115.700 0.006 0.000 2.466 55 S HA 0.264 4.734 4.470 0.000 0.000 0.313 55 S C 0.188 174.788 174.600 0.000 0.000 1.078 55 S CA -0.951 57.249 58.200 -0.000 0.000 1.115 55 S CB 0.085 63.283 63.200 -0.004 0.000 1.006 55 S HN 0.550 nan 8.310 nan 0.000 0.487 56 I N 3.743 124.314 120.570 0.002 0.000 2.671 56 I HA 0.069 4.239 4.170 0.000 0.000 0.285 56 I C 0.684 176.799 176.117 -0.003 0.000 1.148 56 I CA 0.793 62.097 61.300 0.007 0.000 1.386 56 I CB -0.171 37.840 38.000 0.019 0.000 1.406 56 I HN 0.524 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 61.290 62.100 -0.011 0.000 1.012 57 T CB 0.973 69.837 68.868 -0.008 0.000 0.936 57 T HN 0.343 nan 8.240 nan 0.000 0.457 58 Q N 3.455 123.237 119.800 -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 -2.050 53.725 55.803 -0.047 0.000 0.909 58 Q CB 1.729 30.413 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 -0.712 176.561 177.300 -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 0.814 120.595 119.800 -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 0.447 56.237 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 1.995 122.543 120.570 -0.037 0.000 2.336 61 I HA 0.214 4.384 4.170 0.000 0.000 0.292 61 I C 0.135 176.159 176.117 -0.155 0.000 0.991 61 I CA -0.292 60.911 61.300 -0.162 0.000 1.227 61 I CB 1.137 39.000 38.000 -0.227 0.000 1.366 61 I HN 0.545 nan 8.210 nan 0.000 0.466 62 E N 6.722 126.748 120.200 -0.290 0.000 2.129 62 E HA 0.442 4.792 4.350 0.000 0.000 0.268 62 E C -1.613 174.767 176.600 -0.367 0.000 0.900 62 E CA -0.582 55.687 56.400 -0.219 0.000 0.755 62 E CB 1.115 30.735 29.700 -0.133 0.000 1.117 62 E HN 0.356 nan 8.360 nan 0.000 0.410 63 F N 2.566 122.401 119.950 -0.192 0.000 2.458 63 F HA 0.352 4.879 4.527 0.000 0.000 0.330 63 F C 0.713 176.435 175.800 -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 40.054 39.000 -0.682 0.000 1.170 63 F HN 0.236 nan 8.300 nan 0.000 0.478 64 K N 3.253 123.781 120.400 0.214 0.000 2.183 64 K HA 0.277 4.597 4.320 0.000 0.000 0.272 64 K C -0.952 175.820 176.600 0.286 0.000 1.113 64 K CA -0.598 55.814 56.287 0.208 0.000 0.949 64 K CB 0.177 32.812 32.500 0.225 0.000 1.365 64 K HN 0.477 nan 8.250 nan 0.000 0.420 65 L N 3.545 124.896 121.223 0.213 0.000 2.369 65 L HA 0.201 4.541 4.340 0.000 0.000 0.279 65 L C -0.723 176.280 176.870 0.221 0.000 1.108 65 L CA 0.416 55.415 54.840 0.264 0.000 0.852 65 L CB 0.663 42.875 42.059 0.255 0.000 1.169 65 L HN 0.411 nan 8.230 nan 0.000 0.452 66 E N 2.129 122.470 120.200 0.234 0.000 2.212 66 E HA 0.599 4.949 4.350 0.000 0.000 0.268 66 E C -0.776 175.814 176.600 -0.017 0.000 0.902 66 E CA -0.440 56.021 56.400 0.102 0.000 0.779 66 E CB 1.705 31.497 29.700 0.152 0.000 1.172 66 E HN 0.707 nan 8.360 nan 0.000 0.409 67 T N -0.845 113.618 114.554 -0.152 0.000 2.888 67 T HA 0.540 4.890 4.350 0.000 0.000 0.284 67 T C -0.302 174.214 174.700 -0.308 0.000 1.017 67 T CA -0.615 61.422 62.100 -0.105 0.000 1.022 67 T CB 0.455 69.300 68.868 -0.039 0.000 1.013 67 T HN 0.324 nan 8.240 nan 0.000 0.465 68 F N 1.143 121.134 119.950 0.069 0.000 2.879 68 F HA 0.460 4.987 4.527 0.000 0.000 0.354 68 F C 1.403 177.233 175.800 0.051 0.000 1.291 68 F CA -0.991 57.049 58.000 0.067 0.000 1.238 68 F CB 0.391 39.429 39.000 0.063 0.000 1.005 68 F HN 0.953 nan 8.300 nan 0.000 0.508 69 G N 0.146 109.028 108.800 0.137 0.000 2.569 69 G HA2 0.166 4.126 3.960 0.000 0.000 0.249 69 G HA3 0.166 4.126 3.960 0.000 0.000 0.249 69 G C 0.618 175.570 174.900 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 -0.670 119.573 120.200 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 0.789 57.224 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 0.472 nan 8.360 nan 0.000 0.482 71 S N -1.054 114.673 115.700 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 1.277 64.502 63.200 0.042 0.000 1.121 71 S HN 0.043 nan 8.310 nan 0.000 0.479 72 L N 0.835 122.078 121.223 0.033 0.000 2.079 72 L HA -0.117 4.223 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 56.818 54.840 0.036 0.000 0.752 72 L CB -0.361 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 -0.042 120.245 120.200 0.145 0.000 2.038 73 E HA -0.322 4.028 4.350 0.000 0.000 0.195 73 E C 2.020 178.703 176.600 0.140 0.000 1.000 73 E CA 1.769 58.255 56.400 0.143 0.000 0.803 73 E CB -0.004 29.743 29.700 0.078 0.000 0.750 73 E HN 0.472 nan 8.360 nan 0.000 0.448 74 E N 0.075 120.333 120.200 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 1.224 57.673 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 -0.545 118.197 118.700 0.069 0.000 2.223 75 N HA -0.164 4.576 4.740 0.000 0.000 0.185 75 N C 1.503 176.975 175.510 -0.063 0.000 1.016 75 N CA 1.000 54.067 53.050 0.029 0.000 0.863 75 N CB -0.147 38.385 38.487 0.074 0.000 0.983 75 N HN 0.295 nan 8.380 nan 0.000 0.429 76 Y N 1.035 121.360 120.300 0.042 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 0.874 58.981 58.100 0.012 0.000 1.178 76 Y CB -0.255 38.245 38.460 0.066 0.000 1.010 76 Y HN 0.010 nan 8.280 nan 0.000 0.536 77 Q N 0.332 120.229 119.800 0.160 0.000 2.119 77 Q HA -0.115 4.225 4.340 0.000 0.000 0.201 77 Q C 2.032 178.091 176.000 0.099 0.000 0.972 77 Q CA 1.378 57.248 55.803 0.112 0.000 0.847 77 Q CB -0.460 28.337 28.738 0.099 0.000 0.903 77 Q HN 0.512 nan 8.270 nan 0.000 0.433 78 L N -0.796 120.468 121.223 0.069 0.000 2.046 78 L HA -0.196 4.144 4.340 0.000 0.000 0.208 78 L C 2.293 179.172 176.870 0.016 0.000 1.077 78 L CA 0.965 55.855 54.840 0.082 0.000 0.747 78 L CB -0.346 41.734 42.059 0.034 0.000 0.896 78 L HN 0.375 nan 8.230 nan 0.000 0.432 79 M N -0.704 118.810 119.600 -0.143 0.000 2.160 79 M HA -0.184 4.296 4.480 0.000 0.000 0.264 79 M C 2.284 178.555 176.300 -0.049 0.000 1.073 79 M CA 1.478 56.664 55.300 -0.189 0.000 1.142 79 M CB -0.773 31.515 32.600 -0.520 0.000 1.358 79 M HN 0.151 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 1.892 58.201 56.287 0.037 0.000 0.928 80 K CB 0.073 32.613 32.500 0.066 0.000 0.713 80 K HN 0.163 nan 8.250 nan 0.000 0.442 81 D N -0.073 120.390 120.400 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 -0.401 40.621 40.800 0.370 0.000 0.983 81 D HN 0.141 nan 8.370 nan 0.000 0.453 82 F N 1.350 121.119 119.950 -0.303 0.000 2.095 82 F HA -0.225 4.302 4.527 0.000 0.000 0.298 82 F C 2.126 177.648 175.800 -0.463 0.000 1.104 82 F CA 1.125 58.603 58.000 -0.869 0.000 1.232 82 F CB -0.433 37.950 39.000 -1.028 0.000 0.987 82 F HN -0.175 nan 8.300 nan 0.000 0.475 83 V N 0.624 120.339 119.914 -0.333 0.000 2.358 83 V HA -0.286 3.834 4.120 0.000 0.000 0.246 83 V C 2.153 178.108 176.094 -0.232 0.000 1.047 83 V CA 2.020 64.130 62.300 -0.317 0.000 1.035 83 V CB -0.870 30.862 31.823 -0.152 0.000 0.658 83 V HN 0.345 nan 8.190 nan 0.000 0.452 84 N N 0.326 118.947 118.700 -0.132 0.000 2.244 84 N HA -0.134 4.606 4.740 0.000 0.000 0.183 84 N C 1.504 176.971 175.510 -0.072 0.000 1.016 84 N CA 1.341 54.348 53.050 -0.071 0.000 0.866 84 N CB -0.382 38.095 38.487 -0.016 0.000 0.980 84 N HN 0.454 nan 8.380 nan 0.000 0.430 85 D N 0.801 121.147 120.400 -0.090 0.000 2.144 85 D HA -0.028 4.612 4.640 0.000 0.000 0.199 85 D C 2.002 178.232 176.300 -0.116 0.000 0.984 85 D CA 0.487 54.462 54.000 -0.042 0.000 0.834 85 D CB -0.132 40.717 40.800 0.081 0.000 0.955 85 D HN 0.307 nan 8.370 nan 0.000 0.465 86 I N 0.150 120.569 120.570 -0.252 0.000 2.439 86 I HA -0.177 3.993 4.170 0.000 0.000 0.251 86 I C 2.152 178.213 176.117 -0.093 0.000 1.139 86 I