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 3jyw_1_H DATA FIRST_RESID 6 DATA SEQUENCE TEQQIEVPEG VTVSIKSRIV KVVGPRGTLT KNLKHIDVTF TKVNNQLIKV DATA SEQUENCE AVHNGGRKHV AALRTVKSLV DNMITGVTKG YKYKMRYVYA HFPINVNIVE DATA SEQUENCE KDGAKFIEVR NFLGDKKIRN VPVRDGVTIE FSTNVKDEIV LSGNSVEDVS DATA SEQUENCE QNAADLQQIC RVRNKDIRKF LDGIYVSHK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.675 174.700 -0.041 0.000 1.109 6 T CA 0.000 62.091 62.100 -0.016 0.000 1.349 6 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 7 E N 0.664 120.841 120.200 -0.038 0.000 2.340 7 E HA 0.750 5.100 4.350 0.000 0.000 0.273 7 E C -1.233 175.346 176.600 -0.035 0.000 0.891 7 E CA -0.887 55.486 56.400 -0.044 0.000 0.757 7 E CB 2.355 32.035 29.700 -0.033 0.000 1.231 7 E HN 0.590 nan 8.360 nan 0.000 0.439 8 Q N 0.791 120.566 119.800 -0.042 0.000 2.496 8 Q HA 0.394 4.734 4.340 0.000 0.000 0.286 8 Q C -1.020 174.979 176.000 -0.001 0.000 1.103 8 Q CA -1.090 54.695 55.803 -0.031 0.000 0.813 8 Q CB 2.731 31.435 28.738 -0.057 0.000 1.444 8 Q HN 0.508 nan 8.270 nan 0.000 0.443 9 Q N 0.805 120.613 119.800 0.013 0.000 2.375 9 Q HA 0.620 4.960 4.340 0.000 0.000 0.271 9 Q C -1.353 174.676 176.000 0.049 0.000 1.074 9 Q CA -0.652 55.175 55.803 0.041 0.000 0.808 9 Q CB 2.243 31.000 28.738 0.031 0.000 1.327 9 Q HN 0.411 nan 8.270 nan 0.000 0.441 10 I N 1.266 121.885 120.570 0.082 0.000 2.534 10 I HA 0.194 4.364 4.170 0.000 0.000 0.288 10 I C -0.121 176.038 176.117 0.071 0.000 1.077 10 I CA -0.732 60.618 61.300 0.083 0.000 1.051 10 I CB 1.968 40.046 38.000 0.130 0.000 1.234 10 I HN 0.615 nan 8.210 nan 0.000 0.425 11 E N 5.328 125.557 120.200 0.048 0.000 2.790 11 E HA 0.753 5.103 4.350 0.000 0.000 0.256 11 E C -1.018 175.602 176.600 0.032 0.000 1.246 11 E CA -0.794 55.627 56.400 0.035 0.000 1.041 11 E CB 1.411 31.126 29.700 0.024 0.000 1.272 11 E HN 0.287 nan 8.360 nan 0.000 0.603 12 V N 0.923 120.850 119.914 0.021 0.000 2.777 12 V HA 0.460 4.581 4.120 0.000 0.000 0.306 12 V C -2.611 173.490 176.094 0.011 0.000 1.112 12 V CA -1.891 60.419 62.300 0.016 0.000 0.917 12 V CB 2.097 33.927 31.823 0.010 0.000 1.018 12 V HN 0.852 nan 8.190 nan 0.000 0.426 13 P HA 0.345 nan 4.420 nan 0.000 0.293 13 P C 0.480 177.783 177.300 0.004 0.000 1.304 13 P CA -0.031 63.072 63.100 0.006 0.000 0.767 13 P CB 1.156 32.858 31.700 0.004 0.000 1.247 14 E N 0.672 120.873 120.200 0.002 0.000 2.035 14 E HA -0.156 4.194 4.350 0.000 0.000 0.204 14 E C 1.690 178.291 176.600 0.001 0.000 1.025 14 E CA 2.323 58.724 56.400 0.001 0.000 0.835 14 E CB -1.330 28.370 29.700 0.000 0.000 0.764 14 E HN 0.641 nan 8.360 nan 0.000 0.457 15 G N -0.163 108.637 108.800 0.001 0.000 3.591 15 G HA2 0.373 4.333 3.960 0.000 0.000 0.282 15 G HA3 0.373 4.333 3.960 0.000 0.000 0.282 15 G C -0.739 174.162 174.900 0.003 0.000 1.238 15 G CA -0.110 44.991 45.100 0.002 0.000 0.993 15 G HN 0.105 nan 8.290 nan 0.000 0.542 16 V N -0.162 119.754 119.914 0.004 0.000 2.789 16 V HA 0.597 4.718 4.120 0.000 0.000 0.311 16 V C -0.481 175.615 176.094 0.002 0.000 1.073 16 V CA -0.591 61.713 62.300 0.006 0.000 0.921 16 V CB 2.384 34.213 31.823 0.009 0.000 1.009 16 V HN 0.095 nan 8.190 nan 0.000 0.426 17 T N 3.331 117.885 114.554 0.000 0.000 2.847 17 T HA 0.518 4.868 4.350 0.000 0.000 0.291 17 T C -0.424 174.270 174.700 -0.010 0.000 0.998 17 T CA -0.436 61.660 62.100 -0.006 0.000 0.967 17 T CB 1.412 70.276 68.868 -0.007 0.000 0.954 17 T HN 0.701 nan 8.240 nan 0.000 0.441 18 V N 1.399 121.302 119.914 -0.018 0.000 2.567 18 V HA 0.948 5.068 4.120 0.000 0.000 0.289 18 V C -0.038 176.023 176.094 -0.055 0.000 1.049 18 V CA -0.838 61.441 62.300 -0.035 0.000 0.969 18 V CB 1.379 33.178 31.823 -0.039 0.000 0.995 18 V HN 0.967 nan 8.190 nan 0.000 0.471 19 S N 4.456 120.112 115.700 -0.073 0.000 2.536 19 S HA 0.522 4.992 4.470 0.000 0.000 0.246 19 S C -0.974 173.561 174.600 -0.108 0.000 1.077 19 S CA -0.470 57.682 58.200 -0.081 0.000 1.091 19 S CB 0.675 63.846 63.200 -0.050 0.000 1.148 19 S HN 1.103 nan 8.310 nan 0.000 0.447 20 I N 3.001 123.470 120.570 -0.168 0.000 2.428 20 I HA 0.623 4.793 4.170 0.000 0.000 0.296 20 I C -0.800 175.241 176.117 -0.128 0.000 0.985 20 I CA -0.620 60.562 61.300 -0.196 0.000 1.260 20 I CB 1.025 38.787 38.000 -0.396 0.000 1.389 20 I HN 0.831 nan 8.210 nan 0.000 0.484 21 K N 5.297 125.646 120.400 -0.085 0.000 2.834 21 K HA 0.431 4.751 4.320 0.000 0.000 0.259 21 K C -0.299 176.283 176.600 -0.029 0.000 1.158 21 K CA -0.549 55.709 56.287 -0.049 0.000 1.068 21 K CB 0.886 33.364 32.500 -0.038 0.000 1.324 21 K HN 0.696 nan 8.250 nan 0.000 0.552 22 S N 1.497 117.185 115.700 -0.020 0.000 3.883 22 S HA -0.288 4.182 4.470 0.000 0.000 0.629 22 S C 1.147 175.752 174.600 0.007 0.000 2.196 22 S CA 1.246 59.447 58.200 0.000 0.000 3.723 22 S CB -0.749 62.454 63.200 0.005 0.000 0.251 22 S HN 0.974 nan 8.310 nan 0.000 0.932 23 R N 1.369 121.882 120.500 0.022 0.000 2.246 23 R HA 0.240 4.580 4.340 0.000 0.000 0.199 23 R C 0.840 177.156 176.300 0.025 0.000 0.984 23 R CA 0.776 56.900 56.100 0.041 0.000 1.015 23 R CB -0.335 29.995 30.300 0.051 0.000 0.930 23 R HN 0.496 nan 8.270 nan 0.000 0.475 24 I N 2.825 123.398 120.570 0.005 0.000 2.517 24 I HA 0.090 4.260 4.170 0.000 0.000 0.285 24 I C 0.296 176.399 176.117 -0.023 0.000 1.106 24 I CA -0.479 60.820 61.300 -0.002 0.000 1.402 24 I CB 0.796 38.793 38.000 -0.005 0.000 1.399 24 I HN -0.089 nan 8.210 nan 0.000 0.535 25 V N 7.883 127.787 119.914 -0.017 0.000 2.769 25 V HA 0.593 4.713 4.120 0.000 0.000 0.312 25 V C -0.280 175.800 176.094 -0.023 0.000 1.058 25 V CA -0.564 61.711 62.300 -0.040 0.000 0.952 25 V CB 2.068 33.876 31.823 -0.025 0.000 1.019 25 V HN 0.692 nan 8.190 nan 0.000 0.445 26 K N 3.753 124.133 120.400 -0.033 0.000 2.468 26 K HA 0.652 4.972 4.320 0.000 0.000 0.252 26 K C -1.716 174.875 176.600 -0.015 0.000 0.932 26 K CA -0.425 55.852 56.287 -0.016 0.000 0.794 26 K CB 2.138 34.629 32.500 -0.016 0.000 1.241 26 K HN 0.504 nan 8.250 nan 0.000 0.428 27 V N 2.334 122.251 119.914 0.004 0.000 2.656 27 V HA 0.498 4.619 4.120 0.000 0.000 0.307 27 V C -0.396 175.706 176.094 0.014 0.000 1.051 27 V CA -1.025 61.282 62.300 0.011 0.000 0.893 27 V CB 2.172 34.012 31.823 0.029 0.000 0.999 27 V HN 0.404 nan 8.190 nan 0.000 0.426 28 