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 3pgv_1_A DATA FIRST_RESID 2 DATA SEQUENCE YQVVASDLDG TLLSPDHFLT PYAKETLKLL TARGINFVFA TGRHYIDVGQ DATA SEQUENCE IRDNLGIRSY XITSNGARVH DSDGQQIFAH NLDRDIAADL FEIVRNDPKI DATA SEQUENCE VTNVYREDEW YXNRHRXXXX XFFKEAVFNY KLYEPGELDP QGISKVFFTC DATA SEQUENCE EDHEHLLPLE QAXNARWGDR VNVSFSTLTC LEVXAGGVSK GHALEAVAKX DATA SEQUENCE LGYTLSDCIA FGDGXNDAEX LSXAGKGCIX ANAHQRLKDL HPELEVIGSN DATA SEQUENCE ADDAVPRYLR KLYL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.890 175.900 -0.016 0.000 1.272 2 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 2 Y CB 0.000 38.474 38.460 0.023 0.000 1.050 3 Q N 1.013 120.747 119.800 -0.110 0.000 2.378 3 Q HA 0.145 4.484 4.340 -0.002 0.000 0.205 3 Q C -0.015 175.747 176.000 -0.396 0.000 0.954 3 Q CA 0.611 56.211 55.803 -0.340 0.000 0.901 3 Q CB 0.680 28.942 28.738 -0.792 0.000 0.981 3 Q HN 0.366 nan 8.270 nan 0.000 0.483 4 V N 1.081 120.815 119.914 -0.300 0.000 2.409 4 V HA 0.311 4.430 4.120 -0.002 0.000 0.291 4 V C -0.267 175.695 176.094 -0.219 0.000 1.020 4 V CA -0.701 61.438 62.300 -0.269 0.000 0.848 4 V CB 2.111 33.820 31.823 -0.190 0.000 0.990 4 V HN -0.257 nan 8.190 nan 0.000 0.430 5 V N 4.337 124.024 119.914 -0.379 0.000 2.347 5 V HA 0.757 4.876 4.120 -0.002 0.000 0.280 5 V C 0.434 176.425 176.094 -0.171 0.000 1.021 5 V CA -0.368 61.769 62.300 -0.271 0.000 0.847 5 V CB 1.521 33.051 31.823 -0.488 0.000 0.990 5 V HN 0.982 nan 8.190 nan 0.000 0.444 6 A N 3.957 126.757 122.820 -0.032 0.000 2.304 6 A HA 0.852 5.171 4.320 -0.002 0.000 0.323 6 A C -0.164 177.513 177.584 0.155 0.000 1.195 6 A CA -0.442 51.590 52.037 -0.010 0.000 0.826 6 A CB 1.555 20.535 19.000 -0.034 0.000 1.184 6 A HN 0.740 nan 8.150 nan 0.000 0.496 7 S N 1.225 117.026 115.700 0.169 0.000 2.575 7 S HA 0.461 4.929 4.470 -0.002 0.000 0.278 7 S C -0.925 173.839 174.600 0.273 0.000 1.139 7 S CA -0.632 57.745 58.200 0.294 0.000 0.954 7 S CB 1.221 64.630 63.200 0.348 0.000 1.054 7 S HN 0.888 nan 8.310 nan 0.000 0.483 8 D N 2.594 123.120 120.400 0.210 0.000 2.361 8 D HA 0.244 4.883 4.640 -0.002 0.000 0.239 8 D C 0.999 177.394 176.300 0.157 0.000 1.200 8 D CA 0.074 54.173 54.000 0.165 0.000 0.915 8 D CB 0.552 41.427 40.800 0.125 0.000 1.170 8 D HN 0.482 nan 8.370 nan 0.000 0.444 9 L N 0.318 121.606 121.223 0.109 0.000 2.471 9 L HA 0.184 4.523 4.340 -0.002 0.000 0.186 9 L C 0.532 177.417 176.870 0.026 0.000 1.191 9 L CA -0.114 54.758 54.840 0.054 0.000 0.835 9 L CB -0.247 41.823 42.059 0.017 0.000 1.092 9 L HN 0.368 nan 8.230 nan 0.000 0.495 10 D N 1.195 121.616 120.400 0.034 0.000 2.450 10 D HA 0.156 4.795 4.640 -0.002 0.000 0.247 10 D C 0.935 177.242 176.300 0.012 0.000 1.162 10 D CA 1.273 55.289 54.000 0.027 0.000 0.879 10 D CB 1.112 41.960 40.800 0.079 0.000 1.163 10 D HN 0.547 nan 8.370 nan 0.000 0.472 11 G N 2.370 111.142 108.800 -0.047 0.000 2.184 11 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.264 11 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.264 11 G C 0.916 175.806 174.900 -0.017 0.000 0.975 11 G CA 0.926 45.999 45.100 -0.045 0.000 0.642 11 G HN 0.557 nan 8.290 nan 0.000 0.536 12 T N -0.717 113.839 114.554 0.003 0.000 3.463 12 T HA 0.337 4.686 4.350 -0.002 0.000 0.203 12 T C 1.861 176.561 174.700 -0.000 0.000 0.955 12 T CA 0.779 62.896 62.100 0.028 0.000 1.230 12 T CB -0.334 68.584 68.868 0.083 0.000 1.392 12 T HN 0.359 nan 8.240 nan 0.000 0.361 13 L N 1.063 122.293 121.223 0.011 0.000 2.131 13 L HA 0.395 4.734 4.340 -0.002 0.000 0.206 13 L C 0.391 177.242 176.870 -0.032 0.000 1.087 13 L CA 1.217 56.050 54.840 -0.012 0.000 0.767 13 L CB -0.703 41.371 42.059 0.025 0.000 0.917 13 L HN 0.214 nan 8.230 nan 0.000 0.441 14 L N 0.362 121.560 121.223 -0.042 0.000 2.439 14 L HA 0.189 4.528 4.340 -0.002 0.000 0.269 14 L C 1.017 177.838 176.870 -0.082 0.000 1.179 14 L CA -0.196 54.609 54.840 -0.059 0.000 0.828 14 L CB 0.601 42.618 42.059 -0.070 0.000 1.106 14 L HN 0.275 nan 8.230 nan 0.000 0.467 15 S N 1.948 117.609 115.700 -0.065 0.000 2.596 15 S HA 0.156 4.625 4.470 -0.002 0.000 0.260 15 S C -1.827 172.656 174.600 -0.194 0.000 1.336 15 S CA -1.020 57.136 58.200 -0.075 0.000 0.993 15 S CB 0.491 63.699 63.200 0.013 0.000 0.923 15 S HN 0.457 nan 8.310 nan 0.000 0.567 16 P HA -0.011 nan 4.420 nan 0.000 0.223 16 P C 0.193 177.276 177.300 -0.362 0.000 1.144 16 P CA 1.026 63.978 63.100 -0.248 0.000 0.783 16 P CB -0.057 31.565 31.700 -0.130 0.000 0.771 17 D N -1.956 118.285 120.400 -0.265 0.000 2.358 17 D HA 0.040 4.679 4.640 -0.002 0.000 0.224 17 D C -0.096 175.837 176.300 -0.612 0.000 1.123 17 D CA 0.091 53.924 54.000 -0.278 0.000 0.833 17 D CB -0.553 40.224 40.800 -0.038 0.000 0.946 17 D HN 0.265 nan 8.370 nan 0.000 0.505 18 H N -1.637 117.164 119.070 -0.449 0.000 2.936 18 H HA -0.193 4.362 4.556 -0.002 0.000 0.276 18 H C -0.628 174.421 175.328 -0.465 0.000 1.216 18 H CA 0.465 56.259 56.048 -0.423 0.000 1.132 18 H CB -2.487 27.045 29.762 -0.384 0.000 1.303 18 H HN 0.103 nan 8.280 nan 0.000 0.370 19 F N -0.329 119.628 119.950 0.012 0.000 2.507 19 F HA 0.466 4.992 4.527 -0.002 0.000 0.327 19 F C 0.343 176.112 175.800 -0.051 0.000 1.068 19 F CA -1.468 56.520 58.000 -0.021 0.000 0.965 19 F CB 0.989 39.978 39.000 -0.018 0.000 1.192 19 F HN -0.014 nan 8.300 nan 0.000 0.476 20 L N 2.665 123.973 121.223 0.142 0.000 2.261 20 L HA 0.380 4.719 4.340 -0.002 0.000 0.289 20 L C 0.458 177.347 176.870 0.033 0.000 1.059 20 L CA -0.231 54.623 54.840 0.023 0.000 0.816 20 L CB 0.045 42.064 42.059 -0.067 0.000 1.191 20 L HN 0.769 nan 8.230 nan 0.000 0.431 21 T N 2.742 117.324 114.554 0.047 0.000 2.900 21 T HA 0.237 4.586 4.350 -0.002 0.000 0.307 21 T C -1.737 172.981 174.700 0.031 0.000 1.065 21 T CA -1.155 60.976 62.100 0.051 0.000 1.105 21 T CB 0.609 69.526 68.868 0.082 0.000 0.979 21 T HN 0.493 nan 8.240 nan 0.000 0.544 22 P HA -0.086 nan 4.420 nan 0.000 0.218 22 P C 1.090 178.406 177.300 0.026 0.000 1.148 22 P CA 0.837 63.941 63.100 0.007 0.000 0.822 22 P CB -0.184 31.520 31.700 0.008 0.000 0.784 23 Y N 0.676 120.957 120.300 -0.032 0.000 2.181 23 Y HA -0.173 4.376 4.550 -0.002 0.000 0.288 23 Y C 2.365 178.245 175.900 -0.034 0.000 1.146 23 Y CA 1.811 59.896 58.100 -0.025 0.000 1.164 23 Y CB -0.808 37.643 38.460 -0.015 0.000 0.982 23 Y HN -0.106 nan 8.280 nan 0.000 0.515 24 A N 0.243 123.119 122.820 0.094 0.000 1.897 24 A HA -0.144 4.175 4.320 -0.002 0.000 0.215 24 A C 2.166 179.676 177.584 -0.123 0.000 1.181 24 A CA 1.701 53.733 52.037 -0.007 0.000 0.620 24 A CB -0.512 18.500 19.000 0.021 0.000 0.821 24 A HN 0.494 nan 8.150 nan 0.000 0.443 25 K N -0.546 119.788 120.400 -0.110 0.000 2.063 25 K HA -0.210 4.109 4.320 -0.002 0.000 0.208 25 K C 2.088 178.594 176.600 -0.158 0.000 1.048 25 K CA 1.676 57.879 56.287 -0.140 0.000 0.928 25 K CB -0.103 32.334 32.500 -0.106 0.000 0.713 25 K HN 0.475 nan 8.250 nan 0.000 0.442 26 E N 0.441 120.544 120.200 -0.162 0.000 2.150 26 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 26 E C 1.634 178.110 176.600 -0.206 0.000 0.985 26 E CA 1.611 57.907 56.400 -0.174 0.000 0.814 26 E CB -0.135 29.456 29.700 -0.182 0.000 0.752 26 E HN 0.186 nan 8.360 nan 0.000 0.466 27 T N 1.010 115.402 114.554 -0.270 0.000 2.746 27 T HA -0.098 4.251 4.350 -0.002 0.000 0.267 27 T C 1.817 176.426 174.700 -0.151 0.000 1.039 27 T CA 1.336 63.308 62.100 -0.213 0.000 1.142 27 T CB -0.233 68.508 68.868 -0.210 0.000 0.866 27 T HN 0.148 nan 8.240 nan 0.000 0.444 28 L N 0.401 121.467 121.223 -0.261 0.000 2.083 28 L HA -0.090 4.249 4.340 -0.002 0.000 0.209 28 L C 2.705 179.441 176.870 -0.224 0.000 1.083 28 L CA 1.381 55.938 54.840 -0.472 0.000 0.752 28 L CB -0.563 41.173 42.059 -0.538 0.000 0.899 28 L HN 0.210 nan 8.230 nan 0.000 0.433 29 K N 0.321 120.633 120.400 -0.146 0.000 2.057 29 K HA -0.113 4.206 4.320 -0.002 0.000 0.206 29 K C 2.164 178.742 176.600 -0.036 0.000 1.050 29 K CA 1.126 57.368 56.287 -0.076 0.000 0.935 29 K CB -0.152 32.302 32.500 -0.076 0.000 0.715 29 K HN 0.221 nan 8.250 nan 0.000 0.439 30 L N 0.523 121.719 121.223 -0.046 0.000 2.046 30 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 30 L C 2.125 