CA 0.554 61.733 61.300 -0.200 0.000 1.438 86 I CB -0.018 37.801 38.000 -0.303 0.000 1.085 86 I HN -0.031 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 2.813 179.669 176.870 -0.023 0.000 1.087 87 L CA 1.280 56.092 54.840 -0.047 0.000 0.767 87 L CB -0.670 41.360 42.059 -0.049 0.000 0.917 87 L HN 0.316 nan 8.230 nan 0.000 0.441 88 S N -0.736 114.950 115.700 -0.024 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 0.853 59.048 58.200 -0.008 0.000 1.002 88 S CB -0.292 62.908 63.200 0.001 0.000 0.829 88 S HN 0.168 nan 8.310 nan 0.000 0.467 89 K N 2.082 122.468 120.400 -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 55.916 56.287 -0.043 0.000 0.890 89 K CB 1.545 33.979 32.500 -0.110 0.000 1.073 89 K HN 0.522 nan 8.250 nan 0.000 0.454 90 K N 1.489 121.920 120.400 0.051 0.000 2.209 90 K HA -0.112 4.208 4.320 0.000 0.000 0.204 90 K C 0.333 177.087 176.600 0.256 0.000 1.048 90 K CA 1.176 57.551 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 -1.892 118.087 119.950 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 -1.518 56.522 58.000 0.067 0.000 0.964 91 F CB 1.531 40.571 39.000 0.067 0.000 1.294 91 F HN -0.336 nan 8.300 nan 0.000 0.442 92 V N 1.781 121.755 119.914 0.100 0.000 2.555 92 V HA 0.501 4.621 4.120 0.000 0.000 0.302 92 V C -0.462 175.698 176.094 0.110 0.000 1.038 92 V CA -0.599 61.706 62.300 0.008 0.000 0.887 92 V CB 2.223 34.056 31.823 0.017 0.000 0.991 92 V HN 0.944 nan 8.190 nan 0.000 0.434 93 T N 6.051 120.679 114.554 0.124 0.000 2.728 93 T HA 0.437 4.787 4.350 0.000 0.000 0.296 93 T C -0.382 174.471 174.700 0.255 0.000 0.940 93 T CA -0.114 62.126 62.100 0.232 0.000 1.013 93 T CB 0.780 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 3.851 125.198 121.223 0.207 0.000 2.255 94 L HA 0.416 4.756 4.340 0.000 0.000 0.289 94 L C 0.193 177.255 176.870 0.320 0.000 1.046 94 L CA -0.343 54.608 54.840 0.184 0.000 0.816 94 L CB 0.633 42.713 42.059 0.034 0.000 1.197 94 L HN 0.635 nan 8.230 nan 0.000 0.427 95 E N 4.221 124.619 120.200 0.330 0.000 2.167 95 E HA 0.094 4.444 4.350 0.000 0.000 0.284 95 E C -1.677 175.085 176.600 0.269 0.000 1.016 95 E CA -0.670 55.833 56.400 0.171 0.000 0.817 95 E CB 0.696 30.491 29.700 0.158 0.000 1.080 95 E HN 0.601 nan 8.360 nan 0.000 0.397 96 Y N 4.237 124.558 120.300 0.035 0.000 2.341 96 Y HA 0.250 4.800 4.550 0.000 0.000 0.340 96 Y C -0.778 175.064 175.900 -0.096 0.000 0.997 96 Y CA -0.987 57.149 58.100 0.060 0.000 1.149 96 Y CB 1.093 39.468 38.460 -0.141 0.000 1.171 96 Y HN 0.604 nan 8.280 nan 0.000 0.494 97 Q N 4.133 123.893 119.800 -0.065 0.000 2.356 97 Q HA 0.670 5.010 4.340 0.000 0.000 0.270 97 Q C -1.179 174.487 176.000 -0.557 0.000 1.058 97 Q CA -0.570 55.040 55.803 -0.321 0.000 0.802 97 Q CB 1.865 30.494 28.738 -0.182 0.000 1.303 97 Q HN 0.833 nan 8.270 nan 0.000 0.444 98 T N -1.153 112.923 114.554 -0.797 0.000 2.754 98 T HA 0.301 4.651 4.350 0.000 0.000 0.296 98 T C 0.456 174.820 174.700 -0.562 0.000 1.205 98 T CA -0.734 60.891 62.100 -0.792 0.000 1.009 98 T CB 0.983 69.083 68.868 -1.280 0.000 1.368 98 T HN 0.597 nan 8.240 nan 0.000 0.509 99 E N 0.067 120.018 120.200 -0.416 0.000 2.118 99 E HA -0.107 4.243 4.350 0.000 0.000 0.195 99 E C 1.845 178.299 176.600 -0.244 0.000 0.992 99 E CA 1.889 58.131 56.400 -0.264 0.000 0.804 99 E CB -0.503 29.083 29.700 -0.191 0.000 0.741 99 E HN 0.723 nan 8.360 nan 0.000 0.458 100 I N -2.029 118.353 120.570 -0.314 0.000 2.867 100 I HA 0.136 4.306 4.170 0.000 0.000 0.265 100 I C 0.520 176.576 176.117 -0.103 0.000 1.162 100 I CA -0.139 61.059 61.300 -0.170 0.000 1.471 100 I CB 0.200 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 0.265 120.087 119.950 -0.212 0.000 2.629 101 F HA 0.640 5.167 4.527 0.000 0.000 0.316 101 F C -0.516 175.120 175.800 -0.274 0.000 1.081 101 F CA -1.250 56.613 58.000 -0.228 0.000 0.954 101 F CB 1.279 40.112 39.000 -0.278 0.000 1.337 101 F HN -0.145 nan 8.300 nan 0.000 0.474 102 Q N 3.006 122.859 119.800 0.087 0.000 3.300 102 Q HA 0.471 4.811 4.340 0.000 0.000 0.271 102 Q C -1.282 174.623 176.000 -0.160 0.000 0.926 102 Q CA -0.573 55.188 55.803 -0.071 0.000 0.788 102 Q CB 1.427 30.118 28.738 -0.078 0.000 1.385 102 Q HN 0.810 nan 8.270 nan 0.000 0.424 103 V N -0.769 119.070 119.914 -0.125 0.000 3.083 103 V HA 0.575 4.695 4.120 0.000 0.000 0.306 103 V C -0.719 175.194 176.094 -0.301 0.000 1.077 103 V CA -0.309 61.904 62.300 -0.146 0.000 1.073 103 V CB 0.543 32.248 31.823 -0.196 0.000 1.081 103 V HN 0.374 nan 8.190 nan 0.000 0.474 104 Y N 0.129 120.447 120.300 0.031 0.000 2.512 104 Y HA 0.813 5.363 4.550 0.000 0.000 0.348 104 Y C 0.146 175.983 175.900 -0.105 0.000 0.990 104 Y CA -0.381 57.645 58.100 -0.124 0.000 1.033 104 Y CB 2.338 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 0.260 0.000 2.381 105 A HA 0.565 4.885 4.320 0.000 0.000 0.299 105 A C -1.691 176.062 177.584 0.282 0.000 1.049 105 A CA -0.884 51.286 52.037 0.222 0.000 0.715 105 A CB 0.780 19.739 19.000 -0.069 0.000 1.222 105 A HN 0.652 nan 8.150 nan 0.000 0.428 106 D N 2.438 123.084 120.400 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 0.228 0.000 1.196 106 D CA 0.633 54.875 54.000 0.404 0.000 0.866 106 D CB 0.889 41.931 40.800 0.402 0.000 1.101 106 D HN 0.460 nan 8.370 nan 0.000 0.476 107 L N 0.629 121.977 121.223 0.209 0.000 2.381 107 L HA 0.780 5.120 4.340 0.000 0.000 0.268 107 L C 0.067 177.103 176.870 0.277 0.000 0.997 107 L CA -1.333 53.602 54.840 0.158 0.000 0.818 107 L CB 1.841 43.877 42.059 -0.038 0.000 1.310 107 L HN 0.182 nan 8.230 nan 0.000 0.416 108 A N 2.589 125.581 122.820 0.286 0.000 2.312 108 A HA 0.605 4.925 4.320 0.000 0.000 0.328 108 A C -0.521 177.249 177.584 0.310 0.000 1.158 108 A CA -0.561 51.633 52.037 0.261 0.000 0.821 108 A CB 1.284 20.378 19.000 0.158 0.000 1.170 108 A HN 0.683 nan 8.150 nan 0.000 0.490 109 L N 2.574 123.904 121.223 0.178 0.000 2.433 109 L HA 0.337 4.677 4.340 0.000 0.000 0.275 109 L C 0.991 177.813 176.870 -0.080 0.000 1.128 109 L CA 0.617 55.427 54.840 -0.050 0.000 0.875 109 L CB 0.741 42.736 42.059 -0.107 0.000 1.171 109 L HN 0.897 nan 8.230 nan 0.000 0.463 110 A N 4.640 127.374 122.820 -0.144 0.000 1.901 110 A HA 0.072 4.392 4.320 0.000 0.000 0.210 110 A C 0.277 177.790 177.584 -0.118 0.000 1.208 110 A CA 0.538 52.519 52.037 -0.093 0.000 0.644 110 A CB 0.109 19.072 19.000 -0.061 0.000 0.863 110 A HN 0.752 nan 8.150 nan 0.000 0.454 111 D N -2.380 117.911 120.400 -0.182 0.000 2.886 111 D HA 0.434 5.074 4.640 0.000 0.000 0.216 111 D C -1.694 174.498 176.300 -0.179 0.000 1.256 111 D CA -0.161 53.754 54.000 -0.142 0.000 0.844 111 D CB 1.929 42.671 40.800 -0.096 0.000 1.669 111 D HN 0.194 nan 8.370 nan 0.000 0.513 112 V N 2.761 122.599 119.914 -0.126 0.000 2.789 112 V HA 0.821 4.941 4.120 0.000 0.000 0.311 112 V C -0.701 175.374 176.094 -0.032 0.000 1.073 112 V CA -0.115 62.128 62.300 -0.095 0.000 0.921 112 V CB 2.040 33.799 31.823 -0.107 0.000 1.009 112 V HN 0.813 nan 8.190 nan 0.000 0.426 113 T N 3.011 117.567 114.554 0.003 0.000 2.855 113 T HA 0.660 5.010 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 -0.771 61.350 62.100 0.035 0.000 1.009 113 T CB 1.686 70.567 68.868 0.021 0.000 0.983 113 T HN 0.738 nan 8.240 nan 0.000 0.455 114 K N 2.102 122.571 120.400 0.114 0.000 2.578 114 K HA 0.542 4.862 4.320 0.000 0.000 0.250 114 K C -0.767 175.906 176.600 0.121 0.000 0.955 114 K CA -0.499 55.914 56.287 0.211 0.000 0.825 114 K CB 1.446 