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 1pn2_1_D DATA FIRST_RESID 5 DATA SEQUENCE PVWRFDDRDV ILYNIALGAT TKQLKYVYEN DSDFQVIPTF GHLITFNSGK DATA SEQUENCE SQNSFAKLLR NFNPXLLLHG EHYLKVHSWP PPTEGEIKTT FEPIATTPKG DATA SEQUENCE TNVVIVHGSK SVDNKSGELI YSNEATYFIR NCQADNKVYA DRPAFATNQF DATA SEQUENCE LAPKRAPDYQ VDVPVSEDLA ALYRLSGDRN PLHIDPNFAK GAKFPKPILH DATA SEQUENCE GXCTYGLSAK ALIDKFGXFN EIKARFTGIV FPGETLRVLA WKESDDTIVF DATA SEQUENCE QTHVVDRGTI AINNAAIKLV GD 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.384 177.300 0.141 0.000 1.155 5 P CA 0.000 63.176 63.100 0.127 0.000 0.800 5 P CB 0.000 31.802 31.700 0.169 0.000 0.726 6 V N 1.955 121.958 119.914 0.149 0.000 2.417 6 V HA 0.520 4.640 4.120 0.000 0.000 0.291 6 V C -0.764 175.498 176.094 0.280 0.000 1.024 6 V CA -0.321 62.090 62.300 0.184 0.000 0.861 6 V CB 2.378 34.280 31.823 0.132 0.000 0.985 6 V HN 0.587 nan 8.190 nan 0.000 0.436 7 W N 6.588 127.952 121.300 0.106 0.000 2.329 7 W HA 0.584 5.244 4.660 0.000 0.000 0.312 7 W C -0.069 176.591 176.519 0.235 0.000 1.054 7 W CA -1.443 55.985 57.345 0.138 0.000 1.245 7 W CB 0.961 30.478 29.460 0.095 0.000 1.255 7 W HN 0.524 nan 8.180 nan 0.000 0.436 8 R N 6.842 127.465 120.500 0.205 0.000 2.255 8 R HA 0.533 4.873 4.340 0.000 0.000 0.326 8 R C -1.204 175.018 176.300 -0.129 0.000 0.986 8 R CA -0.336 55.748 56.100 -0.026 0.000 0.847 8 R CB 0.420 30.729 30.300 0.014 0.000 1.111 8 R HN 0.358 nan 8.270 nan 0.000 0.452 9 F N 1.637 121.336 119.950 -0.419 0.000 2.613 9 F HA 0.664 5.191 4.527 0.000 0.000 0.314 9 F C -1.218 174.496 175.800 -0.144 0.000 1.075 9 F CA -1.239 56.546 58.000 -0.358 0.000 0.945 9 F CB 1.457 40.004 39.000 -0.756 0.000 1.310 9 F HN 0.547 nan 8.300 nan 0.000 0.467 10 D N -0.734 119.694 120.400 0.047 0.000 2.895 10 D HA 0.189 4.829 4.640 0.000 0.000 0.320 10 D C 0.206 176.601 176.300 0.158 0.000 1.249 10 D CA -0.142 53.858 54.000 -0.000 0.000 0.997 10 D CB 0.007 40.788 40.800 -0.031 0.000 1.430 10 D HN 0.519 nan 8.370 nan 0.000 0.558 11 D N -0.281 120.208 120.400 0.149 0.000 2.182 11 D HA -0.234 4.406 4.640 0.000 0.000 0.201 11 D C 1.650 178.102 176.300 0.252 0.000 0.986 11 D CA 1.148 55.313 54.000 0.275 0.000 0.847 11 D CB -0.202 40.684 40.800 0.143 0.000 0.942 11 D HN 0.395 nan 8.370 nan 0.000 0.467 12 R N 0.621 121.225 120.500 0.174 0.000 2.073 12 R HA -0.135 4.205 4.340 0.000 0.000 0.234 12 R C 1.407 177.839 176.300 0.220 0.000 1.134 12 R CA 1.715 57.917 56.100 0.171 0.000 0.952 12 R CB -0.116 30.263 30.300 0.132 0.000 0.850 12 R HN 0.164 nan 8.270 nan 0.000 0.433 13 D N -0.121 120.440 120.400 0.269 0.000 2.144 13 D HA -0.122 4.518 4.640 0.000 0.000 0.199 13 D C 1.946 178.467 176.300 0.368 0.000 0.984 13 D CA 1.026 55.253 54.000 0.378 0.000 0.834 13 D CB -0.021 41.102 40.800 0.538 0.000 0.955 13 D HN 0.111 nan 8.370 nan 0.000 0.465 14 V N 1.347 121.365 119.914 0.174 0.000 2.307 14 V HA -0.201 3.919 4.120 0.000 0.000 0.245 14 V C 2.508 178.683 176.094 0.135 0.000 1.045 14 V CA 1.128 63.373 62.300 -0.091 0.000 1.024 14 V CB -0.234 31.474 31.823 -0.191 0.000 0.651 14 V HN 0.152 nan 8.190 nan 0.000 0.449 15 I N -0.778 119.938 120.570 0.244 0.000 2.286 15 I HA -0.184 3.986 4.170 0.000 0.000 0.245 15 I C 2.347 178.585 176.117 0.202 0.000 1.104 15 I CA 1.013 62.467 61.300 0.257 0.000 1.397 15 I CB -0.315 37.850 38.000 0.275 0.000 1.072 15 I HN 0.295 nan 8.210 nan 0.000 0.417 16 L N 0.330 121.677 121.223 0.206 0.000 2.043 16 L HA -0.292 4.048 4.340 0.000 0.000 0.212 16 L C 2.492 179.473 176.870 0.184 0.000 1.075 16 L CA 2.033 56.977 54.840 0.174 0.000 0.752 16 L CB -0.886 41.276 42.059 0.171 0.000 0.891 16 L HN 0.249 nan 8.230 nan 0.000 0.432 17 Y N 0.305 120.681 120.300 0.126 0.000 2.133 17 Y HA -0.231 4.319 4.550 0.000 0.000 0.287 17 Y C 2.460 178.427 175.900 0.111 0.000 1.134 17 Y CA 2.013 60.196 58.100 0.138 0.000 1.133 17 Y CB -0.433 38.208 38.460 0.303 0.000 0.987 17 Y HN 0.321 nan 8.280 nan 0.000 0.502 18 N N 0.741 119.488 118.700 0.079 0.000 2.061 18 N HA -0.227 4.514 4.740 0.000 0.000 0.193 18 N C 1.970 177.425 175.510 -0.092 0.000 1.030 18 N CA 2.116 55.114 53.050 -0.088 0.000 0.856 18 N CB -0.575 37.917 38.487 0.008 0.000 1.023 18 N HN 0.471 nan 8.380 nan 0.000 0.424 19 I N 0.746 121.323 120.570 0.011 0.000 2.286 19 I HA -0.211 3.959 4.170 0.000 0.000 0.248 19 I C 2.050 178.163 176.117 -0.006 0.000 1.115 19 I CA 0.960 62.274 61.300 0.022 0.000 1.392 19 I CB -0.292 37.746 38.000 0.063 0.000 1.065 19 I HN 0.072 nan 8.210 nan 0.000 0.418 20 A N 0.413 123.226 122.820 -0.013 0.000 2.121 20 A HA -0.016 4.304 4.320 0.000 0.000 0.218 20 A C 2.017 179.581 177.584 -0.033 0.000 1.154 20 A CA 0.940 52.991 52.037 0.025 0.000 0.679 20 A CB -0.491 18.573 19.000 0.107 0.000 0.795 20 A HN 0.447 nan 8.150 nan 0.000 0.458 21 L N -1.514 119.616 121.223 -0.155 0.000 2.628 21 L HA 0.268 4.608 4.340 0.000 0.000 0.229 21 L C 1.420 178.218 176.870 -0.119 0.000 1.137 21 L CA 0.526 55.261 54.840 -0.176 0.000 0.909 