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 2e2g_1_C DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVCTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLXXXSATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.610 174.600 0.017 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 5 I N 0.685 121.278 120.570 0.038 0.000 2.892 5 I HA 0.464 4.634 4.170 -0.000 0.000 0.287 5 I C -2.140 174.037 176.117 0.100 0.000 1.205 5 I CA -1.311 60.059 61.300 0.116 0.000 1.409 5 I CB -0.330 37.761 38.000 0.151 0.000 1.367 5 I HN 0.157 nan 8.210 nan 0.000 0.597 6 P HA 0.358 nan 4.420 nan 0.000 0.274 6 P C -0.796 176.585 177.300 0.134 0.000 1.246 6 P CA -0.432 62.718 63.100 0.083 0.000 0.795 6 P CB 0.657 32.368 31.700 0.018 0.000 1.006 7 L N 1.025 122.299 121.223 0.084 0.000 2.334 7 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 7 L C 0.553 177.473 176.870 0.083 0.000 1.020 7 L CA -1.213 53.674 54.840 0.079 0.000 0.812 7 L CB 0.985 43.070 42.059 0.042 0.000 1.264 7 L HN 0.283 nan 8.230 nan 0.000 0.439 8 I N 1.735 122.350 120.570 0.075 0.000 2.752 8 I HA -0.015 4.155 4.170 -0.000 0.000 0.289 8 I C 1.243 177.381 176.117 0.036 0.000 1.197 8 I CA 1.507 62.842 61.300 0.059 0.000 1.432 8 I CB 0.476 38.502 38.000 0.043 0.000 1.359 8 I HN 0.937 nan 8.210 nan 0.000 0.571 9 G N 4.029 112.844 108.800 0.025 0.000 2.217 9 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 9 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 9 G C 0.158 175.065 174.900 0.011 0.000 0.990 9 G CA -0.342 44.764 45.100 0.009 0.000 0.627 9 G HN 0.609 nan 8.290 nan 0.000 0.522 10 E N 0.207 120.423 120.200 0.027 0.000 2.319 10 E HA 0.529 4.879 4.350 -0.000 0.000 0.268 10 E C 0.622 177.241 176.600 0.031 0.000 1.050 10 E CA -0.867 55.547 56.400 0.023 0.000 0.878 10 E CB 0.761 30.474 29.700 0.021 0.000 1.066 10 E HN 0.312 nan 8.360 nan 0.000 0.406 11 R N 1.769 122.284 120.500 0.025 0.000 2.590 11 R HA 0.035 4.375 4.340 -0.000 0.000 0.274 11 R C -0.907 175.441 176.300 0.080 0.000 1.061 11 R CA -0.074 56.057 56.100 0.051 0.000 1.081 11 R CB 0.182 30.505 30.300 0.039 0.000 0.984 11 R HN 0.408 nan 8.270 nan 0.000 0.448 12 F N 6.637 126.585 119.950 -0.004 0.000 2.538 12 F HA 0.246 4.773 4.527 0.000 0.000 0.371 12 F C -1.693 174.114 175.800 0.011 0.000 1.087 12 F CA -1.892 56.111 58.000 0.005 0.000 1.250 12 F CB 0.552 39.593 39.000 0.069 0.000 1.110 12 F HN 0.578 nan 8.300 nan 0.000 0.570 13 P HA -0.097 nan 4.420 nan 0.000 0.256 13 P C -0.853 176.404 177.300 -0.072 0.000 1.173 13 P CA 0.334 63.279 63.100 -0.258 0.000 0.768 13 P CB 0.288 31.733 31.700 -0.426 0.000 0.758 14 E N 4.336 124.541 120.200 0.008 0.000 2.694 14 E HA 0.081 4.431 4.350 -0.000 0.000 0.250 14 E C 0.054 176.663 176.600 0.016 0.000 0.963 14 E CA 1.016 57.441 56.400 0.042 0.000 0.949 14 E CB -0.304 29.408 29.700 0.020 0.000 0.911 14 E HN 0.345 nan 8.360 nan 0.000 0.500 15 M N 1.329 120.955 119.600 0.043 0.000 2.490 15 M HA 0.423 4.902 4.480 -0.000 0.000 0.286 15 M C -0.993 175.318 176.300 0.017 0.000 1.185 15 M CA -0.768 54.543 55.300 0.019 0.000 0.912 15 M CB 1.864 34.473 32.600 0.015 0.000 1.744 15 M HN 0.182 nan 8.290 nan 0.000 0.494 16 E N 2.372 122.569 120.200 -0.005 0.000 2.151 16 E HA 0.669 5.019 4.350 -0.000 0.000 0.275 16 E C -1.338 175.246 176.600 -0.027 0.000 0.936 16 E CA -0.813 55.573 56.400 -0.023 0.000 0.777 16 E CB 2.073 31.758 29.700 -0.024 0.000 1.108 16 E HN 0.647 nan 8.360 nan 0.000 0.401 17 V N 0.791 120.678 119.914 -0.044 0.000 2.914 17 V HA 0.613 4.733 4.120 -0.000 0.000 0.314 17 V C -0.253 175.803 176.094 -0.063 0.000 1.084 17 V CA -0.824 61.450 62.300 -0.043 0.000 0.963 17 V CB 1.845 33.650 31.823 -0.031 0.000 1.025 17 V HN 0.553 nan 8.190 nan 0.000 0.432 18 T N 3.010 117.532 114.554 -0.053 0.000 2.744 18 T HA 0.666 5.016 4.350 -0.000 0.000 0.291 18 T C 0.251 174.915 174.700 -0.061 0.000 0.957 18 T CA 0.103 62.164 62.100 -0.065 0.000 1.002 18 T CB 0.971 69.798 68.868 -0.069 0.000 0.919 18 T HN 1.264 nan 8.240 nan 0.000 0.468 19 T N -1.278 113.233 114.554 -0.072 0.000 2.910 19 T HA 0.418 4.768 4.350 -0.000 0.000 0.287 19 T C 0.499 175.174 174.700 -0.041 0.000 1.050 19 T CA -0.854 61.211 62.100 -0.059 0.000 1.011 19 T CB 1.432 70.230 68.868 -0.116 0.000 1.195 19 T HN 0.405 nan 8.240 nan 0.000 0.540 20 D N -1.442 118.948 120.400 -0.017 0.000 2.363 20 D HA -0.026 4.614 4.640 -0.000 0.000 0.226 20 D C 1.010 177.426 176.300 0.194 0.000 1.020 20 D CA 0.686 54.713 54.000 0.045 0.000 0.892 20 D CB -0.659 40.190 40.800 0.082 0.000 0.900 20 D HN 0.839 nan 8.370 nan 0.000 0.531 21 H N -0.974 118.062 119.070 -0.057 0.000 2.586 21 H HA 0.450 5.006 4.556 -0.000 0.000 0.273 21 H C 0.916 176.200 175.328 -0.073 0.000 0.997 21 H CA -0.296 55.717 56.048 -0.059 0.000 1.177 21 H CB 0.899 30.626 29.762 -0.059 0.000 1.471 21 H HN 0.285 nan 8.280 nan 0.000 0.538 22 G N 0.489 109.308 108.800 0.033 0.000 2.331 22 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.402 22 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.402 22 G C -1.366 173.489 174.900 -0.075 0.000 1.275 22 G CA -0.795 44.288 45.100 -0.028 0.000 1.003 22 G HN 0.026 nan 8.290 nan 0.000 0.500 23 V N 0.923 120.787 119.914 -0.083 0.000 2.461 23 V HA 0.614 4.734 4.120 -0.000 0.000 0.275 23 V C 0.742 176.749 176.094 -0.145 0.000 1.047 23 V CA 0.378 62.620 62.300 -0.097 0.000 0.955 23 V CB 0.388 32.171 31.823 -0.066 0.000 0.988 23 V HN 1.031 nan 8.190 nan 0.000 0.471 24 I N 1.721 122.181 120.570 -0.182 0.000 2.769 24 I HA 0.727 4.897 4.170 -0.000 0.000 0.298 24 I C -0.724 175.292 176.117 -0.168 0.000 1.128 24 I CA -1.301 59.842 61.300 -0.261 0.000 1.031 24 I CB 2.097 39.765 38.000 -0.553 0.000 1.235 24 I HN 0.382 nan 8.210 nan 0.000 0.423 25 K N 4.915 125.243 120.400 -0.120 0.000 2.201 25 K HA 0.685 5.005 4.320 -0.000 0.000 0.278 25 K C -1.505 175.060 176.600 -0.059 0.000 1.027 25 K CA -0.223 56.029 56.287 -0.058 0.000 0.909 25 K CB 0.950 33.436 32.500 -0.024 0.000 1.062 25 K HN 0.732 nan 8.250 nan 0.000 0.465 26 L N 6.859 128.079 121.223 -0.005 0.000 2.334 26 L HA 0.456 4.796 4.340 -0.000 0.000 0.276 26 L C -1.750 175.239 176.870 0.198 0.000 1.014 26 L CA -2.375 52.489 54.840 0.039 0.000 0.815 26 L CB 2.023 44.119 42.059 0.062 0.000 1.268 26 L HN 0.622 nan 8.230 nan 0.000 0.428 27 P HA -0.010 nan 4.420 nan 0.000 0.236 27 P C 0.407 177.781 177.300 0.124 0.000 1.177 27 P CA 0.438 63.683 63.100 0.242 0.000 0.773 27 P CB 0.258 32.160 31.700 0.337 0.000 0.878 28 D N -0.735 119.708 120.400 0.071 0.000 2.154 28 D HA -0.256 4.384 4.640 -0.000 0.000 0.190 28 D C 1.827 178.107 176.300 -0.034 0.000 1.003 28 D CA 1.565 55.580 54.000 0.025 0.000 0.849 28 D CB -1.133 39.676 40.800 0.014 0.000 0.942 28 D HN 0.300 nan 8.370 nan 0.000 0.446 29 H N -1.104 117.826 119.070 -0.233 0.000 2.319 29 H HA -0.191 4.365 4.556 -0.000 0.000 0.297 29 H C 1.780 176.858 175.328 -0.417 0.000 1.097 29 H CA 1.833 57.642 56.048 -0.399 0.000 1.285 29 H CB -0.324 29.044 29.762 -0.657 0.000 1.368 29 H HN 0.343 nan 8.280 nan 0.000 0.495 30 Y N -1.302 118.939 120.300 -0.100 0.000 2.201 30 Y HA -0.110 4.440 4.550 -0.000 0.000 0.292 30 Y C 2.791 178.690 175.900 -0.001 0.000 1.119 30 Y CA 0.781 58.842 58.100 -0.065 0.000 1.127 30 Y CB -0.409 38.064 38.460 0.021 0.000 1.019 30 Y HN 0.005 nan 8.280 nan 0.000 0.514 31 V N -0.171 119.850 119.914 0.178 0.000 2.250 31 V HA -0.416 3.704 4.120 -0.000 0.000 0.253 31 V C 2.239 178.357 176.094 0.041 0.000 1.065 31 V CA 2.345 64.706 62.300 0.101 0.000 1.039 31 V CB -1.101 30.770 31.823 0.080 0.000 0.647 31 V HN 0.408 nan 8.190 nan 0.000 0.446 32 S N -0.604 115.088 115.700 -0.013 0.000 2.392 32 S HA -0.319 4.151 4.470 -0.000 0.000 0.232 32 S C 1.722 176.298 174.600 -0.040 0.000 1.041 32 S CA 1.930 60.104 58.200 -0.044 0.000 1.026 32 S CB -0.394 62.744 63.200 -0.103 0.000 0.845 32 S HN 0.784 nan 8.310 nan 0.000 0.465 33 Q N -0.083 119.689 119.800 -0.046 0.000 2.320 33 Q HA 0.322 4.662 4.340 -0.000 0.000 0.201 33 Q C 1.193 177.226 176.000 0.054 0.000 0.910 33 Q CA 0.246 56.040 55.803 -0.014 0.000 0.946 33 Q CB 0.245 28.961 28.738 -0.038 0.000 1.062 33 Q HN 0.561 nan 8.270 nan 0.000 0.503 34 G N 1.881 110.726 108.800 0.075 0.000 2.225 34 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 34 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 