V N 3.227 123.147 119.914 0.011 0.000 2.459 28 V HA 0.986 5.106 4.120 0.000 0.000 0.295 28 V C 0.549 176.651 176.094 0.014 0.000 1.029 28 V CA 0.191 62.497 62.300 0.011 0.000 0.874 28 V CB 1.464 33.290 31.823 0.004 0.000 0.985 28 V HN 1.105 nan 8.190 nan 0.000 0.438 29 G N 4.207 113.017 108.800 0.017 0.000 2.663 29 G HA2 0.588 4.548 3.960 0.000 0.000 0.299 29 G HA3 0.588 4.548 3.960 0.000 0.000 0.299 29 G C -2.622 172.287 174.900 0.015 0.000 1.372 29 G CA -0.563 44.547 45.100 0.017 0.000 0.781 29 G HN 0.404 nan 8.290 nan 0.000 0.491 30 P HA 0.080 nan 4.420 nan 0.000 0.241 30 P C 1.113 178.422 177.300 0.015 0.000 1.191 30 P CA 0.362 63.469 63.100 0.012 0.000 0.771 30 P CB 0.577 32.282 31.700 0.008 0.000 0.929 31 R N -0.396 120.117 120.500 0.021 0.000 2.087 31 R HA 0.351 4.691 4.340 0.000 0.000 0.216 31 R C 1.343 177.659 176.300 0.027 0.000 1.114 31 R CA 1.092 57.207 56.100 0.026 0.000 1.002 31 R CB -0.047 30.275 30.300 0.036 0.000 0.903 31 R HN 0.209 nan 8.270 nan 0.000 0.445 32 G N -0.559 108.257 108.800 0.028 0.000 2.489 32 G HA2 0.244 4.204 3.960 0.000 0.000 0.305 32 G HA3 0.244 4.204 3.960 0.000 0.000 0.305 32 G C -1.451 173.464 174.900 0.024 0.000 1.311 32 G CA -0.484 44.631 45.100 0.025 0.000 0.813 32 G HN 0.057 nan 8.290 nan 0.000 0.480 33 T N -1.262 113.305 114.554 0.021 0.000 2.841 33 T HA 0.673 5.023 4.350 0.000 0.000 0.285 33 T C -0.703 174.009 174.700 0.019 0.000 0.991 33 T CA -0.733 61.378 62.100 0.018 0.000 0.966 33 T CB 1.635 70.510 68.868 0.011 0.000 0.962 33 T HN 0.777 nan 8.240 nan 0.000 0.438 34 L N 3.254 124.491 121.223 0.023 0.000 2.329 34 L HA 0.638 4.978 4.340 0.000 0.000 0.279 34 L C -0.716 176.165 176.870 0.018 0.000 1.014 34 L CA -0.327 54.527 54.840 0.024 0.000 0.814 34 L CB 1.943 44.023 42.059 0.035 0.000 1.257 34 L HN 0.917 nan 8.230 nan 0.000 0.424 35 T N 5.235 119.798 114.554 0.015 0.000 2.797 35 T HA 0.529 4.879 4.350 0.000 0.000 0.279 35 T C -0.167 174.541 174.700 0.014 0.000 0.991 35 T CA -0.581 61.526 62.100 0.012 0.000 0.979 35 T CB 1.817 70.690 68.868 0.008 0.000 0.943 35 T HN 0.711 nan 8.240 nan 0.000 0.444 36 K N 2.238 122.650 120.400 0.019 0.000 2.126 36 K HA 0.631 4.951 4.320 0.000 0.000 0.245 36 K C -0.900 175.715 176.600 0.025 0.000 1.068 36 K CA -1.171 55.128 56.287 0.020 0.000 0.877 36 K CB 1.155 33.669 32.500 0.023 0.000 1.406 36 K HN 0.236 nan 8.250 nan 0.000 0.490 37 N N -0.148 118.571 118.700 0.031 0.000 2.432 37 N HA 0.535 5.275 4.740 0.000 0.000 0.292 37 N C -1.236 174.312 175.510 0.064 0.000 1.193 37 N CA -0.585 52.489 53.050 0.040 0.000 0.878 37 N CB 1.542 40.049 38.487 0.033 0.000 1.252 37 N HN 0.467 nan 8.380 nan 0.000 0.520 38 L N 1.401 122.677 121.223 0.090 0.000 2.673 38 L HA 0.314 4.654 4.340 0.000 0.000 0.255 38 L C -0.917 176.040 176.870 0.145 0.000 1.015 38 L CA -0.312 54.607 54.840 0.132 0.000 0.930 38 L CB 1.191 43.395 42.059 0.243 0.000 1.185 38 L HN 0.488 nan 8.230 nan 0.000 0.457 39 K N 1.376 121.841 120.400 0.109 0.000 2.582 39 K HA 0.358 4.678 4.320 0.000 0.000 0.259 39 K C -1.554 175.113 176.600 0.112 0.000 0.973 39 K CA -0.646 55.708 56.287 0.111 0.000 0.880 39 K CB 1.725 34.281 32.500 0.093 0.000 1.310 39 K HN 0.487 nan 8.250 nan 0.000 0.443 40 H N 2.820 121.891 119.070 0.002 0.000 2.885 40 H HA 0.509 5.065 4.556 0.000 0.000 0.263 40 H C -0.356 174.985 175.328 0.022 0.000 1.564 40 H CA -0.290 55.752 56.048 -0.009 0.000 1.632 40 H CB 0.572 30.293 29.762 -0.069 0.000 1.650 40 H HN 0.463 nan 8.280 nan 0.000 0.928 41 I N 1.977 122.103 120.570 -0.739 0.000 2.556 41 I HA 0.028 4.198 4.170 0.000 0.000 0.284 41 I C 1.013 177.121 176.117 -0.014 0.000 1.114 41 I CA 1.136 62.207 61.300 -0.381 0.000 1.418 41 I CB 0.180 37.897 38.000 -0.471 0.000 1.394 41 I HN 0.919 nan 8.210 nan 0.000 0.552 42 D N 3.483 123.911 120.400 0.047 0.000 4.137 42 D HA -0.263 4.377 4.640 0.000 0.000 0.214 42 D C 0.572 176.947 176.300 0.125 0.000 1.236 42 D CA 1.828 55.901 54.000 0.121 0.000 2.360 42 D CB -0.694 40.221 40.800 0.191 0.000 1.205 42 D HN 0.359 nan 8.370 nan 0.000 0.406 43 V N 1.072 121.067 119.914 0.136 0.000 2.717 43 V HA 0.120 4.240 4.120 0.000 0.000 0.302 43 V C 0.205 176.354 176.094 0.091 0.000 1.097 43 V CA 1.925 64.279 62.300 0.089 0.000 1.262 43 V CB 0.207 32.056 31.823 0.043 0.000 0.846 43 V HN 0.439 nan 8.190 nan 0.000 0.485 44 T N 8.236 122.842 114.554 0.088 0.000 2.788 44 T HA 0.372 4.722 4.350 0.000 0.000 0.296 44 T C 0.061 174.870 174.700 0.182 0.000 1.009 44 T CA -0.511 61.660 62.100 0.117 0.000 0.949 44 T CB 0.466 69.390 68.868 0.094 0.000 0.946 44 T HN 0.655 nan 8.240 nan 0.000 0.453 45 F N 3.962 123.917 119.950 0.008 0.000 2.695 45 F HA 0.345 4.872 4.527 0.000 0.000 0.303 45 F C 1.160 176.963 175.800 0.005 0.000 1.091 45 F CA -0.527 57.475 58.000 0.003 0.000 1.300 45 F CB 0.064 39.066 39.000 0.003 0.000 1.071 45 F HN 0.448 nan 8.300 nan 0.000 0.578 46 T N 2.192 116.797 114.554 0.084 0.000 3.945 46 T HA 0.142 4.492 4.350 0.000 0.000 0.306 46 T C 0.146 174.854 174.700 0.013 0.000 1.475 46 T CA -0.047 62.044 62.100 -0.014 0.000 1.177 46 T CB -0.516 68.350 68.868 -0.004 0.000 1.272 46 T HN 0.116 nan 8.240 nan 0.000 0.930 47 K N 2.259 122.667 120.400 0.014 0.000 2.803 47 K HA 0.367 4.687 4.320 0.000 0.000 0.229 47 K C -1.254 175.353 176.600 0.011 0.000 1.084 47 K CA -0.400 55.905 56.287 0.031 0.000 1.063 47 K CB 0.780 33.319 32.500 0.066 0.000 1.254 47 K HN 0.136 nan 8.250 nan 0.000 0.551 48 V N 3.364 123.268 119.914 -0.018 0.000 2.348 48 V HA 0.172 4.292 4.120 0.000 0.000 0.270 48 V C 0.012 176.103 176.094 -0.005 0.000 1.037 48 V CA -0.766 61.518 62.300 -0.026 0.000 0.872 48 V CB 0.800 32.594 31.823 -0.047 0.000 1.002 48 V HN 0.594 nan 8.190 nan 0.000 0.464 49 N N 4.973 123.678 118.700 0.007 0.000 3.228 49 N HA 0.229 4.969 4.740 0.000 0.000 0.289 49 N C 0.520 176.035 175.510 0.008 0.000 1.419 49 N CA 0.145 53.202 53.050 0.011 0.000 1.088 49 N CB -0.289 38.211 38.487 0.020 0.000 1.357 49 N HN 0.754 nan 8.380 nan 0.000 0.504 50 N N 0.076 118.777 118.700 0.001 0.000 3.084 50 N HA -0.319 4.421 4.740 0.000 0.000 0.197 50 N C 0.633 176.143 175.510 -0.001 0.000 0.452 50 N CA 2.133 55.183 53.050 0.000 0.000 1.891 50 N CB -0.791 37.697 38.487 0.003 0.000 1.456 50 N HN 0.339 nan 8.380 nan 0.000 0.380 