34.099 32.500 0.255 0.000 1.151 114 K HN 1.006 nan 8.250 nan 0.000 0.432 115 T N -0.422 114.154 114.554 0.038 0.000 2.916 115 T HA 0.355 4.705 4.350 0.000 0.000 0.292 115 T C 0.258 174.702 174.700 -0.428 0.000 1.064 115 T CA -0.874 61.147 62.100 -0.132 0.000 1.011 115 T CB 1.585 70.368 68.868 -0.142 0.000 1.152 115 T HN 0.533 nan 8.240 nan 0.000 0.510 116 E N 0.044 119.952 120.200 -0.486 0.000 2.394 116 E HA 0.218 4.568 4.350 0.000 0.000 0.191 116 E C 0.624 176.631 176.600 -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 -0.302 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 0.184 4.144 3.960 0.000 0.000 0.293 117 G HA3 0.184 4.144 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 -0.510 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 -0.458 57.494 58.100 -0.246 0.000 1.163 118 Y CB 1.914 40.200 38.460 -0.290 0.000 1.207 118 Y HN 0.386 nan 8.280 nan 0.000 0.471 119 G N 2.079 110.902 108.800 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 -0.509 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 1.460 121.869 120.400 0.016 0.000 2.213 120 K HA 0.242 4.562 4.320 0.000 0.000 0.270 120 K C -0.524 176.086 176.600 0.016 0.000 1.002 120 K CA -0.480 55.818 56.287 0.018 0.000 0.868 120 K CB 1.178 33.691 32.500 0.022 0.000 1.093 120 K HN 0.413 nan 8.250 nan 0.000 0.454 121 N N 1.492 120.199 118.700 0.012 0.000 2.747 121 N HA -0.186 4.554 4.740 0.000 0.000 0.249 121 N C 0.397 175.892 175.510 -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 37.305 38.487 0.023 0.000 1.054 121 N HN 1.130 nan 8.380 nan 0.000 0.555 122 G N -0.429 108.333 108.800 -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 45.652 45.100 -0.219 0.000 0.833 122 G HN 0.934 nan 8.290 nan 0.000 0.498 123 T N -1.197 113.351 114.554 -0.011 0.000 2.870 123 T HA 0.574 4.924 4.350 0.000 0.000 0.300 123 T C 0.279 175.048 174.700 0.116 0.000 0.989 123 T CA -0.378 61.756 62.100 0.057 0.000 1.139 123 T CB 1.188 70.040 68.868 -0.025 0.000 0.920 123 T HN 0.258 nan 8.240 nan 0.000 0.537 124 F N 1.570 121.507 119.950 -0.022 0.000 2.385 124 F HA 0.484 5.011 4.527 0.000 0.000 0.336 124 F C 1.121 176.903 175.800 -0.031 0.000 1.100 124 F CA -0.645 57.370 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 3.176 118.963 115.700 0.144 0.000 2.652 125 S HA 0.370 4.840 4.470 0.000 0.000 0.252 125 S C -0.965 173.691 174.600 0.093 0.000 1.219 125 S CA -0.625 57.627 58.200 0.086 0.000 1.151 125 S CB -0.056 63.157 63.200 0.021 0.000 1.080 125 S HN 0.551 nan 8.310 nan 0.000 0.481 126 E N 2.374 122.653 120.200 0.131 0.000 2.378 126 E HA 0.492 4.842 4.350 0.000 0.000 0.265 126 E C -0.991 175.661 176.600 0.086 0.000 0.932 126 E CA -0.888 55.578 56.400 0.110 0.000 0.795 126 E CB 1.392 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 0.920 121.348 120.400 0.047 0.000 2.274 127 K HA 0.539 4.859 4.320 0.000 0.000 0.262 127 K C -0.494 176.091 176.600 -0.025 0.000 0.961 127 K CA -0.453 55.843 56.287 0.015 0.000 0.833 127 K CB 1.694 34.192 32.500 -0.003 0.000 1.102 127 K HN 0.370 nan 8.250 nan 0.000 0.436 128 I N 2.575 123.110 120.570 -0.058 0.000 2.362 128 I HA 0.262 4.432 4.170 0.000 0.000 0.289 128 I C -0.921 175.062 176.117 -0.223 0.000 0.994 128 I CA -0.160 61.038 61.300 -0.169 0.000 1.158 128 I CB 1.402 39.312 38.000 -0.151 0.000 1.315 128 I HN 0.540 nan 8.210 nan 0.000 0.451 129 T N 6.872 121.245 114.554 -0.301 0.000 2.859 129 T HA 0.560 4.910 4.350 0.000 0.000 0.281 129 T C -0.772 173.706 174.700 -0.369 0.000 1.005 129 T CA -0.261 61.707 62.100 -0.219 0.000 1.025 129 T CB 1.054 69.842 68.868 -0.133 0.000 0.977 129 T HN 0.264 nan 8.240 nan 0.000 0.458 130 F N 0.690 120.632 119.950 -0.014 0.000 2.563 130 F HA 0.397 4.924 4.527 -0.000 0.000 0.316 130 F C 0.213 176.007 175.800 -0.010 0.000 1.076 130 F CA -1.091 56.916 58.000 0.011 0.000 0.921 130 F CB 1.860 40.897 39.000 0.061 0.000 1.209 130 F HN 0.405 nan 8.300 nan 0.000 0.462 131 D N 2.809 123.332 120.400 0.205 0.000 2.177 131 D HA 0.325 4.965 4.640 0.000 0.000 0.247 131 D C -0.228 176.126 176.300 0.091 0.000 1.063 131 D CA -0.130 53.930 54.000 0.100 0.000 0.867 131 D CB 1.868 42.706 40.800 0.064 0.000 1.168 131 D HN 0.142 nan 8.370 nan 0.000 0.445 132 I N 3.535 124.120 120.570 0.025 0.000 2.396 132 I HA 0.105 4.275 4.170 0.000 0.000 0.289 132 I C 1.500 177.605 176.117 -0.021 0.000 1.056 132 I CA 0.004 61.294 61.300 -0.017 0.000 1.365 132 I CB 0.902 38.855 38.000 -0.078 0.000 1.407 132 I HN 0.351 nan 8.210 nan 0.000 0.509 133 I N 4.324 124.887 120.570 -0.013 0.000 2.522 133 I HA -0.005 4.165 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 1.096 62.368 61.300 -0.047 0.000 1.422 133 I CB 0.170 38.129 38.000 -0.068 0.000 1.188 133 I HN 0.517 nan 8.210 nan 0.000 0.442 134 T N 1.826 116.364 114.554 -0.027 0.000 3.031 134 T HA 0.232 4.582 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 -0.648 61.438 62.100 -0.025 0.000 1.008 134 T CB 1.956 70.795 68.868 -0.049 0.000 1.005 134 T HN 0.002 nan 8.240 nan 0.000 0.444 135 K N 2.812 123.146 120.400 -0.111 0.000 2.248 135 K HA 0.353 4.673 4.320 0.000 0.000 0.281 135 K C -0.814 175.703 176.600 -0.139 0.000 1.054 135 K CA -0.543 55.526 56.287 -0.363 0.000 0.903 135 K CB 0.574 32.716 32.500 -0.596 0.000 1.077 135 K HN 0.780 nan 8.250 nan 0.000 0.474 136 W N 3.604 124.999 121.300 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 -1.455 28.016 29.460 0.019 0.000 2.859 136 W HN 0.582 nan 8.180 nan 0.000 0.422 137 Y N 0.487 121.106 120.300 0.531 0.000 2.396 137 Y HA 0.704 5.254 4.550 0.000 0.000 0.332 137 Y C -0.047 176.149 175.900 0.495 0.000 1.034 137 Y CA -1.438 56.961 58.100 0.498 0.000 1.057 137 Y CB 0.899 39.725 38.460 0.611 0.000 1.220 137 Y HN 0.257 nan 8.280 nan 0.000 0.440 138 T N 1.078 115.937 114.554 0.509 0.000 2.737 138 T HA 0.229 4.579 4.350 0.000 0.000 0.296 138 T C -1.050 173.920 174.700 0.451 0.000 0.922 138 T CA -0.277 62.075 62.100 0.419 0.000 1.079 138 T CB 0.194 69.224 68.868 0.271 0.000 0.892 138 T HN 0.701 nan 8.240 nan 0.000 0.514 139 Y N 2.965 123.462 120.300 0.329 0.000 2.518 139 Y HA 0.397 4.947 4.550 0.000 0.000 0.344 139 Y C 0.203 176.195 175.900 0.152 0.000 0.982 139 Y CA -0.704 57.489 58.100 0.155 0.000 1.234 139 Y CB 0.305 38.663 38.460 -0.170 0.000 1.114 139 Y HN 0.780 nan 8.280 nan 0.000 0.515 140 E N 2.770 122.926 120.200 -0.073 0.000 2.320 140 E HA 0.259 4.609 4.350 0.000 0.000 0.264 140 E C -1.108 175.417 176.600 -0.124 0.000 0.923 140 E CA -1.428 54.952 56.400 -0.034 0.000 0.796 140 E CB 1.154 30.876 29.700 0.037 0.000 1.262 140 E HN 0.376 nan 8.360 nan 0.000 0.428 141 N N 1.966 120.646 118.700 -0.035 0.000 2.419 141 N HA 0.151 4.891 4.740 0.000 0.000 0.264 141 N C -1.359 174.179 175.510 0.048 0.000 1.031 141 N CA -0.215 52.836 53.050 0.002 0.000 0.951 141 N CB 0.639 39.142 38.487 0.026 0.000 1.101 141 N HN 0.353 nan 8.380 nan 0.000 0.488 142 L N 4.161 125.459 121.223 0.126 0.000 2.264 142 L HA 0.424 4.764 4.340 0.000 0.000 0.287 142 L C -0.689 176.341 176.870 0.266 0.000 1.039 142 L CA -0.045 54.899 54.840 0.174 0.000 0.829 142 L CB 0.155 42.326 42.059 0.188 0.000 1.211 142 L HN 0.462 nan 8.230 nan 0.000 0.427 143 T N 4.249 118.826 114.554 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 -0.549 0.000 1.030 143 T CA -0.453 61.534 62.100 -0.189 0.000 1.020 143 T CB 1.398 70.142 68.868 -0.206 0.000 1.056 143 T HN 0.377 nan 8.240 nan 0.000 0.480 144 F N 0.336 119.539 