21 L CB -0.083 41.798 42.059 -0.296 0.000 1.137 21 L HN 0.538 nan 8.230 nan 0.000 0.470 22 G N 0.300 109.055 108.800 -0.074 0.000 2.144 22 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 22 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 22 G C 0.381 175.273 174.900 -0.012 0.000 0.988 22 G CA -0.095 44.986 45.100 -0.032 0.000 0.659 22 G HN 0.444 nan 8.290 nan 0.000 0.522 23 A N 0.479 123.282 122.820 -0.028 0.000 2.477 23 A HA 0.720 5.040 4.320 0.000 0.000 0.246 23 A C 0.940 178.576 177.584 0.086 0.000 1.078 23 A CA 1.465 53.529 52.037 0.046 0.000 0.770 23 A CB 0.289 19.315 19.000 0.043 0.000 1.011 23 A HN 1.875 nan 8.150 nan 0.000 0.494 24 T N -1.896 112.725 114.554 0.112 0.000 2.883 24 T HA 0.514 4.864 4.350 0.000 0.000 0.284 24 T C 1.106 175.866 174.700 0.099 0.000 1.041 24 T CA 0.220 62.373 62.100 0.088 0.000 1.007 24 T CB 0.747 69.652 68.868 0.062 0.000 1.220 24 T HN 1.008 nan 8.240 nan 0.000 0.552 25 T N -1.598 112.997 114.554 0.067 0.000 3.098 25 T HA 0.018 4.368 4.350 0.000 0.000 0.266 25 T C 1.392 176.119 174.700 0.046 0.000 1.145 25 T CA 0.601 62.732 62.100 0.052 0.000 1.092 25 T CB -0.547 68.333 68.868 0.020 0.000 0.908 25 T HN 0.677 nan 8.240 nan 0.000 0.526 26 K N 0.843 121.273 120.400 0.050 0.000 2.283 26 K HA 0.031 4.351 4.320 0.000 0.000 0.202 26 K C 0.945 177.572 176.600 0.044 0.000 1.048 26 K CA 0.797 57.108 56.287 0.041 0.000 0.948 26 K CB 0.046 32.570 32.500 0.039 0.000 0.742 26 K HN 0.507 nan 8.250 nan 0.000 0.458 27 Q N 0.855 120.699 119.800 0.073 0.000 2.907 27 Q HA 0.212 4.552 4.340 0.000 0.000 0.262 27 Q C 0.370 176.417 176.000 0.078 0.000 0.997 27 Q CA -0.150 55.685 55.803 0.053 0.000 0.797 27 Q CB 1.007 29.818 28.738 0.121 0.000 1.228 27 Q HN 0.155 nan 8.270 nan 0.000 0.466 28 L N 0.957 122.223 121.223 0.071 0.000 2.275 28 L HA -0.208 4.132 4.340 0.000 0.000 0.215 28 L C 2.290 179.259 176.870 0.165 0.000 1.119 28 L CA 1.228 56.152 54.840 0.140 0.000 0.790 28 L CB -0.333 41.812 42.059 0.144 0.000 0.919 28 L HN 0.479 nan 8.230 nan 0.000 0.443 29 K N -0.581 119.837 120.400 0.029 0.000 2.281 29 K HA -0.215 4.105 4.320 0.000 0.000 0.203 29 K C 1.455 178.093 176.600 0.063 0.000 1.046 29 K CA 1.588 57.864 56.287 -0.019 0.000 0.938 29 K CB -0.312 32.038 32.500 -0.250 0.000 0.737 29 K HN 0.227 nan 8.250 nan 0.000 0.458 30 Y N 0.669 121.073 120.300 0.173 0.000 2.509 30 Y HA 0.067 4.617 4.550 0.000 0.000 0.270 30 Y C 2.026 178.089 175.900 0.271 0.000 1.103 30 Y CA 0.106 58.296 58.100 0.150 0.000 1.278 30 Y CB 0.727 39.235 38.460 0.081 0.000 1.087 30 Y HN 0.091 nan 8.280 nan 0.000 0.542 31 V N -4.331 115.835 119.914 0.421 0.000 3.432 31 V HA 0.310 4.430 4.120 0.000 0.000 0.298 31 V C -0.824 175.459 176.094 0.314 0.000 1.464 31 V CA -0.162 62.339 62.300 0.335 0.000 1.046 31 V CB -0.174 31.782 31.823 0.222 0.000 0.887 31 V HN 0.055 nan 8.190 nan 0.000 0.441 32 Y N 2.913 123.271 120.300 0.097 0.000 2.329 32 Y HA 0.497 5.047 4.550 0.000 0.000 0.328 32 Y C 1.248 176.860 175.900 -0.479 0.000 0.992 32 Y CA -1.770 56.259 58.100 -0.119 0.000 1.151 32 Y CB 1.956 40.379 38.460 -0.062 0.000 1.150 32 Y HN 0.342 nan 8.280 nan 0.000 0.450 33 E N 2.271 121.832 120.200 -1.065 0.000 2.265 33 E HA -0.188 4.162 4.350 0.000 0.000 0.196 33 E C -0.323 175.561 176.600 -1.193 0.000 0.996 33 E CA 1.356 56.693 56.400 -1.773 0.000 0.832 33 E CB 0.044 29.155 29.700 -0.981 0.000 0.756 33 E HN 0.606 nan 8.360 nan 0.000 0.491 34 N N 1.441 119.304 118.700 -1.395 0.000 2.230 34 N HA -0.002 4.739 4.740 0.000 0.000 0.202 34 N C -0.089 175.082 175.510 -0.566 0.000 1.119 34 N CA -0.014 52.503 53.050 -0.889 0.000 0.851 34 N CB 0.211 38.259 38.487 -0.732 0.000 0.990 34 N HN 0.271 nan 8.380 nan 0.000 0.497 35 D N 1.111 121.222 120.400 -0.482 0.000 2.455 35 D HA -0.027 4.613 4.640 0.000 0.000 0.241 35 D C 1.075 177.352 176.300 -0.038 0.000 1.138 35 D CA 0.181 54.130 54.000 -0.085 0.000 0.877 35 D CB 1.122 41.955 40.800 0.055 0.000 1.187 35 D HN 0.156 nan 8.370 nan 0.000 0.451 36 S N 2.398 118.090 115.700 -0.014 0.000 2.469 36 S HA -0.194 4.276 4.470 0.000 0.000 0.238 36 S C 1.042 175.651 174.600 0.016 0.000 0.998 36 S CA 0.585 58.782 58.200 -0.005 0.000 0.957 36 S CB 0.236 63.431 63.200 -0.008 0.000 0.764 36 S HN 0.494 nan 8.310 nan 0.000 0.514 37 D N 0.066 120.480 120.400 0.024 0.000 2.424 37 D HA 0.263 4.903 4.640 0.000 0.000 0.220 37 D C -0.356 175.967 176.300 0.039 0.000 1.150 37 D CA -1.013 52.991 54.000 0.007 0.000 0.831 37 D CB -0.421 40.358 40.800 -0.034 0.000 0.981 37 D HN 0.272 nan 8.370 nan 0.000 0.500 38 F N 2.932 122.837 119.950 -0.075 0.000 2.548 38 F HA 0.037 4.564 4.527 0.000 0.000 0.403 38 F C 0.315 176.099 175.800 -0.026 0.000 1.004 38 F CA 0.608 58.573 58.000 -0.059 0.000 1.177 38 F CB 0.022 38.972 39.000 -0.083 0.000 0.974 38 F HN 0.136 nan 8.300 nan 0.000 0.541 39 Q N 4.280 123.787 119.800 -0.487 0.000 2.482 39 Q HA 0.632 4.972 4.340 0.000 0.000 0.286 39 Q C -2.201 173.595 176.000 -0.340 0.000 1.007 39 Q