179.003 176.870 0.013 0.000 1.077 30 L CA 0.780 55.608 54.840 -0.019 0.000 0.747 30 L CB -0.259 41.778 42.059 -0.037 0.000 0.896 30 L HN 0.103 nan 8.230 nan 0.000 0.432 31 L N -1.155 120.093 121.223 0.042 0.000 2.179 31 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 31 L C 2.529 179.456 176.870 0.095 0.000 1.096 31 L CA 1.597 56.464 54.840 0.045 0.000 0.779 31 L CB -0.949 41.156 42.059 0.077 0.000 0.922 31 L HN 0.120 nan 8.230 nan 0.000 0.443 32 T N -0.436 114.217 114.554 0.166 0.000 2.746 32 T HA -0.170 4.179 4.350 -0.002 0.000 0.267 32 T C 1.939 176.678 174.700 0.065 0.000 1.039 32 T CA 1.289 63.472 62.100 0.137 0.000 1.142 32 T CB -0.270 68.665 68.868 0.112 0.000 0.866 32 T HN 0.394 nan 8.240 nan 0.000 0.444 33 A N 1.190 124.035 122.820 0.040 0.000 2.070 33 A HA -0.031 4.288 4.320 -0.002 0.000 0.220 33 A C 2.129 179.730 177.584 0.030 0.000 1.159 33 A CA 1.112 53.166 52.037 0.027 0.000 0.656 33 A CB -0.316 18.693 19.000 0.015 0.000 0.800 33 A HN 0.389 nan 8.150 nan 0.000 0.453 34 R N -1.588 118.930 120.500 0.031 0.000 2.466 34 R HA 0.289 4.628 4.340 -0.002 0.000 0.279 34 R C 1.090 177.408 176.300 0.030 0.000 0.976 34 R CA 0.532 56.652 56.100 0.033 0.000 1.081 34 R CB 0.105 30.430 30.300 0.042 0.000 1.215 34 R HN 0.603 nan 8.270 nan 0.000 0.546 35 G N 0.780 109.598 108.800 0.031 0.000 2.157 35 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.248 35 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.248 35 G C 0.158 175.060 174.900 0.003 0.000 0.979 35 G CA -0.358 44.763 45.100 0.035 0.000 0.650 35 G HN 0.139 nan 8.290 nan 0.000 0.529 36 I N 1.421 121.961 120.570 -0.051 0.000 2.529 36 I HA 0.234 4.403 4.170 -0.002 0.000 0.284 36 I C 0.382 176.396 176.117 -0.171 0.000 1.082 36 I CA -0.706 60.477 61.300 -0.194 0.000 1.406 36 I CB 0.459 38.203 38.000 -0.427 0.000 1.405 36 I HN 0.087 nan 8.210 nan 0.000 0.548 37 N N 5.678 124.230 118.700 -0.247 0.000 2.473 37 N HA 0.446 5.185 4.740 -0.002 0.000 0.291 37 N C -1.091 174.202 175.510 -0.362 0.000 1.083 37 N CA -0.264 52.706 53.050 -0.134 0.000 0.951 37 N CB 1.776 40.251 38.487 -0.020 0.000 1.164 37 N HN 0.258 nan 8.380 nan 0.000 0.480 38 F N 0.458 120.338 119.950 -0.118 0.000 2.495 38 F HA 0.430 4.956 4.527 -0.002 0.000 0.327 38 F C 0.080 175.631 175.800 -0.415 0.000 1.103 38 F CA -0.796 57.011 58.000 -0.322 0.000 0.949 38 F CB 1.707 40.489 39.000 -0.364 0.000 1.142 38 F HN -0.006 nan 8.300 nan 0.000 0.457 39 V N 4.081 123.759 119.914 -0.394 0.000 2.483 39 V HA 0.397 4.516 4.120 -0.002 0.000 0.297 39 V C -0.964 174.861 176.094 -0.448 0.000 1.027 39 V CA -0.909 61.223 62.300 -0.279 0.000 0.855 39 V CB 1.396 33.173 31.823 -0.075 0.000 0.995 39 V HN 0.434 nan 8.190 nan 0.000 0.424 40 F N 2.969 123.013 119.950 0.156 0.000 2.415 40 F HA 0.798 5.324 4.527 -0.002 0.000 0.348 40 F C 0.527 176.383 175.800 0.094 0.000 1.119 40 F CA -0.705 57.364 58.000 0.115 0.000 1.069 40 F CB 1.813 40.862 39.000 0.081 0.000 1.124 40 F HN 0.536 nan 8.300 nan 0.000 0.472 41 A N 2.398 125.357 122.820 0.232 0.000 2.311 41 A HA 0.705 5.024 4.320 -0.002 0.000 0.306 41 A C -0.411 177.253 177.584 0.133 0.000 1.189 41 A CA -0.519 51.609 52.037 0.151 0.000 0.791 41 A CB 1.329 20.395 19.000 0.111 0.000 1.172 41 A HN 0.686 nan 8.150 nan 0.000 0.481 42 T N 0.584 115.201 114.554 0.106 0.000 2.883 42 T HA 0.568 4.917 4.350 -0.002 0.000 0.296 42 T C 1.141 175.875 174.700 0.056 0.000 1.117 42 T CA 0.377 62.522 62.100 0.075 0.000 1.006 42 T CB 1.502 70.402 68.868 0.054 0.000 1.191 42 T HN 0.949 nan 8.240 nan 0.000 0.508 43 G N 1.360 110.180 108.800 0.033 0.000 2.623 43 G HA2 0.109 4.068 3.960 -0.002 0.000 0.214 43 G HA3 0.109 4.068 3.960 -0.002 0.000 0.214 43 G C 0.686 175.591 174.900 0.007 0.000 1.138 43 G CA -0.052 45.051 45.100 0.005 0.000 0.794 43 G HN 0.658 nan 8.290 nan 0.000 0.535 44 R N 0.153 120.658 120.500 0.007 0.000 2.784 44 R HA 0.090 4.429 4.340 -0.002 0.000 0.266 44 R C 0.129 176.443 176.300 0.022 0.000 1.044 44 R CA -0.426 55.679 56.100 0.008 0.000 1.151 44 R CB 0.253 30.521 30.300 -0.053 0.000 1.037 44 R HN 0.262 nan 8.270 nan 0.000 0.478 45 H N 1.210 120.163 119.070 -0.194 0.000 2.690 45 H HA -0.094 4.460 4.556 -0.002 0.000 0.365 45 H C 0.587 175.698 175.328 -0.361 0.000 1.142 45 H CA 0.302 56.105 56.048 -0.408 0.000 1.417 45 H CB 0.617 29.756 29.762 -1.039 0.000 1.446 45 H HN 0.582 nan 8.280 nan 0.000 0.599 46 Y N 3.838 123.872 120.300 -0.444 0.000 2.165 46 Y HA -0.220 4.328 4.550 -0.002 0.000 0.286 46 Y C 2.282 178.023 175.900 -0.265 0.000 1.155 46 Y CA 1.925 59.812 58.100 -0.354 0.000 1.164 46 Y CB -0.284 37.851 38.460 -0.541 0.000 0.978 46 Y HN 0.633 nan 8.280 nan 0.000 0.513 47 I N -0.293 120.178 120.570 -0.165 0.000 2.361 47 I HA -0.278 3.891 4.170 -0.002 0.000 0.251 47 I C 1.761 177.562 176.117 -0.527 0.000 1.133 47 I CA 1.654 62.700 61.300 -0.423 0.000 1.413 47 I CB -0.362 37.319 38.000 -0.530 0.000 1.073 47 I HN 0.139 nan 8.210 nan 0.000 0.424 48 D N 0.181 120.218 120.400 -0.605 0.000 2.363 48 D HA -0.029 4.610 4.640 -0.002 0.000 0.226 48 D C 1.555 177.675 176.300 -0.300 0.000 1.020 48 D CA 0.643 54.385 54.000 -0.430 0.000 0.892 48 D CB 0.387 40.948 40.800 -0.398 0.000 0.900 48 D HN 0.302 nan 8.370 nan 0.000 0.531 49 V N -3.782 115.919 119.914 -0.354 0.000 3.319 49 V HA 0.464 4.583 4.120 -0.002 0.000 0.317 49 V C 1.902 177.782 176.094 -0.357 0.000 1.411 49 V CA 0.297 62.413 62.300 -0.307 0.000 1.112 49 V CB 0.251 31.921 31.823 -0.255 0.000 1.031 49 V HN -0.012 nan 8.190 nan 0.000 0.448 50 G N 0.581 109.148 108.800 -0.388 0.000 2.491 50 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.218 50 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.218 50 G C 1.351 176.107 174.900 -0.239 0.000 1.180 50 G CA 1.372 46.265 45.100 -0.345 0.000 0.774 50 G HN 0.554 nan 8.290 nan 0.000 0.562 51 Q N -0.340 119.340 119.800 -0.200 0.000 2.119 51 Q HA 0.005 4.344 4.340 -0.002 0.000 0.201 51 Q C 2.624 178.535 176.000 -0.148 0.000 0.972 51 Q CA 0.736 56.445 55.803 -0.156 0.000 0.847 51 Q CB -0.145 28.508 28.738 -0.141 0.000 0.903 51 Q HN 0.602 nan 8.270 nan 0.000 0.433 52 I N 0.190 120.660 120.570 -0.166 0.000 2.142 52 I HA -0.306 3.863 4.170 -0.002 0.000 0.240 52 I C 2.715 178.709 176.117 -0.205 0.000 1.078 52 I CA 1.237 62.431 61.300 -0.176 0.000 1.343 52 I CB -0.390 37.498 38.000 -0.186 0.000 1.046 52 I HN 0.206 nan 8.210 nan 0.000 0.405 53 R N 1.075 121.449 120.500 -0.210 0.000 2.091 53 R HA -0.226 4.113 4.340 -0.002 0.000 0.238 53 R C 1.592 177.809 176.300 -0.139 0.000 1.136 53 R CA 2.162 58.157 56.100 -0.175 0.000 0.959 53 R CB -0.296 29.890 30.300 -0.189 0.000 0.856 53 R HN 0.317 nan 8.270 nan 0.000 0.437 54 D N 0.004 120.321 120.400 -0.139 0.000 2.310 54 D HA -0.078 4.561 4.640 -0.002 0.000 0.212 54 D C 0.764 177.003 176.300 -0.101 0.000 0.965 54 D CA 0.773 54.709 54.000 -0.107 0.000 0.879 54 D CB -0.071 40.668 40.800 -0.103 0.000 0.921 54 D HN 0.304 nan 8.370 nan 0.000 0.510 55 N N -0.266 118.362 118.700 -0.120 0.000 2.205 55 N HA 0.120 4.859 4.740 -0.002 0.000 0.201 55 N C 1.802 177.229 175.510 -0.138 0.000 1.128 55 N CA -0.090 52.891 53.050 -0.114 0.000 0.867 55 N CB 0.834 39.259 38.487 -0.104 0.000 0.996 55 N HN 0.193 nan 8.380 nan 0.000 0.503 56 L N 0.235 121.356 121.223 -0.169 0.000 2.046 56 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 56 L C 1.690 178.472 176.870 -0.148 0.000 1.077 56 L CA 1.605 56.321 54.840 -0.207 0.000 0.747 56 L CB -0.495 41.429 42.059 -0.226 0.000 0.896 56 L HN 0.284 nan 8.230 nan 0.000 0.432 57 G N 0.321 109.059 108.800 -0.103 0.000 2.176 57 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.253 57 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.253 57 G C 0.265 175.129 174.900 -0.060 0.000 0.979 57 G CA 0.416 45.469 45.100 -0.079 0.000 0.641 57 G HN 0.478 nan 8.290 nan 0.000 0.530 58 I N -3.060 117.481 120.570 -0.048 0.000 2.934 58 I HA 0.833 5.002 4.170 -0.002 0.000 0.306 58 I C -0.131 176.002 176.117 0.028 0.000 1.110 58 I CA -1.815 59.481 61.300 -0.007 0.000 1.019 58 I CB 1.572 39.566 38.000 -0.009 0.000 1.227 58 I HN -0.138 nan 8.210 nan 0.000 0.434 59 R N 2.887 123.408 