119.950 -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 -0.939 56.280 58.000 -1.301 0.000 1.295 144 F CB -0.121 37.863 39.000 -1.693 0.000 1.191 144 F HN 0.357 nan 8.300 nan 0.000 0.588 145 D N 0.508 120.668 120.400 -0.401 0.000 2.350 145 D HA 0.440 5.080 4.640 0.000 0.000 0.245 145 D C -1.174 175.062 176.300 -0.105 0.000 1.036 145 D CA -0.766 53.046 54.000 -0.313 0.000 0.848 145 D CB 1.751 42.441 40.800 -0.184 0.000 1.307 145 D HN 0.457 nan 8.370 nan 0.000 0.469 146 K N 1.139 121.468 120.400 -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 -0.623 55.668 56.287 0.006 0.000 0.872 146 K CB 0.835 33.349 32.500 0.022 0.000 1.079 146 K HN 0.334 nan 8.250 nan 0.000 0.440 147 I N 3.477 124.050 120.570 0.005 0.000 2.354 147 I HA 0.328 4.498 4.170 0.000 0.000 0.292 147 I C -0.276 175.834 176.117 -0.012 0.000 0.989 147 I CA -0.538 60.756 61.300 -0.011 0.000 1.188 147 I CB 1.325 39.318 38.000 -0.012 0.000 1.342 147 I HN 0.586 nan 8.210 nan 0.000 0.457 148 Q N 3.793 123.582 119.800 -0.018 0.000 2.309 148 Q HA 0.386 4.726 4.340 0.000 0.000 0.264 148 Q C -0.552 175.435 176.000 -0.023 0.000 1.008 148 Q CA -0.986 54.810 55.803 -0.013 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 0.655 119.343 118.700 -0.020 0.000 2.492 149 N HA 0.125 4.865 4.740 0.000 0.000 0.262 149 N C -0.198 175.321 175.510 0.016 0.000 1.202 149 N CA 0.239 53.261 53.050 -0.046 0.000 0.926 149 N CB 0.932 39.410 38.487 -0.016 0.000 1.078 149 N HN 0.696 nan 8.380 nan 0.000 0.454 150 G N 1.406 110.209 108.800 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 -0.011 174.987 174.900 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 -0.216 120.254 120.400 0.117 0.000 2.319 151 K HA 0.224 4.544 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 -0.337 56.016 56.287 0.111 0.000 0.943 151 K CB 1.243 33.776 32.500 0.054 0.000 0.950 151 K HN 0.175 nan 8.250 nan 0.000 0.485 152 V N 4.545 124.489 119.914 0.051 0.000 2.461 152 V HA 0.246 4.366 4.120 0.000 0.000 0.275 152 V C 0.125 176.212 176.094 -0.013 0.000 1.047 152 V CA -0.344 61.949 62.300 -0.011 0.000 0.955 152 V CB 0.255 31.982 31.823 -0.159 0.000 0.988 152 V HN 0.524 nan 8.190 nan 0.000 0.471 153 I N 3.460 124.027 120.570 -0.005 0.000 2.509 153 I HA 0.635 4.805 4.170 0.000 0.000 0.293 153 I C 0.473 176.578 176.117 -0.019 0.000 1.020 153 I CA -0.732 60.563 61.300 -0.008 0.000 1.088 153 I CB 1.911 39.913 38.000 0.004 0.000 1.267 153 I HN 0.643 nan 8.210 nan 0.000 0.430 154 A N 4.179 126.987 122.820 -0.020 0.000 2.491 154 A HA 0.519 4.839 4.320 0.000 0.000 0.261 154 A C 1.224 178.800 177.584 -0.013 0.000 1.101 154 A CA 0.767 52.792 52.037 -0.020 0.000 0.772 154 A CB -0.449 18.542 19.000 -0.015 0.000 1.043 154 A HN 1.288 nan 8.150 nan 0.000 0.501 155 G N 1.788 110.579 108.800 -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 1.072 175.971 174.900 -0.001 0.000 1.027 155 G CA 0.763 45.861 45.100 -0.004 0.000 0.619 155 G HN 0.592 nan 8.290 nan 0.000 0.513 156 M N 1.070 120.667 119.600 -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 1.440 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 0.299 115.985 115.700 -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 -0.040 0.000 1.013 157 S CB 2.019 65.226 63.200 0.013 0.000 1.053 157 S HN 0.132 nan 8.310 nan 0.000 0.539 158 K N 1.346 121.605 120.400 -0.235 0.000 2.220 158 K HA 0.404 4.724 4.320 0.000 0.000 0.283 158 K C -0.860 175.467 176.600 -0.455 0.000 1.098 158 K CA -0.267 55.686 56.287 -0.556 0.000 0.928 158 K CB -0.856 31.218 32.500 -0.711 0.000 1.214 158 K HN 0.666 nan 8.250 nan 0.000 0.442 159 I N 0.298 120.576 120.570 -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 -0.354 0.000 1.312 159 I CA -1.217 59.880 61.300 -0.338 0.000 1.007 159 I CB 1.396 39.300 38.000 -0.160 0.000 1.281 159 I HN 0.198 nan 8.210 nan 0.000 0.440 160 Y N 3.209 123.493 120.300 -0.026 0.000 2.804 160 Y HA 0.726 5.276 4.550 0.000 0.000 0.330 160 Y C 0.838 176.739 175.900 0.003 0.000 1.092 160 Y CA -0.417 57.699 58.100 0.027 0.000 1.315 160 Y CB 1.083 39.564 38.460 0.034 0.000 1.188 160 Y HN 0.821 nan 8.280 nan 0.000 0.512 161 G N -0.122 108.731 108.800 0.088 0.000 2.820 161 G HA2 0.595 4.555 3.960 0.000 0.000 0.291 161 G HA3 0.595 4.555 3.960 0.000 0.000 0.291 161 G C 0.445 175.371 174.900 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 -0.678 108.136 108.800 0.023 0.000 2.561 162 G HA2 -0.060 3.900 3.960 0.000 0.000 0.289 162 G HA3 -0.060 3.900 3.960 0.000 0.000 0.289 162 G C 0.778 175.690 174.900 0.021 0.000 1.169 162 G CA 1.294 46.404 45.100 0.018 0.000 0.980 162 G HN 2.081 nan 8.290 nan 0.000 0.550 163 T N -0.008 114.557 114.554 0.019 0.000 2.888 163 T HA 0.616 4.966 4.350 0.000 0.000 0.301 163 T C 0.689 175.403 174.700 0.023 0.000 1.001 163 T CA 0.691 62.801 62.100 0.017 0.000 1.147 163 T CB 1.216 70.092 68.868 0.013 0.000 0.931 163 T HN 2.160 nan 8.240 nan 0.000 0.541 164 A N 4.843 127.672 122.820 0.016 0.000 2.498 164 A HA 0.468 4.788 4.320 0.000 0.000 0.239 164 A C -0.823 176.766 177.584 0.009 0.000 1.068 164 A CA -1.201 50.843 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 0.325 177.637 177.300 0.019 0.000 1.856 165 P CA 0.698 63.794 63.100 -0.006 0.000 0.962 165 P CB -0.324 31.357 31.700 -0.032 0.000 1.785 166 G N 1.139 109.980 108.800 0.067 0.000 2.730 166 G HA2 -0.028 3.932 3.960 0.000 0.000 0.686 166 G HA3 -0.028 3.932 3.960 0.000 0.000 0.686 166 G C -1.147 173.867 174.900 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 -1.163 117.659 118.700 0.203 0.000 2.745 167 N HA 0.625 5.365 4.740 0.000 0.000 0.256 167 N C -1.139 174.423 175.510 0.088 0.000 1.268 167 N CA -0.389 52.734 53.050 0.121 0.000 0.887 167 N CB 1.817 40.329 38.487 0.041 0.000 1.575 167 N HN 1.898 nan 8.380 nan 0.000 0.496 168 Y N -0.949 119.277 120.300 -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 -0.878 57.079 58.100 -0.238 0.000 1.073 168 Y CB 1.463 39.632 38.460 -0.485 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 -0.065 0.000 2.156 169 K HA 0.293 4.613 4.320 0.000 0.000 0.271 169 K C -1.522 175.083 176.600 0.010 0.000 0.995 169 K CA -0.893 55.371 56.287 -0.039 0.000 0.890 169 K CB 1.738 34.245 32.500 0.011 0.000 1.073 169 K HN 0.771 nan 8.250 nan 0.000 0.454 170 Y N 2.709 123.036 120.300 0.046 0.000 2.539 170 Y HA 0.171 4.721 4.550 0.000 0.000 0.352 170 Y C 0.535 176.466 175.900 0.051 0.000 1.004 170 Y CA -0.203 57.955 58.100 0.097 0.000 1.278 170 Y CB 0.061 38.567 38.460 0.078 0.000 1.136 170 Y HN 0.350 nan 8.280 nan 0.000 0.528 171 I N 1.984 122.647 120.570 0.155 0.000 3.217 171 I HA 0.428 4.598 4.170 0.000 0.000 0.308 171 I C -0.399 175.766 176.117 0.080 0.000 1.091 171 I CA -1.551 59.804 61.300 0.093 0.000 1.013 171 I CB 1.171 39.203 38.000 0.054 0.000 1.250 171 I HN 0.172 nan 8.210 nan 0.000 0.496 172 K N 1.231 121.661 120.400 0.050 0.000 2.300 172 K HA 0.541 4.861 4.320 0.000 0.000 0.264 172 K C 0.236 176.849 176.600 0.022 0.000 1.083 172 K CA 0.568 56.877 56.287 0.037 0.000 0.958 172 K CB 0.291 32.809 32.500 0.029 0.000 1.318 172 K HN 0.778 nan 8.250 nan 0.000 0.448 173 G N 1.801 110.609 108.800 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 0.509 45.611 45.100 0.003 0.000 0.684 173 G HN 0.615 nan 8.290 nan 0.000 0.518 174 T N -0.654 113.902 114.554 0.004 0.000 2.937 174 T HA 0.318 4.668 4.350 0.000 0.000 0.260 174 T C 1.995 176.692 174.700 -0.005 0.000 1.051 174 T CA 1.726 63.827 