51 Q N -0.331 119.472 119.800 0.005 0.000 2.089 51 Q HA 0.180 4.520 4.340 0.000 0.000 0.195 51 Q C 0.023 176.030 176.000 0.013 0.000 0.963 51 Q CA 0.712 56.519 55.803 0.007 0.000 0.834 51 Q CB 0.010 28.754 28.738 0.009 0.000 0.906 51 Q HN 0.556 nan 8.270 nan 0.000 0.452 52 L N 3.475 124.710 121.223 0.020 0.000 2.385 52 L HA 0.231 4.571 4.340 0.000 0.000 0.281 52 L C 0.534 177.429 176.870 0.041 0.000 1.106 52 L CA -0.036 54.825 54.840 0.035 0.000 0.856 52 L CB -0.734 41.347 42.059 0.037 0.000 1.186 52 L HN 0.167 nan 8.230 nan 0.000 0.453 53 I N 1.246 121.852 120.570 0.059 0.000 2.395 53 I HA 0.413 4.583 4.170 0.000 0.000 0.289 53 I C -0.024 176.229 176.117 0.227 0.000 1.023 53 I CA -0.503 60.841 61.300 0.073 0.000 1.350 53 I CB 0.749 38.722 38.000 -0.044 0.000 1.409 53 I HN 0.511 nan 8.210 nan 0.000 0.507 54 K N 5.819 126.367 120.400 0.247 0.000 2.426 54 K HA 0.500 4.821 4.320 0.000 0.000 0.254 54 K C -1.052 175.746 176.600 0.329 0.000 0.936 54 K CA -0.833 55.590 56.287 0.228 0.000 0.801 54 K CB 3.091 35.656 32.500 0.108 0.000 1.139 54 K HN 0.575 nan 8.250 nan 0.000 0.424 55 V N 2.118 122.116 119.914 0.140 0.000 2.607 55 V HA 0.737 4.857 4.120 0.000 0.000 0.289 55 V C -0.891 175.185 176.094 -0.030 0.000 1.053 55 V CA -0.008 62.263 62.300 -0.049 0.000 0.996 55 V CB 1.165 32.697 31.823 -0.485 0.000 0.995 55 V HN 0.920 nan 8.190 nan 0.000 0.476 56 A N 5.393 128.195 122.820 -0.030 0.000 2.540 56 A HA 0.778 5.098 4.320 0.000 0.000 0.297 56 A C -1.331 176.180 177.584 -0.121 0.000 1.056 56 A CA -0.269 51.722 52.037 -0.077 0.000 0.700 56 A CB 1.839 20.797 19.000 -0.071 0.000 1.280 56 A HN 1.426 nan 8.150 nan 0.000 0.398 57 V N 1.814 121.631 119.914 -0.162 0.000 3.159 57 V HA 0.552 4.672 4.120 0.000 0.000 0.308 57 V C 0.121 176.068 176.094 -0.245 0.000 1.190 57 V CA -0.342 61.864 62.300 -0.158 0.000 1.037 57 V CB 2.372 34.247 31.823 0.086 0.000 1.060 57 V HN 1.076 nan 8.190 nan 0.000 0.437 58 H N 1.131 120.256 119.070 0.091 0.000 2.439 58 H HA 0.302 4.858 4.556 0.000 0.000 0.299 58 H C 1.180 176.528 175.328 0.034 0.000 1.033 58 H CA 0.700 56.777 56.048 0.048 0.000 1.348 58 H CB 0.185 29.962 29.762 0.026 0.000 1.449 58 H HN 0.592 nan 8.280 nan 0.000 0.544 59 N N 0.600 119.380 118.700 0.134 0.000 2.379 59 N HA 0.245 4.985 4.740 0.000 0.000 0.260 59 N C 0.040 175.571 175.510 0.036 0.000 1.254 59 N CA 0.436 53.462 53.050 -0.040 0.000 0.958 59 N CB 1.209 39.499 38.487 -0.328 0.000 1.208 59 N HN 0.362 nan 8.380 nan 0.000 0.532 60 G N -1.596 107.195 108.800 -0.015 0.000 3.021 60 G HA2 0.668 4.628 3.960 0.000 0.000 0.290 60 G HA3 0.668 4.628 3.960 0.000 0.000 0.290 60 G C -0.741 174.203 174.900 0.072 0.000 1.291 60 G CA -0.154 45.013 45.100 0.112 0.000 0.834 60 G HN 0.919 nan 8.290 nan 0.000 0.564 61 G N -1.741 107.112 108.800 0.088 0.000 2.440 61 G HA2 0.118 4.078 3.960 0.000 0.000 0.684 61 G HA3 0.118 4.078 3.960 0.000 0.000 0.684 61 G C 0.428 175.384 174.900 0.092 0.000 1.309 61 G CA 0.143 45.289 45.100 0.076 0.000 0.931 61 G HN 0.637 nan 8.290 nan 0.000 0.612 62 R N 0.229 120.766 120.500 0.061 0.000 2.082 62 R HA -0.009 4.331 4.340 0.000 0.000 0.228 62 R C 2.434 178.752 176.300 0.031 0.000 1.140 62 R CA 1.589 57.711 56.100 0.037 0.000 0.920 62 R CB -0.595 29.720 30.300 0.025 0.000 0.828 62 R HN 0.511 nan 8.270 nan 0.000 0.430 63 K N 0.316 120.742 120.400 0.043 0.000 2.360 63 K HA -0.146 4.174 4.320 0.000 0.000 0.201 63 K C 1.925 178.516 176.600 -0.015 0.000 1.046 63 K CA 1.114 57.411 56.287 0.017 0.000 0.945 63 K CB -0.432 32.101 32.500 0.055 0.000 0.750 63 K HN 0.379 nan 8.250 nan 0.000 0.464 64 H N 0.107 119.174 119.070 -0.004 0.000 2.415 64 H HA 0.061 4.617 4.556 0.000 0.000 0.297 64 H C 1.691 176.982 175.328 -0.061 0.000 1.048 64 H CA 0.837 56.905 56.048 0.034 0.000 1.365 64 H CB 0.270 30.096 29.762 0.107 0.000 1.421 64 H HN -0.158 nan 8.280 nan 0.000 0.533 65 V N 0.652 120.549 119.914 -0.029 0.000 2.809 65 V HA -0.159 3.961 4.120 0.000 0.000 0.256 65 V C 2.540 178.545 176.094 -0.149 0.000 1.080 65 V CA 1.152 63.410 62.300 -0.071 0.000 1.102 65 V CB -0.952 30.868 31.823 -0.005 0.000 0.705 65 V HN 0.650 nan 8.190 nan 0.000 0.475 66 A N 0.509 123.224 122.820 -0.175 0.000 1.873 66 A HA -0.185 4.135 4.320 0.000 0.000 0.218 66 A C 2.192 179.625 177.584 -0.251 0.000 1.193 66 A CA 2.154 54.077 52.037 -0.189 0.000 0.629 66 A CB -0.684 18.207 19.000 -0.182 0.000 0.826 66 A HN 0.632 nan 8.150 nan 0.000 0.447 67 A N -1.221 121.354 122.820 -0.408 0.000 2.276 67 A HA 0.406 4.726 4.320 0.000 0.000 0.212 67 A C 1.698 179.105 177.584 -0.295 0.000 1.230 67 A CA 0.517 52.323 52.037 -0.385 0.000 0.844 67 A CB -0.297 18.335 19.000 -0.614 0.000 0.860 67 A HN 0.494 nan 8.150 nan 0.000 0.486 68 L N -0.907 120.156 121.223 -0.267 0.000 2.200 68 L HA 0.110 4.450 4.340 0.000 0.000 0.200 68 L C 2.277 179.022 176.870 -0.207 0.000 1.072 68 L CA 1.514 56.223 54.840 -0.219 0.000 0.787 68 L CB -0.621 41.341 42.059 -0.162 0.000 0.957 68 L HN 0.572 nan 8.230 nan 0.000 0.459 69 R N -0.273 120.128 120.500 -0.166 0.000 2.062 69 R HA -0.134 4.206 4.340 0.000 0.000 0.229 69 R C 2.216 178.431 176.300 -0.142 0.000 1.128 69 R CA 2.048 58.067 56.100 -0.135 0.000 0.960 69 R CB -0.208 30.035 30.300 -0.095 0.000 0.855 69 R HN 0.526 nan 8.270 nan 0.000 0.432 70 T N -0.953 113.518 114.554 -0.139 0.000 2.833 70 T HA -0.107 4.243 4.350 0.000 0.000 0.269 70 T C 1.961 176.593 174.700 -0.113 0.000 1.054 70 T CA 1.311 63.347 62.100 -0.107 0.000 1.135 70 T CB -0.697 68.113 68.868 -0.096 0.000 0.869 70 T HN 0.224 nan 8.240 nan 0.000 0.466 71 V N 0.332 120.134 119.914 -0.188 0.000 2.667 71 V HA 0.049 4.169 4.120 0.000 0.000 0.252 71 V C 2.564 178.439 176.094 -0.366 0.000 1.065 71 V CA 1.619 63.773 62.300 -0.243 0.000 1.083 71 V CB -0.917 30.695 31.823 -0.352 0.000 0.692 71 V HN 0.460 nan 8.190 nan 0.000 0.468 72 K N 1.230 121.420 120.400 -0.351 0.000 2.103 72 K HA -0.065 4.255 4.320 0.000 0.000 0.204 72 K C 2.025 178.594 176.600 -0.053 0.000 1.052 72 K CA 1.991 58.146 56.287 -0.219 0.000 0.945 72 K CB -0.387 32.000 32.500 -0.188 0.000 0.722 72 K HN 0.544 nan 8.250 nan 0.000 0.443 73 S N 1.686 117.358 115.700 -0.047 0.000 2.357 73 S HA 0.012 4.482 4.470 0.000 0.000 0.221 73 S C 1.817 176.440 174.600 0.039 0.000 