34 G C -0.152 174.861 174.900 0.189 0.000 1.024 34 G CA 0.307 45.476 45.100 0.115 0.000 0.784 34 G HN 0.109 nan 8.290 nan 0.000 0.507 35 K N -0.952 119.583 120.400 0.224 0.000 2.123 35 K HA 0.439 4.759 4.320 -0.000 0.000 0.259 35 K C 0.071 176.907 176.600 0.394 0.000 0.960 35 K CA -0.817 55.656 56.287 0.311 0.000 0.872 35 K CB 1.146 33.820 32.500 0.289 0.000 1.079 35 K HN 0.139 nan 8.250 nan 0.000 0.440 36 W N 2.485 123.831 121.300 0.078 0.000 2.161 36 W HA 0.252 4.912 4.660 -0.000 0.000 0.344 36 W C 0.433 176.958 176.519 0.010 0.000 1.262 36 W CA -0.245 57.111 57.345 0.019 0.000 1.270 36 W CB -0.021 29.424 29.460 -0.025 0.000 1.126 36 W HN 0.458 nan 8.180 nan 0.000 0.598 37 F N -0.903 118.998 119.950 -0.081 0.000 2.588 37 F HA 0.773 5.300 4.527 0.000 0.000 0.314 37 F C -1.221 174.465 175.800 -0.190 0.000 1.069 37 F CA -1.753 56.045 58.000 -0.336 0.000 0.931 37 F CB 0.743 39.189 39.000 -0.924 0.000 1.260 37 F HN -0.075 nan 8.300 nan 0.000 0.465 38 V N 4.156 124.010 119.914 -0.099 0.000 2.328 38 V HA 0.322 4.441 4.120 -0.000 0.000 0.278 38 V C -0.314 175.733 176.094 -0.079 0.000 1.021 38 V CA -0.597 61.648 62.300 -0.092 0.000 0.838 38 V CB 1.207 32.982 31.823 -0.080 0.000 0.999 38 V HN 0.839 nan 8.190 nan 0.000 0.447 39 L N 7.392 128.615 121.223 -0.000 0.000 2.265 39 L HA 0.645 4.985 4.340 -0.000 0.000 0.288 39 L C -0.685 176.228 176.870 0.071 0.000 1.058 39 L CA -0.198 54.623 54.840 -0.033 0.000 0.809 39 L CB 0.410 42.543 42.059 0.124 0.000 1.179 39 L HN 0.668 nan 8.230 nan 0.000 0.429 40 F N 1.787 121.661 119.950 -0.127 0.000 2.546 40 F HA 0.811 5.338 4.527 -0.000 0.000 0.320 40 F C -0.367 175.384 175.800 -0.081 0.000 1.076 40 F CA -0.790 57.141 58.000 -0.115 0.000 0.928 40 F CB 1.470 40.338 39.000 -0.220 0.000 1.189 40 F HN 0.236 nan 8.300 nan 0.000 0.465 41 S N 0.705 116.383 115.700 -0.038 0.000 2.568 41 S HA 0.617 5.086 4.470 -0.000 0.000 0.293 41 S C -1.525 172.785 174.600 -0.483 0.000 1.089 41 S CA -0.779 57.359 58.200 -0.104 0.000 0.945 41 S CB 1.459 64.712 63.200 0.089 0.000 1.077 41 S HN 0.686 nan 8.310 nan 0.000 0.485 42 H N 0.404 119.625 119.070 0.250 0.000 2.954 42 H HA 0.265 4.821 4.556 0.000 0.000 0.361 42 H C -2.407 173.023 175.328 0.170 0.000 1.122 42 H CA -1.588 54.599 56.048 0.231 0.000 1.217 42 H CB 1.839 31.775 29.762 0.291 0.000 1.776 42 H HN 0.262 nan 8.280 nan 0.000 0.533 43 P HA -0.041 nan 4.420 nan 0.000 0.218 43 P C -0.100 177.275 177.300 0.124 0.000 1.148 43 P CA 1.326 64.526 63.100 0.167 0.000 0.822 43 P CB 0.718 32.524 31.700 0.178 0.000 0.784 44 A N -1.997 120.878 122.820 0.091 0.000 2.569 44 A HA 0.413 4.733 4.320 -0.000 0.000 0.292 44 A C -1.604 175.780 177.584 -0.333 0.000 1.032 44 A CA -0.733 51.280 52.037 -0.039 0.000 0.669 44 A CB 0.146 19.121 19.000 -0.040 0.000 1.290 44 A HN -0.209 nan 8.150 nan 0.000 0.422 45 D N -0.428 119.672 120.400 -0.499 0.000 2.354 45 D HA 0.606 5.246 4.640 -0.000 0.000 0.247 45 D C 0.262 175.825 176.300 -1.229 0.000 1.138 45 D CA 0.335 53.486 54.000 -1.414 0.000 0.958 45 D CB -0.068 40.225 40.800 -0.845 0.000 1.144 45 D HN 0.614 nan 8.370 nan 0.000 0.458 46 F N -1.375 117.345 119.950 -2.049 0.000 3.071 46 F HA -0.238 4.288 4.527 -0.000 0.000 0.295 46 F C 0.249 175.662 175.800 -0.645 0.000 0.919 46 F CA 0.460 57.788 58.000 -1.120 0.000 1.050 46 F CB -1.827 36.725 39.000 -0.747 0.000 1.040 46 F HN 0.208 nan 8.300 nan 0.000 0.692 47 T N -2.374 111.930 114.554 -0.417 0.000 2.841 47 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 47 T C -1.257 173.411 174.700 -0.053 0.000 1.000 47 T CA -1.627 60.370 62.100 -0.172 0.000 0.977 47 T CB 2.749 71.544 68.868 -0.121 0.000 0.979 47 T HN -0.128 nan 8.240 nan 0.000 0.446 48 P HA -0.018 nan 4.420 nan 0.000 0.220 48 P C 1.497 178.825 177.300 0.048 0.000 1.152 48 P CA 0.374 63.484 63.100 0.016 0.000 0.812 48 P CB 0.096 31.798 31.700 0.003 0.000 0.792 49 V N 0.442 120.387 119.914 0.051 0.000 2.379 49 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 49 V C 2.914 179.066 176.094 0.096 0.000 1.044 49 V CA 1.861 64.205 62.300 0.073 0.000 1.036 49 V CB -1.404 30.467 31.823 0.079 0.000 0.664 49 V HN 0.158 nan 8.190 nan 0.000 0.453 50 C N -0.174 119.185 119.300 0.100 0.000 2.425 50 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 50 C C 2.924 177.799 174.990 -0.191 0.000 1.280 50 C CA 1.506 60.523 59.018 -0.001 0.000 1.744 50 C CB -1.382 26.315 27.740 -0.071 0.000 1.989 50 C HN 0.598 nan 8.230 nan 0.000 0.491 51 T N 1.219 115.749 114.554 -0.039 0.000 2.867 51 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 51 T C 1.953 176.697 174.700 0.075 0.000 1.057 51 T CA 2.137 64.217 62.100 -0.034 0.000 1.136 51 T CB -0.498 68.462 68.868 0.153 0.000 0.874 51 T HN 0.849 nan 8.240 nan 0.000 0.466 52 T N 1.144 115.752 114.554 0.089 0.000 2.777 52 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 52 T C 1.744 176.505 174.700 0.102 0.000 1.040 52 T CA 1.074 63.230 62.100 0.094 0.000 1.141 52 T CB -0.332 68.574 68.868 0.064 0.000 0.868 52 T HN 0.495 nan 8.240 nan 0.000 0.444 53 E N 0.382 120.664 120.200 0.136 0.000 2.107 53 E HA 0.035 4.384 4.350 -0.000 0.000 0.191 53 E C 1.834 178.655 176.600 0.369 0.000 0.982 53 E CA 0.673 57.163 56.400 0.149 0.000 0.809 53 E CB -0.299 29.544 29.700 0.239 0.000 0.756 53 E HN 0.380 nan 8.360 nan 0.000 0.459 54 F N 0.961 120.988 119.950 0.128 0.000 2.095 54 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 54 F C 2.316 178.247 175.800 0.217 0.000 1.104 54 F CA 0.717 58.846 58.000 0.215 0.000 1.232 54 F CB -0.829 38.118 39.000 -0.089 0.000 0.987 54 F HN -0.137 nan 8.300 nan 0.000 0.475 55 V N -1.422 118.672 119.914 0.301 0.000 2.515 55 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 55 V C 2.502 178.688 176.094 0.153 0.000 1.058 55 V CA 1.873 64.285 62.300 0.187 0.000 1.064 55 V CB -0.735 31.173 31.823 0.141 0.000 0.675 55 V HN 0.379 nan 8.190 nan 0.000 0.461 56 S N -0.913 114.845 115.700 0.096 0.000 2.387 56 S HA -0.069 4.401 4.470 -0.000 0.000 0.226 56 S C 1.836 176.420 174.600 -0.028 0.000 1.026 56 S CA 1.098 59.282 58.200 -0.027 0.000 0.972 56 S CB -0.318 62.785 63.200 -0.162 0.000 0.814 56 S HN 0.538 nan 8.310 nan 0.000 0.477 57 F N 1.831 121.785 119.950 0.006 0.000 2.113 57 F HA 0.038 4.564 4.527 -0.000 0.000 0.297 57 F C 2.666 178.584 175.800 0.197 0.000 1.103 57 F CA 0.898 58.869 58.000 -0.049 0.000 1.248 57 F CB -0.547 38.168 39.000 -0.474 0.000 0.999 57 F HN 0.272 nan 8.300 nan 0.000 0.475 58 A N 0.397 123.502 122.820 0.476 0.000 1.948 58 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 58 A C 2.182 179.935 177.584 0.282 0.000 1.177 58 A CA 1.595 53.842 52.037 0.349 0.000 0.636 58 A CB -0.600 18.488 19.000 0.146 0.000 0.815 58 A HN 0.313 nan 8.150 nan 0.000 0.449 59 R N -1.046 119.585 120.500 0.218 0.000 2.236 59 R HA 0.041 4.381 4.340 -0.000 0.000 0.208 59 R C 0.937 177.354 176.300 0.194 0.000 1.036 59 R CA 0.857 57.058 56.100 0.170 0.000 1.001 59 R CB -0.079 30.284 30.300 0.104 0.000 0.896 59 R HN 0.424 nan 8.270 nan 0.000 0.464 60 R N -0.344 120.316 120.500 0.267 0.000 2.552 60 R HA 0.065 4.405 4.340 -0.000 0.000 0.314 60 R C 0.796 177.345 176.300 0.415 0.000 1.041 60 R CA -0.203 56.043 56.100 0.244 0.000 1.076 60 R CB 0.140 30.545 30.300 0.175 0.000 1.290 60 R HN 0.151 nan 8.270 nan 0.000 0.563 61 Y N 0.977 121.453 120.300 0.292 0.000 2.263 61 Y HA -0.105 4.445 4.550 -0.000 0.000 0.292 61 Y C 2.012 178.062 175.900 0.249 0.000 1.130 61 Y CA 1.509 59.803 58.100 0.323 0.000 1.179 61 Y CB 0.343 38.957 38.460 0.257 0.000 0.998 61 Y HN -0.025 nan 8.280 nan 0.000 0.532 62 E N 0.414 120.672 120.200 0.096 0.000 2.152 62 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 62 E C 1.618 178.190 176.600 -0.047 0.000 0.983 62 E CA 1.444 57.832 56.400 -0.020 0.000 0.818 62 E CB -0.313 29.430 29.700 0.072 0.000 0.758 62 E HN 0.459 nan 8.360 nan 0.000 0.467 63 D N -0.888 119.491 120.400 -0.036 0.000 2.178 63 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 63 D C 1.473 177.622 176.300 -0.252 0.000 0.974 63 D CA 0.729 54.646 54.000 -0.138 0.000 0.841 63 D CB -0.196 40.477 40.800 -0.213 0.000 0.953 63 D HN 0.252 nan 8.370 nan 0.000 0.478 64 F N 0.852 120.721 119.950 -0.134 0.000 2.163 64 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 64 F C 2.580 178.272 175.800 -0.180 0.000 1.094 64 F CA 0.614 58.522 58.000 -0.153 0.000 1.290 64 F CB 0.056 38.990 39.000 -0.111 0.000 1.017 64 F HN -0.157 nan 8.300 nan 0.000 0.483 65 Q N 0.275 120.018 119.800 -0.095 0.000 2.167 65 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 65 Q C 2.235 178.198 176.000 -0.061 0.000 0.970 65 Q CA 1.158 56.894 55.803 -0.112 0.000 0.855 65 Q CB -0.455 28.161 28.738 -0.203 0.000 0.911 65 Q HN 0.444 nan 8.270 nan 0.000 0.438 66 R N 0.198 120.660 120.500 -0.064 0.000 2.096 66 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 66 R C 2.139 178.404 176.300 -0.059 0.000 1.127 66 R CA 0.785 56.857 56.100 -0.047 0.000 0.968 66 R CB -0.185 30.093 30.300 -0.036 0.000 0.861 66 R HN 0.206 nan 8.270 nan 0.000 0.440 67 L N -0.360 120.810 121.223 -0.088 0.000 2.599 67 L HA 0.159 4.499 4.340 -0.000 0.000 0.230 67 L C 0.981 177.768 176.870 -0.140 0.000 1.141 67 L CA 0.348 55.107 54.840 -0.135 0.000 0.877 67 L CB 0.047 41.988 42.059 -0.197 0.000 1.009 67 L HN 0.391 nan 8.230 nan 0.000 0.447 68 G N 0.692 109.455 108.800 -0.061 0.000 2.225 68 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.264 68 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.264 68 G C -0.146 174.777 174.900 0.038 0.000 1.060 68 G CA 0.060 45.154 45.100 -0.009 0.000 0.833 68 G HN 0.126 nan 8.290 nan 0.000 0.498 69 V N 0.564 120.511 119.914 0.054 0.000 2.448 69 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 69 V C -0.280 175.871 176.094 0.095 0.000 1.025 69 V CA -1.045 61.334 62.300 0.131 0.000 0.859 69 V CB 1.882 33.829 31.823 0.206 0.000 0.988 69 V HN 0.271 nan 8.190 nan 0.000 0.431 70 D N 3.679 124.107 120.400 0.046 0.000 2.229 70 D HA 0.595 5.235 4.640 -0.000 0.000 0.249 70 D C -0.455 175.735 176.300 -0.184 0.000 1.027 70 D CA -0.134 53.846 54.000 -0.032 0.000 0.923 70 D CB 2.154 42.939 40.800 -0.025 0.000 1.174 70 D HN 0.286 nan 8.370 nan 0.000 0.443 71 L N 1.806 122.920 121.223 -0.182 0.000 2.329 71 L HA 0.579 4.919 4.340 -0.000 0.000 0.279 71 L C -0.285 176.339 176.870 -0.410 0.000 1.014 71 L CA -0.779 53.827 54.840 -0.391 0.000 0.814 71 L CB 2.005 43.726 42.059 -0.562 0.000 1.257 71 L HN 0.205 nan 8.230 nan 0.000 0.424 72 I N 1.790 121.976 120.570 -0.640 0.000 2.534 72 I HA 0.505 4.675 4.170 -0.000 0.000 0.286 72 I C 0.123 175.580 176.117 -1.100 0.000 1.094 72 I CA -0.242 60.700 61.300 -0.596 0.000 1.055 72 I CB 1.624 39.423 38.000 -0.334 0.000 1.225 72 I HN 0.628 nan 8.210 nan 0.000 0.435 73 G N 7.299 115.482 108.800 -1.029 0.000 2.539 73 G HA2 0.472 4.432 3.960 -0.000 0.000 0.258 73 G HA3 0.472 4.432 3.960 -0.000 0.000 0.258 73 G C -1.160 173.542 174.900 -0.330 0.000 1.202 73 G CA -0.422 44.104 45.100 -0.957 0.000 0.851 73 G HN 0.462 nan 8.290 nan 0.000 0.556 74 L N 0.679 121.858 121.223 -0.072 0.000 2.386 74 L HA 0.829 5.169 4.340 -0.000 0.000 0.271 74 L C -0.772 176.248 176.870 0.251 0.000 0.993 74 L CA -0.659 54.229 54.840 0.079 0.000 0.819 74 L CB 1.551 43.648 42.059 0.063 0.000 1.294 74 L HN 0.584 nan 8.230 nan 0.000 0.414 75 S N 3.002 118.852 115.700 0.250 0.000 2.546 75 S HA 0.629 5.099 4.470 -0.000 0.000 0.274 75 S C -0.976 173.809 174.600 0.308 0.000 1.121 75 S CA -0.439 57.945 58.200 0.307 0.000 0.887 75 S CB 1.788 65.174 63.200 0.310 0.000 1.094 75 S HN 0.440 nan 8.310 nan 0.000 0.474 76 V N 4.545 124.592 119.914 0.222 0.000 2.153 76 V HA 0.436 4.556 4.120 -0.000 0.000 0.250 76 V C -0.316 175.864 176.094 0.143 0.000 1.334 76 V CA 0.115 62.507 62.300 0.153 0.000 1.249 76 V CB -0.852 31.031 31.823 0.100 0.000 1.371 76 V HN 0.715 nan 8.190 nan 0.000 0.498 77 D N 0.502 121.008 120.400 0.177 0.000 2.653 77 D HA 0.277 4.917 4.640 -0.000 0.000 0.258 77 D C -0.246 175.959 176.300 -0.158 0.000 1.252 77 D CA -0.264 53.784 54.000 0.081 0.000 0.777 77 D CB 2.447 43.348 40.800 0.168 0.000 1.339 77 D HN 0.425 nan 8.370 nan 0.000 0.422 78 S N -0.701 114.895 115.700 -0.173 0.000 2.580 78 S HA 0.056 4.526 4.470 -0.000 0.000 0.266 78 S C 1.433 175.655 174.600 -0.631 0.000 1.354 78 S CA -0.380 57.645 58.200 -0.291 0.000 1.008 78 S CB 1.233 64.410 63.200 -0.037 0.000 0.898 78 S HN 0.347 nan 8.310 nan 0.000 0.555 79 V N 2.037 121.559 119.914 -0.654 0.000 2.392 79 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 79 V C 1.784 177.635 176.094 -0.406 0.000 1.059 79 V CA 2.066 64.007 62.300 -0.598 0.000 1.051 79 V CB -1.219 30.261 31.823 -0.572 0.000 0.658 79 V HN 0.846 nan 8.190 nan 0.000 0.455 80 F N 0.905 120.840 119.950 -0.026 0.000 2.126 80 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 80 F C 2.740 178.609 175.800 0.114 0.000 1.096 80 F CA 1.673 59.702 58.000 0.049 0.000 1.255 80 F CB -1.178 37.845 39.000 0.039 0.000 0.997 80 F HN 0.116 nan 8.300 nan 0.000 0.479 81 S N -0.900 114.939 115.700 0.231 0.000 2.382 81 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 81 S C 1.720 176.538 174.600 0.362 0.000 1.027 81 S CA 1.407 59.790 58.200 0.304 0.000 0.991 81 S CB -0.534 62.820 63.200 0.257 0.000 0.823 81 S HN 0.379 nan 8.310 nan 0.000 0.469 82 H N 1.398 120.573 119.070 0.174 0.000 2.321 82 H HA 0.078 4.634 4.556 -0.000 0.000 0.300 82 H C 2.089 177.523 175.328 0.176 0.000 1.087 82 H CA 0.974 57.150 56.048 0.213 0.000 1.319 82 H CB -0.734 29.103 29.762 0.126 0.000 1.379 82 H HN 0.363 nan 8.280 nan 0.000 0.501 83 I N 0.497 121.230 120.570 0.271 0.000 2.208 83 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 83 I C 2.217 178.484 176.117 0.250 0.000 1.097 83 I CA 1.212 62.639 61.300 0.211 0.000 1.363 83 I CB -0.153 37.952 38.000 0.176 0.000 1.051 83 I HN 0.105 nan 8.210 nan 0.000 0.413 84 K N -0.168 120.424 120.400 0.319 0.000 2.097 84 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 84 K C 1.813 178.692 176.600 0.466 0.000 1.050 84 K CA 1.110 57.641 56.287 0.406 0.000 0.938 84 K CB -0.592 32.203 32.500 0.492 0.000 0.718 84 K HN 0.394 nan 8.250 nan 0.000 0.442 85 W N 3.020 124.276 121.300 -0.073 0.000 2.332 85 W HA -0.185 4.475 4.660 -0.000 0.000 0.321 85 W C 1.841 178.336 176.519 -0.040 0.000 1.219 85 W CA 1.383 58.421 57.345 -0.512 0.000 1.277 85 W CB -0.615 28.393 29.460 -0.753 0.000 1.161 85 W HN 0.008 nan 8.180 nan 0.000 0.476 86 K N -0.179 120.270 120.400 0.082 0.000 2.052 86 K HA -0.274 4.046 4.320 -0.000 0.000 0.215 86 K C 1.905 178.578 176.600 0.123 0.000 1.053 86 K CA 2.483 58.773 56.287 0.004 0.000 0.934 86 K CB -0.582 31.899 32.500 -0.033 0.000 0.717 86 K HN 0.295 nan 8.250 nan 0.000 0.450 87 E N -0.421 119.896 120.200 0.196 0.000 2.077 87 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 87 E C 1.810 178.583 176.600 0.287 0.000 0.989 87 E CA 1.262 57.781 56.400 0.199 0.000 0.800 87 E CB -0.219 29.609 29.700 0.214 0.000 0.746 87 E HN 0.424 nan 8.360 nan 0.000 0.452 88 W N 1.693 123.143 121.300 0.249 0.000 2.333 88 W HA -0.225 4.435 4.660 -0.000 0.000 0.316 88 W C 1.938 178.640 176.519 0.304 0.000 1.215 88 W CA 1.684 59.239 57.345 0.350 0.000 1.278 88 W CB -0.213 29.491 29.460 0.407 0.000 1.154 88 W HN -0.068 nan 8.180 nan 0.000 0.486 89 I N 0.374 121.332 120.570 0.647 0.000 2.151 89 I HA -0.370 3.800 4.170 -0.000 0.000 0.243 89 I C 2.481 178.645 176.117 0.078 0.000 1.080 89 I CA 2.151 63.669 61.300 0.364 0.000 1.339 89 I CB -0.924 37.196 38.000 0.199 0.000 1.039 89 I HN 0.153 nan 8.210 nan 0.000 0.409 90 E N 1.244 121.476 120.200 0.053 0.000 2.077 90 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 90 E C 2.376 178.936 176.600 -0.067 0.000 0.989 90 E CA 1.278 57.671 56.400 -0.012 0.000 0.800 90 E CB -0.013 29.680 29.700 -0.012 0.000 0.746 90 E HN 0.335 nan 8.360 nan 0.000 0.452 91 R N -0.476 119.973 120.500 -0.085 0.000 2.066 91 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 91 R C 2.180 178.237 176.300 -0.405 0.000 1.131 91 R CA 1.895 57.862 56.100 -0.222 0.000 0.955 91 R CB -0.231 29.940 30.300 -0.215 0.000 0.851 91 R HN 0.364 nan 8.270 nan 0.000 0.432 92 H N -0.989 117.750 119.070 -0.552 0.000 2.525 92 H HA 0.109 4.665 4.556 -0.000 0.000 0.275 92 H C 1.671 176.792 175.328 -0.344 0.000 0.984 92 H CA 1.181 56.856 56.048 -0.622 0.000 1.264 92 H CB 0.594 29.534 29.762 -1.370 0.000 1.432 92 H HN 0.292 nan 8.280 nan 0.000 0.549 93 I N -0.831 119.658 120.570 -0.135 0.000 4.187 93 I HA 0.134 4.304 4.170 -0.000 0.000 0.326 93 I C 1.268 177.372 176.117 -0.021 0.000 1.302 93 I CA 0.391 61.682 61.300 -0.015 0.000 1.196 93 I CB 0.889 38.936 38.000 0.078 0.000 1.095 93 I HN 0.195 nan 8.210 nan 0.000 0.411 94 G N 2.358 111.126 108.800 -0.053 0.000 2.176 94 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.252 94 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.252 94 G C -0.057 174.832 174.900 -0.019 0.000 1.024 94 G CA 0.085 45.159 45.100 -0.044 0.000 0.755 94 G HN 0.199 nan 8.290 nan 0.000 0.507 95 V N 0.523 120.431 119.914 -0.010 0.000 2.443 95 V HA 0.451 4.571 4.120 -0.000 0.000 0.293 95 V C 0.777 176.850 176.094 -0.035 0.000 1.021 95 V CA -1.010 61.287 62.300 -0.006 0.000 0.848 95 V CB 1.654 33.491 31.823 0.024 0.000 0.998 95 V HN 0.441 nan 8.190 nan 0.000 0.424 96 R N 4.798 125.261 120.500 -0.061 0.000 2.442 96 R HA 0.343 4.683 4.340 -0.000 0.000 0.291 96 R C -0.630 175.553 176.300 -0.196 0.000 1.069 96 R CA -0.380 55.655 56.100 -0.108 0.000 1.022 96 R CB 0.502 30.743 30.300 -0.098 0.000 0.976 96 R HN 0.520 nan 8.270 nan 0.000 0.443 97 I N 8.347 128.744 120.570 -0.288 0.000 2.291 97 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 97 I C -1.453 174.276 176.117 -0.647 0.000 1.050 97 I CA -2.314 58.645 61.300 -0.567 0.000 1.245 97 I CB 1.188 38.795 38.000 -0.654 0.000 1.405 97 I HN 0.563 nan 8.210 nan 0.000 0.478 98 P HA 0.065 nan 4.420 nan 0.000 0.251 98 P C 0.064 177.210 177.300 -0.257 0.000 1.223 98 P CA 0.324 63.140 63.100 -0.473 0.000 0.796 98 P CB 0.146 31.414 31.700 -0.721 0.000 1.068 99 F N -0.011 119.813 119.950 -0.209 0.000 2.408 99 F HA 0.757 5.284 4.527 0.000 0.000 0.325 99 F C -2.491 173.040 175.800 -0.449 0.000 1.082 99 F CA -3.841 54.041 58.000 -0.197 0.000 1.032 99 F CB -1.122 37.760 39.000 -0.196 0.000 1.259 99 F HN -0.340 nan 8.300 nan 0.000 0.503 100 P HA 0.291 nan 4.420 nan 0.000 0.272 100 P C -0.704 176.410 177.300 -0.311 0.000 1.230 100 P CA -0.061 62.672 63.100 -0.612 0.000 0.788 100 P CB 0.828 32.277 31.700 -0.419 0.000 0.949 101 I N 1.507 121.922 120.570 -0.259 0.000 2.478 101 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 101 I C 0.322 176.428 176.117 -0.018 0.000 1.042 101 I CA -0.983 60.219 61.300 -0.164 0.000 1.067 101 I CB 1.442 39.317 38.000 -0.208 0.000 1.233 101 I HN 0.144 nan 8.210 nan 0.000 0.431 102 I N 5.068 125.625 120.570 -0.022 0.000 2.668 102 I HA 0.075 4.245 4.170 -0.000 0.000 0.285 102 I C 0.967 177.225 176.117 0.235 0.000 1.168 102 I CA 0.197 61.529 61.300 0.053 0.000 1.424 102 I CB 0.640 38.650 38.000 0.016 0.000 1.377 102 I HN 0.660 nan 8.210 nan 0.000 0.560 103 A N 5.119 128.043 122.820 0.173 0.000 2.376 103 A HA 0.189 4.509 4.320 -0.000 0.000 0.298 103 A C 0.022 177.640 177.584 0.057 0.000 1.271 103 A CA -0.265 51.820 52.037 0.080 0.000 0.926 103 A CB -0.114 18.771 19.000 -0.191 0.000 1.141 103 A HN 0.714 nan 8.150 nan 0.000 0.539 104 D N 3.524 123.995 120.400 0.118 0.000 3.088 104 D HA 0.265 4.905 4.640 -0.000 0.000 0.310 104 D C -2.395 173.934 176.300 0.049 0.000 1.351 104 D CA -1.631 52.411 54.000 0.070 0.000 0.921 104 D CB 0.678 41.533 40.800 0.092 0.000 1.045 104 D HN 0.317 nan 8.370 nan 0.000 0.504 105 P HA 0.076 nan 4.420 nan 0.000 0.275 105 P C 0.342 177.651 177.300 0.015 0.000 1.227 105 P CA 0.179 63.288 63.100 0.014 0.000 0.781 105 P CB 1.651 33.348 31.700 -0.005 0.000 0.906 106 Q N 2.262 122.072 119.800 0.017 0.000 2.404 106 Q HA -0.207 4.133 4.340 -0.000 0.000 0.151 106 Q C 0.920 176.929 176.000 0.014 0.000 0.589 106 Q CA 1.743 57.553 55.803 0.012 0.000 1.298 106 Q CB -2.187 26.556 28.738 0.008 0.000 1.175 106 Q HN 0.840 nan 8.270 nan 0.000 1.025 107 G N -1.370 107.444 108.800 0.024 0.000 2.143 107 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.249 107 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.249 107 G C 0.412 175.325 174.900 0.022 0.000 0.981 107 G CA 1.112 46.229 45.100 0.028 0.000 0.665 107 G HN 0.468 nan 8.290 nan 0.000 0.528 108 T N 0.210 114.773 114.554 0.014 0.000 2.684 108 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 108 T C 2.543 177.242 174.700 -0.002 0.000 1.036 108 T CA 1.884 63.986 62.100 0.003 0.000 1.148 108 T CB -0.227 68.640 68.868 -0.001 0.000 0.863 108 T HN 0.352 nan 8.240 nan 0.000 0.436 109 V N 1.672 121.589 119.914 0.005 0.000 2.358 109 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 109 V C 2.914 179.008 176.094 -0.000 0.000 1.047 109 V CA 1.573 63.872 62.300 -0.002 0.000 1.035 109 V CB -1.238 30.597 31.823 0.019 0.000 0.658 109 V HN 0.540 nan 8.190 nan 0.000 0.452 110 A N -0.303 122.536 122.820 0.032 0.000 1.933 110 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 110 A C 2.404 180.013 177.584 0.041 0.000 1.175 110 A CA 1.915 53.986 52.037 0.057 0.000 0.628 110 A CB -0.490 18.555 19.000 0.076 0.000 0.814 110 A HN 0.461 nan 8.150 nan 0.000 0.444 111 R N -1.159 119.354 120.500 0.021 0.000 2.073 111 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 111 R C 2.445 178.739 176.300 -0.009 0.000 1.120 111 R CA 1.444 57.550 56.100 0.011 0.000 0.967 111 R CB -0.174 30.128 30.300 0.004 0.000 0.862 111 R HN 0.450 nan 8.270 nan 0.000 0.436 112 R N 0.801 121.282 120.500 -0.031 0.000 2.091 112 R HA -0.075 4.264 4.340 -0.000 0.000 0.238 112 R C 1.710 177.946 176.300 -0.106 0.000 1.136 112 R CA 1.485 57.544 56.100 -0.069 0.000 0.959 112 R CB -0.426 29.823 30.300 -0.085 0.000 0.856 112 R HN 0.232 nan 8.270 nan 0.000 0.437 113 L N -0.522 120.634 121.223 -0.111 0.000 2.610 113 L HA 0.231 4.571 4.340 -0.000 0.000 0.232 113 L C 1.057 177.958 176.870 0.051 0.000 1.149 113 L CA 0.474 55.240 54.840 -0.124 0.000 0.872 113 L CB -0.309 41.626 42.059 -0.206 0.000 0.992 113 L HN 0.589 nan 8.230 nan 0.000 0.447 114 G N 0.655 109.480 108.800 0.040 0.000 2.221 114 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.265 114 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.265 114 G C 0.630 175.594 174.900 0.106 0.000 1.041 114 G CA 0.235 45.372 45.100 0.061 0.000 0.807 114 G HN 0.382 nan 8.290 nan 0.000 0.502 115 L N -1.432 119.876 121.223 0.142 0.000 2.554 115 L HA 0.460 4.800 4.340 -0.000 0.000 0.226 115 L C 1.542 178.477 176.870 0.108 0.000 1.137 115 L CA 0.402 55.347 54.840 0.176 0.000 0.863 115 L CB 0.003 42.197 42.059 0.226 0.000 0.985 115 L HN 0.407 nan 8.230 nan 0.000 0.451 121 A N 2.197 124.959 122.820 -0.097 0.000 3.488 121 A HA 0.447 4.767 4.320 -0.000 0.000 0.147 121 A C 1.957 179.413 177.584 -0.213 0.000 1.216 121 A CA 2.234 54.194 52.037 -0.130 0.000 0.998 121 A CB -1.241 17.738 19.000 -0.036 0.000 1.066 121 A HN 1.570 nan 8.150 nan 0.000 0.548 122 T N -3.996 110.502 114.554 -0.094 0.000 12.518 122 T HA -0.350 4.000 4.350 -0.000 0.000 0.408 122 T C 1.305 176.020 174.700 0.025 0.000 1.526 122 T CA 1.936 64.009 62.100 -0.045 0.000 2.493 122 T CB -2.475 66.369 68.868 -0.041 0.000 2.732 122 T HN 0.872 nan 8.240 nan 0.000 0.713 123 H N 2.183 121.286 119.070 0.055 0.000 2.437 123 H HA -0.058 4.498 4.556 -0.000 0.000 0.296 123 H C 2.733 178.107 175.328 0.077 0.000 1.121 123 H CA 2.452 58.536 56.048 0.060 0.000 1.255 123 H CB -1.053 28.737 29.762 0.046 0.000 1.366 123 H HN 1.005 nan 8.280 nan 0.000 0.512 124 T N -1.686 112.973 114.554 0.175 0.000 3.113 124 T HA 0.076 4.426 4.350 -0.000 0.000 0.256 124 T C 0.934 175.728 174.700 0.156 0.000 1.131 124 T CA 0.016 62.204 62.100 0.145 0.000 1.074 124 T CB -0.557 68.371 68.868 0.100 0.000 0.944 124 T HN -0.028 nan 8.240 nan 0.000 0.516 125 V N 3.139 123.141 119.914 0.146 0.000 2.302 125 V HA 0.395 4.515 4.120 -0.000 0.000 0.244 125 V C 0.454 176.641 176.094 0.155 0.000 1.160 125 V CA -0.128 62.264 62.300 0.154 0.000 1.127 125 V CB -1.239 30.664 31.823 0.133 0.000 1.253 125 V HN 0.421 nan 8.190 nan 0.000 0.496 126 R N 2.003 122.611 120.500 0.180 0.000 2.795 126 R HA 0.817 5.157 4.340 -0.000 0.000 0.268 126 R C -0.219 176.162 176.300 0.135 0.000 1.041 126 R CA -0.583 55.595 56.100 0.131 0.000 0.927 126 R CB 2.491 32.888 30.300 0.161 0.000 1.235 126 R HN 0.705 nan 8.270 nan 0.000 0.463 127 G N 0.325 109.105 108.800 -0.033 0.000 2.760 127 G HA2 0.060 4.020 3.960 -0.000 0.000 0.540 127 G HA3 0.060 4.020 3.960 -0.000 0.000 0.540 127 G C -1.673 173.054 174.900 -0.288 0.000 1.476 127 G CA -0.955 43.915 45.100 -0.385 0.000 0.949 127 G HN 0.287 nan 8.290 nan 0.000 0.633 128 V N 2.604 122.217 119.914 -0.502 0.000 2.409 128 V HA 0.722 4.842 4.120 -0.000 0.000 0.291 