62.100 0.001 0.000 1.141 174 T CB -0.248 68.624 68.868 0.007 0.000 0.879 174 T HN 1.759 nan 8.240 nan 0.000 0.459 175 S N 1.871 117.576 115.700 0.008 0.000 4.092 175 S HA -0.279 4.191 4.470 0.000 0.000 0.538 175 S C 0.151 174.763 174.600 0.020 0.000 0.930 175 S CA 1.750 59.959 58.200 0.014 0.000 3.400 175 S CB -1.418 61.777 63.200 -0.008 0.000 2.347 175 S HN 1.064 nan 8.310 nan 0.000 0.539 176 Y N 0.931 121.134 120.300 -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 1.639 116.117 114.554 -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 0.324 69.168 68.868 -0.041 0.000 0.948 177 T HN 0.568 nan 8.240 nan 0.000 0.438 178 Y N 3.178 123.504 120.300 0.044 0.000 2.717 178 Y HA 0.104 4.654 4.550 0.000 0.000 0.330 178 Y C 1.716 177.640 175.900 0.040 0.000 1.217 178 Y CA -0.357 57.777 58.100 0.056 0.000 1.506 178 Y CB 0.131 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 1.872 122.243 120.300 0.118 0.000 2.114 179 Y HA 0.267 4.817 4.550 0.000 0.000 0.284 179 Y C 0.957 176.891 175.900 0.056 0.000 1.143 179 Y CA 0.736 58.870 58.100 0.058 0.000 1.135 179 Y CB -0.284 38.192 38.460 0.026 0.000 0.980 179 Y HN 0.561 nan 8.280 nan 0.000 0.499 180 G N -0.215 107.947 108.800 -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 -0.792 0.000 1.467 180 G CA -1.007 43.567 45.100 -0.878 0.000 0.804 180 G HN 0.217 nan 8.290 nan 0.000 0.535 181 E N 0.384 120.352 120.200 -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 -0.286 55.987 56.400 -0.212 0.000 0.852 181 E CB 1.138 30.758 29.700 -0.133 0.000 1.060 181 E HN 0.592 nan 8.360 nan 0.000 0.401 182 S N 2.861 118.544 115.700 -0.028 0.000 2.509 182 S HA 0.015 4.485 4.470 0.000 0.000 0.287 182 S C 0.104 174.712 174.600 0.014 0.000 1.248 182 S CA -0.348 57.877 58.200 0.040 0.000 1.089 182 S CB 0.333 63.569 63.200 0.060 0.000 0.900 182 S HN 0.737 nan 8.310 nan 0.000 0.496 183 D N 1.457 121.872 120.400 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 0.690 54.698 54.000 0.014 0.000 0.719 183 D CB -1.554 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 -0.005 120.556 120.570 -0.014 0.000 3.083 184 I HA -0.137 4.033 4.170 0.000 0.000 0.273 184 I C 1.657 177.771 176.117 -0.005 0.000 1.297 184 I CA 0.876 62.160 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 0.855 121.259 120.400 0.007 0.000 2.350 185 D HA -0.189 4.451 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 0.738 54.748 54.000 0.018 0.000 0.894 185 D CB 0.190 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 -0.557 119.947 120.500 0.007 0.000 2.236 186 R HA 0.147 4.487 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 0.310 56.413 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 2.107 123.338 121.223 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 -0.400 54.453 54.840 0.022 0.000 0.817 187 L CB 1.338 43.402 42.059 0.008 0.000 1.168 187 L HN 0.276 nan 8.230 nan 0.000 0.434 188 S N 3.194 118.933 115.700 0.065 0.000 2.614 188 S HA 0.596 5.066 4.470 0.000 0.000 0.275 188 S C -0.841 173.831 174.600 0.121 0.000 1.161 188 S CA -1.052 57.210 58.200 0.103 0.000 0.969 188 S CB 1.909 65.152 63.200 0.072 0.000 1.059 188 S HN 0.664 nan 8.310 nan 0.000 0.482 189 R N 2.088 122.635 120.500 0.078 0.000 2.445 189 R HA 0.541 4.881 4.340 0.000 0.000 0.308 189 R C -1.801 174.520 176.300 0.036 0.000 0.961 189 R CA -0.705 55.452 56.100 0.095 0.000 0.862 189 R CB 0.901 31.232 30.300 0.053 0.000 1.144 189 R HN 0.756 nan 8.270 nan 0.000 0.447 190 W N 4.101 125.421 121.300 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 0.824 30.247 29.460 -0.062 0.000 1.568 190 W HN 0.452 nan 8.180 nan 0.000 0.372 191 D N 2.388 122.862 120.400 0.124 0.000 2.358 191 D HA 0.137 4.777 4.640 0.000 0.000 0.258 191 D C -0.373 175.977 176.300 0.085 0.000 1.223 191 D CA 0.077 54.129 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 4.866 125.493 120.570 0.095 0.000 2.307 192 I HA 0.143 4.313 4.170 0.000 0.000 0.287 192 I C 1.569 177.725 176.117 0.065 0.000 1.054 192 I CA -0.304 61.046 61.300 0.082 0.000 1.218 192 I CB 1.067 39.133 38.000 0.110 0.000 1.398 192 I HN 0.211 nan 8.210 nan 0.000 0.475 193 K N 3.537 123.967 120.400 0.050 0.000 2.211 193 K HA 0.151 4.471 4.320 0.000 0.000 0.201 193 K C 0.274 176.899 176.600 0.042 0.000 1.052 193 K CA 0.687 56.999 56.287 0.042 0.000 0.973 193 K CB 0.377 32.897 32.500 0.033 0.000 0.766 193 K HN 0.493 nan 8.250 nan 0.000 0.466 194 E N 0.839 121.068 120.200 0.049 0.000 2.336 194 E HA 0.112 4.462 4.350 0.000 0.000 0.267 194 E C -1.163 175.472 176.600 0.058 0.000 0.906 194 E CA -0.507 55.926 56.400 0.054 0.000 0.781 194 E CB 1.806 31.545 29.700 0.066 0.000 1.261 194 E HN 0.074 nan 8.360 nan 0.000 0.436 195 E N 1.984 122.219 120.200 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 56.314 56.400 0.064 0.000 0.919 195 E CB 0.288 30.020 29.700 0.053 0.000 0.955 195 E HN 0.376 nan 8.360 nan 0.000 0.455 196 I N 2.543 123.171 120.570 0.097 0.000 2.648 196 I HA 0.333 4.503 4.170 0.000 0.000 0.304 196 I C 0.086 176.316 176.117 0.188 0.000 1.009 196 I CA -0.567 60.805 61.300 0.120 0.000 1.114 196 I CB 1.262 39.287 38.000 0.041 0.000 1.293 196 I HN 0.571 nan 8.210 nan 0.000 0.449 197 F N 2.698 122.709 119.950 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 0.472 58.520 58.000 0.079 0.000 1.286 197 F CB -1.025 37.993 39.000 0.030 0.000 1.134 197 F HN 0.565 nan 8.300 nan 0.000 0.597 198 S N 0.333 115.787 115.700 -0.409 0.000 2.570 198 S HA 0.766 5.236 4.470 0.000 0.000 0.286 198 S C -1.076 173.497 174.600 -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 -0.209 0.000 1.085 198 S HN 0.555 nan 8.310 nan 0.000 0.480 199 F N -1.015 118.917 119.950 -0.031 0.000 2.654 199 F HA 0.733 5.260 4.527 -0.000 0.000 0.308 199 F C -1.069 174.806 175.800 0.125 0.000 1.108 199 F CA -1.312 56.727 58.000 0.064 0.000 0.957 199 F CB 1.580 40.679 39.000 0.166 0.000 1.309 199 F HN 0.506 nan 8.300 nan 0.000 0.446 200 M N 2.711 122.487 119.600 0.294 0.000 2.149 200 M HA 0.614 5.094 4.480 0.000 0.000 0.342 200 M C -0.473 175.875 176.300 0.079 0.000 1.068 200 M CA -0.397 54.991 55.300 0.146 0.000 0.991 200 M CB 0.946 33.638 32.600 0.154 0.000 1.596 200 M HN 1.041 nan 8.290 nan 0.000 0.439 201 G N 5.100 113.838 108.800 -0.103 0.000 2.617 201 G HA2 0.734 4.694 3.960 0.000 0.000 0.306 201 G HA3 0.734 4.694 3.960 0.000 0.000 0.306 201 G C -1.364 173.246 174.900 -0.483 0.000 1.360 201 G CA -0.492 44.207 45.100 -0.668 0.000 0.983 201 G HN 0.665 nan 8.290 nan 0.000 0.496 202 I N 2.159 122.382 120.570 -0.578 0.000 2.354 202 I HA 0.332 4.502 4.170 0.000 0.000 0.286 202 I C -0.459 175.300 176.117 -0.596 0.000 1.007 202 I CA -0.402 60.605 61.300 -0.487 0.000 1.167 202 I CB 1.465 39.161 38.000 -0.505 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 -1.114 175.553 176.870 -0.339 0.000 1.023 203 L CA -0.752 53.900 54.840 -0.312 0.000 0.810 203 L CB 0.668 42.676 42.059 -0.086 0.000 1.231 203 L HN 0.377 nan 8.230 nan 0.000 0.423 204 Y N 3.092 123.424 120.300 0.054 0.000 2.434 204 Y HA 0.400 4.950 4.550 0.000 0.000 0.341 204 Y C -2.216 173.712 175.900 0.047 0.000 0.965 204 Y CA -2.750 55.392 58.100 0.070 0.000 1.205 204 Y CB 0.468 38.961 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 0.269 177.621 177.300 0.086 0.000 1.231 205 P CA -0.433 62.721 63.100 0.090 0.000 0.790 205 P CB 1.653 33.389 31.700 0.059 0.000 0.951 206 K N 0.609 121.043 120.400 0.056 0.000 2.216 206 K HA 