120.500 0.035 0.000 2.265 59 R HA 0.638 4.977 4.340 -0.002 0.000 0.314 59 R C -0.892 175.441 176.300 0.055 0.000 1.053 59 R CA -0.428 55.685 56.100 0.022 0.000 0.931 59 R CB 1.102 31.396 30.300 -0.011 0.000 1.024 59 R HN 0.805 nan 8.270 nan 0.000 0.457 60 S N 1.573 117.310 115.700 0.062 0.000 2.570 60 S HA 0.397 4.866 4.470 -0.002 0.000 0.270 60 S C -1.067 173.563 174.600 0.051 0.000 1.149 60 S CA -0.718 57.548 58.200 0.109 0.000 0.837 60 S CB 1.096 64.474 63.200 0.297 0.000 1.124 60 S HN 0.418 nan 8.310 nan 0.000 0.465 64 T N -0.082 114.513 114.554 0.068 0.000 2.910 64 T HA 0.581 4.930 4.350 -0.002 0.000 0.287 64 T C 0.448 175.178 174.700 0.050 0.000 1.050 64 T CA -0.562 61.571 62.100 0.056 0.000 1.011 64 T CB 1.831 70.725 68.868 0.044 0.000 1.195 64 T HN 0.535 nan 8.240 nan 0.000 0.540 65 S N 1.918 117.654 115.700 0.060 0.000 3.549 65 S HA -0.191 4.278 4.470 -0.002 0.000 0.366 65 S C 0.440 175.096 174.600 0.094 0.000 1.012 65 S CA 0.708 58.973 58.200 0.109 0.000 1.141 65 S CB -2.058 61.228 63.200 0.143 0.000 0.910 65 S HN 0.936 nan 8.310 nan 0.000 0.471 66 N N -1.078 117.669 118.700 0.079 0.000 2.735 66 N HA -0.250 4.489 4.740 -0.002 0.000 0.248 66 N C 0.829 176.411 175.510 0.120 0.000 1.083 66 N CA 1.703 54.806 53.050 0.089 0.000 0.703 66 N CB -1.637 36.894 38.487 0.073 0.000 1.005 66 N HN 1.500 nan 8.380 nan 0.000 0.550 67 G N -1.902 106.978 108.800 0.133 0.000 2.176 67 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.232 67 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.232 67 G C 0.966 176.025 174.900 0.265 0.000 0.986 67 G CA 0.823 46.041 45.100 0.197 0.000 0.643 67 G HN 0.958 nan 8.290 nan 0.000 0.522 68 A N -0.608 122.326 122.820 0.190 0.000 2.066 68 A HA 0.406 4.725 4.320 -0.002 0.000 0.218 68 A C 1.455 179.135 177.584 0.161 0.000 1.157 68 A CA 1.320 53.478 52.037 0.202 0.000 0.670 68 A CB 0.020 19.111 19.000 0.150 0.000 0.804 68 A HN 0.336 nan 8.150 nan 0.000 0.453 69 R N -1.355 119.165 120.500 0.033 0.000 2.744 69 R HA 0.648 4.987 4.340 -0.002 0.000 0.279 69 R C -1.796 174.262 176.300 -0.404 0.000 0.977 69 R CA -0.475 55.515 56.100 -0.184 0.000 0.906 69 R CB 1.853 32.097 30.300 -0.092 0.000 1.197 69 R HN -0.031 nan 8.270 nan 0.000 0.463 70 V N 2.725 122.152 119.914 -0.813 0.000 2.638 70 V HA 0.381 4.500 4.120 -0.002 0.000 0.306 70 V C -1.090 174.698 176.094 -0.509 0.000 1.052 70 V CA -0.798 61.108 62.300 -0.657 0.000 0.885 70 V CB 2.095 33.303 31.823 -1.026 0.000 0.999 70 V HN 0.708 nan 8.190 nan 0.000 0.424 71 H N 1.677 120.564 119.070 -0.304 0.000 2.622 71 H HA 0.593 5.148 4.556 -0.002 0.000 0.363 71 H C -0.513 174.781 175.328 -0.057 0.000 1.151 71 H CA -0.796 55.077 56.048 -0.291 0.000 1.184 71 H CB 1.471 30.843 29.762 -0.650 0.000 1.643 71 H HN 0.827 nan 8.280 nan 0.000 0.531 72 D N -0.392 120.024 120.400 0.028 0.000 2.447 72 D HA 0.028 4.667 4.640 -0.002 0.000 0.265 72 D C 1.045 177.283 176.300 -0.103 0.000 1.250 72 D CA -0.347 53.558 54.000 -0.159 0.000 1.046 72 D CB 0.315 41.006 40.800 -0.182 0.000 1.095 72 D HN 0.459 nan 8.370 nan 0.000 0.555 73 S N -1.427 114.157 115.700 -0.195 0.000 2.469 73 S HA -0.155 4.314 4.470 -0.002 0.000 0.238 73 S C 0.706 175.297 174.600 -0.016 0.000 0.998 73 S CA 0.715 58.870 58.200 -0.075 0.000 0.957 73 S CB -0.314 62.827 63.200 -0.098 0.000 0.764 73 S HN 0.484 nan 8.310 nan 0.000 0.514 74 D N 0.964 121.353 120.400 -0.018 0.000 2.340 74 D HA 0.262 4.901 4.640 -0.002 0.000 0.217 74 D C 1.389 177.721 176.300 0.054 0.000 1.081 74 D CA 0.666 54.672 54.000 0.010 0.000 0.842 74 D CB 0.287 41.083 40.800 -0.007 0.000 0.934 74 D HN 0.581 nan 8.370 nan 0.000 0.511 75 G N 1.280 110.141 108.800 0.101 0.000 2.159 75 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.256 75 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.256 75 G C 0.256 175.246 174.900 0.150 0.000 0.977 75 G CA -0.240 44.969 45.100 0.183 0.000 0.652 75 G HN 0.183 nan 8.290 nan 0.000 0.531 76 Q N 0.360 120.183 119.800 0.039 0.000 2.288 76 Q HA 0.273 4.612 4.340 -0.002 0.000 0.258 76 Q C 0.446 176.304 176.000 -0.237 0.000 0.957 76 Q CA -0.128 55.644 55.803 -0.051 0.000 0.919 76 Q CB 1.215 29.928 28.738 -0.042 0.000 1.185 76 Q HN 0.666 nan 8.270 nan 0.000 0.408 77 Q N 3.764 123.305 119.800 -0.431 0.000 2.286 77 Q HA 0.022 4.361 4.340 -0.002 0.000 0.265 77 Q C 0.592 176.339 176.000 -0.422 0.000 1.080 77 Q CA -0.252 55.066 55.803 -0.808 0.000 0.906 77 Q CB 0.483 28.813 28.738 -0.680 0.000 1.227 77 Q HN 0.550 nan 8.270 nan 0.000 0.409 78 I N 4.826 125.151 120.570 -0.408 0.000 2.233 78 I HA -0.078 4.091 4.170 -0.002 0.000 0.243 78 I C 0.807 176.860 176.117 -0.107 0.000 1.093 78 I CA 1.243 62.422 61.300 -0.202 0.000 1.380 78 I CB -0.951 36.960 38.000 -0.148 0.000 1.067 78 I HN 0.544 nan 8.210 nan 0.000 0.413 79 F N -0.751 119.043 119.950 -0.260 0.000 2.645 79 F HA 0.802 5.328 4.527 -0.002 0.000 0.310 79 F C -0.937 174.649 175.800 -0.357 0.000 1.102 79 F CA -2.013 55.805 58.000 -0.304 0.000 0.952 79 F CB 1.308 40.060 39.000 -0.413 0.000 1.326 79 F HN -0.179 nan 8.300 nan 0.000 0.456 80 A N 1.159 124.022 122.820 0.071 0.000 2.457 80 A HA 0.564 4.883 4.320 -0.002 0.000 0.283 80 A C -1.883 175.796 177.584 0.159 0.000 1.166 80 A CA -0.460 51.614 52.037 0.062 0.000 0.740 80 A CB -0.180 18.840 19.000 0.034 0.000 1.181 80 A HN 0.956 nan 8.150 nan 0.000 0.446 81 H N 2.835 122.016 119.070 0.185 0.000 2.724 81 H HA 0.266 4.821 4.556 -0.002 0.000 0.278 81 H C -0.204 175.150 175.328 0.042 0.000 1.159 81 H CA -0.792 55.286 56.048 0.050 0.000 1.254 81 H CB 0.741 30.480 29.762 -0.039 0.000 1.412 81 H HN 0.610 nan 8.280 nan 0.000 0.488 82 N N 2.301 121.087 118.700 0.142 0.000 2.458 82 N HA 0.219 4.958 4.740 -0.002 0.000 0.271 82 N C 0.015 175.536 175.510 0.019 0.000 1.210 82 N CA -0.697 52.403 53.050 0.083 0.000 0.978 82 N CB 1.561 40.093 38.487 0.074 0.000 1.206 82 N HN 0.354 nan 8.380 nan 0.000 0.536 83 L N 0.966 122.183 121.223 -0.010 0.000 2.461 83 L HA 0.035 4.374 4.340 -0.002 0.000 0.272 83 L C 0.294 177.097 176.870 -0.112 0.000 1.197 83 L CA -0.167 54.621 54.840 -0.088 0.000 0.836 83 L CB 0.238 42.223 42.059 -0.124 0.000 1.105 83 L HN 0.309 nan 8.230 nan 0.000 0.477 84 D N 1.706 122.015 120.400 -0.152 0.000 2.472 84 D HA -0.028 4.611 4.640 -0.002 0.000 0.237 84 D C 1.023 177.222 176.300 -0.168 0.000 1.141 84 D CA 0.146 54.062 54.000 -0.141 0.000 0.875 84 D CB 0.704 41.418 40.800 -0.144 0.000 1.192 84 D HN 0.366 nan 8.370 nan 0.000 0.450 85 R N 1.800 122.226 120.500 -0.124 0.000 2.096 85 R HA -0.192 4.147 4.340 -0.002 0.000 0.240 85 R C 1.418 177.613 176.300 -0.174 0.000 1.139 85 R CA 1.891 57.911 56.100 -0.134 0.000 0.952 85 R CB -0.003 30.251 30.300 -0.078 0.000 0.854 85 R HN 0.610 nan 8.270 nan 0.000 0.436 86 D N 0.099 120.421 120.400 -0.130 0.000 2.144 86 D HA -0.194 4.445 4.640 -0.002 0.000 0.199 86 D C 1.975 178.187 176.300 -0.146 0.000 0.984 86 D CA 1.310 55.252 54.000 -0.096 0.000 0.834 86 D CB -0.429 40.356 40.800 -0.026 0.000 0.955 86 D HN 0.417 nan 8.370 nan 0.000 0.465 87 I N 1.200 121.602 120.570 -0.279 0.000 2.233 87 I HA -0.153 4.016 4.170 -0.002 0.000 0.243 87 I C 2.866 178.677 176.117 -0.510 0.000 1.093 87 I CA 0.948 61.921 61.300 -0.545 0.000 1.380 87 I CB -0.408 37.078 38.000 -0.858 0.000 1.067 87 I HN 0.005 nan 8.210 nan 0.000 0.413 88 A N 1.149 123.681 122.820 -0.481 0.000 1.883 88 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 88 A C 2.577 179.472 177.584 -1.149 0.000 1.186 88 A CA 2.057 53.685 52.037 -0.681 0.000 0.624 88 A CB -0.886 17.780 19.000 -0.557 0.000 0.822 88 A HN 0.434 nan 8.150 nan 0.000 0.444 89 A N -0.076 122.283 122.820 -0.769 0.000 1.908 89 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 89 A C 1.787 179.225 177.584 -0.243 0.000 1.181 89 A CA 2.013 53.724 52.037 -0.543 0.000 0.627 89 A CB -0.589 18.282 19.000 -0.215 0.000 0.818 89 A HN 0.493 nan 8.150 nan 0.000 0.445 90 D N -0.069 120.266 120.400 -0.107 0.000 2.123 90 D HA -0.063 4.576 4.640 -0.002 0.000 0.200 90 D C 1.946 178.356 176.300 0.183 0.000 0.976 90 D CA 0.871 54.942 54.000 0.118 0.000 0.831 90 D CB -0.372 40.630 40.800 0.338 0.000 0.974 90 D HN 