CA -1.264 54.312 55.803 -0.379 0.000 0.801 39 Q CB 1.866 30.534 28.738 -0.117 0.000 1.455 39 Q HN 0.491 nan 8.270 nan 0.000 0.398 40 V N 2.384 122.140 119.914 -0.263 0.000 2.472 40 V HA 0.444 4.564 4.120 0.000 0.000 0.290 40 V C -0.290 175.800 176.094 -0.007 0.000 1.037 40 V CA -0.880 61.301 62.300 -0.197 0.000 0.908 40 V CB 1.305 32.851 31.823 -0.461 0.000 0.985 40 V HN 0.773 nan 8.190 nan 0.000 0.454 41 I N 9.629 130.229 120.570 0.050 0.000 2.668 41 I HA 0.174 4.344 4.170 0.000 0.000 0.285 41 I C -1.050 175.186 176.117 0.200 0.000 1.168 41 I CA -0.932 60.415 61.300 0.078 0.000 1.424 41 I CB 1.082 39.087 38.000 0.009 0.000 1.377 41 I HN 0.588 nan 8.210 nan 0.000 0.560 42 P HA -0.103 nan 4.420 nan 0.000 0.233 42 P C 1.216 178.685 177.300 0.281 0.000 1.167 42 P CA 0.909 64.097 63.100 0.146 0.000 0.770 42 P CB -0.237 31.396 31.700 -0.111 0.000 0.837 43 T N -4.051 110.735 114.554 0.387 0.000 3.025 43 T HA -0.164 4.186 4.350 0.000 0.000 0.270 43 T C 1.504 176.435 174.700 0.384 0.000 1.126 43 T CA 0.170 62.568 62.100 0.495 0.000 1.105 43 T CB -1.418 67.844 68.868 0.656 0.000 0.884 43 T HN -0.086 nan 8.240 nan 0.000 0.522 44 F N 3.109 123.025 119.950 -0.056 0.000 2.141 44 F HA -0.065 4.462 4.527 0.000 0.000 0.300 44 F C 2.312 177.796 175.800 -0.527 0.000 1.079 44 F CA 1.281 58.902 58.000 -0.632 0.000 1.264 44 F CB -0.881 37.846 39.000 -0.455 0.000 1.011 44 F HN 0.284 nan 8.300 nan 0.000 0.487 45 G N -0.703 107.711 108.800 -0.643 0.000 2.498 45 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 45 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 45 G C 1.591 176.091 174.900 -0.667 0.000 1.119 45 G CA 0.890 45.129 45.100 -1.436 0.000 0.766 45 G HN 0.686 nan 8.290 nan 0.000 0.552 46 H N 0.267 119.121 119.070 -0.361 0.000 2.495 46 H HA 0.111 4.667 4.556 0.000 0.000 0.287 46 H C 2.026 177.180 175.328 -0.291 0.000 1.033 46 H CA 0.411 56.342 56.048 -0.194 0.000 1.307 46 H CB -0.427 29.245 29.762 -0.149 0.000 1.401 46 H HN 0.328 nan 8.280 nan 0.000 0.555 47 L N 1.508 122.026 121.223 -1.175 0.000 2.549 47 L HA -0.119 4.221 4.340 0.000 0.000 0.230 47 L C 2.294 178.567 176.870 -0.995 0.000 1.162 47 L CA 0.514 54.681 54.840 -1.122 0.000 0.834 47 L CB -0.543 40.743 42.059 -1.289 0.000 0.947 47 L HN 0.289 nan 8.230 nan 0.000 0.452 48 I N -3.608 116.528 120.570 -0.723 0.000 2.567 48 I HA -0.195 3.975 4.170 0.000 0.000 0.257 48 I C 2.198 178.151 176.117 -0.274 0.000 1.184 48 I CA 1.399 62.432 61.300 -0.444 0.000 1.451 48 I CB -1.403 36.498 38.000 -0.165 0.000 1.089 48 I HN -0.020 nan 8.210 nan 0.000 0.441 49 T N 1.319 115.650 114.554 -0.372 0.000 2.665 49 T HA -0.141 4.209 4.350 0.000 0.000 0.268 49 T C 1.373 175.688 174.700 -0.643 0.000 1.035 49 T CA 2.373 64.177 62.100 -0.495 0.000 1.151 49 T CB -0.476 67.833 68.868 -0.932 0.000 0.862 49 T HN 0.437 nan 8.240 nan 0.000 0.438 50 F N 0.527 120.317 119.950 -0.266 0.000 2.678 50 F HA 0.333 4.860 4.527 0.000 0.000 0.291 50 F C 1.803 177.412 175.800 -0.319 0.000 1.123 50 F CA -0.027 57.819 58.000 -0.256 0.000 1.395 50 F CB -0.089 38.746 39.000 -0.275 0.000 1.121 50 F HN 0.034 nan 8.300 nan 0.000 0.592 51 N N -1.045 117.422 118.700 -0.388 0.000 2.184 51 N HA 0.025 4.765 4.740 0.000 0.000 0.206 51 N C 0.953 176.247 175.510 -0.360 0.000 1.151 51 N CA 0.605 53.296 53.050 -0.598 0.000 0.878 51 N CB 0.179 37.776 38.487 -1.482 0.000 1.014 51 N HN 0.101 nan 8.380 nan 0.000 0.512 52 S N -0.837 114.761 115.700 -0.170 0.000 2.601 52 S HA 0.550 5.020 4.470 0.000 0.000 0.244 52 S C 0.905 175.554 174.600 0.082 0.000 1.001 52 S CA -0.029 58.200 58.200 0.049 0.000 0.984 52 S CB 0.076 63.353 63.200 0.128 0.000 0.842 52 S HN 0.354 nan 8.310 nan 0.000 0.474 53 G N 1.877 110.688 108.800 0.018 0.000 2.741 53 G HA2 -0.231 3.729 3.960 0.000 0.000 0.222 53 G HA3 -0.231 3.729 3.960 0.000 0.000 0.222 53 G C -0.443 174.449 174.900 -0.014 0.000 1.364 53 G CA -0.421 44.689 45.100 0.017 0.000 0.866 53 G HN 0.516 nan 8.290 nan 0.000 0.555 54 K N 0.803 121.194 120.400 -0.015 0.000 2.146 54 K HA 0.456 4.776 4.320 0.000 0.000 0.220 54 K C 1.071 177.633 176.600 -0.063 0.000 1.227 54 K CA 1.115 57.374 56.287 -0.047 0.000 1.185 54 K CB -0.761 31.724 32.500 -0.026 0.000 1.333 54 K HN 1.539 nan 8.250 nan 0.000 0.242 55 S N 0.183 115.805 115.700 -0.130 0.000 2.790 55 S HA -0.078 4.392 4.470 0.000 0.000 0.213 55 S C 0.832 175.108 174.600 -0.540 0.000 0.790 55 S CA -0.164 57.929 58.200 -0.178 0.000 1.339 55 S CB -0.710 62.495 63.200 0.009 0.000 1.297 55 S HN 0.428 nan 8.310 nan 0.000 0.565 56 Q N 2.572 121.973 119.800 -0.665 0.000 2.311 56 Q HA 0.238 4.578 4.340 0.000 0.000 0.203 56 Q C 0.798 176.599 176.000 -0.332 0.000 0.954 56 Q CA 1.811 57.068 55.803 -0.911 0.000 0.885 56 Q CB -0.924 27.493 28.738 -0.535 0.000 0.963 56 Q HN 0.695 nan 8.270 nan 0.000 0.471 57 N N 0.356 118.823 118.700 -0.390 0.000 2.268 57 N HA 0.028 4.768 4.740 0.000 0.000 0.204 57 N C 0.806 175.844 175.510 -0.788 0.000 1.124 57 N CA 0.414 53.037 53.050 -0.712 0.000 0.838 57 N CB 0.460 38.633 38.487 -0.524 0.000 0.994 57 N HN 0.414 nan 8.380 nan 0.000 0.489 58 S N 0.966 116.425 115.700 -0.402 0.000 2.420 58 S HA -0.264 4.206 4.470 0.000 0.000 0.237 58 S C 1.799 176.234 174.600 -0.275 0.000 1.023 58 S CA 0.897 58.960 58.200 -0.229 0.000 0.991 58 S CB -0.814 62.390 63.200 0.006 0.000 0.792 58 S HN 0.557 nan 8.310 nan 0.000 0.488 59 F N 2.367 122.066 119.950 -0.419 0.000 2.161 59 F HA 0.193 4.721 4.527 0.000 0.000 0.300 59 F C 2.414 177.992 175.800 -0.370 0.000 1.089 59 F CA 0.286 58.014 58.000 -0.452 0.000 1.282 59 F CB -1.270 37.267 39.000 -0.773 0.000 1.010 59 F HN 0.282 nan 8.300 nan 0.000 0.485 60 A N 1.031 123.204 122.820 -1.078 0.000 2.024 60 A HA -0.211 4.109 4.320 0.000 0.000 0.220 60 A C 2.213 179.602 177.584 -0.325 0.000 1.164 60 A CA 1.793 53.374 52.037 -0.761 0.000 0.643 60 A CB -0.865 17.696 19.000 -0.731 0.000 0.806 60 A HN 0.567 nan 8.150 nan 0.000 0.451 61 K N -0.482 119.765 120.400 -0.254 0.000 2.152 61 K HA -0.057 4.263 4.320 0.000 0.000 0.206 61 K C 1.267 177.820 176.600 -0.079 0.000 1.048 61 K CA 1.276 57.484 56.287 -0.131 0.000 0.933 61 K CB -0.309 32.128 32.500 -0.105 0.000 0.721 61 K HN 0.517 nan 8.250 nan 0.000 0.447 62 L N 1.010 122.186 121.223 -0.078 0.000 2.591 62 L HA 0.119 4.459 4.340 0.000 0.000 0.228 62 L C 0.417 177.280 176.870 -0.012 0.000 1.133 62 L CA -0.076 54.755 54.840 -0.015 0.000 0.880 62 L CB -0.047 42.026 42.059 0.024 0.000 1.033 62 L HN 0.068 nan 8.230 nan 0.000 0.450 63 L N 0.074 121.262 121.223 -0.058 0.000 2.325 63 L HA 0.462 4.803 4.340 0.000 0.000 0.278 63 L C 0.040 176.921 176.870 0.019 0.000 1.023 63 L CA -0.415 54.403 54.840 -0.038 0.000 0.811 63 L CB 1.868 43.839 42.059 -0.146 0.000 1.249 63 L HN 0.039 nan 8.230 nan 0.000 0.431 64 R N 2.511 123.037 120.500 0.043 0.000 2.562 64 R HA 0.301 4.641 4.340 0.000 0.000 0.298 64 R C -0.348 175.996 176.300 0.072 0.000 0.961 64 R CA -0.481 55.649 56.100 0.049 0.000 0.881 64 R CB 0.887 31.205 30.300 0.030 0.000 1.159 64 R HN 0.720 nan 8.270 nan 0.000 0.450 65 N N 2.302 121.042 118.700 0.067 0.000 2.754 65 N HA -0.264 4.476 4.740 0.000 0.000 0.248 65 N C -0.932 174.636 175.510 0.097 0.000 1.093 65 N CA 0.857 53.940 53.050 0.055 0.000 0.699 65 N CB -1.070 37.435 38.487 0.030 0.000 1.016 65 N HN 0.407 nan 8.380 nan 0.000 0.552 66 F N 2.045 121.972 119.950 -0.038 0.000 2.506 66 F HA 0.318 4.845 4.527 0.000 0.000 0.371 66 F C 0.495 176.268 175.800 -0.045 0.000 1.078 66 F CA -1.044 56.931 58.000 -0.042 0.000 1.195 66 F CB 0.345 39.311 39.000 -0.056 0.000 1.099 66 F HN 0.001 nan 8.300 nan 0.000 0.548 67 N N 8.496 126.885 118.700 -0.519 0.000 2.524 67 N HA 0.428 5.168 4.740 0.000 0.000 0.261 67 N C -2.925 172.145 175.510 -0.734 0.000 0.998 67 N CA -2.325 50.385 53.050 -0.567 0.000 0.915 67 N CB 1.404 39.755 38.487 -0.227 0.000 1.187 67 N HN 0.215 nan 8.380 nan 0.000 0.507 71 L N 1.679 122.975 121.223 0.122 0.000 2.292 71 L HA 0.628 4.968 4.340 0.000 0.000 0.284 71 L C -1.118 175.876 176.870 0.207 0.000 1.065 71 L CA -0.460 54.488 54.840 0.181 0.000 0.806 71 L CB 1.079 43.257 42.059 0.198 0.000 1.175 71 L HN -0.089 nan 8.230 nan 0.000 0.431 72 L N 4.884 126.285 121.223 0.297 0.000 2.362 72 L HA 0.365 4.705 4.340 0.000 0.000 0.271 72 L C -0.386 176.751 176.870 0.445 0.000 1.002 72 L CA -0.309 54.734 54.840 0.338 0.000 0.818 72 L CB 1.479 43.760 42.059 0.369 0.000 1.298 72 L HN 0.602 nan 8.230 nan 0.000 0.420 73 H N 2.217 121.450 119.070 0.271 0.000 3.004 73 H HA 0.240 4.797 4.556 0.000 0.000 0.267 73 H C 0.796 176.293 175.328 0.281 0.000 1.165 73 H CA 0.169 56.395 56.048 0.297 0.000 1.450 73 H CB 0.868 30.703 29.762 0.122 0.000 1.488 73 H HN 0.836 nan 8.280 nan 0.000 0.478 74 G N 3.842 112.870 108.800 0.379 0.000 2.510 74 G HA2 -0.006 3.954 3.960 0.000 0.000 0.212 74 G HA3 -0.006 3.954 3.960 0.000 0.000 0.212 74 G C -0.025 175.028 174.900 0.254 0.000 1.151 74 G CA 0.039 45.316 45.100 0.293 0.000 0.817 74 G HN 0.590 nan 8.290 nan 0.000 0.534 75 E N -1.252 119.051 120.200 0.172 0.000 2.383 75 E HA 0.497 4.847 4.350 0.000 0.000 0.275 75 E C -1.951 174.732 176.600 0.139 0.000 0.918 75 E CA -0.733 55.693 56.400 0.043 0.000 0.764 75 E CB 2.438 32.142 29.700 0.008 0.000 1.252 75 E HN 0.190 nan 8.360 nan 0.000 0.449 76 H N 0.628 119.717 119.070 0.032 0.000 2.856 76 H HA 0.391 4.947 4.556 0.000 0.000 0.355 76 H C -2.096 173.414 175.328 0.302 0.000 1.079 76 H CA -0.570 55.573 56.048 0.158 0.000 1.240 76 H CB 1.130 30.902 29.762 0.017 0.000 1.701 76 H HN 0.529 nan 8.280 nan 0.000 0.527 77 Y N 5.437 125.553 120.300 -0.307 0.000 2.425 77 Y HA 0.581 5.131 4.550 0.000 0.000 0.344 77 Y C -2.157 173.716 175.900 -0.046 0.000 0.969 77 Y CA -1.057 57.036 58.100 -0.011 0.000 1.052 77 Y CB 1.202 39.683 38.460 0.035 0.000 1.215 77 Y HN 0.701 nan 8.280 nan 0.000 0.451 78 L N 6.638 127.502 121.223 -0.600 0.000 2.464 78 L HA 0.614 4.954 4.340 0.000 0.000 0.266 78 L C -1.848 174.698 176.870 -0.541 0.000 