0.228 4.548 4.320 0.000 0.000 0.207 206 K C 0.223 176.841 176.600 0.031 0.000 1.041 206 K CA 0.554 56.867 56.287 0.043 0.000 0.966 206 K CB 0.077 32.595 32.500 0.030 0.000 0.955 206 K HN 0.305 nan 8.250 nan 0.000 0.468 207 L N 2.944 124.181 121.223 0.023 0.000 2.341 207 L HA 0.393 4.733 4.340 0.000 0.000 0.278 207 L C -2.434 174.444 176.870 0.014 0.000 1.005 207 L CA -2.357 52.492 54.840 0.016 0.000 0.818 207 L CB 1.737 43.801 42.059 0.009 0.000 1.259 207 L HN 0.057 nan 8.230 nan 0.000 0.418 208 P HA 0.181 nan 4.420 nan 0.000 0.278 208 P C -0.584 176.718 177.300 0.005 0.000 1.238 208 P CA -0.242 62.862 63.100 0.008 0.000 0.794 208 P CB 1.139 32.842 31.700 0.006 0.000 0.955 209 K N -1.780 118.622 120.400 0.004 0.000 3.553 209 K HA -0.068 4.252 4.320 0.000 0.000 0.303 209 K C -0.225 176.374 176.600 -0.002 0.000 1.327 209 K CA 1.052 57.340 56.287 0.000 0.000 0.983 209 K CB -2.286 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 2.419 116.973 114.554 0.000 0.000 2.797 210 T HA 0.331 4.681 4.350 0.000 0.000 0.279 210 T C -2.650 172.048 174.700 -0.004 0.000 0.991 210 T CA -1.521 60.576 62.100 -0.005 0.000 0.979 210 T CB 1.718 70.584 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 -1.106 176.188 177.300 -0.011 0.000 1.187 211 P CA -0.125 62.960 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 3.367 126.205 122.820 0.029 0.000 2.330 212 A HA 0.863 5.183 4.320 0.000 0.000 0.327 212 A C 0.457 178.106 177.584 0.108 0.000 1.155 212 A CA 0.077 52.146 52.037 0.052 0.000 0.803 212 A CB 1.412 20.449 19.000 0.062 0.000 1.208 212 A HN 0.721 nan 8.150 nan 0.000 0.477 213 G N -0.426 108.412 108.800 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 -0.781 174.106 174.900 -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 -1.603 118.279 119.914 -0.053 0.000 2.914 214 V HA 0.991 5.111 4.120 0.000 0.000 0.314 214 V C -0.302 175.601 176.094 -0.319 0.000 1.084 214 V CA -0.528 61.624 62.300 -0.246 0.000 0.963 214 V CB 1.609 33.226 31.823 -0.343 0.000 1.025 214 V HN 1.469 nan 8.190 nan 0.000 0.432 215 R N 1.809 122.007 120.500 -0.503 0.000 2.807 215 R HA 0.774 5.114 4.340 0.000 0.000 0.276 215 R C -2.060 173.814 176.300 -0.710 0.000 0.979 215 R CA -0.654 55.197 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 1.920 121.660 119.950 -0.350 0.000 2.467 216 F HA 0.477 5.004 4.527 0.000 0.000 0.336 216 F C -0.345 175.156 175.800 -0.498 0.000 1.123 216 F CA -0.852 56.859 58.000 -0.482 0.000 0.964 216 F CB 1.950 40.526 39.000 -0.707 0.000 1.136 216 F HN 0.158 nan 8.300 nan 0.000 0.447 217 L N 3.348 124.583 121.223 0.019 0.000 2.325 217 L HA 0.454 4.794 4.340 0.000 0.000 0.278 217 L C -0.382 176.725 176.870 0.396 0.000 1.023 217 L CA -1.062 53.877 54.840 0.165 0.000 0.811 217 L CB 1.497 43.602 42.059 0.077 0.000 1.249 217 L HN 0.588 nan 8.230 nan 0.000 0.431 218 D N -0.140 120.495 120.400 0.392 0.000 2.447 218 D HA 0.015 4.655 4.640 0.000 0.000 0.265 218 D C 0.628 177.004 176.300 0.126 0.000 1.250 218 D CA -0.471 53.666 54.000 0.228 0.000 1.046 218 D CB 0.377 41.237 40.800 0.099 0.000 1.095 218 D HN 0.593 nan 8.370 nan 0.000 0.555 219 D N -0.493 119.947 120.400 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 0.883 54.911 54.000 0.048 0.000 0.867 219 D CB -0.658 40.158 40.800 0.026 0.000 0.929 219 D HN 0.696 nan 8.370 nan 0.000 0.492 220 I N -4.821 115.777 120.570 0.046 0.000 3.928 220 I HA 0.494 4.664 4.170 0.000 0.000 0.335 220 I C 1.244 177.388 176.117 0.045 0.000 1.325 220 I CA 0.081 61.404 61.300 0.038 0.000 1.107 220 I CB 0.172 38.189 38.000 0.029 0.000 1.014 220 I HN 0.027 nan 8.210 nan 0.000 0.400 221 G N 1.832 110.668 108.800 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 -0.235 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 0.534 119.289 118.700 0.090 0.000 2.430 222 N HA 0.344 5.084 4.740 0.000 0.000 0.292 222 N C -0.182 175.415 175.510 0.145 0.000 1.051 222 N CA -0.381 52.726 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 0.522 nan 8.380 nan 0.000 0.484 223 E N 1.867 122.118 120.200 0.086 0.000 2.316 223 E HA -0.000 4.350 4.350 0.000 0.000 0.275 223 E C -0.083 176.586 176.600 0.115 0.000 1.029 223 E CA -0.079 56.346 56.400 0.041 0.000 0.871 223 E CB 0.485 30.175 29.700 -0.017 0.000 1.022 223 E HN 0.642 nan 8.360 nan 0.000 0.418 224 Y N 1.723 122.065 120.300 0.070 0.000 2.581 224 Y HA 0.374 4.924 4.550 0.000 0.000 0.271 224 Y C 0.647 176.582 175.900 0.058 0.000 1.100 224 Y CA -0.365 57.765 58.100 0.051 0.000 1.281 224 Y CB 0.680 39.163 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 -0.162 61.922 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 3.848 126.761 122.820 0.155 0.000 2.456 226 A HA 0.683 5.003 4.320 0.000 0.000 0.288 226 A C -1.008 176.617 177.584 0.067 0.000 1.042 226 A CA -0.664 51.434 52.037 0.101 0.000 0.738 226 A CB 0.786 19.765 19.000 -0.036 0.000 1.266 226 A HN 0.820 nan 8.150 nan 0.000 0.407 227 I N 2.633 123.224 120.570 0.035 0.000 2.287 227 I HA 0.451 4.621 4.170 0.000 0.000 0.290 227 I C -0.471 175.404 176.117 -0.402 0.000 1.069 227 I CA -0.644 60.495 61.300 -0.269 0.000 1.237 227 I CB 0.962 38.911 38.000 -0.086 0.000 1.418 227 I HN 0.287 nan 8.210 nan 0.000 0.481 228 V N 7.310 126.842 119.914 -0.636 0.000 2.656 228 V HA 0.548 4.668 4.120 0.000 0.000 0.307 228 V C -0.934 174.720 176.094 -0.734 0.000 1.051 228 V CA -0.467 61.532 62.300 -0.502 0.000 0.893 228 V CB 2.416 34.089 31.823 -0.249 0.000 0.999 228 V HN 0.408 nan 8.190 nan 0.000 0.426 229 F N 4.428 124.279 119.950 -0.164 0.000 2.529 229 F HA 0.540 5.067 4.527 0.000 0.000 0.320 229 F C 0.204 175.934 175.800 -0.117 0.000 1.118 229 F CA -0.889 57.009 58.000 -0.169 0.000 0.915 229 F CB 1.931 40.848 39.000 -0.139 0.000 1.161 229 F HN 0.398 nan 8.300 nan 0.000 0.445 230 K N 0.936 121.366 120.400 0.050 0.000 2.356 230 K HA 0.425 4.745 4.320 0.000 0.000 0.243 230 K C -0.462 176.151 176.600 0.022 0.000 1.072 230 K CA -0.548 55.750 56.287 0.018 0.000 1.014 230 K CB 0.544 33.033 32.500 -0.019 0.000 1.523 230 K HN 0.658 nan 8.250 nan 0.000 0.455 231 T N -0.352 114.216 114.554 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 -0.514 61.587 62.100 0.002 0.000 1.049 231 T CB 1.459 70.318 68.868 -0.014 0.000 1.001 231 T HN 0.473 nan 8.240 nan 0.000 0.525 232 E N 0.452 120.646 120.200 -0.010 0.000 2.086 232 E HA 0.130 4.481 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 -0.861 118.931 119.800 -0.013 0.000 2.416 233 Q HA 0.429 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 54.970 55.803 -0.009 0.000 0.830 233 Q CB 2.453 31.183 28.738 -0.012 0.000 1.402 233 Q HN -0.096 nan 8.270 nan 0.000 0.445 234 V N 2.123 122.039 119.914 0.003 0.000 2.425 234 V HA 0.047 4.167 4.120 0.000 0.000 0.276 234 V C -0.046 176.055 176.094 0.011 0.000 1.017 234 V CA -0.440 61.868 62.300 0.013 0.000 1.062 234 V CB -0.245 31.594 31.823 0.027 0.000 0.997 234 V HN 0.547 nan 8.190 nan 0.000 0.476 235 Q N 2.966 122.767 119.800 0.001 0.000 2.327 235 Q HA 0.159 4.499 4.340 0.000 0.000 0.254 235 Q C 0.714 176.741 176.000 0.044 0.000 0.952 235 Q CA -0.301 55.493 55.803 -0.014 0.000 0.884 235 Q CB 1.161 29.860 28.738 -0.065 0.000 1.224 235 Q HN 0.688 nan 8.270 nan 0.000 0.422 236 D N 1.049 121.488 120.400 0.065 0.000 2.123 236 D HA -0.104 4.536 4.640 0.000 0.000 0.196 236 D C 0.313 176.812 176.300 0.332 0.000 0.992 236 D CA 1.674 55.787 54.000 0.187 0.000 0.833 236 D CB 0.002 40.932 40.800 0.217 