0.441 nan 8.370 nan 0.000 0.469 91 L N 0.175 121.448 121.223 0.084 0.000 2.131 91 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 91 L C 2.243 179.354 176.870 0.402 0.000 1.092 91 L CA 0.564 55.561 54.840 0.262 0.000 0.759 91 L CB -0.339 41.782 42.059 0.104 0.000 0.903 91 L HN -0.030 nan 8.230 nan 0.000 0.435 92 F N 0.114 120.147 119.950 0.138 0.000 2.269 92 F HA -0.162 4.364 4.527 -0.002 0.000 0.301 92 F C 2.267 178.232 175.800 0.274 0.000 1.082 92 F CA 0.970 59.067 58.000 0.161 0.000 1.360 92 F CB -0.332 38.691 39.000 0.039 0.000 1.041 92 F HN 0.157 nan 8.300 nan 0.000 0.512 93 E N -1.224 119.212 120.200 0.393 0.000 2.641 93 E HA 0.133 4.482 4.350 -0.002 0.000 0.224 93 E C 2.136 178.860 176.600 0.207 0.000 0.951 93 E CA -0.030 56.532 56.400 0.270 0.000 1.102 93 E CB -0.237 29.591 29.700 0.214 0.000 1.091 93 E HN 0.337 nan 8.360 nan 0.000 0.507 94 I N 1.501 122.214 120.570 0.237 0.000 2.248 94 I HA -0.205 3.964 4.170 -0.002 0.000 0.248 94 I C 1.143 177.306 176.117 0.077 0.000 1.107 94 I CA 1.373 62.762 61.300 0.148 0.000 1.373 94 I CB 0.454 38.552 38.000 0.164 0.000 1.055 94 I HN -0.085 nan 8.210 nan 0.000 0.418 95 V N -2.209 117.774 119.914 0.115 0.000 2.778 95 V HA 0.337 4.456 4.120 -0.002 0.000 0.356 95 V C 1.344 177.499 176.094 0.101 0.000 1.283 95 V CA -0.496 61.846 62.300 0.071 0.000 1.247 95 V CB 0.099 31.926 31.823 0.008 0.000 1.408 95 V HN 0.226 nan 8.190 nan 0.000 0.620 96 R N 2.225 122.782 120.500 0.095 0.000 2.091 96 R HA -0.079 4.260 4.340 -0.002 0.000 0.238 96 R C 1.430 177.746 176.300 0.028 0.000 1.136 96 R CA 2.677 58.810 56.100 0.056 0.000 0.959 96 R CB -0.297 30.032 30.300 0.049 0.000 0.856 96 R HN 0.734 nan 8.270 nan 0.000 0.437 97 N N 0.096 118.815 118.700 0.032 0.000 2.314 97 N HA -0.014 4.725 4.740 -0.002 0.000 0.200 97 N C -0.861 174.667 175.510 0.030 0.000 1.135 97 N CA -0.045 53.017 53.050 0.022 0.000 0.835 97 N CB 0.389 38.887 38.487 0.019 0.000 0.989 97 N HN 0.119 nan 8.380 nan 0.000 0.478 98 D N 1.381 121.810 120.400 0.048 0.000 2.411 98 D HA 0.085 4.724 4.640 -0.002 0.000 0.225 98 D C -1.464 174.864 176.300 0.046 0.000 1.156 98 D CA -2.252 51.788 54.000 0.068 0.000 0.874 98 D CB 1.283 42.157 40.800 0.124 0.000 1.034 98 D HN 0.115 nan 8.370 nan 0.000 0.502 99 P HA -0.105 nan 4.420 nan 0.000 0.225 99 P C 0.752 178.049 177.300 -0.006 0.000 1.148 99 P CA 0.750 63.849 63.100 -0.001 0.000 0.779 99 P CB 0.517 32.210 31.700 -0.012 0.000 0.780 100 K N -0.728 119.656 120.400 -0.026 0.000 2.305 100 K HA 0.123 4.442 4.320 -0.002 0.000 0.199 100 K C 1.033 177.664 176.600 0.053 0.000 1.047 100 K CA 0.458 56.713 56.287 -0.053 0.000 0.976 100 K CB 0.063 32.389 32.500 -0.289 0.000 0.765 100 K HN 0.241 nan 8.250 nan 0.000 0.474 101 I N 1.310 121.944 120.570 0.107 0.000 2.441 101 I HA 0.171 4.340 4.170 -0.002 0.000 0.295 101 I C -0.559 175.631 176.117 0.122 0.000 0.994 101 I CA -1.080 60.317 61.300 0.162 0.000 1.144 101 I CB 2.095 40.223 38.000 0.213 0.000 1.314 101 I HN -0.310 nan 8.210 nan 0.000 0.445 102 V N 4.467 124.450 119.914 0.115 0.000 2.398 102 V HA 0.303 4.422 4.120 -0.002 0.000 0.286 102 V C 0.130 176.252 176.094 0.046 0.000 1.026 102 V CA -0.437 61.887 62.300 0.040 0.000 0.868 102 V CB 1.733 33.547 31.823 -0.015 0.000 0.982 102 V HN 0.731 nan 8.190 nan 0.000 0.443 103 T N 5.502 120.062 114.554 0.011 0.000 2.743 103 T HA 0.359 4.708 4.350 -0.002 0.000 0.293 103 T C -0.091 174.490 174.700 -0.199 0.000 0.945 103 T CA -0.383 61.678 62.100 -0.067 0.000 1.030 103 T CB 0.056 69.006 68.868 0.138 0.000 0.912 103 T HN 0.644 nan 8.240 nan 0.000 0.483 104 N N 1.998 120.386 118.700 -0.520 0.000 2.370 104 N HA 0.619 5.358 4.740 -0.002 0.000 0.303 104 N C -1.249 173.927 175.510 -0.556 0.000 1.103 104 N CA -0.566 52.099 53.050 -0.642 0.000 0.848 104 N CB 2.539 40.113 38.487 -1.522 0.000 1.235 104 N HN 0.242 nan 8.380 nan 0.000 0.496 105 V N 2.345 122.194 119.914 -0.107 0.000 2.638 105 V HA 0.299 4.418 4.120 -0.002 0.000 0.306 105 V C -1.312 175.067 176.094 0.475 0.000 1.052 105 V CA -0.744 61.605 62.300 0.082 0.000 0.885 105 V CB 1.588 33.359 31.823 -0.086 0.000 0.999 105 V HN 0.523 nan 8.190 nan 0.000 0.424 106 Y N 3.862 124.406 120.300 0.407 0.000 2.504 106 Y HA 0.509 5.058 4.550 -0.002 0.000 0.339 106 Y C 0.515 176.637 175.900 0.370 0.000 0.974 106 Y CA -1.009 57.372 58.100 0.468 0.000 1.232 106 Y CB 0.929 39.692 38.460 0.505 0.000 1.108 106 Y HN 0.534 nan 8.280 nan 0.000 0.509 107 R N 4.020 124.838 120.500 0.530 0.000 2.239 107 R HA 0.244 4.583 4.340 -0.002 0.000 0.332 107 R C 0.095 176.610 176.300 0.359 0.000 0.988 107 R CA -0.006 56.317 56.100 0.372 0.000 0.859 107 R CB 0.293 30.764 30.300 0.285 0.000 1.148 107 R HN 0.765 nan 8.270 nan 0.000 0.482 108 E N 2.117 122.496 120.200 0.299 0.000 3.289 108 E HA -0.306 4.043 4.350 -0.002 0.000 0.386 108 E C -0.240 176.602 176.600 0.405 0.000 1.526 108 E CA 1.707 58.268 56.400 0.267 0.000 1.519 108 E CB -0.681 29.140 29.700 0.202 0.000 1.657 108 E HN 0.727 nan 8.360 nan 0.000 0.479 109 D N 2.696 123.299 120.400 0.337 0.000 2.342 109 D HA 0.157 4.796 4.640 -0.002 0.000 0.221 109 D C -0.065 176.370 176.300 0.225 0.000 1.101 109 D CA 0.397 54.599 54.000 0.337 0.000 0.837 109 D CB 0.103 41.040 40.800 0.229 0.000 0.938 109 D HN 0.163 nan 8.370 nan 0.000 0.508 110 E N -0.189 120.167 120.200 0.260 0.000 2.244 110 E HA 0.354 4.703 4.350 -0.002 0.000 0.266 110 E C -0.975 175.761 176.600 0.226 0.000 0.914 110 E CA -0.991 55.489 56.400 0.133 0.000 0.794 110 E CB 2.107 31.852 29.700 0.075 0.000 1.210 110 E HN -0.012 nan 8.360 nan 0.000 0.414 111 W N 3.608 124.740 121.300 -0.280 0.000 2.471 111 W HA 0.396 5.055 4.660 -0.001 0.000 0.318 111 W C -1.823 174.541 176.519 -0.258 0.000 1.034 111 W CA -0.804 56.482 57.345 -0.099 0.000 1.224 111 W CB 0.173 29.397 29.460 -0.393 0.000 1.335 111 W HN 0.486 nan 8.180 nan 0.000 0.452 115 R N -0.505 119.759 120.500 -0.392 0.000 2.690 115 R HA 0.369 4.708 4.340 -0.002 0.000 0.269 115 R C -1.354 174.719 176.300 -0.377 0.000 1.037 115 R CA -0.674 55.217 56.100 -0.348 0.000 0.877 115 R CB 0.579 30.762 30.300 -0.196 0.000 1.255 115 R HN -0.052 nan 8.270 nan 0.000 0.467 116 H N 1.960 120.895 119.070 -0.226 0.000 3.064 116 H HA 0.068 4.623 4.556 -0.002 0.000 0.329 116 H C 0.368 175.591 175.328 -0.174 0.000 1.020 116 H CA 0.551 56.458 56.048 -0.235 0.000 1.402 116 H CB 0.592 30.298 29.762 -0.094 0.000 1.379 116 H HN 0.258 nan 8.280 nan 0.000 0.594 124 F N 1.137 121.173 119.950 0.143 0.000 2.293 124 F HA 0.260 4.786 4.527 -0.002 0.000 0.300 124 F C 1.528 177.302 175.800 -0.043 0.000 1.086 124 F CA 1.441 59.464 58.000 0.038 0.000 1.375 124 F CB -0.859 38.195 39.000 0.090 0.000 1.045 124 F HN -0.047 nan 8.300 nan 0.000 0.516 125 K N 0.532 120.736 120.400 -0.326 0.000 2.397 125 K HA 0.141 4.460 4.320 -0.002 0.000 0.202 125 K C 0.017 176.508 176.600 -0.181 0.000 1.022 125 K CA -0.150 56.036 56.287 -0.169 0.000 1.141 125 K CB 0.122 32.472 32.500 -0.251 0.000 0.857 125 K HN 0.309 nan 8.250 nan 0.000 0.514 126 E N 0.501 120.566 120.200 -0.225 0.000 2.374 126 E HA 0.195 4.544 4.350 -0.002 0.000 0.260 126 E C -0.422 176.073 176.600 -0.175 0.000 1.101 126 E CA -0.475 55.796 56.400 -0.216 0.000 0.907 126 E CB 1.032 30.559 29.700 -0.288 0.000 1.014 126 E HN 0.212 nan 8.360 nan 0.000 0.427 127 A N 1.600 124.327 122.820 -0.155 0.000 2.445 127 A HA 0.134 4.453 4.320 -0.002 0.000 0.242 127 A C -0.048 177.493 177.584 -0.071 0.000 1.075 127 A CA -0.491 51.477 52.037 -0.115 0.000 0.777 127 A CB 0.386 19.301 19.000 -0.143 0.000 1.013 127 A HN 0.381 nan 8.150 nan 0.000 0.493 128 V N 2.745 122.638 119.914 -0.034 0.000 2.403 128 V HA 0.151 4.270 4.120 -0.002 0.000 0.265 128 V C -0.505 175.661 176.094 0.120 0.000 1.034 128 V CA 0.758 63.061 62.300 0.006 0.000 1.036 128 V CB -0.919 30.897 31.823 -0.012 0.000 1.032 128 V HN 0.622 nan 8.190 nan 0.000 0.478 129 F N 6.352 126.274 119.950 -0.048 0.000 2.771 129 F HA 0.547 5.073 4.527 -0.002 0.000 0.365 129 F C -0.041 175.879 175.800 0.200 0.000 1.169 129 F CA -0.898 57.106 58.000 0.007 0.000 1.093 129 F CB 0.862 39.819 39.000 -0.072 0.000 1.363 129 F HN 0.436 nan 8.300 