0.965 78 L CA -0.679 53.936 54.840 -0.374 0.000 0.833 78 L CB 1.811 43.961 42.059 0.151 0.000 1.296 78 L HN 0.784 nan 8.230 nan 0.000 0.405 79 K N 3.863 124.043 120.400 -0.366 0.000 2.397 79 K HA 0.656 4.976 4.320 0.000 0.000 0.253 79 K C -1.702 174.834 176.600 -0.106 0.000 0.932 79 K CA -0.676 55.439 56.287 -0.287 0.000 0.795 79 K CB 2.114 34.422 32.500 -0.319 0.000 1.159 79 K HN 0.458 nan 8.250 nan 0.000 0.424 80 V N 5.206 125.052 119.914 -0.114 0.000 2.407 80 V HA 0.199 4.319 4.120 0.000 0.000 0.278 80 V C 0.659 176.706 176.094 -0.078 0.000 1.037 80 V CA -0.453 61.825 62.300 -0.037 0.000 0.900 80 V CB 1.120 32.946 31.823 0.006 0.000 0.983 80 V HN 0.887 nan 8.190 nan 0.000 0.459 81 H N 1.875 121.008 119.070 0.105 0.000 2.648 81 H HA 0.216 4.772 4.556 0.000 0.000 0.265 81 H C 0.681 176.104 175.328 0.158 0.000 0.961 81 H CA 0.344 56.495 56.048 0.172 0.000 1.185 81 H CB 1.280 31.089 29.762 0.078 0.000 1.449 81 H HN 0.565 nan 8.280 nan 0.000 0.523 82 S N 1.048 116.867 115.700 0.199 0.000 2.746 82 S HA 0.306 4.776 4.470 0.000 0.000 0.273 82 S C -1.292 173.357 174.600 0.081 0.000 1.172 82 S CA -0.937 57.282 58.200 0.031 0.000 1.116 82 S CB -0.047 63.135 63.200 -0.030 0.000 1.057 82 S HN 0.404 nan 8.310 nan 0.000 0.483 83 W N 4.595 125.853 121.300 -0.070 0.000 2.719 83 W HA 0.843 5.503 4.660 0.000 0.000 0.352 83 W C -2.420 174.063 176.519 -0.060 0.000 1.085 83 W CA -2.054 55.245 57.345 -0.077 0.000 1.187 83 W CB -0.828 28.582 29.460 -0.083 0.000 1.417 83 W HN 0.376 nan 8.180 nan 0.000 0.557 84 P HA 0.213 nan 4.420 nan 0.000 0.270 84 P C -2.264 175.085 177.300 0.082 0.000 1.223 84 P CA -0.829 62.377 63.100 0.176 0.000 0.785 84 P CB -0.121 31.627 31.700 0.080 0.000 0.923 85 P HA 0.172 nan 4.420 nan 0.000 0.272 85 P C -2.365 174.956 177.300 0.035 0.000 1.223 85 P CA -1.165 61.940 63.100 0.010 0.000 0.784 85 P CB -0.861 30.875 31.700 0.059 0.000 0.923 86 P HA 0.056 nan 4.420 nan 0.000 0.272 86 P C 0.651 178.056 177.300 0.176 0.000 1.223 86 P CA 0.123 63.286 63.100 0.105 0.000 0.784 86 P CB 0.102 31.879 31.700 0.129 0.000 0.923 87 T N -2.550 112.053 114.554 0.082 0.000 3.069 87 T HA 0.194 4.544 4.350 0.000 0.000 0.252 87 T C 0.331 175.097 174.700 0.110 0.000 1.053 87 T CA -0.179 61.950 62.100 0.049 0.000 0.964 87 T CB -0.249 68.564 68.868 -0.092 0.000 1.005 87 T HN 0.658 nan 8.240 nan 0.000 0.532 88 E N -0.813 119.338 120.200 -0.082 0.000 2.401 88 E HA 0.625 4.975 4.350 0.000 0.000 0.280 88 E C -0.304 175.801 176.600 -0.825 0.000 1.039 88 E CA -1.200 54.863 56.400 -0.561 0.000 0.814 88 E CB 1.254 30.794 29.700 -0.267 0.000 1.275 88 E HN 0.250 nan 8.360 nan 0.000 0.448 89 G N 0.943 109.007 108.800 -1.227 0.000 2.332 89 G HA2 0.173 4.133 3.960 0.000 0.000 0.265 89 G HA3 0.173 4.133 3.960 0.000 0.000 0.265 89 G C -1.682 172.835 174.900 -0.639 0.000 1.329 89 G CA -0.775 43.914 45.100 -0.686 0.000 0.949 89 G HN 0.533 nan 8.290 nan 0.000 0.476 90 E N -0.382 119.690 120.200 -0.214 0.000 2.246 90 E HA 0.607 4.957 4.350 0.000 0.000 0.266 90 E C -1.060 175.608 176.600 0.115 0.000 0.880 90 E CA -0.536 55.849 56.400 -0.026 0.000 0.762 90 E CB 2.583 32.274 29.700 -0.016 0.000 1.180 90 E HN 0.418 nan 8.360 nan 0.000 0.416 91 I N 2.379 123.083 120.570 0.224 0.000 2.465 91 I HA 0.295 4.465 4.170 0.000 0.000 0.291 91 I C -0.311 175.924 176.117 0.198 0.000 1.014 91 I CA -0.717 60.723 61.300 0.233 0.000 1.093 91 I CB 1.906 40.104 38.000 0.330 0.000 1.267 91 I HN 0.168 nan 8.210 nan 0.000 0.431 92 K N 4.166 124.642 120.400 0.126 0.000 2.213 92 K HA 0.529 4.849 4.320 0.000 0.000 0.270 92 K C -1.036 175.587 176.600 0.038 0.000 1.002 92 K CA -0.320 56.020 56.287 0.089 0.000 0.868 92 K CB 1.338 33.872 32.500 0.057 0.000 1.093 92 K HN 0.539 nan 8.250 nan 0.000 0.454 93 T N 2.385 116.941 114.554 0.002 0.000 2.807 93 T HA 0.258 4.608 4.350 0.000 0.000 0.279 93 T C -0.708 173.860 174.700 -0.220 0.000 0.993 93 T CA -0.496 61.503 62.100 -0.168 0.000 0.970 93 T CB 1.578 70.264 68.868 -0.302 0.000 0.950 93 T HN 0.424 nan 8.240 nan 0.000 0.441 94 T N 3.764 118.151 114.554 -0.277 0.000 2.771 94 T HA 0.571 4.921 4.350 0.000 0.000 0.281 94 T C -0.614 173.880 174.700 -0.344 0.000 0.982 94 T CA -0.384 61.608 62.100 -0.181 0.000 0.978 94 T CB 0.181 69.002 68.868 -0.079 0.000 0.930 94 T HN 0.315 nan 8.240 nan 0.000 0.447 95 F N 2.151 122.090 119.950 -0.019 0.000 2.422 95 F HA 0.597 5.124 4.527 0.000 0.000 0.333 95 F C 0.827 176.598 175.800 -0.048 0.000 1.095 95 F CA -0.808 57.147 58.000 -0.075 0.000 1.038 95 F CB 1.333 40.327 39.000 -0.009 0.000 1.156 95 F HN 0.272 nan 8.300 nan 0.000 0.483 96 E N 2.508 122.747 120.200 0.064 0.000 2.304 96 E HA 0.306 4.656 4.350 0.000 0.000 0.277 96 E C -2.775 173.881 176.600 0.093 0.000 0.898 96 E CA -2.411 54.029 56.400 0.067 0.000 0.764 96 E CB 2.292 32.006 29.700 0.023 0.000 1.216 96 E HN 0.137 nan 8.360 nan 0.000 0.419 97 P HA 0.216 nan 4.420 nan 0.000 0.268 97 P C 0.484 177.849 177.300 0.109 0.000 1.204 97 P CA 0.219 63.430 