128 V C -0.519 175.328 176.094 -0.412 0.000 1.020 128 V CA -0.631 61.544 62.300 -0.207 0.000 0.848 128 V CB 1.298 33.083 31.823 -0.064 0.000 0.990 128 V HN 0.585 nan 8.190 nan 0.000 0.430 129 F N 5.061 124.993 119.950 -0.029 0.000 2.402 129 F HA 0.572 5.099 4.527 -0.000 0.000 0.355 129 F C 0.285 176.014 175.800 -0.118 0.000 1.123 129 F CA -0.613 57.373 58.000 -0.024 0.000 1.021 129 F CB 1.298 40.361 39.000 0.105 0.000 1.160 129 F HN 0.261 nan 8.300 nan 0.000 0.451 130 I N 4.925 125.507 120.570 0.020 0.000 2.301 130 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 130 I C -0.680 175.348 176.117 -0.149 0.000 1.046 130 I CA -0.626 60.661 61.300 -0.022 0.000 1.282 130 I CB 0.667 38.728 38.000 0.101 0.000 1.409 130 I HN 0.196 nan 8.210 nan 0.000 0.484 131 V N 5.464 125.111 119.914 -0.445 0.000 2.495 131 V HA 0.243 4.363 4.120 -0.000 0.000 0.298 131 V C -0.159 175.482 176.094 -0.755 0.000 1.031 131 V CA -0.797 61.120 62.300 -0.639 0.000 0.871 131 V CB 1.900 33.009 31.823 -1.191 0.000 0.988 131 V HN 0.782 nan 8.190 nan 0.000 0.432 132 D N 4.199 124.026 120.400 -0.955 0.000 2.440 132 D HA 0.405 5.045 4.640 -0.000 0.000 0.269 132 D C 1.056 176.847 176.300 -0.849 0.000 1.249 132 D CA -0.020 52.963 54.000 -1.695 0.000 1.055 132 D CB 1.022 40.766 40.800 -1.760 0.000 1.104 132 D HN 0.505 nan 8.370 nan 0.000 0.561 133 A N -1.047 121.338 122.820 -0.724 0.000 2.235 133 A HA 0.008 4.328 4.320 -0.000 0.000 0.208 133 A C 1.597 179.124 177.584 -0.096 0.000 1.172 133 A CA 0.267 52.208 52.037 -0.160 0.000 0.786 133 A CB -0.516 18.520 19.000 0.060 0.000 0.804 133 A HN 0.484 nan 8.150 nan 0.000 0.479 134 R N -1.079 119.322 120.500 -0.165 0.000 2.427 134 R HA 0.299 4.639 4.340 -0.000 0.000 0.262 134 R C 1.052 177.319 176.300 -0.055 0.000 0.943 134 R CA 0.431 56.486 56.100 -0.075 0.000 1.081 134 R CB 0.102 30.364 30.300 -0.064 0.000 1.166 134 R HN 0.514 nan 8.270 nan 0.000 0.534 135 G N 0.951 109.705 108.800 -0.076 0.000 2.143 135 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 135 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 135 G C 0.080 174.975 174.900 -0.007 0.000 0.991 135 G CA 0.014 45.121 45.100 0.011 0.000 0.689 135 G HN 0.152 nan 8.290 nan 0.000 0.522 136 V N 1.728 121.574 119.914 -0.113 0.000 2.465 136 V HA 0.447 4.566 4.120 -0.000 0.000 0.279 136 V C 1.227 177.251 176.094 -0.117 0.000 1.045 136 V CA -0.778 61.471 62.300 -0.084 0.000 0.938 136 V CB 1.579 33.342 31.823 -0.100 0.000 0.986 136 V HN 0.314 nan 8.190 nan 0.000 0.467 137 I N 6.161 126.730 120.570 -0.002 0.000 2.533 137 I HA 0.175 4.345 4.170 -0.000 0.000 0.284 137 I C 1.173 177.285 176.117 -0.009 0.000 1.109 137 I CA -0.031 61.293 61.300 0.040 0.000 1.412 137 I CB 0.498 38.613 38.000 0.193 0.000 1.396 137 I HN 0.635 nan 8.210 nan 0.000 0.543 138 R N 3.480 123.957 120.500 -0.039 0.000 2.307 138 R HA 0.288 4.628 4.340 -0.000 0.000 0.200 138 R C -0.179 176.139 176.300 0.031 0.000 0.893 138 R CA 0.320 56.409 56.100 -0.018 0.000 1.042 138 R CB 0.517 30.794 30.300 -0.038 0.000 1.059 138 R HN 0.596 nan 8.270 nan 0.000 0.530 139 T N 0.491 115.065 114.554 0.033 0.000 2.893 139 T HA 0.531 4.881 4.350 -0.000 0.000 0.337 139 T C -0.897 173.777 174.700 -0.042 0.000 1.587 139 T CA -0.622 61.490 62.100 0.019 0.000 1.066 139 T CB 2.347 71.238 68.868 0.039 0.000 1.414 139 T HN -0.126 nan 8.240 nan 0.000 0.488 140 M N 2.330 121.867 119.600 -0.104 0.000 2.484 140 M HA 0.641 5.121 4.480 -0.000 0.000 0.289 140 M C -1.723 174.396 176.300 -0.301 0.000 1.206 140 M CA -0.720 54.369 55.300 -0.353 0.000 0.892 140 M CB 2.504 34.870 32.600 -0.390 0.000 1.712 140 M HN 0.332 nan 8.290 nan 0.000 0.462 141 L N 1.890 122.811 121.223 -0.503 0.000 2.408 141 L HA 0.562 4.902 4.340 -0.000 0.000 0.268 141 L C -1.680 174.875 176.870 -0.525 0.000 0.986 141 L CA -0.715 53.967 54.840 -0.263 0.000 0.820 141 L CB 1.862 43.942 42.059 0.036 0.000 1.303 141 L HN 0.633 nan 8.230 nan 0.000 0.411 142 Y N 1.724 122.030 120.300 0.011 0.000 2.842 142 Y HA 0.408 4.958 4.550 0.000 0.000 0.334 142 Y C -0.608 175.308 175.900 0.026 0.000 1.019 142 Y CA -0.686 57.431 58.100 0.028 0.000 1.258 142 Y CB 0.395 38.842 38.460 -0.022 0.000 1.106 142 Y HN 0.309 nan 8.280 nan 0.000 0.545 143 Y N 4.135 124.463 120.300 0.047 0.000 2.309 143 Y HA 0.295 4.845 4.550 0.000 0.000 0.327 143 Y C -1.749 174.198 175.900 0.079 0.000 1.172 143 Y CA -2.638 55.495 58.100 0.055 0.000 1.280 143 Y CB 0.387 38.866 38.460 0.031 0.000 1.234 143 Y HN 0.352 nan 8.280 nan 0.000 0.512 144 P HA 0.049 nan 4.420 nan 0.000 0.275 144 P C 0.418 177.808 177.300 0.150 0.000 1.266 144 P CA -0.344 62.844 63.100 0.145 0.000 0.793 144 P CB 0.766 32.520 31.700 0.089 0.000 1.074 145 M N -0.228 119.443 119.600 0.118 0.000 2.296 145 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 145 M C 1.364 177.719 176.300 0.091 0.000 1.064 145 M CA 1.693 57.062 55.300 0.115 0.000 1.109 145 M CB -0.813 31.850 32.600 0.104 0.000 1.396 145 M HN 0.240 nan 8.290 nan 0.000 0.430 146 E N 1.446 121.686 120.200 0.067 0.000 2.445 146 E HA 0.106 4.456 4.350 -0.000 0.000 0.189 146 E C -0.074 176.567 176.600 0.070 0.000 1.069 146 E CA 0.125 56.554 56.400 0.048 0.000 0.871 146 E CB 0.100 29.812 29.700 0.020 0.000 0.991 146 E HN 0.637 nan 8.360 nan 0.000 0.481 147 L N 1.316 122.605 121.223 0.110 0.000 2.504 147 L HA 0.447 4.786 4.340 -0.000 0.000 0.265 147 L C -0.035 176.922 176.870 0.144 0.000 0.975 147 L CA -0.703 54.224 54.840 0.145 0.000 0.864 147 L CB 1.675 43.860 42.059 0.210 0.000 1.212 147 L HN 0.088 nan 8.230 nan 0.000 0.416 148 G N 3.694 112.534 108.800 0.067 0.000 2.544 148 G HA2 0.280 4.240 3.960 -0.000 0.000 0.242 148 G HA3 0.280 4.240 3.960 -0.000 0.000 0.242 148 G C -0.097 174.690 174.900 -0.190 0.000 1.247 148 G CA -0.406 44.680 45.100 -0.024 0.000 0.840 148 G HN 0.633 nan 8.290 nan 0.000 0.578 149 R N -0.291 119.954 120.500 -0.424 0.000 2.531 149 R HA 0.261 4.601 4.340 -0.000 0.000 0.273 149 R C -0.498 175.519 176.300 -0.471 0.000 1.070 149 R CA -0.795 54.784 56.100 -0.868 0.000 1.112 149 R CB 0.974 30.827 30.300 -0.746 0.000 1.049 149 R HN 0.320 nan 8.270 nan 0.000 0.508 150 L N 3.164 124.165 121.223 -0.369 0.000 2.282 150 L HA 0.105 4.445 4.340 -0.000 0.000 0.287 150 L C 0.590 177.318 176.870 -0.236 0.000 1.075 150 L CA 0.246 54.972 54.840 -0.190 0.000 0.839 150 L CB 1.407 43.439 42.059 -0.045 0.000 1.219 150 L HN 0.529 nan 8.230 nan 0.000 0.434 151 V N 3.628 123.350 119.914 -0.319 0.000 2.667 151 V HA -0.131 3.989 4.120 -0.000 0.000 0.252 151 V C 1.596 177.548 176.094 -0.237 0.000 1.065 151 V CA 1.395 63.447 62.300 -0.413 0.000 1.083 151 V CB -0.572 30.812 31.823 -0.731 0.000 0.692 151 V HN 0.753 nan 8.190 nan 0.000 0.468 152 D N 0.119 120.406 120.400 -0.189 0.000 2.178 152 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 152 D C 2.163 178.381 176.300 -0.137 0.000 0.980 152 D CA 1.362 55.258 54.000 -0.173 0.000 0.842 152 D CB 0.064 40.825 40.800 -0.064 0.000 0.948 152 D HN 0.496 nan 8.370 nan 0.000 0.472 153 E N 1.226 121.384 120.200 -0.070 0.000 2.110 153 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 153 E C 2.162 178.753 176.600 -0.015 0.000 0.988 153 E CA 0.655 57.048 56.400 -0.012 0.000 0.804 153 E CB -0.330 29.386 29.700 0.026 0.000 0.745 153 E HN 0.301 nan 8.360 nan 0.000 0.458 154 I N 0.188 120.741 120.570 -0.028 0.000 2.286 154 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 154 I C 2.343 178.443 176.117 -0.029 0.000 1.115 154 I CA 0.898 62.229 61.300 0.052 0.000 1.392 154 I CB -0.426 37.690 38.000 0.194 0.000 1.065 154 I HN 0.163 nan 8.210 nan 0.000 0.418 155 L N 0.361 121.402 121.223 -0.304 0.000 2.017 155 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 155 L C 2.886 179.508 176.870 -0.414 0.000 1.073 155 L CA 1.301 55.695 54.840 -0.743 0.000 0.745 155 L CB -0.568 40.582 42.059 -1.515 0.000 0.894 155 L HN 0.196 nan 8.230 nan 0.000 0.432 156 R N 0.519 120.921 120.500 -0.163 0.000 2.112 156 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 156 R C 2.293 178.663 176.300 0.117 0.000 1.137 156 R CA 1.973 58.174 56.100 0.169 0.000 0.944 156 R CB -0.415 29.996 30.300 0.186 0.000 0.857 156 R HN 0.300 nan 8.270 nan 0.000 0.435 157 I N 0.534 121.139 120.570 0.059 0.000 2.163 157 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 157 I C 2.402 