nan 0.000 0.496 130 N N 3.359 121.984 118.700 -0.125 0.000 2.483 130 N HA 0.326 5.065 4.740 -0.002 0.000 0.285 130 N C -1.083 174.144 175.510 -0.470 0.000 1.210 130 N CA -0.371 52.535 53.050 -0.241 0.000 0.931 130 N CB 1.490 39.775 38.487 -0.337 0.000 1.220 130 N HN 0.503 nan 8.380 nan 0.000 0.542 131 Y N -1.281 118.525 120.300 -0.823 0.000 2.403 131 Y HA 0.589 5.138 4.550 -0.002 0.000 0.323 131 Y C -0.046 175.442 175.900 -0.687 0.000 1.226 131 Y CA -0.735 56.661 58.100 -1.173 0.000 1.235 131 Y CB 0.846 38.206 38.460 -1.833 0.000 1.248 131 Y HN 0.112 nan 8.280 nan 0.000 0.489 132 K N 2.660 122.781 120.400 -0.466 0.000 2.203 132 K HA 0.544 4.863 4.320 -0.002 0.000 0.251 132 K C -1.080 175.494 176.600 -0.044 0.000 0.944 132 K CA -0.827 55.289 56.287 -0.285 0.000 0.829 132 K CB 2.015 34.255 32.500 -0.433 0.000 1.125 132 K HN 0.686 nan 8.250 nan 0.000 0.430 133 L N 2.663 123.895 121.223 0.016 0.000 2.399 133 L HA 0.401 4.740 4.340 -0.002 0.000 0.266 133 L C -0.562 176.394 176.870 0.142 0.000 1.114 133 L CA -0.744 54.084 54.840 -0.020 0.000 0.804 133 L CB 0.295 42.258 42.059 -0.159 0.000 1.146 133 L HN 0.616 nan 8.230 nan 0.000 0.451 134 Y N -0.738 119.538 120.300 -0.041 0.000 2.457 134 Y HA 0.585 5.133 4.550 -0.002 0.000 0.343 134 Y C -0.774 175.078 175.900 -0.081 0.000 0.994 134 Y CA -1.159 56.904 58.100 -0.062 0.000 1.031 134 Y CB 1.173 39.539 38.460 -0.158 0.000 1.246 134 Y HN 0.376 nan 8.280 nan 0.000 0.449 135 E N 3.771 123.967 120.200 -0.006 0.000 2.250 135 E HA 0.357 4.706 4.350 -0.002 0.000 0.269 135 E C -2.692 173.940 176.600 0.054 0.000 1.018 135 E CA -2.431 53.938 56.400 -0.051 0.000 0.873 135 E CB 1.013 30.701 29.700 -0.020 0.000 1.134 135 E HN 0.508 nan 8.360 nan 0.000 0.403 136 P HA -0.037 nan 4.420 nan 0.000 0.258 136 P C 0.670 178.036 177.300 0.111 0.000 1.172 136 P CA 1.308 64.470 63.100 0.104 0.000 0.762 136 P CB 0.164 31.902 31.700 0.063 0.000 0.764 137 G N 3.244 112.134 108.800 0.151 0.000 2.225 137 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.254 137 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.254 137 G C 0.772 175.718 174.900 0.076 0.000 0.988 137 G CA 0.440 45.607 45.100 0.111 0.000 0.625 137 G HN 0.641 nan 8.290 nan 0.000 0.527 138 E N -0.308 119.936 120.200 0.073 0.000 2.476 138 E HA 0.429 4.778 4.350 -0.002 0.000 0.191 138 E C 0.657 177.213 176.600 -0.073 0.000 1.064 138 E CA -0.347 56.067 56.400 0.023 0.000 0.866 138 E CB 0.189 29.912 29.700 0.039 0.000 0.952 138 E HN 0.503 nan 8.360 nan 0.000 0.492 139 L N 1.894 123.024 121.223 -0.156 0.000 2.313 139 L HA 0.366 4.705 4.340 -0.002 0.000 0.283 139 L C -1.086 175.687 176.870 -0.161 0.000 1.013 139 L CA -0.723 53.852 54.840 -0.442 0.000 0.816 139 L CB 1.817 43.180 42.059 -1.159 0.000 1.236 139 L HN -0.066 nan 8.230 nan 0.000 0.419 140 D N 6.224 126.541 120.400 -0.138 0.000 2.417 140 D HA 0.219 4.858 4.640 -0.002 0.000 0.250 140 D C -1.826 174.577 176.300 0.172 0.000 1.166 140 D CA -1.114 52.898 54.000 0.020 0.000 0.881 140 D CB 1.242 42.037 40.800 -0.008 0.000 1.164 140 D HN 0.398 nan 8.370 nan 0.000 0.467 141 P HA 0.016 nan 4.420 nan 0.000 0.255 141 P C -0.623 176.694 177.300 0.029 0.000 1.357 141 P CA 0.235 63.387 63.100 0.087 0.000 0.839 141 P CB 0.205 31.800 31.700 -0.174 0.000 1.356 142 Q N -0.524 119.313 119.800 0.063 0.000 2.266 142 Q HA 0.526 4.865 4.340 -0.002 0.000 0.261 142 Q C 0.679 176.729 176.000 0.083 0.000 0.985 142 Q CA -0.441 55.391 55.803 0.048 0.000 0.873 142 Q CB 1.349 30.107 28.738 0.033 0.000 1.306 142 Q HN 0.144 nan 8.270 nan 0.000 0.447 143 G N 1.869 110.718 108.800 0.082 0.000 2.137 143 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.237 143 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.237 143 G C -0.115 174.876 174.900 0.151 0.000 1.002 143 G CA -0.471 44.696 45.100 0.111 0.000 0.702 143 G HN 0.451 nan 8.290 nan 0.000 0.515 144 I N 2.507 123.161 120.570 0.140 0.000 2.294 144 I HA 0.213 4.382 4.170 -0.002 0.000 0.295 144 I C 1.794 178.009 176.117 0.162 0.000 1.098 144 I CA 0.484 61.893 61.300 0.182 0.000 1.277 144 I CB 0.248 38.351 38.000 0.171 0.000 1.434 144 I HN 0.282 nan 8.210 nan 0.000 0.498 145 S N 5.862 121.692 115.700 0.216 0.000 2.387 145 S HA -0.033 4.436 4.470 -0.002 0.000 0.226 145 S C 0.630 175.338 174.600 0.179 0.000 1.026 145 S CA 0.399 58.714 58.200 0.192 0.000 0.972 145 S CB 0.042 63.366 63.200 0.207 0.000 0.814 145 S HN 0.769 nan 8.310 nan 0.000 0.477 146 K N -0.871 119.659 120.400 0.216 0.000 2.610 146 K HA 0.624 4.943 4.320 -0.002 0.000 0.278 146 K C -2.079 174.613 176.600 0.153 0.000 0.964 146 K CA -1.042 55.337 56.287 0.152 0.000 0.859 146 K CB 1.580 34.153 32.500 0.121 0.000 1.434 146 K HN -0.068 nan 8.250 nan 0.000 0.410 147 V N 2.307 122.267 119.914 0.076 0.000 2.495 147 V HA 0.658 4.777 4.120 -0.002 0.000 0.298 147 V C -1.120 174.896 176.094 -0.129 0.000 1.031 147 V CA -0.626 61.636 62.300 -0.063 0.000 0.871 147 V CB 0.867 32.632 31.823 -0.098 0.000 0.988 147 V HN 0.715 nan 8.190 nan 0.000 0.432 148 F N 2.396 122.061 119.950 -0.476 0.000 2.556 148 F HA 0.830 5.356 4.527 -0.001 0.000 0.314 148 F C -1.344 174.156 175.800 -0.500 0.000 1.106 148 F CA -1.759 55.992 58.000 -0.415 0.000 0.911 148 F CB 1.179 40.042 39.000 -0.227 0.000 1.190 148 F HN 0.247 nan 8.300 nan 0.000 0.448 149 F N 1.525 121.555 119.950 0.133 0.000 2.385 149 F HA 0.546 5.072 4.527 -0.002 0.000 0.360 149 F C 0.426 176.307 175.800 0.135 0.000 1.122 149 F CA -0.851 57.194 58.000 0.076 0.000 1.090 149 F CB 1.830 40.861 39.000 0.052 0.000 1.150 149 F HN 0.682 nan 8.300 nan 0.000 0.472 150 T N 0.013 114.716 114.554 0.248 0.000 2.795 150 T HA 0.602 4.951 4.350 -0.002 0.000 0.282 150 T C -0.771 174.061 174.700 0.219 0.000 0.980 150 T CA -0.771 61.476 62.100 0.245 0.000 1.012 150 T CB 1.357 70.362 68.868 0.227 0.000 0.936 150 T HN 0.803 nan 8.240 nan 0.000 0.457 151 C N 3.278 122.714 119.300 0.227 0.000 2.871 151 C HA 0.400 4.859 4.460 -0.002 0.000 0.378 151 C C 1.165 176.269 174.990 0.190 0.000 1.052 151 C CA -0.476 58.662 59.018 0.199 0.000 1.250 151 C CB 0.669 28.554 27.740 0.242 0.000 1.689 151 C HN 1.104 nan 8.230 nan 0.000 0.506 152 E N 1.247 121.531 120.200 0.140 0.000 2.153 152 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 152 E C 0.165 176.849 176.600 0.140 0.000 0.988 152 E CA 0.989 57.465 56.400 0.126 0.000 0.811 152 E CB 0.160 29.912 29.700 0.086 0.000 0.746 152 E HN 0.682 nan 8.360 nan 0.000 0.466 153 D N -0.378 120.104 120.400 0.137 0.000 2.422 153 D HA -0.022 4.617 4.640 -0.002 0.000 0.227 153 D C 0.654 177.081 176.300 0.212 0.000 1.190 153 D CA -0.038 54.050 54.000 0.147 0.000 0.905 153 D CB 0.537 41.392 40.800 0.092 0.000 1.034 153 D HN 0.068 nan 8.370 nan 0.000 0.507 154 H N 3.359 122.505 119.070 0.128 0.000 2.319 154 H HA -0.151 4.404 4.556 -0.002 0.000 0.299 154 H C 1.079 176.485 175.328 0.129 0.000 1.092 154 H CA 2.229 58.350 56.048 0.122 0.000 1.302 154 H CB 0.484 30.256 29.762 0.017 0.000 1.373 154 H HN 0.358 nan 8.280 nan 0.000 0.497 155 E N -0.935 119.238 120.200 -0.044 0.000 2.209 155 E HA -0.175 4.174 4.350 -0.002 0.000 0.196 155 E C 1.996 178.586 176.600 -0.016 0.000 0.993 155 E CA 1.331 57.682 56.400 -0.082 0.000 0.819 155 E CB -0.328 29.390 29.700 0.030 0.000 0.745 155 E HN 0.681 nan 8.360 nan 0.000 0.477 156 H N -0.475 118.580 119.070 -0.025 0.000 2.462 156 H HA 0.091 4.646 4.556 -0.002 0.000 0.292 156 H C 1.542 176.870 175.328 -0.001 0.000 1.049 156 H CA 0.994 57.041 56.048 -0.003 0.000 1.334 156 H CB 0.079 29.854 29.762 0.022 0.000 1.404 156 H HN 0.117 nan 8.280 nan 0.000 0.544 157 L N -0.471 120.769 121.223 0.029 0.000 2.240 157 L HA -0.057 4.282 4.340 -0.002 0.000 0.211 157 L C 2.095 178.987 176.870 0.037 0.000 1.106 157 L CA 0.293 55.159 54.840 0.043 0.000 0.793 157 L CB -0.191 42.032 42.059 0.274 0.000 0.927 157 L HN 0.297 nan 8.230 nan 0.000 0.446 158 L N 0.256 121.492 121.223 0.022 0.000 2.013 158 L HA -0.191 4.148 4.340 -0.002 0.000 0.212 158 L C -0.183 176.677 176.870 -0.018 0.000 1.073 158 L CA 1.681 56.546 54.840 0.042 0.000 0.753 158 L CB -1.780 40.241 42.059 -0.063 0.000 0.890 158 L HN 0.258 nan 