1.031 73 S CA 0.612 58.812 58.200 0.001 0.000 0.982 73 S CB -0.069 63.126 63.200 -0.009 0.000 0.853 73 S HN 0.210 nan 8.310 nan 0.000 0.458 74 L N 2.246 123.493 121.223 0.039 0.000 2.362 74 L HA 0.001 4.341 4.340 0.000 0.000 0.219 74 L C 2.329 179.262 176.870 0.104 0.000 1.134 74 L CA 1.127 56.007 54.840 0.066 0.000 0.807 74 L CB -1.398 40.693 42.059 0.053 0.000 0.927 74 L HN 0.338 nan 8.230 nan 0.000 0.447 75 V N -4.190 115.809 119.914 0.141 0.000 2.719 75 V HA -0.071 4.049 4.120 0.000 0.000 0.252 75 V C 1.920 178.083 176.094 0.116 0.000 1.065 75 V CA 1.006 63.399 62.300 0.155 0.000 1.086 75 V CB -0.424 31.544 31.823 0.242 0.000 0.700 75 V HN 0.236 nan 8.190 nan 0.000 0.467 76 D N 1.244 121.706 120.400 0.103 0.000 2.183 76 D HA -0.089 4.551 4.640 0.000 0.000 0.203 76 D C 1.798 178.164 176.300 0.111 0.000 0.969 76 D CA 1.201 55.254 54.000 0.088 0.000 0.842 76 D CB -0.076 40.765 40.800 0.069 0.000 0.957 76 D HN 0.479 nan 8.370 nan 0.000 0.484 77 N N 0.263 119.045 118.700 0.137 0.000 2.376 77 N HA 0.023 4.763 4.740 0.000 0.000 0.177 77 N C 1.887 177.531 175.510 0.223 0.000 1.024 77 N CA 0.321 53.501 53.050 0.216 0.000 0.893 77 N CB -0.066 38.525 38.487 0.172 0.000 0.980 77 N HN 0.249 nan 8.380 nan 0.000 0.439 78 M N 0.253 119.938 119.600 0.143 0.000 2.254 78 M HA 0.003 4.483 4.480 0.000 0.000 0.265 78 M C 1.976 178.344 176.300 0.113 0.000 1.066 78 M CA 0.764 56.137 55.300 0.122 0.000 1.123 78 M CB 0.111 32.763 32.600 0.086 0.000 1.388 78 M HN 0.068 nan 8.290 nan 0.000 0.425 79 I N 0.673 121.300 120.570 0.095 0.000 2.353 79 I HA -0.208 3.962 4.170 0.000 0.000 0.248 79 I C 2.159 178.311 176.117 0.058 0.000 1.119 79 I CA 1.916 63.255 61.300 0.065 0.000 1.417 79 I CB -0.563 37.465 38.000 0.047 0.000 1.078 79 I HN 0.362 nan 8.210 nan 0.000 0.421 80 T N -1.518 113.078 114.554 0.071 0.000 2.867 80 T HA -0.041 4.309 4.350 0.000 0.000 0.268 80 T C 2.005 176.725 174.700 0.034 0.000 1.057 80 T CA 1.023 63.120 62.100 -0.004 0.000 1.136 80 T CB -1.209 67.597 68.868 -0.104 0.000 0.874 80 T HN 0.385 nan 8.240 nan 0.000 0.466 81 G N 1.879 110.815 108.800 0.226 0.000 2.414 81 G HA2 -0.117 3.843 3.960 0.000 0.000 0.215 81 G HA3 -0.117 3.843 3.960 0.000 0.000 0.215 81 G C 1.754 176.739 174.900 0.142 0.000 1.188 81 G CA 1.273 46.541 45.100 0.281 0.000 0.783 81 G HN 0.705 nan 8.290 nan 0.000 0.537 82 V N -1.734 118.239 119.914 0.098 0.000 3.041 82 V HA 0.061 4.181 4.120 0.000 0.000 0.260 82 V C 2.300 178.418 176.094 0.041 0.000 1.105 82 V CA 2.237 64.575 62.300 0.063 0.000 1.125 82 V CB -0.464 31.389 31.823 0.050 0.000 0.730 82 V HN 0.237 nan 8.190 nan 0.000 0.479 83 T N 0.363 114.935 114.554 0.029 0.000 2.990 83 T HA 0.132 4.482 4.350 0.000 0.000 0.237 83 T C 1.756 176.453 174.700 -0.004 0.000 1.009 83 T CA 1.368 63.473 62.100 0.009 0.000 1.195 83 T CB 0.025 68.893 68.868 -0.000 0.000 0.885 83 T HN 0.413 nan 8.240 nan 0.000 0.424 84 K N 0.651 121.035 120.400 -0.027 0.000 2.056 84 K HA 0.480 4.800 4.320 0.000 0.000 0.205 84 K C 0.852 177.430 176.600 -0.037 0.000 1.035 84 K CA 0.678 56.932 56.287 -0.055 0.000 0.955 84 K CB -0.226 32.203 32.500 -0.118 0.000 0.769 84 K HN 0.504 nan 8.250 nan 0.000 0.447 85 G N 0.051 108.832 108.800 -0.032 0.000 3.233 85 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 85 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 85 G C -1.127 173.769 174.900 -0.005 0.000 1.153 85 G CA -0.991 44.137 45.100 0.047 0.000 0.853 85 G HN 0.054 nan 8.290 nan 0.000 0.582 86 Y N 1.028 121.312 120.300 -0.027 0.000 2.295 86 Y HA 0.638 5.188 4.550 0.000 0.000 0.331 86 Y C 1.321 177.107 175.900 -0.189 0.000 1.311 86 Y CA 0.131 58.135 58.100 -0.160 0.000 1.430 86 Y CB 1.080 39.395 38.460 -0.242 0.000 1.339 86 Y HN 0.449 nan 8.280 nan 0.000 0.552 87 K N 1.974 122.273 120.400 -0.169 0.000 2.690 87 K HA 0.269 4.589 4.320 0.000 0.000 0.243 87 K C -1.970 174.477 176.600 -0.255 0.000 0.982 87 K CA -0.479 55.736 56.287 -0.120 0.000 0.955 87 K CB 0.985 33.459 32.500 -0.042 0.000 1.185 87 K HN 0.514 nan 8.250 nan 0.000 0.467 88 Y N 1.393 121.760 120.300 0.111 0.000 2.334 88 Y HA 0.329 4.879 4.550 0.000 0.000 0.328 88 Y C 0.197 176.143 175.900 0.076 0.000 1.130 88 Y CA -0.486 57.665 58.100 0.086 0.000 1.163 88 Y CB 1.386 39.872 38.460 0.044 0.000 1.207 88 Y HN 0.141 nan 8.280 nan 0.000 0.471 89 K N 4.300 124.833 120.400 0.222 0.000 2.463 89 K HA 0.632 4.952 4.320 0.000 0.000 0.255 89 K C -0.953 175.704 176.600 0.095 0.000 0.942 89 K CA -0.459 55.921 56.287 0.154 0.000 0.814 89 K CB 1.707 34.329 32.500 0.204 0.000 1.122 89 K HN 0.614 nan 8.250 nan 0.000 0.425 90 M N 1.558 121.185 119.600 0.045 0.000 2.744 90 M HA 0.558 5.038 4.480 0.000 0.000 0.283 90 M C -0.816 175.468 176.300 -0.028 0.000 1.275 90 M CA -1.002 54.285 55.300 -0.022 0.000 0.796 90 M CB 2.600 35.141 32.600 -0.097 0.000 1.739 90 M HN 0.389 nan 8.290 nan 0.000 0.454 91 R N -0.175 120.285 120.500 -0.066 0.000 2.651 91 R HA 0.477 4.817 4.340 0.000 0.000 0.278 91 R C -1.963 174.277 176.300 -0.100 0.000 1.010 91 R CA -0.684 55.413 56.100 -0.006 0.000 0.896 91 R CB 2.317 32.665 30.300 0.079 0.000 1.211 91 R HN 0.517 nan 8.270 nan 0.000 0.456 92 Y N 1.331 121.696 120.300 0.110 0.000 2.359 92 Y HA 0.262 4.812 4.550 0.000 0.000 0.334 92 Y C 0.369 176.359 175.900 0.150 0.000 1.058 92 Y CA -0.235 57.930 58.100 0.108 0.000 1.244 92 Y CB 1.046 39.592 38.460 0.144 0.000 1.187 92 Y HN 0.126 nan 8.280 nan 0.000 0.510 93 V N 4.639 124.700 119.914 0.246 0.000 2.715 93 V HA 0.534 4.654 4.120 0.000 0.000 0.310 93 V C -0.869 175.378 176.094 0.255 0.000 1.054 93 V CA -1.204 61.211 62.300 0.191 0.000 0.928 93 V CB 1.500 33.428 31.823 0.176 0.000 1.007 93 V HN 0.644 nan 8.190 nan 0.000 0.437 94 Y N 0.809 121.165 120.300 0.094 0.000 2.597 94 Y HA 0.908 5.458 4.550 0.000 0.000 0.340 94 Y C 0.274 176.212 175.900 0.064 0.000 1.097 94 Y CA -0.497 57.641 58.100 0.063 0.000 1.037 94 Y CB 1.224 39.723 38.460 0.064 0.000 1.305 94 Y HN 0.657 nan 8.280 nan 0.000 0.463 95 A N 1.130 124.062 122.820 0.187 0.000 2.353 95 A HA 0.081 4.401 4.320 0.000 0.000 0.218 95 A C 1.471 179.140 177.584 0.142 0.000 1.760 95 A CA 1.526 53.628 52.037 0.108 0.000 0.638 95 A CB -1.147 17.963 19.000 0.184 0.000 1.280 95 A HN 1.032 nan 8.150 nan 0.000 0.511 96 H