63.100 0.185 0.000 0.768 97 P CB 0.800 32.468 31.700 -0.053 0.000 0.842 98 I N 1.311 121.999 120.570 0.196 0.000 3.039 98 I HA 0.247 4.417 4.170 0.000 0.000 0.270 98 I C 0.760 177.061 176.117 0.306 0.000 1.150 98 I CA 0.582 62.011 61.300 0.213 0.000 1.448 98 I CB 0.266 38.338 38.000 0.121 0.000 1.197 98 I HN 0.341 nan 8.210 nan 0.000 0.450 99 A N 0.091 123.073 122.820 0.269 0.000 2.605 99 A HA 0.631 4.951 4.320 0.000 0.000 0.294 99 A C -0.656 177.046 177.584 0.196 0.000 1.062 99 A CA -0.385 51.789 52.037 0.229 0.000 0.682 99 A CB 0.989 20.047 19.000 0.097 0.000 1.278 99 A HN 0.078 nan 8.150 nan 0.000 0.410 100 T N -0.821 113.834 114.554 0.169 0.000 2.841 100 T HA 0.798 5.148 4.350 0.000 0.000 0.283 100 T C -0.668 174.067 174.700 0.059 0.000 1.000 100 T CA -0.559 61.611 62.100 0.117 0.000 0.977 100 T CB 1.587 70.542 68.868 0.145 0.000 0.979 100 T HN 0.811 nan 8.240 nan 0.000 0.446 101 T N 4.164 118.747 114.554 0.049 0.000 3.066 101 T HA 0.459 4.809 4.350 0.000 0.000 0.318 101 T C -2.977 171.745 174.700 0.036 0.000 0.979 101 T CA -0.993 61.129 62.100 0.035 0.000 1.025 101 T CB 1.473 70.363 68.868 0.036 0.000 1.002 101 T HN 0.403 nan 8.240 nan 0.000 0.453 102 P HA 0.206 nan 4.420 nan 0.000 0.265 102 P C -0.442 176.881 177.300 0.039 0.000 1.193 102 P CA -0.341 62.774 63.100 0.025 0.000 0.765 102 P CB 0.485 32.196 31.700 0.018 0.000 0.823 103 K N 3.262 123.693 120.400 0.053 0.000 2.701 103 K HA 0.426 4.746 4.320 0.000 0.000 0.212 103 K C 0.779 177.427 176.600 0.080 0.000 1.035 103 K CA -0.119 56.218 56.287 0.083 0.000 1.048 103 K CB 1.191 33.781 32.500 0.149 0.000 1.234 103 K HN 0.791 nan 8.250 nan 0.000 0.540 104 G N 2.046 110.879 108.800 0.055 0.000 2.591 104 G HA2 -0.420 3.540 3.960 0.000 0.000 0.298 104 G HA3 -0.420 3.540 3.960 0.000 0.000 0.298 104 G C 0.702 175.621 174.900 0.032 0.000 1.195 104 G CA 0.784 45.912 45.100 0.046 0.000 0.989 104 G HN 0.488 nan 8.290 nan 0.000 0.551 105 T N -0.345 114.229 114.554 0.032 0.000 3.252 105 T HA 0.366 4.716 4.350 0.000 0.000 0.250 105 T C 0.678 175.371 174.700 -0.013 0.000 1.123 105 T CA 1.032 63.141 62.100 0.014 0.000 1.006 105 T CB -0.329 68.550 68.868 0.019 0.000 0.992 105 T HN 0.609 nan 8.240 nan 0.000 0.547 106 N N 0.220 118.905 118.700 -0.025 0.000 2.545 106 N HA 0.690 5.430 4.740 0.000 0.000 0.289 106 N C -1.422 174.024 175.510 -0.107 0.000 1.279 106 N CA -0.671 52.297 53.050 -0.137 0.000 0.824 106 N CB 2.173 40.509 38.487 -0.252 0.000 1.395 106 N HN 0.030 nan 8.380 nan 0.000 0.526 107 V N 0.553 120.353 119.914 -0.190 0.000 2.841 107 V HA 0.418 4.538 4.120 0.000 0.000 0.310 107 V C -0.592 175.460 176.094 -0.070 0.000 1.090 107 V CA -0.800 61.451 62.300 -0.081 0.000 0.930 107 V CB 2.358 34.157 31.823 -0.040 0.000 1.014 107 V HN 0.334 nan 8.190 nan 0.000 0.425 108 V N 5.497 125.433 119.914 0.037 0.000 2.357 108 V HA 0.534 4.654 4.120 0.000 0.000 0.284 108 V C -0.330 175.806 176.094 0.070 0.000 1.018 108 V CA -0.399 61.961 62.300 0.100 0.000 0.841 108 V CB 1.580 33.490 31.823 0.145 0.000 0.991 108 V HN 0.738 nan 8.190 nan 0.000 0.437 109 I N 5.819 126.428 120.570 0.066 0.000 2.406 109 I HA 0.580 4.750 4.170 0.000 0.000 0.290 109 I C -0.806 175.317 176.117 0.010 0.000 0.999 109 I CA -0.508 60.819 61.300 0.045 0.000 1.124 109 I CB 1.661 39.666 38.000 0.008 0.000 1.289 109 I HN 0.354 nan 8.210 nan 0.000 0.441 110 V N 7.627 127.564 119.914 0.038 0.000 2.350 110 V HA 0.321 4.441 4.120 0.000 0.000 0.276 110 V C -0.169 175.984 176.094 0.097 0.000 1.028 110 V CA -0.427 61.881 62.300 0.014 0.000 0.860 110 V CB 0.924 32.764 31.823 0.028 0.000 0.990 110 V HN 0.648 nan 8.190 nan 0.000 0.453 111 H N 3.365 122.384 119.070 -0.084 0.000 2.539 111 H HA 0.625 5.181 4.556 0.000 0.000 0.332 111 H C 0.023 175.396 175.328 0.075 0.000 1.031 111 H CA -0.377 55.684 56.048 0.020 0.000 1.206 111 H CB 1.827 31.602 29.762 0.023 0.000 1.446 111 H HN 0.805 nan 8.280 nan 0.000 0.496 112 G N 2.045 110.776 108.800 -0.114 0.000 2.432 112 G HA2 0.461 4.421 3.960 0.000 0.000 0.331 112 G HA3 0.461 4.421 3.960 0.000 0.000 0.331 112 G C -1.107 173.705 174.900 -0.147 0.000 1.170 112 G CA -0.525 44.533 45.100 -0.071 0.000 0.943 112 G HN 0.597 nan 8.290 nan 0.000 0.483 113 S N -0.005 115.633 115.700 -0.104 0.000 2.556 113 S HA 0.709 5.179 4.470 0.000 0.000 0.271 113 S C -1.189 173.329 174.600 -0.137 0.000 1.135 113 S CA -1.046 57.009 58.200 -0.241 0.000 0.858 113 S CB 2.359 65.284 63.200 -0.459 0.000 1.114 113 S HN 0.556 nan 8.310 nan 0.000 0.468 114 K N 1.326 121.617 120.400 -0.182 0.000 2.426 114 K HA 0.621 4.941 4.320 0.000 0.000 0.254 114 K C -1.235 175.307 176.600 -0.097 0.000 0.936 114 K CA -0.656 55.578 56.287 -0.088 0.000 0.801 114 K CB 2.232 34.685 32.500 -0.078 0.000 1.139 114 K HN 0.624 nan 8.250 nan 0.000 0.424 115 S N 1.975 117.677 115.700 0.003 0.000 2.566 115 S HA 0.333 4.803 4.470 0.000 0.000 0.324 115 S C -0.276 174.365 174.600 0.069 0.000 1.081 115 S CA -0.885 57.348 58.200 0.054 0.000 1.105 