8.230 nan 0.000 0.432 159 P HA -0.151 nan 4.420 nan 0.000 0.221 159 P C 1.661 178.883 177.300 -0.130 0.000 1.150 159 P CA 0.853 63.892 63.100 -0.102 0.000 0.800 159 P CB 0.077 31.701 31.700 -0.128 0.000 0.787 160 L N 0.402 121.519 121.223 -0.177 0.000 2.093 160 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 160 L C 2.254 179.026 176.870 -0.163 0.000 1.085 160 L CA 1.836 56.547 54.840 -0.216 0.000 0.755 160 L CB -1.203 40.670 42.059 -0.311 0.000 0.904 160 L HN -0.072 nan 8.230 nan 0.000 0.435 161 E N -1.252 118.879 120.200 -0.115 0.000 2.051 161 E HA -0.259 4.090 4.350 -0.002 0.000 0.192 161 E C 2.070 178.655 176.600 -0.023 0.000 0.991 161 E CA 1.163 57.522 56.400 -0.068 0.000 0.799 161 E CB -0.062 29.636 29.700 -0.003 0.000 0.748 161 E HN 0.530 nan 8.360 nan 0.000 0.449 162 Q N 0.432 120.218 119.800 -0.024 0.000 2.050 162 Q HA -0.057 4.282 4.340 -0.002 0.000 0.202 162 Q C 1.043 177.012 176.000 -0.052 0.000 0.980 162 Q CA 1.059 56.847 55.803 -0.024 0.000 0.840 162 Q CB -0.439 28.284 28.738 -0.026 0.000 0.898 162 Q HN 0.296 nan 8.270 nan 0.000 0.424 166 A N 1.414 124.211 122.820 -0.038 0.000 1.930 166 A HA -0.041 4.278 4.320 -0.002 0.000 0.217 166 A C 2.110 179.614 177.584 -0.133 0.000 1.175 166 A CA 1.709 53.704 52.037 -0.070 0.000 0.627 166 A CB -0.330 18.621 19.000 -0.083 0.000 0.815 166 A HN 0.266 nan 8.150 nan 0.000 0.443 167 R N -1.803 118.545 120.500 -0.253 0.000 2.075 167 R HA -0.118 4.221 4.340 -0.002 0.000 0.232 167 R C 1.472 177.489 176.300 -0.472 0.000 1.126 167 R CA 1.715 57.502 56.100 -0.521 0.000 0.963 167 R CB -0.141 29.565 30.300 -0.990 0.000 0.858 167 R HN 0.708 nan 8.270 nan 0.000 0.435 168 W N -0.480 120.809 121.300 -0.019 0.000 2.873 168 W HA 0.343 5.002 4.660 -0.002 0.000 0.282 168 W C 1.129 177.638 176.519 -0.017 0.000 1.118 168 W CA 0.505 57.839 57.345 -0.018 0.000 1.480 168 W CB -0.186 29.264 29.460 -0.016 0.000 0.954 168 W HN 0.425 nan 8.180 nan 0.000 0.591 169 G N 2.412 111.318 108.800 0.176 0.000 2.622 169 G HA2 -0.417 3.542 3.960 -0.002 0.000 0.307 169 G HA3 -0.417 3.542 3.960 -0.002 0.000 0.307 169 G C 0.753 175.711 174.900 0.096 0.000 1.226 169 G CA 1.241 46.403 45.100 0.103 0.000 0.997 169 G HN 0.121 nan 8.290 nan 0.000 0.551 170 D N 0.820 121.256 120.400 0.061 0.000 2.228 170 D HA -0.056 4.583 4.640 -0.002 0.000 0.203 170 D C 2.567 178.876 176.300 0.015 0.000 0.988 170 D CA 1.197 55.215 54.000 0.030 0.000 0.864 170 D CB -0.203 40.605 40.800 0.013 0.000 0.928 170 D HN 0.529 nan 8.370 nan 0.000 0.469 171 R N -0.003 120.523 120.500 0.044 0.000 2.280 171 R HA 0.015 4.354 4.340 -0.002 0.000 0.207 171 R C 0.658 176.926 176.300 -0.053 0.000 1.043 171 R CA 0.335 56.432 56.100 -0.005 0.000 1.006 171 R CB 0.183 30.497 30.300 0.022 0.000 0.885 171 R HN 0.168 nan 8.270 nan 0.000 0.467 172 V N -2.007 117.909 119.914 0.004 0.000 3.040 172 V HA 0.464 4.583 4.120 -0.002 0.000 0.312 172 V C -1.109 174.996 176.094 0.018 0.000 1.115 172 V CA -1.471 60.819 62.300 -0.017 0.000 0.998 172 V CB 2.216 34.045 31.823 0.010 0.000 1.042 172 V HN -0.095 nan 8.190 nan 0.000 0.433 173 N N 1.847 120.555 118.700 0.013 0.000 2.518 173 N HA 0.509 5.248 4.740 -0.002 0.000 0.254 173 N C -1.163 174.381 175.510 0.056 0.000 0.979 173 N CA -0.350 52.723 53.050 0.037 0.000 0.930 173 N CB 1.512 40.016 38.487 0.029 0.000 1.152 173 N HN 0.707 nan 8.380 nan 0.000 0.505 174 V N 2.505 122.461 119.914 0.070 0.000 2.383 174 V HA 0.543 4.662 4.120 -0.002 0.000 0.275 174 V C -0.095 176.031 176.094 0.054 0.000 1.036 174 V CA -0.355 61.983 62.300 0.063 0.000 0.889 174 V CB 0.834 32.698 31.823 0.068 0.000 0.985 174 V HN 0.704 nan 8.190 nan 0.000 0.459 175 S N 4.001 119.722 115.700 0.035 0.000 2.540 175 S HA 0.674 5.143 4.470 -0.002 0.000 0.275 175 S C -0.789 173.829 174.600 0.030 0.000 1.123 175 S CA -0.505 57.736 58.200 0.068 0.000 0.907 175 S CB 1.429 64.687 63.200 0.096 0.000 1.081 175 S HN 0.421 nan 8.310 nan 0.000 0.476 176 F N 2.215 122.206 119.950 0.068 0.000 2.418 176 F HA 0.257 4.783 4.527 -0.002 0.000 0.341 176 F C 1.828 177.627 175.800 -0.001 0.000 1.120 176 F CA 0.286 58.314 58.000 0.047 0.000 1.232 176 F CB 1.178 40.193 39.000 0.025 0.000 1.175 176 F HN 0.742 nan 8.300 nan 0.000 0.569 177 S N -0.251 115.562 115.700 0.189 0.000 2.583 177 S HA 0.117 4.586 4.470 -0.002 0.000 0.203 177 S C 0.808 175.440 174.600 0.053 0.000 0.952 177 S CA 0.411 58.669 58.200 0.097 0.000 0.887 177 S CB -0.455 62.778 63.200 0.056 0.000 0.857 177 S HN 0.646 nan 8.310 nan 0.000 0.611 178 T N -0.243 114.377 114.554 0.109 0.000 2.849 178 T HA 0.540 4.889 4.350 -0.002 0.000 0.276 178 T C 1.230 175.968 174.700 0.063 0.000 0.971 178 T CA -0.757 61.402 62.100 0.099 0.000 0.949 178 T CB 0.261 69.230 68.868 0.168 0.000 1.093 178 T HN 0.204 nan 8.240 nan 0.000 0.545 179 L N 0.577 121.800 121.223 0.001 0.000 2.275 179 L HA 0.011 4.350 4.340 -0.002 0.000 0.215 179 L C 2.589 179.658 176.870 0.332 0.000 1.119 179 L CA 1.491 56.273 54.840 -0.097 0.000 0.790 179 L CB -0.732 41.153 42.059 -0.289 0.000 0.919 179 L HN 0.976 nan 8.230 nan 0.000 0.443 180 T N -5.304 109.429 114.554 0.298 0.000 3.105 180 T HA 0.092 4.441 4.350 -0.002 0.000 0.253 180 T C 0.281 175.182 174.700 0.335 0.000 1.047 180 T CA -0.375 61.916 62.100 0.318 0.000 0.944 180 T CB -0.251 68.751 68.868 0.224 0.000 1.016 180 T HN 0.199 nan 8.240 nan 0.000 0.544 181 C N 2.044 121.565 119.300 0.368 0.000 2.407 181 C HA 0.741 5.199 4.460 -0.002 0.000 0.328 181 C C -0.778 174.349 174.990 0.228 0.000 1.137 181 C CA -1.296 57.901 59.018 0.297 0.000 1.390 181 C CB -0.428 27.445 27.740 0.222 0.000 1.989 181 C HN 0.629 nan 8.230 nan 0.000 0.432 182 L N 6.625 127.918 121.223 0.116 0.000 2.257 182 L HA 0.577 4.916 4.340 -0.002 0.000 0.290 182 L C -0.032 176.893 176.870 0.092 0.000 1.044 182 L CA 0.711 55.441 54.840 -0.183 0.000 0.810 182 L CB 0.765 42.612 42.059 -0.354 0.000 1.193 182 L HN 0.683 nan 8.230 nan 0.000 0.425 183 E N 3.944 124.163 120.200 0.031 0.000 2.202 183 E HA 0.667 5.016 4.350 -0.002 0.000 0.272 183 E C -1.017 175.638 176.600 0.092 0.000 0.951 183 E CA -0.879 55.573 56.400 0.087 0.000 0.813 183 E CB 2.494 32.208 29.700 0.024 0.000 1.151 183 E HN 0.406 nan 8.360 nan 0.000 0.398 187 G N -0.266 108.478 108.800 -0.092 0.000 2.340 187 G HA2 0.529 4.488 3.960 -0.002 0.000 0.245 187 G HA3 0.529 4.488 3.960 -0.002 0.000 0.245 187 G C 1.340 176.140 174.900 -0.167 0.000 1.294 187 G CA 1.122 46.162 45.100 -0.099 0.000 0.896 187 G HN 2.592 nan 8.290 nan 0.000 0.522 188 G N 0.220 108.867 108.800 -0.256 0.000 2.175 188 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.244 188 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.244 188 G C 0.193 174.807 174.900 -0.476 0.000 0.982 188 G CA 0.256 45.071 45.100 -0.474 0.000 0.641 188 G HN 1.306 nan 8.290 nan 0.000 0.527 189 V N 1.776 121.555 119.914 -0.225 0.000 2.370 189 V HA 0.807 4.926 4.120 -0.002 0.000 0.283 189 V C 0.432 176.556 176.094 0.050 0.000 1.023 189 V CA 0.324 62.602 62.300 -0.036 0.000 0.857 189 V CB 1.301 33.150 31.823 0.044 0.000 0.985 189 V HN 1.334 nan 8.190 nan 0.000 0.443 190 S N 3.752 119.560 115.700 0.182 0.000 2.636 190 S HA 0.454 4.923 4.470 -0.002 0.000 0.268 190 S C 0.250 174.975 174.600 0.207 0.000 1.159 190 S CA -0.947 57.384 58.200 0.219 0.000 0.815 190 S CB 1.689 65.076 63.200 0.313 0.000 1.130 190 S HN 0.457 nan 8.310 nan 0.000 0.471 191 K N 0.322 120.809 120.400 0.146 0.000 2.147 191 K HA -0.010 4.309 4.320 -0.002 0.000 0.205 191 K C 2.084 178.735 176.600 0.086 0.000 1.049 191 K CA 1.573 57.928 56.287 0.113 0.000 0.936 191 K CB -0.768 31.783 32.500 0.086 0.000 0.722 191 K HN 0.720 nan 8.250 nan 0.000 0.446 192 G N 0.581 109.413 108.800 0.054 0.000 2.404 192 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.215 192 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.215 192 G C 0.997 175.843 174.900 -0.090 0.000 1.174 192 G CA 0.841 45.907 45.100 -0.056 0.000 0.780 192 G HN 0.327 nan 8.290 nan 0.000 0.537 193 H N 0.575 119.671 119.070 0.043 0.000 2.389 193 H HA 0.239 4.794 4.556 -0.001 0.000 0.299 193 H C 2.787 178.161 175.328 0.077 0.000 1.081 193 H CA 1.149 