N -1.953 117.178 119.070 0.101 0.000 2.337 96 H HA 0.332 4.888 4.556 0.000 0.000 0.311 96 H C -0.304 175.001 175.328 -0.038 0.000 1.054 96 H CA 0.184 56.172 56.048 -0.100 0.000 1.385 96 H CB -0.089 29.364 29.762 -0.516 0.000 1.437 96 H HN 0.332 nan 8.280 nan 0.000 0.553 97 F N 2.577 122.708 119.950 0.302 0.000 2.429 97 F HA 0.235 4.762 4.527 0.000 0.000 0.348 97 F C -1.803 173.905 175.800 -0.152 0.000 1.109 97 F CA -2.548 55.529 58.000 0.128 0.000 1.232 97 F CB 0.633 39.702 39.000 0.114 0.000 1.157 97 F HN 0.189 nan 8.300 nan 0.000 0.564 98 P HA 0.120 nan 4.420 nan 0.000 0.273 98 P C -0.172 176.947 177.300 -0.302 0.000 1.428 98 P CA 0.071 62.905 63.100 -0.442 0.000 0.995 98 P CB 0.495 32.052 31.700 -0.239 0.000 1.286 99 I N 3.672 124.007 120.570 -0.391 0.000 2.668 99 I HA 0.014 4.184 4.170 0.000 0.000 0.285 99 I C 0.276 176.281 176.117 -0.187 0.000 1.168 99 I CA 0.282 61.484 61.300 -0.163 0.000 1.424 99 I CB 0.033 38.019 38.000 -0.024 0.000 1.377 99 I HN 0.322 nan 8.210 nan 0.000 0.560 100 N N 6.156 124.777 118.700 -0.131 0.000 2.284 100 N HA 0.512 5.252 4.740 0.000 0.000 0.300 100 N C -1.736 173.682 175.510 -0.152 0.000 1.047 100 N CA -0.537 52.442 53.050 -0.118 0.000 0.821 100 N CB 2.109 40.559 38.487 -0.060 0.000 1.337 100 N HN 0.329 nan 8.380 nan 0.000 0.482 101 V N 2.879 122.696 119.914 -0.161 0.000 2.760 101 V HA 0.482 4.602 4.120 0.000 0.000 0.309 101 V C -0.570 175.491 176.094 -0.055 0.000 1.077 101 V CA -0.979 61.181 62.300 -0.232 0.000 0.910 101 V CB 2.024 33.460 31.823 -0.644 0.000 1.008 101 V HN 0.673 nan 8.190 nan 0.000 0.424 102 N N 2.331 121.011 118.700 -0.034 0.000 2.292 102 N HA 0.663 5.403 4.740 0.000 0.000 0.303 102 N C -0.861 174.642 175.510 -0.011 0.000 1.140 102 N CA -0.428 52.630 53.050 0.014 0.000 0.788 102 N CB 3.043 41.540 38.487 0.017 0.000 1.361 102 N HN 0.548 nan 8.380 nan 0.000 0.489 103 I N 0.330 120.907 120.570 0.011 0.000 3.474 103 I HA 0.282 4.452 4.170 0.000 0.000 0.294 103 I C -0.038 176.031 176.117 -0.080 0.000 1.185 103 I CA -0.898 60.405 61.300 0.005 0.000 1.003 103 I CB 1.584 39.654 38.000 0.116 0.000 1.327 103 I HN 0.248 nan 8.210 nan 0.000 0.541 104 V N 3.611 123.479 119.914 -0.076 0.000 2.055 104 V HA 0.317 4.437 4.120 0.000 0.000 0.248 104 V C -0.072 175.967 176.094 -0.092 0.000 1.476 104 V CA 0.066 62.287 62.300 -0.131 0.000 1.417 104 V CB -1.699 30.072 31.823 -0.086 0.000 1.465 104 V HN 0.610 nan 8.190 nan 0.000 0.502 105 E N 2.444 122.582 120.200 -0.103 0.000 2.388 105 E HA 0.351 4.701 4.350 0.000 0.000 0.289 105 E C -0.095 176.460 176.600 -0.075 0.000 0.944 105 E CA -0.482 55.879 56.400 -0.065 0.000 0.792 105 E CB 1.495 31.181 29.700 -0.023 0.000 1.239 105 E HN 0.395 nan 8.360 nan 0.000 0.412 106 K N 1.717 122.079 120.400 -0.063 0.000 10.858 106 K HA -0.252 4.068 4.320 0.000 0.000 0.524 106 K C 0.562 177.122 176.600 -0.066 0.000 0.393 106 K CA 2.250 58.508 56.287 -0.048 0.000 1.936 106 K CB -1.283 31.201 32.500 -0.027 0.000 0.765 106 K HN 0.567 nan 8.250 nan 0.000 1.211 107 D N 0.611 120.958 120.400 -0.089 0.000 2.202 107 D HA 0.034 4.674 4.640 0.000 0.000 0.214 107 D C 1.153 177.285 176.300 -0.280 0.000 0.967 107 D CA 1.358 55.310 54.000 -0.080 0.000 0.871 107 D CB -0.197 40.588 40.800 -0.026 0.000 1.020 107 D HN 0.415 nan 8.370 nan 0.000 0.474 108 G N 0.678 109.166 108.800 -0.519 0.000 2.396 108 G HA2 0.375 4.335 3.960 0.000 0.000 0.292 108 G HA3 0.375 4.335 3.960 0.000 0.000 0.292 108 G C -0.199 174.248 174.900 -0.756 0.000 1.106 108 G CA -0.193 44.210 45.100 -1.161 0.000 1.055 108 G HN 0.186 nan 8.290 nan 0.000 0.424 109 A N 3.974 126.350 122.820 -0.739 0.000 2.969 109 A HA 0.580 4.900 4.320 0.000 0.000 0.328 109 A C 0.851 178.419 177.584 -0.028 0.000 1.355 109 A CA -0.716 51.212 52.037 -0.181 0.000 1.018 109 A CB -0.271 18.749 19.000 0.034 0.000 1.159 109 A HN 0.858 nan 8.150 nan 0.000 0.505 110 K N -0.119 120.230 120.400 -0.084 0.000 3.162 110 K HA -0.193 4.127 4.320 0.000 0.000 0.268 110 K C -0.748 175.942 176.600 0.150 0.000 1.062 110 K CA 1.355 57.656 56.287 0.023 0.000 0.769 110 K CB -2.144 30.396 32.500 0.065 0.000 1.274 110 K HN 1.008 nan 8.250 nan 0.000 0.478 111 F N -1.397 118.551 119.950 -0.003 0.000 2.668 111 F HA 0.710 5.237 4.527 0.000 0.000 0.309 111 F C -0.361 175.434 175.800 -0.008 0.000 1.117 111 F CA -1.619 56.375 58.000 -0.009 0.000 0.951 111 F CB 1.099 40.090 39.000 -0.014 0.000 1.323 111 F HN -0.086 nan 8.300 nan 0.000 0.451 112 I N -0.284 120.400 120.570 0.190 0.000 3.023 112 I HA 0.846 5.017 4.170 0.000 0.000 0.312 112 I C -1.321 174.913 176.117 0.196 0.000 1.056 112 I CA -0.973 60.388 61.300 0.102 0.000 1.033 112 I CB 2.319 40.342 38.000 0.039 0.000 1.233 112 I HN 0.914 nan 8.210 nan 0.000 0.462 113 E N 1.964 122.231 120.200 0.112 0.000 2.356 113 E HA 0.680 5.030 4.350 0.000 0.000 0.275 113 E C -1.876 174.733 176.600 0.015 0.000 0.904 113 E CA -0.956 55.499 56.400 0.092 0.000 0.757 113 E CB 2.769 32.551 29.700 0.137 0.000 1.232 113 E HN 0.434 nan 8.360 nan 0.000 0.442 114 V N 2.218 122.134 119.914 0.003 0.000 2.483 114 V HA 0.533 4.653 4.120 0.000 0.000 0.297 114 V C -0.388 175.712 176.094 0.011 0.000 1.027 114 V CA -0.741 61.559 62.300 -0.001 0.000 0.855 114 V CB 1.230 33.068 31.823 0.025 0.000 0.995 114 V HN 0.772 nan 8.190 nan 0.000 0.424 115 R N 2.932 123.440 120.500 0.014 0.000 2.807 115 R HA 0.618 4.958 4.340 0.000 0.000 0.276 115 R C 0.095 176.419 176.300 0.040 0.000 0.979 115 R CA -0.743 55.372 56.100 0.025 0.000 0.928 115 R CB 1.236 31.539 30.300 0.005 0.000 1.191 115 R HN 0.679 nan 8.270 nan 0.000 0.471 116 N N 0.516 119.243 118.700 0.044 0.000 2.746 116 N HA -0.223 4.517 4.740 0.000 0.000 0.250 116 N C -1.535 174.033 175.510 0.097 0.000 1.055 116 N CA -0.006 53.064 53.050 0.033 0.000 0.699 116 N CB -0.403 38.090 38.487 0.011 0.000 0.919 116 N HN 0.520 nan 8.380 nan 0.000 0.548 117 F N 2.188 122.126 119.950 -0.019 0.000 2.405 117 F HA 0.451 4.978 4.527 0.000 0.000 0.355 117 F C 1.279 177.077 175.800 -0.004 0.000 1.121 117 F CA 0.120 58.127 58.000 0.013 0.000 1.112 117 F CB 0.402 39.403 39.000 0.002 0.000 1.126 117 F HN 0.250 nan 8.300 nan 0.000 0.481 118 L N 3.356 124.343 121.223 -0.392 0.000 4.467 118 L HA -0.320 4.020 4.340 0.000 0.000 0.053 118 L C 1.348 178.105 