115 S CB 1.021 64.327 63.200 0.177 0.000 0.981 115 S HN 0.440 nan 8.310 nan 0.000 0.464 116 V N 0.037 119.975 119.914 0.040 0.000 2.850 116 V HA 0.562 4.682 4.120 0.000 0.000 0.315 116 V C 0.057 176.185 176.094 0.057 0.000 1.064 116 V CA -1.108 61.209 62.300 0.028 0.000 0.979 116 V CB 1.500 33.323 31.823 -0.000 0.000 1.039 116 V HN 0.756 nan 8.190 nan 0.000 0.452 117 D N 2.195 122.619 120.400 0.040 0.000 2.450 117 D HA -0.037 4.603 4.640 0.000 0.000 0.247 117 D C 0.708 177.027 176.300 0.033 0.000 1.162 117 D CA 0.324 54.350 54.000 0.044 0.000 0.879 117 D CB 0.961 41.772 40.800 0.018 0.000 1.163 117 D HN 0.789 nan 8.370 nan 0.000 0.472 118 N N 3.766 122.491 118.700 0.042 0.000 2.381 118 N HA -0.141 4.599 4.740 0.000 0.000 0.182 118 N C 1.424 176.943 175.510 0.016 0.000 1.025 118 N CA 0.980 54.050 53.050 0.034 0.000 0.888 118 N CB 0.142 38.656 38.487 0.045 0.000 0.965 118 N HN 0.446 nan 8.380 nan 0.000 0.438 119 K N -0.908 119.495 120.400 0.005 0.000 2.214 119 K HA 0.065 4.385 4.320 0.000 0.000 0.201 119 K C 1.746 178.343 176.600 -0.005 0.000 1.049 119 K CA 1.032 57.317 56.287 -0.003 0.000 0.978 119 K CB -0.080 32.413 32.500 -0.013 0.000 0.842 119 K HN 0.216 nan 8.250 nan 0.000 0.474 120 S N -1.146 114.550 115.700 -0.006 0.000 2.486 120 S HA 0.141 4.611 4.470 0.000 0.000 0.220 120 S C 1.444 176.039 174.600 -0.009 0.000 1.011 120 S CA 0.655 58.849 58.200 -0.010 0.000 0.921 120 S CB 0.393 63.584 63.200 -0.015 0.000 0.785 120 S HN 0.536 nan 8.310 nan 0.000 0.517 121 G N 1.289 110.086 108.800 -0.004 0.000 2.184 121 G HA2 -0.334 3.626 3.960 0.000 0.000 0.264 121 G HA3 -0.334 3.626 3.960 0.000 0.000 0.264 121 G C -0.126 174.765 174.900 -0.015 0.000 0.975 121 G CA 0.414 45.510 45.100 -0.007 0.000 0.642 121 G HN 0.784 nan 8.290 nan 0.000 0.536 122 E N 0.272 120.462 120.200 -0.016 0.000 2.415 122 E HA 0.281 4.631 4.350 0.000 0.000 0.263 122 E C 0.495 177.077 176.600 -0.030 0.000 0.995 122 E CA -0.733 55.652 56.400 -0.025 0.000 0.915 122 E CB 0.232 29.917 29.700 -0.025 0.000 0.951 122 E HN 0.381 nan 8.360 nan 0.000 0.449 123 L N 6.759 127.949 121.223 -0.055 0.000 2.418 123 L HA 0.018 4.358 4.340 0.000 0.000 0.274 123 L C 0.321 177.163 176.870 -0.047 0.000 1.135 123 L CA 0.287 55.072 54.840 -0.092 0.000 0.870 123 L CB 0.512 42.438 42.059 -0.222 0.000 1.154 123 L HN 0.665 nan 8.230 nan 0.000 0.462 124 I N 4.654 125.206 120.570 -0.030 0.000 3.136 124 I HA 0.132 4.302 4.170 0.000 0.000 0.262 124 I C -0.076 175.957 176.117 -0.140 0.000 1.132 124 I CA 0.482 61.708 61.300 -0.124 0.000 1.450 124 I CB -0.775 37.094 38.000 -0.219 0.000 1.315 124 I HN 0.419 nan 8.210 nan 0.000 0.460 125 Y N 0.362 120.779 120.300 0.196 0.000 2.499 125 Y HA 0.540 5.090 4.550 0.000 0.000 0.347 125 Y C 0.097 176.113 175.900 0.194 0.000 0.987 125 Y CA -0.861 57.369 58.100 0.218 0.000 1.044 125 Y CB 1.782 40.314 38.460 0.120 0.000 1.245 125 Y HN -0.197 nan 8.280 nan 0.000 0.461 126 S N 2.266 118.216 115.700 0.416 0.000 2.513 126 S HA 0.535 5.005 4.470 0.000 0.000 0.299 126 S C -1.057 173.633 174.600 0.150 0.000 1.087 126 S CA -1.072 57.287 58.200 0.266 0.000 1.012 126 S CB 1.110 64.539 63.200 0.382 0.000 1.044 126 S HN 0.556 nan 8.310 nan 0.000 0.485 127 N N 1.638 120.401 118.700 0.105 0.000 2.225 127 N HA 0.357 5.098 4.740 0.000 0.000 0.298 127 N C -1.461 174.083 175.510 0.057 0.000 1.076 127 N CA -0.492 52.592 53.050 0.058 0.000 0.792 127 N CB 2.275 40.855 38.487 0.155 0.000 1.498 127 N HN 0.617 nan 8.380 nan 0.000 0.474 128 E N 0.909 121.103 120.200 -0.010 0.000 2.255 128 E HA 0.498 4.848 4.350 0.000 0.000 0.256 128 E C -1.159 175.351 176.600 -0.150 0.000 0.887 128 E CA -0.679 55.728 56.400 0.012 0.000 0.782 128 E CB 2.006 31.792 29.700 0.144 0.000 1.214 128 E HN 0.567 nan 8.360 nan 0.000 0.417 129 A N 2.601 125.375 122.820 -0.077 0.000 2.317 129 A HA 0.626 4.946 4.320 0.000 0.000 0.327 129 A C -0.244 177.132 177.584 -0.348 0.000 1.178 129 A CA -0.467 51.524 52.037 -0.077 0.000 0.817 129 A CB 1.302 20.242 19.000 -0.101 0.000 1.189 129 A HN 0.430 nan 8.150 nan 0.000 0.489 130 T N 2.649 117.064 114.554 -0.231 0.000 2.770 130 T HA 0.548 4.898 4.350 0.000 0.000 0.283 130 T C -1.386 173.210 174.700 -0.174 0.000 0.988 130 T CA 0.209 62.197 62.100 -0.186 0.000 0.957 130 T CB 0.078 68.940 68.868 -0.010 0.000 0.930 130 T HN 0.390 nan 8.240 nan 0.000 0.443 131 Y N 2.039 122.399 120.300 0.099 0.000 2.352 131 Y HA 0.582 5.132 4.550 0.000 0.000 0.339 131 Y C -0.374 175.613 175.900 0.145 0.000 0.992 131 Y CA -1.962 56.195 58.100 0.095 0.000 1.100 131 Y CB 1.031 39.419 38.460 -0.121 0.000 1.192 131 Y HN 0.635 nan 8.280 nan 0.000 0.458 132 F N 5.133 125.223 119.950 0.233 0.000 2.385 132 F HA 0.664 5.191 4.527 0.000 0.000 0.360 132 F C -0.972 174.928 175.800 0.166 0.000 1.122 132 F CA -1.059 57.037 58.000 0.160 0.000 1.090 132 F CB 0.241 39.319 39.000 0.132 0.000 1.150 132 F HN 0.332 nan 8.300 nan 0.000 0.472 133 I N 7.092 127.393 120.570 -0.448 0.000 2.410 133 I HA 