57.222 56.048 0.041 0.000 1.345 193 H CB 0.005 29.785 29.762 0.029 0.000 1.393 193 H HN 0.407 nan 8.280 nan 0.000 0.520 194 A N 0.668 123.636 122.820 0.246 0.000 1.929 194 A HA -0.089 4.230 4.320 -0.002 0.000 0.216 194 A C 2.191 179.870 177.584 0.157 0.000 1.176 194 A CA 1.138 53.349 52.037 0.289 0.000 0.628 194 A CB -0.598 18.582 19.000 0.300 0.000 0.816 194 A HN 0.340 nan 8.150 nan 0.000 0.444 195 L N 0.308 121.579 121.223 0.080 0.000 2.046 195 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 195 L C 2.225 179.100 176.870 0.009 0.000 1.077 195 L CA 2.725 57.577 54.840 0.021 0.000 0.747 195 L CB -0.693 41.361 42.059 -0.008 0.000 0.896 195 L HN 0.606 nan 8.230 nan 0.000 0.432 196 E N -0.591 119.615 120.200 0.009 0.000 2.085 196 E HA -0.259 4.090 4.350 -0.002 0.000 0.194 196 E C 2.077 178.692 176.600 0.024 0.000 0.994 196 E CA 1.325 57.728 56.400 0.005 0.000 0.801 196 E CB -0.211 29.481 29.700 -0.013 0.000 0.743 196 E HN 0.623 nan 8.360 nan 0.000 0.453 197 A N 0.359 123.215 122.820 0.060 0.000 1.902 197 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 197 A C 2.407 179.997 177.584 0.010 0.000 1.181 197 A CA 1.473 53.555 52.037 0.075 0.000 0.623 197 A CB -0.621 18.491 19.000 0.187 0.000 0.818 197 A HN 0.234 nan 8.150 nan 0.000 0.443 198 V N -0.133 119.754 119.914 -0.045 0.000 2.358 198 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 198 V C 3.065 179.058 176.094 -0.167 0.000 1.047 198 V CA 1.822 63.969 62.300 -0.254 0.000 1.035 198 V CB -1.251 30.405 31.823 -0.279 0.000 0.658 198 V HN 0.613 nan 8.190 nan 0.000 0.452 199 A N -0.354 122.441 122.820 -0.040 0.000 1.908 199 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 199 A C 1.578 179.198 177.584 0.060 0.000 1.181 199 A CA 1.370 53.438 52.037 0.052 0.000 0.627 199 A CB -0.348 18.689 19.000 0.061 0.000 0.818 199 A HN 0.566 nan 8.150 nan 0.000 0.445 203 G N 0.125 108.817 108.800 -0.180 0.000 2.142 203 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.225 203 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.225 203 G C -0.394 174.190 174.900 -0.526 0.000 1.015 203 G CA 0.407 45.301 45.100 -0.343 0.000 0.716 203 G HN 0.233 nan 8.290 nan 0.000 0.508 204 Y N -0.542 119.760 120.300 0.004 0.000 2.773 204 Y HA 0.811 5.360 4.550 -0.002 0.000 0.323 204 Y C 0.926 176.825 175.900 -0.001 0.000 1.183 204 Y CA -0.240 57.862 58.100 0.004 0.000 1.144 204 Y CB 1.295 39.760 38.460 0.009 0.000 1.340 204 Y HN 0.429 nan 8.280 nan 0.000 0.531 205 T N -2.810 111.864 114.554 0.199 0.000 2.883 205 T HA 0.410 4.759 4.350 -0.002 0.000 0.284 205 T C 0.583 175.330 174.700 0.078 0.000 1.041 205 T CA -0.793 61.366 62.100 0.098 0.000 1.007 205 T CB 0.642 69.551 68.868 0.069 0.000 1.220 205 T HN 0.551 nan 8.240 nan 0.000 0.552 206 L N 0.553 121.797 121.223 0.036 0.000 2.131 206 L HA -0.078 4.261 4.340 -0.002 0.000 0.210 206 L C 2.917 179.805 176.870 0.030 0.000 1.092 206 L CA 1.259 56.104 54.840 0.009 0.000 0.759 206 L CB -0.617 41.430 42.059 -0.021 0.000 0.903 206 L HN 0.739 nan 8.230 nan 0.000 0.435 207 S N -0.666 115.068 115.700 0.056 0.000 2.442 207 S HA -0.153 4.316 4.470 -0.002 0.000 0.236 207 S C 1.199 175.897 174.600 0.164 0.000 1.007 207 S CA 1.033 59.289 58.200 0.093 0.000 0.965 207 S CB -0.228 63.011 63.200 0.064 0.000 0.773 207 S HN 0.458 nan 8.310 nan 0.000 0.504 208 D N 0.379 120.855 120.400 0.127 0.000 2.340 208 D HA 0.131 4.770 4.640 -0.002 0.000 0.220 208 D C -0.106 176.283 176.300 0.149 0.000 1.039 208 D CA 0.197 54.264 54.000 0.111 0.000 0.866 208 D CB 0.017 40.819 40.800 0.003 0.000 0.913 208 D HN 0.321 nan 8.370 nan 0.000 0.523 209 C N 1.202 120.564 119.300 0.103 0.000 2.355 209 C HA 0.585 5.044 4.460 -0.002 0.000 0.332 209 C C 0.430 175.229 174.990 -0.317 0.000 1.255 209 C CA -1.159 57.821 59.018 -0.064 0.000 1.792 209 C CB 1.066 28.756 27.740 -0.084 0.000 2.300 209 C HN 0.223 nan 8.230 nan 0.000 0.515 210 I N 2.974 123.299 120.570 -0.409 0.000 2.378 210 I HA 0.690 4.859 4.170 -0.002 0.000 0.291 210 I C -0.083 175.801 176.117 -0.388 0.000 0.992 210 I CA 0.062 61.001 61.300 -0.601 0.000 1.154 210 I CB 0.996 38.623 38.000 -0.621 0.000 1.315 210 I HN 0.812 nan 8.210 nan 0.000 0.448 211 A N 6.762 129.277 122.820 -0.508 0.000 2.380 211 A HA 0.846 5.165 4.320 -0.002 0.000 0.315 211 A C -1.628 175.603 177.584 -0.589 0.000 1.101 211 A CA -0.397 51.433 52.037 -0.345 0.000 0.771 211 A CB 0.982 19.856 19.000 -0.209 0.000 1.287 211 A HN 0.626 nan 8.150 nan 0.000 0.436 212 F N 0.260 120.166 119.950 -0.073 0.000 2.556 212 F HA 0.728 5.253 4.527 -0.002 0.000 0.314 212 F C 0.675 176.462 175.800 -0.023 0.000 1.106 212 F CA -0.042 57.919 58.000 -0.065 0.000 0.911 212 F CB 2.874 41.849 39.000 -0.041 0.000 1.190 212 F HN 0.915 nan 8.300 nan 0.000 0.448 213 G N 1.062 109.937 108.800 0.125 0.000 2.623 213 G HA2 0.450 4.409 3.960 -0.002 0.000 0.290 213 G HA3 0.450 4.409 3.960 -0.002 0.000 0.290 213 G C -1.375 173.572 174.900 0.078 0.000 1.437 213 G CA -0.694 44.462 45.100 0.094 0.000 0.798 213 G HN 0.571 nan 8.290 nan 0.000 0.488 214 D N -1.312 119.142 120.400 0.090 0.000 2.516 214 D HA 0.255 4.894 4.640 -0.002 0.000 0.241 214 D C 0.824 177.233 176.300 0.181 0.000 1.246 214 D CA 0.653 54.708 54.000 0.093 0.000 0.808 214 D CB 0.715 41.547 40.800 0.053 0.000 1.147 214 D HN 0.818 nan 8.370 nan 0.000 0.527 218 D N 0.829 121.280 120.400 0.084 0.000 2.407 218 D HA 0.322 4.961 4.640 -0.002 0.000 0.208 218 D C 1.735 178.049 176.300 0.024 0.000 1.083 218 D CA 0.516 54.550 54.000 0.056 0.000 0.844 218 D CB 0.778 41.613 40.800 0.059 0.000 0.967 218 D HN 0.349 nan 8.370 nan 0.000 0.506 219 A N 1.317 124.173 122.820 0.060 0.000 1.892 219 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 219 A C 1.274 178.834 177.584 -0.041 0.000 1.188 219 A CA 1.252 53.321 52.037 0.054 0.000 0.631 219 A CB -0.351 18.776 19.000 0.212 0.000 0.822 219 A HN 0.133 nan 8.150 nan 0.000 0.447 226 G N -0.067 108.684 108.800 -0.081 0.000 2.442 226 G HA2 0.148 4.107 3.960 -0.002 0.000 0.219 226 G HA3 0.148 4.107 3.960 -0.002 0.000 0.219 226 G C 0.619 175.477 174.900 -0.071 0.000 1.141 226 G CA 1.885 46.994 45.100 0.015 0.000 0.763 226 G HN 1.037 nan 8.290 nan 0.000 0.554 227 K N -0.199 120.002 120.400 -0.333 0.000 2.541 227 K HA 0.578 4.897 4.320 -0.002 0.000 0.250 227 K C -0.589 175.750 176.600 -0.434 0.000 0.950 227 K CA -0.239 55.816 56.287 -0.387 0.000 0.805 227 K CB 1.610 33.741 32.500 -0.616 0.000 1.166 227 K HN 0.087 nan 8.250 nan 0.000 0.430 228 G N 2.604 111.201 108.800 -0.338 0.000 2.470 228 G HA2 0.519 4.478 3.960 -0.002 0.000 0.320 228 G HA3 0.519 4.478 3.960 -0.002 0.000 0.320 228 G C -0.982 173.695 174.900 -0.372 0.000 1.245 228 G CA -0.512 44.369 45.100 -0.366 0.000 0.935 228 G HN 0.679 nan 8.290 nan 0.000 0.476 229 C N 2.812 121.811 119.300 -0.502 0.000 2.345 229 C HA 0.610 5.069 4.460 -0.002 0.000 0.323 229 C C 0.674 175.549 174.990 -0.191 0.000 1.276 229 C CA -0.579 58.200 59.018 -0.399 0.000 1.543 229 C CB -0.153 27.196 27.740 -0.651 0.000 2.211 229 C HN 0.604 nan 8.230 nan 0.000 0.493 233 N N 1.557 120.232 118.700 -0.042 0.000 2.449 233 N HA 0.274 5.012 4.740 -0.002 0.000 0.191 233 N C 0.686 176.121 175.510 -0.125 0.000 1.161 233 N CA 0.752 53.754 53.050 -0.080 0.000 0.863 233 N CB 0.019 38.459 38.487 -0.079 0.000 0.980 233 N HN 0.642 nan 8.380 nan 0.000 0.458 234 A N 1.316 124.088 122.820 -0.079 0.000 2.406 234 A HA 0.072 4.391 4.320 -0.002 0.000 0.243 234 A C 0.205 177.711 177.584 -0.130 0.000 1.082 234 A CA -0.298 51.697 52.037 -0.071 0.000 0.786 234 A CB -0.064 18.945 19.000 0.014 0.000 1.029 234 A HN 0.372 nan 8.150 nan 0.000 0.495 235 H N 0.642 119.708 119.070 -0.007 0.000 2.928 235 H HA -0.005 4.550 4.556 -0.002 0.000 0.338 235 H C 0.995 176.312 175.328 -0.018 0.000 1.047 235 H CA 0.604 56.635 56.048 -0.028 0.000 1.435 235 H CB 0.998 30.736 29.762 -0.039 0.000 1.428 235 H HN 0.881 nan 8.280 nan 0.000 0.590 236 Q N 3.502 123.341 119.800 0.065 0.000 2.170 236 Q HA -0.154 4.185 4.340 -0.002 0.000 0.203 236 Q C 2.257 178.284 176.000 0.045 0.000 0.976 236 Q CA 1.456 57.281 55.803 0.035 0.000 0.858 236 Q CB -0.081 28.664 28.738 0.012 