178.541 176.117 0.037 0.000 1.085 157 I CA 1.505 62.845 61.300 0.066 0.000 1.347 157 I CB -0.311 37.735 38.000 0.076 0.000 1.044 157 I HN 0.145 nan 8.210 nan 0.000 0.408 158 V N -0.548 119.358 119.914 -0.012 0.000 2.307 158 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 158 V C 2.515 178.470 176.094 -0.231 0.000 1.045 158 V CA 1.970 64.183 62.300 -0.144 0.000 1.024 158 V CB -1.066 30.650 31.823 -0.179 0.000 0.651 158 V HN 0.309 nan 8.190 nan 0.000 0.449 159 K N 1.909 122.249 120.400 -0.101 0.000 2.020 159 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 159 K C 2.159 178.741 176.600 -0.031 0.000 1.050 159 K CA 2.238 58.514 56.287 -0.019 0.000 0.929 159 K CB -1.005 31.621 32.500 0.209 0.000 0.714 159 K HN 0.518 nan 8.250 nan 0.000 0.443 160 A N 0.354 123.184 122.820 0.016 0.000 1.877 160 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 160 A C 2.115 179.609 177.584 -0.150 0.000 1.186 160 A CA 1.622 53.583 52.037 -0.127 0.000 0.620 160 A CB -0.746 18.237 19.000 -0.029 0.000 0.822 160 A HN 0.341 nan 8.150 nan 0.000 0.443 161 L N -0.490 120.701 121.223 -0.054 0.000 2.141 161 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 161 L C 2.249 179.142 176.870 0.039 0.000 1.094 161 L CA 1.868 56.728 54.840 0.033 0.000 0.763 161 L CB -0.464 41.706 42.059 0.185 0.000 0.908 161 L HN 0.354 nan 8.230 nan 0.000 0.437 162 K N -1.354 118.971 120.400 -0.126 0.000 2.116 162 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 162 K C 2.039 178.603 176.600 -0.060 0.000 1.052 162 K CA 0.742 56.954 56.287 -0.125 0.000 0.952 162 K CB -0.051 32.241 32.500 -0.347 0.000 0.729 162 K HN 0.221 nan 8.250 nan 0.000 0.446 163 L N 0.110 121.273 121.223 -0.099 0.000 1.994 163 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 163 L C 2.517 179.324 176.870 -0.106 0.000 1.071 163 L CA 1.533 56.310 54.840 -0.104 0.000 0.745 163 L CB -0.940 41.011 42.059 -0.180 0.000 0.892 163 L HN 0.365 nan 8.230 nan 0.000 0.431 164 G N -0.271 108.442 108.800 -0.144 0.000 2.505 164 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 164 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 164 G C 1.120 176.000 174.900 -0.034 0.000 1.145 164 G CA 1.314 46.349 45.100 -0.108 0.000 0.761 164 G HN 0.335 nan 8.290 nan 0.000 0.571 165 D N 0.189 120.596 120.400 0.012 0.000 2.117 165 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 165 D C 2.975 179.297 176.300 0.037 0.000 0.982 165 D CA 1.558 55.587 54.000 0.049 0.000 0.828 165 D CB -0.301 40.572 40.800 0.122 0.000 0.967 165 D HN 0.485 nan 8.370 nan 0.000 0.464 166 S N -0.351 115.364 115.700 0.025 0.000 2.425 166 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 166 S C 1.587 176.199 174.600 0.020 0.000 1.024 166 S CA 0.286 58.502 58.200 0.028 0.000 0.951 166 S CB -0.025 63.189 63.200 0.023 0.000 0.796 166 S HN 0.029 nan 8.310 nan 0.000 0.498 167 L N 1.458 122.684 121.223 0.005 0.000 2.592 167 L HA 0.391 4.731 4.340 -0.000 0.000 0.227 167 L C 0.331 177.205 176.870 0.007 0.000 1.127 167 L CA 0.397 55.242 54.840 0.008 0.000 0.884 167 L CB -0.937 41.119 42.059 -0.005 0.000 1.065 167 L HN 0.290 nan 8.230 nan 0.000 0.457 168 K N 0.754 121.155 120.400 0.003 0.000 3.419 168 K HA -0.211 4.109 4.320 -0.000 0.000 0.272 168 K C -0.252 176.337 176.600 -0.020 0.000 0.973 168 K CA 0.431 56.718 56.287 0.000 0.000 0.749 168 K CB -1.501 31.009 32.500 0.017 0.000 1.403 168 K HN 0.206 nan 8.250 nan 0.000 0.456 169 R N -0.596 119.877 120.500 -0.045 0.000 2.771 169 R HA 0.665 5.005 4.340 -0.000 0.000 0.274 169 R C -0.186 176.056 176.300 -0.096 0.000 0.987 169 R CA -0.421 55.636 56.100 -0.072 0.000 0.908 169 R CB 2.013 32.261 30.300 -0.087 0.000 1.213 169 R HN 0.323 nan 8.270 nan 0.000 0.468 170 A N 1.171 123.929 122.820 -0.104 0.000 2.264 170 A HA 0.682 5.002 4.320 -0.000 0.000 0.304 170 A C -0.547 176.933 177.584 -0.172 0.000 1.100 170 A CA -0.496 51.471 52.037 -0.117 0.000 0.839 170 A CB 0.992 19.929 19.000 -0.104 0.000 1.121 170 A HN 0.308 nan 8.150 nan 0.000 0.496 171 V N 2.749 122.550 119.914 -0.188 0.000 2.540 171 V HA 0.470 4.590 4.120 -0.000 0.000 0.302 171 V C -2.115 173.907 176.094 -0.120 0.000 1.035 171 V CA -1.144 60.996 62.300 -0.266 0.000 0.873 171 V CB 1.576 33.171 31.823 -0.380 0.000 0.992 171 V HN 0.936 nan 8.190 nan 0.000 0.428 172 P HA 0.380 nan 4.420 nan 0.000 0.279 172 P C -0.353 176.996 177.300 0.081 0.000 1.252 172 P CA -0.319 62.787 63.100 0.011 0.000 0.811 172 P CB 0.986 32.713 31.700 0.044 0.000 1.035 173 A N 2.104 124.950 122.820 0.045 0.000 2.591 173 A HA -0.031 4.289 4.320 -0.000 0.000 0.244 173 A C 0.760 178.399 177.584 0.091 0.000 1.031 173 A CA 0.951 53.023 52.037 0.058 0.000 0.767 173 A CB -1.022 17.997 19.000 0.032 0.000 0.942 173 A HN 0.731 nan 8.150 nan 0.000 0.514 174 D N -0.643 119.820 120.400 0.104 0.000 3.070 174 D HA -0.167 4.473 4.640 -0.000 0.000 0.210 174 D C -0.188 176.175 176.300 0.105 0.000 1.103 174 D CA 1.472 55.521 54.000 0.081 0.000 0.980 174 D CB -1.850 38.968 40.800 0.031 0.000 1.100 174 D HN 0.857 nan 8.370 nan 0.000 0.423 175 W N 3.342 124.631 121.300 -0.017 0.000 2.257 175 W HA 0.192 4.852 4.660 0.000 0.000 0.337 175 W C -1.478 175.032 176.519 -0.014 0.000 1.321 175 W CA -0.564 56.770 57.345 -0.019 0.000 1.267 175 W CB 0.579 30.029 29.460 -0.016 0.000 1.187 175 W HN -0.101 nan 8.180 nan 0.000 0.565 176 P HA 0.060 nan 4.420 nan 0.000 0.254 176 P C -0.485 176.454 177.300 -0.602 0.000 1.494 176 P CA 0.463 62.659 63.100 -1.506 0.000 0.961 176 P CB 0.306 31.129 31.700 -1.463 0.000 1.493 177 N N 0.507 119.023 118.700 -0.306 0.000 2.467 177 N HA 0.045 4.785 4.740 -0.000 0.000 0.278 177 N C 0.105 175.566 175.510 -0.081 0.000 1.306 177 N CA -0.189 52.760 53.050 -0.168 0.000 0.905 177 N CB -0.257 38.150 38.487 -0.132 0.000 1.236 177 N HN 0.222 nan 8.380 nan 0.000 0.509 178 N N 1.183 119.856 118.700 -0.046 0.000 2.412 178 N HA -0.065 4.675 4.740 -0.000 0.000 0.258 178 N C 0.727 176.214 175.510 -0.039 0.000 1.236 178 N CA 0.316 53.360 53.050 -0.010 0.000 0.882 178 N CB 1.137 39.644 38.487 0.033 0.000 1.066 178 N HN 0.088 nan 8.380 nan 0.000 0.465 179 E N 2.973 123.153 120.200 -0.033 0.000 2.118 179 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 179 E C 1.457 178.018 176.600 -0.065 0.000 0.992 179 E CA 1.479 57.854 56.400 -0.041 0.000 0.804 179 E CB 0.125 29.808 29.700 -0.028 0.000 0.741 179 E HN 0.667 nan 8.360 nan 0.000 0.458 180 I N -0.384 120.135 120.570 -0.085 0.000 2.296 180 I HA -0.082 4.088 4.170 -0.000 0.000 0.242 180 I C 1.789 177.769 176.117 -0.228 0.000 1.087 180 I CA 0.877 62.086 61.300 -0.153 0.000 1.393 180 I CB 0.057 37.953 38.000 -0.174 0.000 1.093 180 I HN 0.100 nan 8.210 nan 0.000 0.421 181 I N -2.522 117.895 120.570 -0.255 0.000 4.102 181 I HA 0.582 4.752 4.170 -0.000 0.000 0.325 181 I C 1.163 177.212 176.117 -0.112 0.000 1.471 181 I CA -0.055 61.036 61.300 -0.349 0.000 1.133 181 I CB 0.266 37.731 38.000 -0.892 0.000 1.184 181 I HN 0.230 nan 8.210 nan 0.000 0.451 182 G N 3.548 112.308 108.800 -0.066 0.000 2.677 182 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.321 182 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.321 182 G C 0.839 175.715 174.900 -0.040 0.000 1.181 182 G CA 0.915 45.985 45.100 -0.049 0.000 0.965 182 G HN 0.761 nan 8.290 nan 0.000 0.548 183 E N 2.337 122.532 120.200 -0.007 0.000 2.501 183 E HA 0.400 4.750 4.350 -0.000 0.000 0.200 183 E C 1.075 177.923 176.600 0.412 0.000 1.016 183 E CA 0.643 57.059 56.400 0.027 0.000 0.921 183 E CB 0.000 29.615 29.700 -0.143 0.000 1.034 183 E HN 0.940 nan 8.360 nan 0.000 0.468 184 G N 1.260 110.252 108.800 0.320 0.000 2.606 184 G HA2 0.424 4.384 3.960 -0.000 0.000 0.252 184 G HA3 0.424 4.384 3.960 -0.000 0.000 0.252 184 G C -0.489 174.614 174.900 0.339 0.000 1.206 184 G CA -0.432 44.912 45.100 0.406 0.000 0.861 184 G HN 0.171 nan 8.290 nan 0.000 0.561 185 L N -0.075 121.323 121.223 0.291 0.000 2.354 185 L HA 0.471 4.811 4.340 -0.000 0.000 0.269 185 L C -0.312 176.641 176.870 0.138 0.000 1.005 185 L CA -0.853 54.037 54.840 0.083 0.000 0.819 185 L CB 2.301 44.343 42.059 -0.028 0.000 1.311 185 L HN 0.337 nan 8.230 nan 0.000 0.423 186 I N 1.800 122.385 120.570 0.024 0.000 2.396 186 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 186 I C -0.087 176.003 176.117 -0.045 0.000 0.999 186 I CA -0.589 60.728 61.300 0.028 0.000 1.310 186 I CB 1.770 39.706 38.000 -0.108 0.000 1.404 186 I HN 0.173 nan 8.210 nan 0.000 0.496 187 V N 7.926 127.785 119.914 -0.092 0.000 2.530 187 V HA 0.165 4.285 4.120 -0.000 0.000 0.282 187 V C -2.011 174.022 176.094 -0.102 0.000 1.048 187 V CA -1.546 60.639 62.300 -0.193 0.000 0.997 187 V CB 0.476 31.981 31.823 -0.530 0.000 0.987 187 V HN 0.598 nan 8.190 nan 0.000 0.477 188 P HA 0.126 nan 4.420 nan 0.000 0.264 188 P C -2.327 174.984 177.300 0.018 0.000 1.193 188 P CA -0.775 62.311 63.100 -0.024 0.000 0.763 188 P CB -0.325 31.370 31.700 -0.008 0.000 0.810 189 P HA 0.189 nan 4.420 nan 0.000 0.270 189 P C -2.568 174.842 177.300 0.183 0.000 1.223 189 P CA -1.240 61.934 63.100 0.125 0.000 0.785 189 P CB -0.694 31.087 31.700 0.136 0.000 0.923 190 P HA 0.182 nan 4.420 nan 0.000 0.277 190 P C 0.485 177.957 177.300 0.287 0.000 1.240 190 P CA -0.043 63.218 63.100 0.268 0.000 0.798 190 P CB 0.212 32.100 31.700 0.314 0.000 0.979 191 T N -3.821 110.833 114.554 0.167 0.000 3.145 191 T HA 0.265 4.615 4.350 -0.000 0.000 0.281 191 T C 0.352 175.088 174.700 0.060 0.000 1.003 191 T CA -0.091 62.086 62.100 0.128 0.000 0.901 191 T CB -0.685 68.237 68.868 0.089 0.000 1.112 191 T HN 0.562 nan 8.240 nan 0.000 0.535 192 T N -1.988 112.584 114.554 0.029 0.000 2.865 192 T HA 0.593 4.943 4.350 -0.000 0.000 0.294 192 T C 0.555 175.199 174.700 -0.093 0.000 1.119 192 T CA -0.554 61.531 62.100 -0.025 0.000 1.007 192 T CB 2.386 71.250 68.868 -0.007 0.000 1.225 192 T HN -0.133 nan 8.240 nan 0.000 0.515 193 E N 0.253 120.385 120.200 -0.113 0.000 2.047 193 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 193 E C 1.415 177.944 176.600 -0.118 0.000 0.987 193 E CA 1.706 58.007 56.400 -0.164 0.000 0.799 193 E CB -0.121 29.503 29.700 -0.127 0.000 0.752 193 E HN 0.686 nan 8.360 nan 0.000 0.449 194 D N -0.080 120.283 120.400 -0.062 0.000 2.144 194 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 194 D C 1.832 178.129 176.300 -0.006 0.000 0.978 194 D CA 0.643 54.625 54.000 -0.031 0.000 0.833 194 D CB -0.242 40.548 40.800 -0.015 0.000 0.961 194 D HN 0.237 nan 8.370 nan 0.000 0.470 195 Q N 0.277 120.080 119.800 0.006 0.000 2.061 195 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 195 Q C 2.136 178.178 176.000 0.069 0.000 0.984 195 Q CA 1.533 57.363 55.803 0.046 0.000 0.846 195 Q CB -0.075 28.698 28.738 0.060 0.000 0.902 195 Q HN 0.224 nan 8.270 nan 0.000 0.421 196 A N 0.903 123.739 122.820 0.025 0.000 1.898 196 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 196 A C 2.027 179.644 177.584 0.055 0.000 1.181 196 A CA 1.250 53.322 52.037 0.058 0.000 0.620 196 A CB -0.402 18.449 19.000 -0.249 0.000 0.819 196 A HN 0.261 nan 8.150 nan 0.000 0.442 197 R N -0.526 119.962 120.500 -0.020 0.000 2.070 197 R HA -0.090 4.250 4.340 -0.000 0.000 0.233 197 R C 2.562 178.884 176.300 0.037 0.000 1.137 197 R CA 1.235 57.337 56.100 0.003 0.000 0.945 197 R CB -0.592 29.693 30.300 -0.026 0.000 0.845 197 R HN 0.500 nan 8.270 nan 0.000 0.430 198 A N 1.423 124.264 122.820 0.035 0.000 1.903 198 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 198 A C 2.164 179.788 177.584 0.066 0.000 1.191 198 A CA 1.990 54.053 52.037 0.043 0.000 0.638 198 A CB -0.559 18.465 19.000 0.041 0.000 0.823 198 A HN 0.198 nan 8.150 nan 0.000 0.451 199 R N -1.196 119.370 120.500 0.111 0.000 2.103 199 R HA -0.092 4.248 4.340 -0.000 0.000 0.242 199 R C 1.885 178.267 176.300 0.137 0.000 1.142 199 R CA 2.034 58.232 56.100 0.164 0.000 0.960 199 R CB -0.294 30.147 30.300 0.235 0.000 0.858 199 R HN 0.445 nan 8.270 nan 0.000 0.439 200 M N -0.145 119.531 119.600 0.126 0.000 2.618 200 M HA 0.036 4.516 4.480 -0.000 0.000 0.240 200 M C 1.020 177.352 176.300 0.052 0.000 1.123 200 M CA 1.004 56.366 55.300 0.104 0.000 1.060 200 M CB 0.111 32.788 32.600 0.128 0.000 1.535 200 M HN 0.224 nan 8.290 nan 0.000 0.507 201 E N -0.241 119.982 120.200 0.038 0.000 2.307 201 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 201 E C 1.940 178.535 176.600 -0.008 0.000 0.975 201 E CA 0.666 57.074 56.400 0.013 0.000 0.878 201 E CB 0.419 30.126 29.700 0.011 0.000 0.845 201 E HN 0.453 nan 8.360 nan 0.000 0.488 202 S N -0.500 115.191 115.700 -0.015 0.000 2.419 202 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 202 S C 1.916 176.464 174.600 -0.087 0.000 1.016 202 S CA 0.938 59.104 58.200 -0.056 0.000 0.974 202 S CB -0.347 62.804 63.200 -0.081 0.000 0.786 202 S HN 0.393 nan 8.310 nan 0.000 0.492 203 G N 1.473 110.229 108.800 -0.073 0.000 2.184 203 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.264 203 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.264 203 G C 0.740 175.553 174.900 -0.144 0.000 0.975 203 G CA 0.729 45.779 45.100 -0.083 0.000 0.642 203 G HN 0.886 nan 8.290 nan 0.000 0.536 204 Q N -1.005 118.649 119.800 -0.243 0.000 2.403 204 Q HA 0.496 4.836 4.340 -0.000 0.000 0.203 204 Q C 0.483 176.107 176.000 -0.627 0.000 0.932 204 Q CA 0.057 55.611 55.803 -0.415 0.000 0.945 204 Q CB 0.030 28.464 28.738 -0.507 0.000 1.045 204 Q HN 0.605 nan 8.270 nan 0.000 0.511 205 Y N 0.149 120.373 120.300 -0.127 0.000 2.570 205 Y HA 0.507 5.057 4.550 -0.000 0.000 0.345 205 Y C 0.016 175.705 175.900 -0.351 0.000 1.014 205 Y CA -1.736 56.231 58.100 -0.221 0.000 1.063 205 Y CB 1.277 39.640 38.460 -0.162 0.000 1.272 205 Y HN -0.152 nan 8.280 nan 0.000 0.477 206 R N 0.872 121.087 120.500 -0.476 0.000 2.594 206 R HA 0.484 4.824 4.340 -0.000 0.000 0.272 206 R C -0.657 175.158 176.300 -0.808 0.000 1.074 206 R CA -0.213 55.381 56.100 -0.843 0.000 1.105 206 R CB 1.055 30.531 30.300 -1.373 0.000 1.008 206 R HN 0.534 nan 8.270 nan 0.000 0.472 207 S N 1.099 116.529 115.700 -0.450 0.000 2.533 207 S HA 0.360 4.830 4.470 -0.000 0.000 0.271 207 S C -0.501 174.076 174.600 -0.038 0.000 1.143 207 S CA -0.593 57.538 58.200 -0.115 0.000 0.891 207 S CB 1.341 64.505 63.200 -0.061 0.000 1.105 207 S HN 0.466 nan 8.310 nan 0.000 0.468 208 L N 2.677 123.837 121.223 -0.104 0.000 2.781 208 L HA 0.608 4.948 4.340 -0.000 0.000 0.245 208 L C -0.045 176.634 176.870 -0.318 0.000 1.118 208 L CA 0.610 55.290 54.840 -0.266 0.000 0.918 208 L CB 0.525 42.254 42.059 -0.551 0.000 1.246 208 L HN 0.687 nan 8.230 nan 0.000 0.526 209 D N -2.745 117.443 120.400 -0.355 0.000 2.807 209 D HA 0.001 4.641 4.640 -0.000 0.000 0.279 209 D C 0.342 176.449 176.300 -0.322 0.000 1.247 209 D CA -0.366 53.393 54.000 -0.402 0.000 0.749 209 D CB 0.170 40.496 40.800 -0.790 0.000 1.264 209 D HN -0.014 nan 8.370 nan 0.000 0.421 210 W N 1.434 122.718 121.300 -0.025 0.000 2.341 210 W HA -0.107 4.553 4.660 -0.000 0.000 0.283 210 W C 1.156 177.759 176.519 0.140 0.000 1.215 210 W CA 1.039 58.434 57.345 0.083 0.000 1.211 210 W CB -1.002 28.544 29.460 0.142 0.000 1.131 210 W HN 0.572 nan 8.180 nan 0.000 0.552 211 W N -1.846 119.104 121.300 -0.583 0.000 3.177 211 W HA 0.357 5.018 4.660 0.001 0.000 0.309 211 W C -0.179 176.235 176.519 -0.175 0.000 1.224 211 W CA -0.845 56.180 57.345 -0.534 0.000 1.718 211 W CB -1.405 27.383 29.460 -1.120 0.000 1.078 211 W HN -0.153 nan 8.180 nan 0.000 0.618 212 F N 2.598 122.160 119.950 -0.646 0.000 2.564 212 F HA 0.489 5.015 4.527 -0.000 0.000 0.361 212 F C -0.824 174.893 175.800 -0.138 0.000 1.161 212 F CA -0.371 57.347 58.000 -0.470 0.000 1.198 212 F CB 0.233 38.673 39.000 -0.934 0.000 1.424 212 F HN -0.324 nan 8.300 nan 0.000 0.517 213 C N 2.866 122.392 119.300 0.378 0.000 2.529 213 C HA 0.738 5.198 4.460 -0.000 0.000 0.329 213 C C -0.923 174.306 174.990 0.397 0.000 1.194 213 C CA -0.579 58.617 59.018 0.297 0.000 1.779 213 C CB 0.989 28.749 27.740 0.033 0.000 2.322 213 C HN 0.967 nan 8.230 nan 0.000 0.500 214 W N 2.068 123.385 121.300 0.029 0.000 3.059 214 W HA 0.670 5.330 4.660 -0.000 0.000 0.329 214 W C -1.552 175.031 176.519 0.106 0.000 1.246 214 W CA -0.572 56.787 57.345 0.023 0.000 1.190 214 W CB 0.488 30.022 29.460 0.124 0.000 1.423 214 W HN 0.679 nan 8.180 nan 0.000 0.571 215 D N -0.203 120.272 120.400 0.126 0.000 2.904 215 D HA 0.619 5.259 4.640 -0.000 0.000 0.290 215 D C -0.673 175.778 176.300 0.251 0.000 1.180 215 D CA -0.250 53.788 54.000 0.063 0.000 1.065 215 D CB 1.093 41.991 40.800 0.164 0.000 1.386 215 D HN 0.539 nan 8.370 nan 0.000 0.599 216 T N -2.707 111.956 114.554 0.181 0.000 3.418 216 T HA 0.457 4.807 