0.000 0.954 236 D HN 0.600 nan 8.370 nan 0.000 0.455 237 Y N -2.428 117.930 120.300 0.096 0.000 2.604 237 Y HA 0.526 5.076 4.550 0.000 0.000 0.331 237 Y C -1.666 174.208 175.900 -0.043 0.000 1.158 237 Y CA -1.394 56.666 58.100 -0.067 0.000 1.056 237 Y CB 0.673 38.975 38.460 -0.263 0.000 1.330 237 Y HN -0.291 nan 8.280 nan 0.000 0.457 238 I N 3.766 124.328 120.570 -0.013 0.000 2.378 238 I HA 0.401 4.571 4.170 0.000 0.000 0.291 238 I C -1.057 175.074 176.117 0.024 0.000 0.992 238 I CA -0.872 60.388 61.300 -0.067 0.000 1.154 238 I CB 1.940 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 8.497 129.774 121.223 0.089 0.000 2.277 239 L HA 0.537 4.877 4.340 0.000 0.000 0.284 239 L C -0.716 176.170 176.870 0.027 0.000 1.028 239 L CA -0.600 54.293 54.840 0.088 0.000 0.835 239 L CB 0.677 42.855 42.059 0.198 0.000 1.215 239 L HN 0.549 nan 8.230 nan 0.000 0.425 240 I N 2.232 122.804 120.570 0.002 0.000 2.406 240 I HA 0.590 4.760 4.170 0.000 0.000 0.290 240 I C -0.814 175.247 176.117 -0.094 0.000 0.999 240 I CA -0.404 60.901 61.300 0.008 0.000 1.124 240 I CB 1.645 39.796 38.000 0.253 0.000 1.289 240 I HN 0.427 nan 8.210 nan 0.000 0.441 241 N N 3.604 122.148 118.700 -0.259 0.000 2.399 241 N HA 0.320 5.060 4.740 0.000 0.000 0.280 241 N C 0.478 175.768 175.510 -0.366 0.000 1.008 241 N CA -0.099 52.804 53.050 -0.245 0.000 0.894 241 N CB 2.015 40.416 38.487 -0.143 0.000 1.273 241 N HN 0.842 nan 8.380 nan 0.000 0.486 242 T N -1.060 113.247 114.554 -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 -0.158 61.746 62.100 -0.325 0.000 1.058 242 T CB -0.148 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 2.420 122.752 120.400 -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 0.385 54.364 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 3.117 123.034 119.914 0.005 0.000 2.358 244 V HA -0.199 3.921 4.120 0.000 0.000 0.246 244 V C 1.710 177.785 176.094 -0.031 0.000 1.047 244 V CA 1.439 63.741 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 2.004 120.645 118.700 -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 1.863 54.841 53.050 -0.120 0.000 0.852 245 N CB -0.355 37.860 38.487 -0.454 0.000 1.003 245 N HN 0.936 nan 8.380 nan 0.000 0.424 246 D N -0.010 120.431 120.400 0.069 0.000 2.739 246 D HA 0.093 4.733 4.640 0.000 0.000 0.335 246 D C -0.571 175.724 176.300 -0.009 0.000 1.216 246 D CA -0.307 53.741 54.000 0.080 0.000 0.808 246 D CB -0.582 40.322 40.800 0.173 0.000 1.121 246 D HN -0.026 nan 8.370 nan 0.000 0.499 247 E N 0.409 120.581 120.200 -0.046 0.000 2.465 247 E HA 0.142 4.492 4.350 0.000 0.000 0.260 247 E C -0.598 175.853 176.600 -0.248 0.000 0.980 247 E CA 0.635 56.944 56.400 -0.153 0.000 0.927 247 E CB 0.647 30.326 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 -1.376 172.978 174.700 -0.576 0.000 0.993 248 T CA -0.504 61.386 62.100 -0.350 0.000 0.975 248 T CB 0.348 69.133 68.868 -0.139 0.000 0.981 248 T HN 0.287 nan 8.240 nan 0.000 0.439 249 Y N 3.137 123.482 120.300 0.075 0.000 2.592 249 Y HA 0.329 4.879 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 57.002 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 0.318 120.109 119.800 -0.016 0.000 2.330 250 Q HA 0.771 5.111 4.340 0.000 0.000 0.269 250 Q C -0.280 175.646 176.000 -0.124 0.000 1.022 250 Q CA -1.225 54.525 55.803 -0.087 0.000 0.796 250 Q CB 2.485 31.182 28.738 -0.067 0.000 1.271 250 Q HN 0.623 nan 8.270 nan 0.000 0.450 251 G N 2.401 111.044 108.800 -0.261 0.000 2.353 251 G HA2 0.403 4.363 3.960 0.000 0.000 0.284 251 G HA3 0.403 4.363 3.960 0.000 0.000 0.284 251 G C -1.547 173.149 174.900 -0.340 0.000 1.172 251 G CA -0.516 44.432 45.100 -0.253 0.000 0.854 251 G HN 0.599 nan 8.290 nan 0.000 0.485 252 W N 1.067 122.067 121.300 -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 2.167 30.933 29.460 -1.157 0.000 1.357 252 W HN 0.303 nan 8.180 nan 0.000 0.489 253 K N 3.142 123.516 120.400 -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 0.905 33.382 32.500 -0.039 0.000 1.143 253 K HN 0.681 nan 8.250 nan 0.000 0.437 254 G N 2.134 110.998 108.800 0.107 0.000 2.574 254 G HA2 -0.415 3.545 3.960 0.000 0.000 0.301 254 G HA3 -0.415 3.545 3.960 0.000 0.000 0.301 254 G C 0.608 175.629 174.900 0.201 0.000 1.166 254 G CA 0.792 45.966 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 0.713 175.466 174.700 0.089 0.000 1.035 255 T CA 1.268 63.492 62.100 0.207 0.000 0.941 255 T CB 0.286 69.234 68.868 0.133 0.000 1.026 255 T HN 0.873 nan 8.240 nan 0.000 0.533 256 T N 2.778 117.303 114.554 -0.048 0.000 2.767 256 T HA 0.707 5.057 4.350 0.000 0.000 0.288 256 T C -0.115 174.236 174.700 -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 3.659 125.965 122.820 -0.857 0.000 2.276 257 A HA 0.744 5.064 4.320 0.000 0.000 0.316 257 A C -0.656 176.556 177.584 -0.619 0.000 1.229 257 A CA -0.644 50.658 52.037 -1.225 0.000 0.851 257 A CB 0.343 18.488 19.000 -1.426 0.000 1.165 257 A HN 0.758 nan 8.150 nan 0.000 0.513 258 L N 2.113 123.025 121.223 -0.518 0.000 2.346 258 L HA 0.389 4.729 4.340 0.000 0.000 0.276 258 L C 0.086 176.827 176.870 -0.214 0.000 1.006 258 L CA -0.477 54.189 54.840 -0.290 0.000 0.817 258 L CB 1.856 43.772 42.059 -0.237 0.000 1.272 258 L HN 0.791 nan 8.230 nan 0.000 0.421 259 N N 3.457 122.088 118.700 -0.114 0.000 2.399 259 N HA 0.120 4.861 4.740 0.000 0.000 0.259 259 N C 0.403 175.922 175.510 0.016 0.000 1.160 259 N CA 0.271 53.308 53.050 -0.022 0.000 0.946 259 N CB 0.434 38.940 38.487 0.030 0.000 1.156 259 N HN 0.643 nan 8.380 nan 0.000 0.489 260 L N 3.007 124.224 121.223 -0.009 0.000 2.591 260 L HA 0.046 4.386 4.340 0.000 0.000 0.228 260 L C 1.411 178.400 176.870 0.199 0.000 1.133 260 L CA -0.023 54.791 54.840 -0.043 0.000 0.880 260 L CB -0.396 41.367 42.059 -0.493 0.000 1.033 260 L HN 0.535 nan 8.230 nan 0.000 0.450 261 F N 2.776 122.819 119.950 0.154 0.000 2.091 261 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 261 F C -0.512 175.377 175.800 0.148 0.000 1.103 261 F CA 1.901 59.997 58.000 0.159 0.000 1.228 261 F CB -1.082 38.050 39.000 0.220 0.000 0.984 261 F HN 0.110 nan 8.300 nan 0.000 0.477 262 P HA -0.080 nan 4.420 nan 0.000 0.225 262 P C 1.863 179.209 177.300 0.077 0.000 1.156 262 P CA 0.973 64.211 63.100 0.230 0.000 0.787 262 P CB 0.023 31.860 31.700 0.227 0.000 0.802 263 V N -1.240 118.682 119.914 0.014 0.000 3.129 263 V HA 0.005 4.125 4.120 0.000 0.000 0.259 263 V C 1.404 177.402 176.094 -0.159 0.000 1.116 263 V CA 0.389 62.681 62.300 -0.013 0.000 1.127 263 V CB -0.650 31.198 31.823 0.043 0.000 0.742 263 V HN 0.160 nan 8.190 nan 0.000 0.474 264 M N 0.633 119.997 119.600 -0.394 0.000 2.250 264 M HA 0.032 4.512 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 0.272 32.105 32.600 -1.279 0.000 1.481 264 M HN 0.107 nan 8.290 nan 0.000 0.449 265 D N 3.570 123.494 120.400 -0.793 0.000 2.374 265 D HA 0.080 4.720 4.640 0.000 0.000 0.240 265 D C 0.187 176.194 176.300 -0.489 0.000 1.229 265 D CA 0.009 53.710 54.000 -0.497 0.000 0.895 265 D CB 0.152 40.765 40.800 -0.312 0.000 1.046 265 D HN 0.462 nan 8.370 nan 0.000 0.498 266 F N 1.899 121.738 119.950 -0.185 0.000 2.325 266 F HA -0.026 4.501 4.527 0.000 0.000 0.299 266 F C 2.376 178.152 175.800 -0.040 0.000 1.090 266 F CA 0.433 58.363 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 0.796 121.055 120.200 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 0.945 57.380 56.400 0.059 0.000 0.800 267 E CB 0.025 29.745 