176.870 -0.187 0.000 3.826 118 L CA 1.531 56.229 54.840 -0.237 0.000 1.082 118 L CB -1.705 40.199 42.059 -0.258 0.000 3.280 118 L HN 0.803 nan 8.230 nan 0.000 0.950 119 G N -0.894 107.742 108.800 -0.273 0.000 4.424 119 G HA2 0.310 4.270 3.960 0.000 0.000 0.287 119 G HA3 0.310 4.270 3.960 0.000 0.000 0.287 119 G C -0.636 174.094 174.900 -0.284 0.000 1.023 119 G CA -0.156 44.650 45.100 -0.492 0.000 0.790 119 G HN 0.339 nan 8.290 nan 0.000 0.468 120 D N 1.481 121.802 120.400 -0.132 0.000 2.531 120 D HA 0.091 4.731 4.640 0.000 0.000 0.239 120 D C 1.136 177.389 176.300 -0.077 0.000 1.144 120 D CA 0.200 54.162 54.000 -0.064 0.000 0.869 120 D CB 1.451 42.258 40.800 0.012 0.000 1.160 120 D HN 0.106 nan 8.370 nan 0.000 0.484 121 K N 2.363 122.722 120.400 -0.068 0.000 2.356 121 K HA 0.038 4.358 4.320 0.000 0.000 0.195 121 K C 1.062 177.641 176.600 -0.034 0.000 1.037 121 K CA 0.130 56.387 56.287 -0.050 0.000 1.014 121 K CB 0.438 32.909 32.500 -0.049 0.000 0.815 121 K HN 0.292 nan 8.250 nan 0.000 0.507 122 K N 0.826 121.207 120.400 -0.032 0.000 2.774 122 K HA 0.326 4.646 4.320 0.000 0.000 0.297 122 K C -0.312 176.276 176.600 -0.021 0.000 1.044 122 K CA -0.248 56.022 56.287 -0.027 0.000 1.011 122 K CB 0.351 32.835 32.500 -0.028 0.000 1.214 122 K HN 0.006 nan 8.250 nan 0.000 0.477 123 I N -0.141 120.413 120.570 -0.026 0.000 2.753 123 I HA 0.234 4.404 4.170 0.000 0.000 0.291 123 I C -1.667 174.423 176.117 -0.046 0.000 1.425 123 I CA -0.632 60.652 61.300 -0.027 0.000 1.039 123 I CB 1.728 39.710 38.000 -0.030 0.000 1.349 123 I HN 0.507 nan 8.210 nan 0.000 0.430 124 R N 5.059 125.524 120.500 -0.059 0.000 2.310 124 R HA 0.495 4.836 4.340 0.000 0.000 0.324 124 R C -1.205 175.046 176.300 -0.082 0.000 0.955 124 R CA -0.574 55.470 56.100 -0.093 0.000 0.830 124 R CB 1.538 31.743 30.300 -0.159 0.000 1.154 124 R HN 0.542 nan 8.270 nan 0.000 0.458 125 N N 0.730 119.383 118.700 -0.079 0.000 2.269 125 N HA 0.541 5.281 4.740 0.000 0.000 0.304 125 N C -1.670 173.806 175.510 -0.057 0.000 1.072 125 N CA -0.655 52.356 53.050 -0.064 0.000 0.802 125 N CB 2.770 41.183 38.487 -0.123 0.000 1.348 125 N HN 0.086 nan 8.380 nan 0.000 0.484 126 V N 2.297 122.203 119.914 -0.013 0.000 2.971 126 V HA 0.632 4.752 4.120 0.000 0.000 0.309 126 V C -2.308 173.818 176.094 0.054 0.000 1.130 126 V CA -1.969 60.328 62.300 -0.006 0.000 0.964 126 V CB 2.361 34.172 31.823 -0.020 0.000 1.029 126 V HN 0.584 nan 8.190 nan 0.000 0.427 127 P HA 0.366 nan 4.420 nan 0.000 0.286 127 P C -0.765 176.578 177.300 0.072 0.000 1.293 127 P CA 0.005 63.165 63.100 0.099 0.000 0.770 127 P CB 1.065 32.800 31.700 0.060 0.000 1.206 128 V N -3.687 116.267 119.914 0.067 0.000 3.113 128 V HA 0.642 4.762 4.120 0.000 0.000 0.316 128 V C 1.140 177.248 176.094 0.024 0.000 1.125 128 V CA -0.748 61.572 62.300 0.033 0.000 1.026 128 V CB 1.588 33.425 31.823 0.024 0.000 1.080 128 V HN 0.396 nan 8.190 nan 0.000 0.444 129 R N 0.791 121.298 120.500 0.012 0.000 1.241 129 R HA 0.305 4.645 4.340 0.000 0.000 0.092 129 R C 1.006 177.312 176.300 0.010 0.000 1.017 129 R CA 1.417 57.521 56.100 0.006 0.000 1.983 129 R CB -0.673 29.623 30.300 -0.006 0.000 0.739 129 R HN 1.031 nan 8.270 nan 0.000 0.695 130 D N -1.788 118.618 120.400 0.010 0.000 2.583 130 D HA 0.261 4.901 4.640 0.000 0.000 0.256 130 D C -0.222 176.088 176.300 0.017 0.000 1.215 130 D CA 0.334 54.342 54.000 0.013 0.000 1.140 130 D CB -0.025 40.782 40.800 0.012 0.000 1.111 130 D HN 0.428 nan 8.370 nan 0.000 0.437 131 G N 0.156 108.968 108.800 0.021 0.000 3.964 131 G HA2 0.450 4.410 3.960 0.000 0.000 0.289 131 G HA3 0.450 4.410 3.960 0.000 0.000 0.289 131 G C -0.871 174.048 174.900 0.032 0.000 1.176 131 G CA -0.309 44.805 45.100 0.023 0.000 1.553 131 G HN 0.221 nan 8.290 nan 0.000 0.588 132 V N 1.666 121.599 119.914 0.032 0.000 2.394 132 V HA 0.377 4.497 4.120 0.000 0.000 0.282 132 V C 0.586 176.705 176.094 0.041 0.000 1.031 132 V CA -0.655 61.671 62.300 0.044 0.000 0.881 132 V CB 1.355 33.204 31.823 0.043 0.000 0.982 132 V HN 0.570 nan 8.190 nan 0.000 0.451 133 T N 3.258 117.842 114.554 0.050 0.000 3.151 133 T HA 0.556 4.906 4.350 0.000 0.000 0.332 133 T C -0.194 174.544 174.700 0.063 0.000 1.245 133 T CA -0.297 61.832 62.100 0.047 0.000 1.019 133 T CB -0.465 68.429 68.868 0.043 0.000 1.109 133 T HN 0.389 nan 8.240 nan 0.000 0.621 134 I N 2.779 123.389 120.570 0.066 0.000 2.452 134 I HA 0.133 4.303 4.170 0.000 0.000 0.287 134 I C 0.676 176.864 176.117 0.118 0.000 1.079 134 I CA -0.151 61.204 61.300 0.092 0.000 1.387 134 I CB 0.450 38.500 38.000 0.084 0.000 1.404 134 I HN 0.572 nan 8.210 nan 0.000 0.522 135 E N 6.467 126.746 120.200 0.133 0.000 2.026 135 E HA 0.168 4.518 4.350 0.000 0.000 0.253 135 E C -0.864 175.864 176.600 0.212 0.000 1.056 135 E CA -0.469 56.011 56.400 0.134 0.000 0.927 135 E CB 0.587 30.342 29.700 0.092 0.000 1.172 135 E HN 0.337 nan 8.360 nan 0.000 0.445 136 F N 2.271 122.261 119.950 0.066 0.000 2.420 136 F HA 0.224 4.752 4.527 0.000 0.000 0.352 136 F C 0.177 176.017 175.800 0.067 0.000 1.108 136 F CA -0.409 57.645 58.000 0.090 0.000 1.162 136 F CB 0.276 39.340 39.000 0.108 0.000 1.118 136 F HN 0.331 nan 8.300 nan 0.000 0.510 137 S N 3.004 118.493 115.700 -0.351 0.000 3.832 137 S HA -0.162 4.308 4.470 0.000 0.000 0.719 137 S C 0.519 175.014 174.600 -0.176 0.000 1.382 137 S CA 0.229 58.170 58.200 -0.431 0.000 1.406 137 S CB -1.089 61.669 63.200 -0.737 0.000 0.425 137 S HN 0.867 nan 8.310 nan 0.000 0.834 138 T N 0.521 114.991 114.554 -0.140 0.000 3.238 138 T HA 0.175 4.525 4.350 0.000 0.000 0.242 138 T C 1.462 176.111 174.700 -0.086 0.000 0.980 138 T CA 0.696 62.749 62.100 -0.079 0.000 1.235 138 T CB -0.181 68.659 68.868 -0.046 0.000 1.069 138 T HN 0.608 nan 8.240 nan 0.000 0.407 139 N N -0.201 118.445 118.700 -0.090 0.000 2.652 139 N HA 0.243 4.983 4.740 0.000 0.000 0.226 139 N C -0.405 175.028 175.510 -0.127 0.000 1.023 139 N CA 0.135 53.135 53.050 -0.084 0.000 1.126 139 N CB 0.769 39.224 38.487 -0.053 0.000 1.476 139 N HN 0.111 nan 8.380 nan 0.000 0.537 140 V N 0.495 120.336 119.914 -0.122 0.000 2.841 140 V HA 0.561 4.681 4.120 0.000 0.000 0.310 140 V C -1.682 174.339 176.094 -0.122 0.000 1.090 140 V CA -0.561 61.643 62.300 -0.159 0.000 0.930 140 V CB 1.774 33.546 