0.000 0.907 236 Q HN 0.604 nan 8.270 nan 0.000 0.433 237 R N -0.664 119.867 120.500 0.052 0.000 2.120 237 R HA -0.152 4.187 4.340 -0.002 0.000 0.234 237 R C 1.973 178.307 176.300 0.058 0.000 1.123 237 R CA 1.333 57.456 56.100 0.038 0.000 0.975 237 R CB -0.315 29.994 30.300 0.016 0.000 0.866 237 R HN 0.399 nan 8.270 nan 0.000 0.446 238 L N 1.204 122.484 121.223 0.096 0.000 2.056 238 L HA -0.093 4.246 4.340 -0.002 0.000 0.207 238 L C 1.703 178.642 176.870 0.114 0.000 1.078 238 L CA 1.835 56.751 54.840 0.127 0.000 0.749 238 L CB -0.264 41.881 42.059 0.144 0.000 0.901 238 L HN 0.026 nan 8.230 nan 0.000 0.433 239 K N -0.416 120.031 120.400 0.079 0.000 2.057 239 K HA -0.155 4.164 4.320 -0.002 0.000 0.207 239 K C 1.736 178.362 176.600 0.043 0.000 1.049 239 K CA 1.589 57.912 56.287 0.060 0.000 0.931 239 K CB -0.274 32.249 32.500 0.037 0.000 0.714 239 K HN 0.361 nan 8.250 nan 0.000 0.440 240 D N 0.857 121.272 120.400 0.025 0.000 2.144 240 D HA -0.129 4.510 4.640 -0.002 0.000 0.200 240 D C 1.803 178.082 176.300 -0.036 0.000 0.978 240 D CA 0.723 54.723 54.000 0.001 0.000 0.833 240 D CB -0.145 40.656 40.800 0.001 0.000 0.961 240 D HN 0.009 nan 8.370 nan 0.000 0.470 241 L N 0.277 121.462 121.223 -0.063 0.000 2.093 241 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 241 L C 0.481 177.094 176.870 -0.428 0.000 1.085 241 L CA 1.560 56.266 54.840 -0.224 0.000 0.755 241 L CB -0.048 41.879 42.059 -0.219 0.000 0.904 241 L HN 0.086 nan 8.230 nan 0.000 0.435 242 H N -0.314 118.764 119.070 0.013 0.000 2.348 242 H HA 0.311 4.866 4.556 -0.002 0.000 0.232 242 H C -1.840 173.488 175.328 0.000 0.000 1.419 242 H CA -1.506 54.544 56.048 0.004 0.000 1.416 242 H CB 0.546 30.306 29.762 -0.003 0.000 1.510 242 H HN 0.227 nan 8.280 nan 0.000 0.507 243 P HA -0.113 nan 4.420 nan 0.000 0.229 243 P C 1.337 178.664 177.300 0.045 0.000 1.160 243 P CA 0.755 63.882 63.100 0.044 0.000 0.777 243 P CB 0.476 32.188 31.700 0.021 0.000 0.814 244 E N 0.402 120.637 120.200 0.059 0.000 2.418 244 E HA -0.054 4.295 4.350 -0.002 0.000 0.197 244 E C 0.571 177.187 176.600 0.028 0.000 1.026 244 E CA 0.253 56.679 56.400 0.043 0.000 0.862 244 E CB -0.698 29.031 29.700 0.049 0.000 0.799 244 E HN 0.315 nan 8.360 nan 0.000 0.518 245 L N 1.963 123.204 121.223 0.030 0.000 2.350 245 L HA 0.233 4.572 4.340 -0.002 0.000 0.275 245 L C 0.741 177.603 176.870 -0.014 0.000 1.099 245 L CA -0.574 54.258 54.840 -0.014 0.000 0.808 245 L CB 1.075 43.109 42.059 -0.042 0.000 1.149 245 L HN 0.057 nan 8.230 nan 0.000 0.442 246 E N 1.709 121.889 120.200 -0.034 0.000 2.376 246 E HA 0.133 4.482 4.350 -0.002 0.000 0.266 246 E C -1.195 175.388 176.600 -0.028 0.000 1.009 246 E CA -0.458 55.933 56.400 -0.015 0.000 0.902 246 E CB 1.064 30.762 29.700 -0.003 0.000 0.972 246 E HN 0.282 nan 8.360 nan 0.000 0.439 247 V N 7.391 127.307 119.914 0.003 0.000 2.364 247 V HA 0.222 4.341 4.120 -0.002 0.000 0.272 247 V C 0.564 176.672 176.094 0.023 0.000 1.036 247 V CA -0.328 61.976 62.300 0.006 0.000 0.880 247 V CB 0.299 32.131 31.823 0.014 0.000 0.991 247 V HN 0.561 nan 8.190 nan 0.000 0.460 248 I N 2.510 123.090 120.570 0.016 0.000 3.674 248 I HA 0.893 5.062 4.170 -0.002 0.000 0.287 248 I C 1.052 177.201 176.117 0.054 0.000 1.270 248 I CA -0.552 60.781 61.300 0.055 0.000 0.949 248 I CB 0.622 38.639 38.000 0.030 0.000 1.474 248 I HN 0.559 nan 8.210 nan 0.000 0.636 249 G N 0.449 109.292 108.800 0.072 0.000 2.631 249 G HA2 0.264 4.222 3.960 -0.002 0.000 0.271 249 G HA3 0.264 4.222 3.960 -0.002 0.000 0.271 249 G C -0.302 174.612 174.900 0.023 0.000 1.302 249 G CA -0.340 44.787 45.100 0.045 0.000 1.002 249 G HN 0.744 nan 8.290 nan 0.000 0.519 250 S N -0.724 114.978 115.700 0.005 0.000 2.601 250 S HA 0.083 4.552 4.470 -0.002 0.000 0.271 250 S C 1.788 176.378 174.600 -0.017 0.000 1.305 250 S CA -0.141 58.051 58.200 -0.013 0.000 1.022 250 S CB 0.612 63.798 63.200 -0.023 0.000 0.940 250 S HN 0.702 nan 8.310 nan 0.000 0.525 251 N N 3.176 121.858 118.700 -0.029 0.000 2.453 251 N HA -0.083 4.656 4.740 -0.002 0.000 0.183 251 N C 1.515 177.000 175.510 -0.043 0.000 1.041 251 N CA 1.271 54.299 53.050 -0.037 0.000 0.900 251 N CB -0.841 37.616 38.487 -0.050 0.000 0.961 251 N HN 0.558 nan 8.380 nan 0.000 0.443 252 A N 0.646 123.439 122.820 -0.044 0.000 2.019 252 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 252 A C 1.470 179.030 177.584 -0.040 0.000 1.164 252 A CA 1.376 53.388 52.037 -0.042 0.000 0.644 252 A CB -0.192 18.785 19.000 -0.039 0.000 0.805 252 A HN 0.177 nan 8.150 nan 0.000 0.449 253 D N -0.819 119.558 120.400 -0.039 0.000 2.339 253 D HA 0.088 4.727 4.640 -0.002 0.000 0.217 253 D C -0.356 175.899 176.300 -0.075 0.000 1.050 253 D CA 0.307 54.276 54.000 -0.052 0.000 0.856 253 D CB 0.083 40.863 40.800 -0.033 0.000 0.922 253 D HN 0.270 nan 8.370 nan 0.000 0.518 254 D N -0.416 119.952 120.400 -0.052 0.000 2.746 254 D HA -0.203 4.436 4.640 -0.002 0.000 0.236 254 D C 1.251 177.548 176.300 -0.005 0.000 1.129 254 D CA 0.676 54.655 54.000 -0.034 0.000 0.691 254 D CB -1.035 39.714 40.800 -0.086 0.000 1.077 254 D HN 0.247 nan 8.370 nan 0.000 0.432 255 A N -0.767 122.055 122.820 0.003 0.000 1.940 255 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 255 A C 2.414 180.032 177.584 0.056 0.000 1.176 255 A CA 1.815 53.878 52.037 0.045 0.000 0.631 255 A CB -0.208 18.819 19.000 0.045 0.000 0.814 255 A HN 0.315 nan 8.150 nan 0.000 0.446 256 V N 1.057 120.939 119.914 -0.054 0.000 2.237 256 V HA -0.158 3.961 4.120 -0.002 0.000 0.245 256 V C -0.050 175.982 176.094 -0.104 0.000 1.046 256 V CA 2.415 64.546 62.300 -0.280 0.000 1.007 256 V CB -1.630 29.912 31.823 -0.468 0.000 0.638 256 V HN 0.453 nan 8.190 nan 0.000 0.445 257 P HA -0.151 nan 4.420 nan 0.000 0.218 257 P C 1.535 179.009 177.300 0.291 0.000 1.149 257 P CA 1.410 64.603 63.100 0.155 0.000 0.817 257 P CB -0.137 31.691 31.700 0.213 0.000 0.785 258 R N -1.435 119.265 120.500 0.333 0.000 2.092 258 R HA -0.139 4.200 4.340 -0.002 0.000 0.231 258 R C 2.579 179.026 176.300 0.246 0.000 1.119 258 R CA 1.176 57.454 56.100 0.297 0.000 0.970 258 R CB -1.022 29.366 30.300 0.145 0.000 0.864 258 R HN 0.204 nan 8.270 nan 0.000 0.440 259 Y N 1.552 121.927 120.300 0.125 0.000 2.181 259 Y HA -0.168 4.381 4.550 -0.000 0.000 0.288 259 Y C 1.958 177.981 175.900 0.205 0.000 1.146 259 Y CA 1.439 59.634 58.100 0.158 0.000 1.164 259 Y CB -0.126 38.457 38.460 0.204 0.000 0.982 259 Y HN -0.059 nan 8.280 nan 0.000 0.515 260 L N -0.348 121.125 121.223 0.417 0.000 2.046 260 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 260 L C 2.600 179.688 176.870 0.363 0.000 1.077 260 L CA 1.440 56.552 54.840 0.453 0.000 0.747 260 L CB -0.517 41.746 42.059 0.340 0.000 0.896 260 L HN 0.139 nan 8.230 nan 0.000 0.432 261 R N 0.075 120.711 120.500 0.227 0.000 2.096 261 R HA -0.188 4.151 4.340 -0.002 0.000 0.235 261 R C 2.305 178.680 176.300 0.124 0.000 1.127 261 R CA 1.234 57.432 56.100 0.163 0.000 0.968 261 R CB -0.255 30.123 30.300 0.131 0.000 0.861 261 R HN 0.302 nan 8.270 nan 0.000 0.440 262 K N 0.738 121.183 120.400 0.076 0.000 2.097 262 K HA -0.134 4.184 4.320 -0.002 0.000 0.205 262 K C 2.006 178.568 176.600 -0.063 0.000 1.050 262 K CA 0.880 57.161 56.287 -0.011 0.000 0.938 262 K CB 0.017 32.473 32.500 -0.073 0.000 0.718 262 K HN 0.014 nan 8.250 nan 0.000 0.442 263 L N -0.150 121.026 121.223 -0.078 0.000 2.095 263 L HA -0.037 4.302 4.340 -0.002 0.000 0.204 263 L C 1.438 178.184 176.870 -0.205 0.000 1.080 263 L CA 1.587 56.318 54.840 -0.181 0.000 0.759 263 L CB -0.190 41.747 42.059 -0.204 0.000 0.914 263 L HN 0.164 nan 8.230 nan 0.000 0.439 264 Y N -1.481 118.840 120.300 0.035 0.000 2.500 264 Y HA 0.256 4.806 4.550 -0.001 0.000 0.284 264 Y C 1.015 176.929 175.900 0.024 0.000 1.118 264 Y CA -0.145 57.978 58.100 0.038 0.000 1.241 264 Y CB 0.129 38.626 38.460 0.061 0.000 1.171 264 Y HN -0.054 nan 8.280 nan 0.000 0.540 265 L N 0.000 121.328 121.223 0.175 0.000 2.949 265 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 265 L CA 0.000 54.902 54.840 0.103 0.000 0.813 265 L CB 0.000 42.111 42.059 0.086 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502