29.700 0.033 0.000 0.756 267 E HN 0.332 nan 8.360 nan 0.000 0.449 268 R N -0.732 119.770 120.500 0.003 0.000 2.148 268 R HA -0.097 4.243 4.340 0.000 0.000 0.223 268 R C 0.518 176.855 176.300 0.061 0.000 1.088 268 R CA 0.449 56.551 56.100 0.003 0.000 0.985 268 R CB -0.144 30.128 30.300 -0.046 0.000 0.880 268 R HN 0.176 nan 8.270 nan 0.000 0.451 269 Y N 1.946 122.194 120.300 -0.087 0.000 2.632 269 Y HA 0.095 4.645 4.550 0.000 0.000 0.336 269 Y C 1.124 177.031 175.900 0.012 0.000 1.237 269 Y CA -0.625 57.442 58.100 -0.055 0.000 1.595 269 Y CB -0.259 38.117 38.460 -0.140 0.000 1.508 269 Y HN -0.175 nan 8.280 nan 0.000 0.480 270 R N 0.883 121.328 120.500 -0.091 0.000 2.112 270 R HA 0.043 4.383 4.340 0.000 0.000 0.216 270 R C 0.184 176.372 176.300 -0.186 0.000 1.080 270 R CA 1.063 57.106 56.100 -0.095 0.000 0.996 270 R CB 0.407 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 -1.713 112.705 114.554 -0.226 0.000 2.883 271 T HA 0.284 4.634 4.350 0.000 0.000 0.301 271 T C -0.042 174.515 174.700 -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 71.058 68.868 -0.022 0.000 1.186 271 T HN 0.083 nan 8.240 nan 0.000 0.499 272 R N 1.697 122.125 120.500 -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 0.157 56.275 56.100 0.029 0.000 1.029 272 R CB 0.197 30.539 30.300 0.070 0.000 0.959 272 R HN 0.487 nan 8.270 nan 0.000 0.480 273 I N 3.642 124.252 120.570 0.066 0.000 2.494 273 I HA 0.022 4.192 4.170 0.000 0.000 0.289 273 I C 0.042 176.195 176.117 0.060 0.000 1.106 273 I CA -0.057 61.291 61.300 0.080 0.000 1.369 273 I CB 0.338 38.370 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 0.800 176.928 176.117 0.019 0.000 1.010 274 I CA -0.426 60.862 61.300 -0.020 0.000 1.308 274 I CB 0.540 38.374 38.000 -0.276 0.000 1.400 274 I HN 0.443 nan 8.210 nan 0.000 0.488 275 E N 5.225 125.422 120.200 -0.004 0.000 2.254 275 E HA 0.345 4.695 4.350 0.000 0.000 0.261 275 E C -0.239 176.367 176.600 0.010 0.000 1.051 275 E CA -0.956 55.372 56.400 -0.120 0.000 0.902 275 E CB 1.119 30.568 29.700 -0.419 0.000 1.168 275 E HN 0.290 nan 8.360 nan 0.000 0.423 276 K N 0.588 120.983 120.400 -0.009 0.000 2.447 276 K HA 0.320 4.640 4.320 0.000 0.000 0.281 276 K C 0.472 177.112 176.600 0.068 0.000 1.031 276 K CA 0.509 56.817 56.287 0.035 0.000 1.019 276 K CB 0.255 32.764 32.500 0.016 0.000 0.918 276 K HN 0.710 nan 8.250 nan 0.000 0.476 277 G N 2.018 110.882 108.800 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 -1.752 173.229 174.900 0.135 0.000 1.062 277 G CA -0.534 44.643 45.100 0.128 0.000 1.108 277 G HN 0.615 nan 8.290 nan 0.000 0.466 278 Q N -0.980 118.914 119.800 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 0.717 nan 8.270 nan 0.000 0.404 279 M N 1.731 121.320 119.600 -0.018 0.000 2.268 279 M HA 0.414 4.894 4.480 0.000 0.000 0.344 279 M C -1.340 174.751 176.300 -0.349 0.000 1.106 279 M CA -0.211 54.864 55.300 -0.375 0.000 1.010 279 M CB 1.660 33.901 32.600 -0.598 0.000 1.649 279 M HN 0.843 nan 8.290 nan 0.000 0.443 280 E N 4.730 124.679 120.200 -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 -0.293 0.000 0.802 280 E CB 2.244 31.839 29.700 -0.175 0.000 1.137 280 E HN 0.688 nan 8.360 nan 0.000 0.397 281 L N 4.158 125.197 121.223 -0.306 0.000 2.257 281 L HA 0.440 4.780 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 -0.469 54.214 54.840 -0.261 0.000 0.810 281 L CB 0.295 42.215 42.059 -0.232 0.000 1.193 281 L HN 0.349 nan 8.230 nan 0.000 0.425 282 I N 3.618 124.112 120.570 -0.125 0.000 2.315 282 I HA 0.212 4.382 4.170 0.000 0.000 0.291 282 I C 0.629 176.721 176.117 -0.042 0.000 1.006 282 I CA -0.425 60.827 61.300 -0.080 0.000 1.265 282 I CB 0.928 38.877 38.000 -0.085 0.000 1.387 282 I HN 0.728 nan 8.210 nan 0.000 0.475 283 N N 5.053 123.737 118.700 -0.026 0.000 2.735 283 N HA -0.188 4.552 4.740 0.000 0.000 0.248 283 N C -1.526 173.991 175.510 0.012 0.000 1.083 283 N CA 0.858 53.905 53.050 -0.005 0.000 0.703 283 N CB -0.855 37.632 38.487 -0.001 0.000 1.005 283 N HN 0.565 nan 8.380 nan 0.000 0.550 284 L N -0.339 120.889 121.223 0.008 0.000 2.342 284 L HA 0.444 4.784 4.340 0.000 0.000 0.271 284 L C 1.523 178.420 176.870 0.045 0.000 1.008 284 L CA -0.167 54.694 54.840 0.036 0.000 0.818 284 L CB 1.768 43.842 42.059 0.024 0.000 1.296 284 L HN 0.226 nan 8.230 nan 0.000 0.427 285 S N 0.542 116.290 115.700 0.081 0.000 2.441 285 S HA 0.134 4.604 4.470 0.000 0.000 0.224 285 S C 0.389 175.032 174.600 0.071 0.000 1.043 285 S CA 0.098 58.334 58.200 0.060 0.000 0.948 285 S CB 0.415 63.648 63.200 0.056 0.000 0.810 285 S HN 0.635 nan 8.310 nan 0.000 0.504 286 K N -0.026 120.473 120.400 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 0.404 0.000 0.949 286 K CA -0.515 55.913 56.287 0.234 0.000 0.849 286 K CB 2.073 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 2.517 125.573 122.820 0.393 0.000 2.488 287 A HA 0.504 4.824 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 51.515 52.037 0.279 0.000 0.693 287 A CB 1.533 20.598 19.000 0.108 0.000 1.272 287 A HN 0.700 nan 8.150 nan 0.000 0.402 288 E N 1.123 121.405 120.200 0.137 0.000 2.191 288 E HA 0.576 4.926 4.350 0.000 0.000 0.263 288 E C -1.767 174.778 176.600 -0.091 0.000 0.881 288 E CA -0.118 56.381 56.400 0.166 0.000 0.757 288 E CB 1.899 31.666 29.700 0.112 0.000 1.147 288 E HN 0.501 nan 8.360 nan 0.000 0.414 289 F N 1.729 121.807 119.950 0.213 0.000 2.546 289 F HA 0.451 4.978 4.527 0.000 0.000 0.320 289 F C 0.195 176.041 175.800 0.076 0.000 1.076 289 F CA -0.917 57.175 58.000 0.153 0.000 0.928 289 F CB 1.663 40.765 39.000 0.169 0.000 1.189 289 F HN -0.011 nan 8.300 nan 0.000 0.465 290 K N 3.734 124.256 120.400 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 -0.088 0.000 0.958 290 K CA -0.451 55.777 56.287 -0.098 0.000 0.901 290 K CB 2.420 34.758 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 -0.090 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 0.364 nan 8.210 nan 0.000 0.496 292 K N 7.257 127.619 120.400 -0.064 0.000 2.616 292 K HA 0.545 4.865 4.320 0.000 0.000 0.241 292 K C -1.041 175.456 176.600 -0.171 0.000 0.961 292 K CA -0.752 55.513 56.287 -0.036 0.000 0.942 292 K CB 1.158 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 2.039 122.632 120.500 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 -0.839 55.445 56.100 0.307 0.000 0.960 293 R CB 1.689 32.123 30.300 0.223 0.000 1.076 293 R HN 0.483 nan 8.270 nan 0.000 0.475 294 K N 1.004 121.777 120.400 0.623 0.000 2.118 294 K HA 0.493 4.813 4.320 0.000 0.000 0.264 294 K C -1.088 175.692 176.600 0.301 0.000 1.000 294 K CA -0.306 56.261 56.287 0.466 0.000 0.929 294 K CB 1.340 33.936 32.500 0.161 0.000 1.021 294 K HN 0.694 nan 8.250 nan 0.000 0.463 295 A N 3.167 126.160 122.820 0.289 0.000 2.414 295 A HA 0.216 4.536 4.320 0.000 0.000 0.286 295 A C -0.102 177.635 177.584 0.255 0.000 1.073 295 A CA -0.719 51.459 52.037 0.236 0.000 0.727 295 A CB 0.924 20.049 19.000 0.209 0.000 1.215 295 A HN 0.904 nan 8.150 nan 0.000 0.430 296 D N 0.946 121.470 120.400 0.206 0.000 2.084 296 D HA -0.062 4.578 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 2.068 56.189 54.000 0.203 0.000 0.826 296 D CB 0.192 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 0.659 120.729 119.950 0.201 0.000 2.529 297 F HA 0.404 4.931 4.527 0.000 0.000 0.320 297 F C -0.631 175.249 175.800 0.133 0.000 1.118 297 F CA -0.585 57.556 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