31.823 -0.086 0.000 1.014 140 V HN 0.240 nan 8.190 nan 0.000 0.425 141 K N 3.310 123.618 120.400 -0.153 0.000 2.495 141 K HA 0.511 4.831 4.320 0.000 0.000 0.268 141 K C -0.353 176.319 176.600 0.121 0.000 1.008 141 K CA -0.756 55.520 56.287 -0.018 0.000 0.882 141 K CB 2.049 34.542 32.500 -0.012 0.000 1.443 141 K HN 0.642 nan 8.250 nan 0.000 0.447 142 D N 1.094 121.609 120.400 0.192 0.000 2.162 142 D HA -0.059 4.581 4.640 0.000 0.000 0.205 142 D C -0.321 176.209 176.300 0.383 0.000 0.964 142 D CA 1.113 55.290 54.000 0.295 0.000 0.847 142 D CB 0.321 41.241 40.800 0.199 0.000 0.988 142 D HN 0.450 nan 8.370 nan 0.000 0.480 143 E N 0.934 121.295 120.200 0.269 0.000 2.376 143 E HA 0.257 4.607 4.350 0.000 0.000 0.266 143 E C -0.199 176.633 176.600 0.387 0.000 1.009 143 E CA -0.024 56.522 56.400 0.244 0.000 0.902 143 E CB 1.654 31.451 29.700 0.162 0.000 0.972 143 E HN 0.170 nan 8.360 nan 0.000 0.439 144 I N 3.214 123.970 120.570 0.310 0.000 2.493 144 I HA 0.410 4.580 4.170 0.000 0.000 0.298 144 I C -1.297 174.927 176.117 0.179 0.000 0.998 144 I CA -0.897 60.605 61.300 0.336 0.000 1.137 144 I CB 1.337 39.430 38.000 0.155 0.000 1.310 144 I HN 0.288 nan 8.210 nan 0.000 0.445 145 V N 8.206 128.231 119.914 0.185 0.000 2.623 145 V HA 0.438 4.558 4.120 0.000 0.000 0.304 145 V C -1.053 175.123 176.094 0.137 0.000 1.054 145 V CA -0.662 61.723 62.300 0.141 0.000 0.882 145 V CB 1.843 33.739 31.823 0.121 0.000 1.002 145 V HN 0.513 nan 8.190 nan 0.000 0.424 146 L N 5.236 126.547 121.223 0.147 0.000 2.421 146 L HA 0.806 5.146 4.340 0.000 0.000 0.263 146 L C 0.350 177.313 176.870 0.156 0.000 1.122 146 L CA 0.268 55.199 54.840 0.152 0.000 0.804 146 L CB 1.249 43.416 42.059 0.179 0.000 1.150 146 L HN 1.001 nan 8.230 nan 0.000 0.457 147 S N -0.446 115.336 115.700 0.137 0.000 2.542 147 S HA 0.888 5.358 4.470 0.000 0.000 0.276 147 S C -0.562 174.107 174.600 0.116 0.000 1.148 147 S CA -0.162 58.117 58.200 0.132 0.000 0.886 147 S CB 1.967 65.221 63.200 0.090 0.000 1.109 147 S HN 1.107 nan 8.310 nan 0.000 0.458 148 G N 1.369 110.245 108.800 0.127 0.000 2.561 148 G HA2 0.450 4.410 3.960 0.000 0.000 0.310 148 G HA3 0.450 4.410 3.960 0.000 0.000 0.310 148 G C -0.107 174.855 174.900 0.104 0.000 1.292 148 G CA -0.173 44.985 45.100 0.097 0.000 0.811 148 G HN 0.906 nan 8.290 nan 0.000 0.482 149 N N -1.232 117.517 118.700 0.081 0.000 2.415 149 N HA 0.158 4.898 4.740 0.000 0.000 0.176 149 N C 1.240 176.805 175.510 0.092 0.000 1.042 149 N CA 1.112 54.209 53.050 0.077 0.000 0.902 149 N CB 0.521 39.039 38.487 0.052 0.000 0.986 149 N HN 0.421 nan 8.380 nan 0.000 0.447 150 S N -1.266 114.487 115.700 0.087 0.000 2.566 150 S HA 0.404 4.874 4.470 0.000 0.000 0.277 150 S C 0.844 175.503 174.600 0.098 0.000 1.150 150 S CA -0.446 57.797 58.200 0.073 0.000 1.032 150 S CB 0.943 64.162 63.200 0.033 0.000 1.157 150 S HN 0.038 nan 8.310 nan 0.000 0.507 151 V N 0.549 120.473 119.914 0.016 0.000 3.054 151 V HA 0.185 4.305 4.120 0.000 0.000 0.227 151 V C 1.940 177.944 176.094 -0.152 0.000 1.252 151 V CA 0.402 62.639 62.300 -0.105 0.000 1.279 151 V CB -1.128 30.581 31.823 -0.191 0.000 1.118 151 V HN 0.680 nan 8.190 nan 0.000 0.504 152 E N 1.534 121.661 120.200 -0.122 0.000 2.017 152 E HA -0.186 4.164 4.350 0.000 0.000 0.193 152 E C 1.765 178.290 176.600 -0.124 0.000 0.997 152 E CA 1.733 58.050 56.400 -0.138 0.000 0.804 152 E CB -0.373 29.277 29.700 -0.083 0.000 0.757 152 E HN 0.524 nan 8.360 nan 0.000 0.448 153 D N 0.386 120.748 120.400 -0.063 0.000 2.263 153 D HA -0.091 4.549 4.640 0.000 0.000 0.208 153 D C 1.922 178.202 176.300 -0.033 0.000 0.971 153 D CA 0.689 54.665 54.000 -0.040 0.000 0.867 153 D CB 0.086 40.880 40.800 -0.009 0.000 0.929 153 D HN 0.048 nan 8.370 nan 0.000 0.492 154 V N 0.463 120.363 119.914 -0.022 0.000 2.283 154 V HA -0.148 3.972 4.120 0.000 0.000 0.243 154 V C 2.409 178.491 176.094 -0.020 0.000 1.039 154 V CA 1.469 63.793 62.300 0.041 0.000 1.016 154 V CB -0.403 31.521 31.823 0.169 0.000 0.650 154 V HN 0.130 nan 8.190 nan 0.000 0.449 155 S N -1.305 114.251 115.700 -0.240 0.000 2.603 155 S HA -0.084 4.386 4.470 0.000 0.000 0.220 155 S C 1.801 176.262 174.600 -0.232 0.000 0.967 155 S CA 0.432 58.398 58.200 -0.391 0.000 0.920 155 S CB -0.188 62.381 63.200 -1.051 0.000 0.773 155 S HN 0.531 nan 8.310 nan 0.000 0.529 156 Q N 1.967 121.672 119.800 -0.159 0.000 2.291 156 Q HA 0.123 4.463 4.340 0.000 0.000 0.205 156 Q C 1.245 177.203 176.000 -0.070 0.000 0.970 156 Q CA 1.442 57.182 55.803 -0.104 0.000 0.876 156 Q CB -0.374 28.318 28.738 -0.076 0.000 0.935 156 Q HN 0.660 nan 8.270 nan 0.000 0.455 157 N N -1.106 117.563 118.700 -0.051 0.000 2.461 157 N HA 0.072 4.812 4.740 0.000 0.000 0.188 157 N C 0.912 176.399 175.510 -0.039 0.000 1.134 157 N CA 0.311 53.344 53.050 -0.029 0.000 0.878 157 N CB 0.235 38.722 38.487 -0.001 0.000 0.972 157 N HN 0.241 nan 8.380 nan 0.000 0.456 158 A N 1.066 123.852 122.820 -0.057 0.000 1.911 158 A HA 0.237 4.558 4.320 0.000 0.000 0.212 158 A C 2.331 179.873 177.584 -0.070 0.000 1.189 158 A CA 0.909 52.909 52.037 -0.061 0.000 0.639 158 A CB -0.459 18.509 19.000 -0.053 0.000 0.839 158 A HN 0.260 nan 8.150 nan 0.000 0.449 159 A N 0.691 123.466 122.820 -0.074 0.000 1.858 159 A HA -0.205 4.115 4.320 0.000 0.000 0.216 159 A C 1.730 179.278 177.584 -0.060 0.000 1.190 159 A CA 1.984 53.982 52.037 -0.065 0.000 0.617 159 A CB -0.798 18.162 19.000 -0.068 0.000 0.827 159 A HN 0.431 nan 8.150 nan 0.000 0.443 160 D N -0.470 119.898 120.400 -0.054 0.000 2.154 160 D HA -0.194 4.446 4.640 0.000 0.000 0.190 160 D C 1.745 178.010 176.300 -0.059 0.000 1.003 160 D CA 1.760 55.732 54.000 -0.046 0.000 0.849 160 D CB -0.493 40.290 40.800 -0.029 0.000 0.942 160 D HN 0.358 nan 8.370 nan 0.000 0.446 161 L N 0.198 121.380 121.223 -0.067 0.000 2.179 161 L HA -0.019 4.321 4.340 0.000 0.000 0.208 161 L C 2.139 178.938 176.870 -0.119 0.000 1.096 161 L CA 1.442 56.230 54.840 -0.086 0.000 0.779 161 L CB -0.474 41.526 42.059 -0.098 0.000 0.922 161 L HN -0.021 nan 8.230 nan 0.000 0.443 162 Q N -1.574 118.163 119.800 -0.106 0.000 2.062 162 Q HA -0.152 4.189 4.340 0.000 0.000 0.196 162 Q C 2.004 177.946 176.000 -0.095 0.000 0.967 162 Q CA 1.056 56.798 55.803 -0.101 0.000 0.832 162 Q CB 0.070 28.772 28.738 -0.060 0.000 0.899 162 Q HN 0.452 nan 8.270 nan 0.000 0.442 163 Q N 0.260 120.013 119.800 -0.079 0.000 2.123 163 Q HA -0.109 4.231 4.340 0.000 0.000 0.199 163 Q C 2.010 177.949 176.000 -0.102 0.000 0.966 163 Q CA 0.779 56.540 55.803 -0.070 0.000 0.845 163 Q CB -0.276 28.431 28.738 -0.052 0.000 0.907 163 Q HN 0.378 nan 8.270 nan 0.000 0.439 164 I N 0.608 121.103 120.570 -0.125 0.000 2.493 164 I HA -0.157 4.013 4.170 0.000 0.000 0.254 164 I C 0.812 176.778 176.117 -0.251 0.000 1.160 164 I CA 0.665 61.875 61.300 -0.150 0.000 1.445 164 I CB 0.150 38.076 38.000 -0.125 0.000 1.086 164 I HN 0.280 nan 8.210 nan 0.000 0.433 165 C N 0.152 119.235 119.300 -0.362 0.000 3.495 165 C HA 0.568 5.028 4.460 0.000 0.000 0.201 165 C C 0.434 175.129 174.990 -0.492 0.000 1.408 165 C CA -1.037 57.539 59.018 -0.736 0.000 1.367 165 C CB -1.237 25.696 27.740 -1.345 0.000 1.845 165 C HN 0.287 nan 8.230 nan 0.000 0.500 166 R N 1.182 121.572 120.500 -0.184 0.000 2.531 166 R HA 0.589 4.929 4.340 0.000 0.000 0.273 166 R C -0.264 176.125 176.300 0.149 0.000 1.070 166 R CA -0.299 55.810 56.100 0.015 0.000 1.112 166 R CB 0.974 31.288 30.300 0.024 0.000 1.049 166 R HN 0.565 nan 8.270 nan 0.000 0.508 167 V N 5.181 125.259 119.914 0.274 0.000 2.338 167 V HA 0.211 4.331 4.120 0.000 0.000 0.255 167 V C 0.823 177.029 176.094 0.187 0.000 1.082 167 V CA -0.023 62.463 62.300 0.311 0.000 0.951 167 V CB 0.477 32.487 31.823 0.311 0.000 1.102 167 V HN 0.866 nan 8.190 nan 0.000 0.489 168 R N 2.607 123.192 120.500 0.142 0.000 2.086 168 R HA 0.182 4.522 4.340 0.000 0.000 0.194 168 R C 1.692 178.029 176.300 0.061 0.000 1.312 168 R CA 0.692 56.842 56.100 0.084 0.000 1.145 168 R CB -0.069 30.262 30.300 0.052 0.000 1.050 168 R HN 0.586 nan 8.270 nan 0.000 0.479 169 N N 0.440 119.167 118.700 0.045 0.000 2.453 169 N HA -0.045 4.695 4.740 0.000 0.000 0.183 169 N C -0.145 175.349 175.510 -0.028 0.000 1.041 169 N CA 0.975 54.030 53.050 0.008 0.000 0.900 169 N CB 0.265 38.750 38.487 -0.003 0.000 0.961 169 N HN -0.087 nan 8.380 nan 0.000 0.443 170 K N 0.275 120.649 120.400 -0.042 0.000 2.395 170 K HA 0.194 4.514 4.320 0.000 0.000 0.247 170 K C -1.268 175.367 176.600 0.059 0.000 0.973 170 K CA -0.789 55.435 56.287 -0.105 0.000 0.828 170 K CB 1.741 33.937 32.500 -0.507 0.000 1.272 170 K HN -0.139 nan 8.250 nan 0.000 0.439 171 D N 1.657 122.179 120.400 0.203 0.000 2.382 171 D HA 0.012 4.652 4.640 0.000 0.000 0.245 171 D C 1.052 177.521 176.300 0.281 0.000 1.120 171 D CA -0.152 53.990 54.000 0.236 0.000 0.890 171 D CB 0.775 41.717 40.800 0.236 0.000 1.201 171 D HN 0.388 nan 8.370 nan 0.000 0.433 172 I N 3.868 124.562 120.570 0.206 0.000 2.439 172 I HA -0.130 4.040 4.170 0.000 0.000 0.251 172 I C 1.991 178.198 176.117 0.150 0.000 1.139 172 I CA 0.888 62.316 61.300 0.214 0.000 1.438 172 I CB -0.155 37.959 38.000 0.191 0.000 1.085 172 I HN 0.499 nan 8.210 nan 0.000 0.427 173 R N 0.832 121.394 120.500 0.102 0.000 2.073 173 R HA -0.209 4.131 4.340 0.000 0.000 0.234 173 R C 2.115 178.424 176.300 0.014 0.000 1.134 173 R CA 1.907 58.031 56.100 0.041 0.000 0.952 173 R CB 0.102 30.421 30.300 0.032 0.000 0.850 173 R HN 0.279 nan 8.270 nan 0.000 0.433 174 K N -1.088 119.318 120.400 0.009 0.000 2.121 174 K HA 0.084 4.404 4.320 0.000 0.000 0.203 174 K C 0.217 176.700 176.600 -0.196 0.000 1.041 174 K CA 0.551 56.746 56.287 -0.154 0.000 0.969 174 K CB 0.124 32.432 32.500 -0.319 0.000 0.799 174 K HN -0.058 nan 8.250 nan 0.000 0.456 175 F N 1.623 121.603 119.950 0.050 0.000 2.445 175 F HA 0.188 4.715 4.527 0.000 0.000 0.359 175 F C 0.649 176.491 175.800 0.070 0.000 1.101 175 F CA -0.314 57.717 58.000 0.051 0.000 1.177 175 F CB 0.477 39.497 39.000 0.034 0.000 1.110 175 F HN -0.092 nan 8.300 nan 0.000 0.522 176 L N 2.837 124.184 121.223 0.207 0.000 2.848 176 L HA 0.230 4.570 4.340 0.000 0.000 0.240 176 L C -0.553 176.414 176.870 0.161 0.000 1.232 176 L CA -0.132 54.830 54.840 0.203 0.000 1.031 176 L CB -0.501 41.631 42.059 0.123 0.000 1.338 176 L HN 0.489 nan 8.230 nan 0.000 0.509 177 D N 1.348 121.779 120.400 0.053 0.000 2.339 177 D HA 0.535 5.175 4.640 0.000 0.000 0.241 177 D C 0.354 176.490 176.300 -0.272 0.000 1.183 177 D CA 0.418 54.300 54.000 -0.197 0.000 0.859 177 D CB 1.377 41.830 40.800 -0.578 0.000 1.067 177 D HN 0.266 nan 8.370 nan 0.000 0.484 178 G N 1.711 110.434 108.800 -0.128 0.000 2.657 178 G HA2 0.285 4.245 3.960 0.000 0.000 0.303 178 G HA3 0.285 4.245 3.960 0.000 0.000 0.303 178 G C -1.364 173.150 174.900 -0.642 0.000 1.457 178 G CA -0.852 44.067 45.100 -0.301 0.000 0.982 178 G HN 0.492 nan 8.290 nan 0.000 0.583 179 I N 2.770 123.124 120.570 -0.360 0.000 2.282 179 I HA 0.565 4.735 4.170 0.000 0.000 0.290 179 I C -0.711 175.180 176.117 -0.377 0.000 1.090 179 I CA -0.890 60.189 61.300 -0.369 0.000 1.231 179 I CB -0.323 37.475 38.000 -0.336 0.000 1.434 179 I HN 0.455 nan 8.210 nan 0.000 0.487 180 Y N 4.785 125.084 120.300 -0.002 0.000 2.432 180 Y HA 0.432 4.982 4.550 0.000 0.000 0.322 180 Y C 0.370 176.241 175.900 -0.049 0.000 1.246 180 Y CA -0.854 57.238 58.100 -0.013 0.000 1.268 180 Y CB 0.925 39.385 38.460 -0.000 0.000 1.276 180 Y HN 0.223 nan 8.280 nan 0.000 0.499 181 V N 1.313 121.306 119.914 0.130 0.000 2.686 181 V HA 0.042 4.162 4.120 0.000 0.000 0.295 181 V C 0.391 176.481 176.094 -0.007 0.000 1.055 181 V CA 0.508 62.835 62.300 0.044 0.000 1.050 181 V CB 1.286 33.134 31.823 0.041 0.000 0.984 181 V HN 1.005 nan 8.190 nan 0.000 0.482 182 S N 3.975 119.622 115.700 -0.088 0.000 2.355 182 S HA 0.228 4.698 4.470 0.000 0.000 0.216 182 S C -0.300 173.938 174.600 -0.604 0.000 1.037 182 S CA 0.804 58.796 58.200 -0.345 0.000 0.955 182 S CB -0.029 62.970 63.200 -0.334 0.000 0.877 182 S HN 0.975 nan 8.310 nan 0.000 0.488 183 H N -0.834 118.279 119.070 0.071 0.000 2.967 183 H HA 0.451 5.008 4.556 0.000 0.000 0.318 183 H C -0.918 174.470 175.328 0.100 0.000 1.375 183 H CA -1.136 54.953 56.048 0.069 0.000 1.132 183 H CB 0.434 30.228 29.762 0.054 0.000 1.848 183 H HN -0.200 nan 8.280 nan 0.000 0.524 184 K N 0.000 120.549 120.400 0.249 0.000 2.780 184 K HA 0.000 4.320 4.320 0.000 0.000 0.191 184 K CA 0.000 56.443 56.287 0.260 0.000 0.838 184 K CB 0.000 32.623 32.500 0.205 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543