4.350 -0.000 0.000 0.315 216 T C -2.226 172.563 174.700 0.149 0.000 1.447 216 T CA -0.887 61.338 62.100 0.208 0.000 1.641 216 T CB 0.936 69.925 68.868 0.202 0.000 0.904 216 T HN 0.262 nan 8.240 nan 0.000 0.640 217 P HA 0.379 nan 4.420 nan 0.000 0.257 217 P C 0.513 177.872 177.300 0.098 0.000 1.241 217 P CA -0.162 62.999 63.100 0.101 0.000 0.816 217 P CB 0.066 31.819 31.700 0.089 0.000 1.150 218 A N 1.412 124.314 122.820 0.135 0.000 2.491 218 A HA 0.374 4.694 4.320 -0.000 0.000 0.261 218 A C 0.888 178.542 177.584 0.115 0.000 1.101 218 A CA -0.097 52.026 52.037 0.145 0.000 0.772 218 A CB -0.419 18.740 19.000 0.265 0.000 1.043 218 A HN 0.326 nan 8.150 nan 0.000 0.501 219 S N 2.622 118.370 115.700 0.079 0.000 2.554 219 S HA -0.068 4.402 4.470 -0.000 0.000 0.290 219 S C 1.255 175.884 174.600 0.049 0.000 1.309 219 S CA 0.510 58.741 58.200 0.052 0.000 1.047 219 S CB 0.333 63.554 63.200 0.035 0.000 0.828 219 S HN 0.879 nan 8.310 nan 0.000 0.509 220 R N 1.338 121.853 120.500 0.026 0.000 2.200 220 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 220 R C 0.655 176.944 176.300 -0.019 0.000 1.127 220 R CA 1.839 57.940 56.100 0.003 0.000 0.989 220 R CB -0.491 29.805 30.300 -0.006 0.000 0.869 220 R HN 0.794 nan 8.270 nan 0.000 0.459 221 D N 0.819 121.212 120.400 -0.013 0.000 2.123 221 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 221 D C 1.304 177.583 176.300 -0.036 0.000 0.976 221 D CA 0.953 54.935 54.000 -0.031 0.000 0.831 221 D CB -0.366 40.420 40.800 -0.023 0.000 0.974 221 D HN 0.238 nan 8.370 nan 0.000 0.469 222 D N 0.660 121.065 120.400 0.008 0.000 2.133 222 D HA -0.129 4.511 4.640 -0.000 0.000 0.192 222 D C 2.304 178.633 176.300 0.047 0.000 1.001 222 D CA 0.734 54.766 54.000 0.054 0.000 0.844 222 D CB -0.290 40.585 40.800 0.125 0.000 0.944 222 D HN 0.085 nan 8.370 nan 0.000 0.447 223 V N 1.043 120.967 119.914 0.017 0.000 2.358 223 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 223 V C 2.222 178.173 176.094 -0.237 0.000 1.047 223 V CA 1.585 63.806 62.300 -0.131 0.000 1.035 223 V CB -0.453 31.311 31.823 -0.098 0.000 0.658 223 V HN 0.203 nan 8.190 nan 0.000 0.452 224 E N -0.020 120.078 120.200 -0.170 0.000 2.158 224 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 224 E C 2.198 178.644 176.600 -0.257 0.000 0.982 224 E CA 0.976 57.260 56.400 -0.194 0.000 0.823 224 E CB -0.034 29.586 29.700 -0.133 0.000 0.766 224 E HN 0.758 nan 8.360 nan 0.000 0.468 225 E N 1.316 121.356 120.200 -0.267 0.000 2.077 225 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 225 E C 2.004 178.120 176.600 -0.805 0.000 0.989 225 E CA 1.173 57.321 56.400 -0.421 0.000 0.800 225 E CB -0.072 29.472 29.700 -0.260 0.000 0.746 225 E HN 0.187 nan 8.360 nan 0.000 0.452 226 A N 1.042 123.551 122.820 -0.518 0.000 2.015 226 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 226 A C 2.210 179.549 177.584 -0.409 0.000 1.163 226 A CA 1.247 53.021 52.037 -0.438 0.000 0.646 226 A CB -0.435 18.526 19.000 -0.066 0.000 0.806 226 A HN 0.231 nan 8.150 nan 0.000 0.448 227 R N -0.174 120.090 120.500 -0.393 0.000 2.119 227 R HA -0.103 4.237 4.340 -0.000 0.000 0.222 227 R C 2.240 178.404 176.300 -0.226 0.000 1.088 227 R CA 1.096 57.029 56.100 -0.279 0.000 0.984 227 R CB -0.087 30.057 30.300 -0.261 0.000 0.884 227 R HN 0.575 nan 8.270 nan 0.000 0.447 228 R N -0.685 119.639 120.500 -0.292 0.000 2.081 228 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 228 R C 1.939 178.196 176.300 -0.073 0.000 1.131 228 R CA 1.843 57.832 56.100 -0.184 0.000 0.960 228 R CB -1.258 28.942 30.300 -0.167 0.000 0.856 228 R HN 0.327 nan 8.270 nan 0.000 0.436 229 Y N 1.379 121.625 120.300 -0.090 0.000 2.069 229 Y HA -0.273 4.277 4.550 -0.000 0.000 0.278 229 Y C 2.312 178.166 175.900 -0.077 0.000 1.175 229 Y CA 0.996 59.039 58.100 -0.094 0.000 1.134 229 Y CB -0.354 38.045 38.460 -0.101 0.000 0.965 229 Y HN -0.038 nan 8.280 nan 0.000 0.498 230 L N -0.417 120.854 121.223 0.079 0.000 2.027 230 L HA -0.223 4.117 4.340 -0.000 0.000 0.206 230 L C 2.694 179.561 176.870 -0.005 0.000 1.074 230 L CA 1.184 56.037 54.840 0.021 0.000 0.745 230 L CB -0.596 41.453 42.059 -0.016 0.000 0.898 230 L HN 0.170 nan 8.230 nan 0.000 0.433 231 R N 0.372 120.855 120.500 -0.028 0.000 2.094 231 R HA -0.253 4.087 4.340 -0.000 0.000 0.239 231 R C 2.508 178.800 176.300 -0.013 0.000 1.137 231 R CA 2.068 58.150 56.100 -0.030 0.000 0.943 231 R CB -0.246 30.026 30.300 -0.048 0.000 0.850 231 R HN 0.214 nan 8.270 nan 0.000 0.433 232 R N -0.062 120.437 120.500 -0.001 0.000 2.096 232 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 232 R C 2.148 178.449 176.300 0.001 0.000 1.139 232 R CA 1.881 57.985 56.100 0.007 0.000 0.952 232 R CB -0.435 29.878 30.300 0.022 0.000 0.854 232 R HN 0.339 nan 8.270 nan 0.000 0.436 233 A N 0.328 123.149 122.820 0.002 0.000 1.948 233 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 233 A C 2.270 179.851 177.584 -0.005 0.000 1.177 233 A CA 1.981 54.014 52.037 -0.008 0.000 0.636 233 A CB -0.731 18.265 19.000 -0.006 0.000 0.815 233 A HN 0.589 nan 8.150 nan 0.000 0.449 234 A N -0.948 121.869 122.820 -0.005 0.000 2.072 234 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 234 A C 0.622 178.204 177.584 -0.004 0.000 1.156 234 A CA 0.258 52.292 52.037 -0.005 0.000 0.701 234 A CB -0.014 18.980 19.000 -0.010 0.000 0.816 234 A HN 0.400 nan 8.150 nan 0.000 0.458 235 E N 0.878 121.076 120.200 -0.004 0.000 2.283 235 E HA 0.227 4.577 4.350 -0.000 0.000 0.278 235 E C -0.462 176.140 176.600 0.004 0.000 1.027 235 E CA -0.470 55.929 56.400 -0.002 0.000 0.843 235 E CB 0.917 30.615 29.700 -0.003 0.000 1.062 235 E HN 0.332 nan 8.360 nan 0.000 0.401 236 K N 3.607 124.010 120.400 0.006 0.000 2.484 236 K HA 0.066 4.386 4.320 -0.000 0.000 0.280 236 K C -2.040 174.568 176.600 0.014 0.000 1.013 236 K CA -0.983 55.311 56.287 0.012 0.000 1.029 236 K CB 0.114 32.621 32.500 0.011 0.000 0.902 236 K HN 0.177 nan 8.250 nan 0.000 0.481 237 P HA 0.138 nan 4.420 nan 0.000 0.280 237 P C -1.404 175.911 177.300 0.024 0.000 1.244 237 P CA -0.508 62.606 63.100 0.024 0.000 0.784 237 P CB 1.481 33.201 31.700 0.033 0.000 0.913 238 A N 3.189 126.020 122.820 0.018 0.000 2.409 238 A HA 0.342 4.662 4.320 -0.000 0.000 0.262 238 A C 0.047 177.642 177.584 0.018 0.000 1.113 238 A CA -0.340 51.706 52.037 0.016 0.000 0.790 238 A CB -0.373 18.633 19.000 0.010 0.000 1.046 238 A HN 0.601 nan 8.150 nan 0.000 0.496 239 K N 1.010 121.421 120.400 0.018 0.000 6.228 239 K HA -0.119 4.201 4.320 -0.000 0.000 0.581 239 K C -0.532 176.087 176.600 0.032 0.000 1.437 239 K CA 0.118 56.413 56.287 0.014 0.000 1.549 239 K CB -1.282 31.219 32.500 0.002 0.000 1.807 239 K HN 0.708 nan 8.250 nan 0.000 0.358 240 L N 3.227 124.482 121.223 0.054 0.000 2.479 240 L HA -0.004 4.336 4.340 -0.000 0.000 0.270 240 L C 2.062 178.980 176.870 0.080 0.000 1.236 240 L CA -0.208 54.696 54.840 0.106 0.000 0.823 240 L CB 0.167 42.360 42.059 0.223 0.000 1.098 240 L HN 0.523 nan 8.230 nan 0.000 0.500 241 L N 0.419 121.718 121.223 0.127 0.000 2.307 241 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 241 L C 2.119 179.063 176.870 0.122 0.000 1.099 241 L CA 0.638 55.537 54.840 0.099 0.000 0.816 241 L CB -0.284 41.833 42.059 0.098 0.000 0.952 241 L HN 0.728 nan 8.230 nan 0.000 0.455 242 Y N 0.268 120.594 120.300 0.043 0.000 2.373 242 Y HA -0.099 4.451 4.550 -0.000 0.000 0.293 242 Y C 2.020 177.939 175.900 0.033 0.000 1.129 242 Y CA 0.809 58.937 58.100 0.047 0.000 1.226 242 Y CB -0.351 38.146 38.460 0.062 0.000 1.000 242 Y HN 0.130 nan 8.280 nan 0.000 0.549 243 E N 1.169 120.899 120.200 -0.782 0.000 2.001 243 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 243 E C 1.996 178.415 176.600 -0.302 0.000 0.994 243 E CA 1.510 57.488 56.400 -0.704 0.000 0.815 243 E CB -0.233 29.201 29.700 -0.442 0.000 0.770 243 E HN 0.588 nan 8.360 nan 0.000 0.453 244 E N 1.095 121.189 120.200 -0.176 0.000 2.095 244 E HA -0.266 4.084 4.350 -0.000 0.000 0.212 244 E C 1.034 177.585 176.600 -0.082 0.000 1.044 244 E CA 0.968 57.311 56.400 -0.095 0.000 0.857 244 E CB -0.354 29.314 29.700 -0.052 0.000 0.764 244 E HN 0.237 nan 8.360 nan 0.000 0.462 245 A N 0.000 122.779 122.820 -0.068 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 245 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486