0.407 4.577 4.170 0.000 0.000 0.286 133 I C -0.034 175.805 176.117 -0.462 0.000 1.009 133 I CA -0.842 60.299 61.300 -0.265 0.000 1.111 133 I CB 1.434 39.442 38.000 0.012 0.000 1.262 133 I HN 0.500 nan 8.210 nan 0.000 0.443 134 R N 3.874 124.182 120.500 -0.320 0.000 2.679 134 R HA 0.211 4.551 4.340 0.000 0.000 0.269 134 R C 0.104 176.356 176.300 -0.080 0.000 1.076 134 R CA -0.322 55.659 56.100 -0.199 0.000 1.160 134 R CB 0.217 30.497 30.300 -0.034 0.000 1.054 134 R HN 0.656 nan 8.270 nan 0.000 0.507 135 N N -0.485 118.184 118.700 -0.052 0.000 2.688 135 N HA -0.229 4.512 4.740 0.000 0.000 0.258 135 N C -1.115 174.396 175.510 0.002 0.000 1.016 135 N CA 0.291 53.331 53.050 -0.016 0.000 0.747 135 N CB -0.737 37.745 38.487 -0.008 0.000 0.895 135 N HN 0.393 nan 8.380 nan 0.000 0.543 136 C N 0.715 120.012 119.300 -0.004 0.000 2.888 136 C HA 0.527 4.987 4.460 0.000 0.000 0.308 136 C C -1.109 173.889 174.990 0.012 0.000 1.213 136 C CA -0.488 58.547 59.018 0.029 0.000 1.461 136 C CB 1.943 29.710 27.740 0.047 0.000 1.934 136 C HN 0.453 nan 8.230 nan 0.000 0.474 137 Q N 1.840 121.656 119.800 0.026 0.000 2.399 137 Q HA 0.921 5.261 4.340 0.000 0.000 0.276 137 Q C -0.653 175.360 176.000 0.021 0.000 1.098 137 Q CA -0.198 55.616 55.803 0.018 0.000 0.827 137 Q CB 2.015 30.764 28.738 0.019 0.000 1.386 137 Q HN 1.118 nan 8.270 nan 0.000 0.443 138 A N 0.711 123.544 122.820 0.021 0.000 2.597 138 A HA 0.503 4.823 4.320 0.000 0.000 0.292 138 A C -1.596 176.007 177.584 0.031 0.000 1.057 138 A CA -0.931 51.125 52.037 0.030 0.000 0.674 138 A CB 0.921 19.943 19.000 0.037 0.000 1.278 138 A HN 0.616 nan 8.150 nan 0.000 0.416 139 D N 1.453 121.877 120.400 0.040 0.000 2.423 139 D HA 0.024 4.664 4.640 0.000 0.000 0.238 139 D C -0.013 176.299 176.300 0.021 0.000 1.142 139 D CA 0.416 54.434 54.000 0.029 0.000 0.884 139 D CB 0.584 41.406 40.800 0.037 0.000 1.199 139 D HN 0.493 nan 8.370 nan 0.000 0.438 140 N N 2.633 121.332 118.700 -0.001 0.000 2.448 140 N HA -0.002 4.738 4.740 0.000 0.000 0.250 140 N C -0.832 174.643 175.510 -0.059 0.000 1.136 140 N CA 0.224 53.264 53.050 -0.017 0.000 0.953 140 N CB 0.125 38.602 38.487 -0.016 0.000 1.251 140 N HN 0.202 nan 8.380 nan 0.000 0.502 141 K N 1.583 121.932 120.400 -0.085 0.000 2.477 141 K HA 0.461 4.781 4.320 0.000 0.000 0.255 141 K C -1.164 175.271 176.600 -0.275 0.000 0.952 141 K CA -0.871 55.270 56.287 -0.244 0.000 0.826 141 K CB 2.536 34.787 32.500 -0.415 0.000 1.331 141 K HN 0.033 nan 8.250 nan 0.000 0.437 142 V N 2.873 122.568 119.914 -0.364 0.000 2.444 142 V HA 0.255 4.375 4.120 0.000 0.000 0.294 142 V C -0.613 175.269 176.094 -0.352 0.000 1.022 142 V CA -0.538 61.617 62.300 -0.242 0.000 0.850 142 V CB 1.092 32.849 31.823 -0.110 0.000 0.992 142 V HN 0.785 nan 8.190 nan 0.000 0.426 143 Y N 2.527 122.843 120.300 0.027 0.000 2.498 143 Y HA 0.705 5.255 4.550 0.000 0.000 0.259 143 Y C 0.999 176.915 175.900 0.027 0.000 1.086 143 Y CA 0.523 58.641 58.100 0.031 0.000 1.287 143 Y CB 0.738 39.225 38.460 0.046 0.000 1.146 143 Y HN 0.686 nan 8.280 nan 0.000 0.523 144 A N -0.701 122.213 122.820 0.157 0.000 2.594 144 A HA 0.469 4.789 4.320 0.000 0.000 0.295 144 A C -1.463 176.153 177.584 0.054 0.000 1.071 144 A CA -0.919 51.176 52.037 0.097 0.000 0.685 144 A CB 0.864 19.925 19.000 0.102 0.000 1.285 144 A HN -0.035 nan 8.150 nan 0.000 0.405 145 D N 0.698 121.118 120.400 0.035 0.000 2.357 145 D HA 0.411 5.051 4.640 0.000 0.000 0.242 145 D C -0.038 176.268 176.300 0.010 0.000 1.153 145 D CA 0.361 54.370 54.000 0.014 0.000 0.918 145 D CB 0.652 41.458 40.800 0.010 0.000 1.181 145 D HN 0.462 nan 8.370 nan 0.000 0.435 146 R N 0.773 121.263 120.500 -0.017 0.000 2.740 146 R HA 0.440 4.780 4.340 0.000 0.000 0.282 146 R C -2.303 173.959 176.300 -0.064 0.000 0.969 146 R CA -1.631 54.441 56.100 -0.047 0.000 0.918 146 R CB 1.233 31.484 30.300 -0.081 0.000 1.175 146 R HN 0.212 nan 8.270 nan 0.000 0.464 147 P HA 0.004 nan 4.420 nan 0.000 0.266 147 P C 0.162 177.401 177.300 -0.101 0.000 1.195 147 P CA 0.049 63.113 63.100 -0.061 0.000 0.768 147 P CB 0.708 32.377 31.700 -0.050 0.000 0.838 148 A N 2.298 125.099 122.820 -0.031 0.000 1.940 148 A HA -0.225 4.095 4.320 0.000 0.000 0.219 148 A C 1.914 179.446 177.584 -0.085 0.000 1.176 148 A CA 1.292 53.292 52.037 -0.062 0.000 0.631 148 A CB -1.533 17.454 19.000 -0.022 0.000 0.814 148 A HN 0.578 nan 8.150 nan 0.000 0.446 149 F N 0.600 120.497 119.950 -0.088 0.000 2.161 149 F HA -0.121 4.406 4.527 0.000 0.000 0.300 149 F C 2.508 178.258 175.800 -0.084 0.000 1.089 149 F CA 1.225 59.245 58.000 0.033 0.000 1.282 149 F CB -0.105 39.028 39.000 0.223 0.000 1.010 149 F HN 0.260 nan 8.300 nan 0.000 0.485 150 A N -1.117 121.525 122.820 -0.297 0.000 2.014 150 A HA -0.105 4.215 4.320 0.000 0.000 0.218 150 A C 1.977 179.415 177.584 -0.243 0.000 1.163 150 A CA 1.818 53.575 52.037 -0.466 0.000 0.652 150 A CB -1.104 17.381 19.000 -0.859 0.000 0.808 150 A HN 0.436 nan 8.150 nan 0.000 0.449 151 T N -3.419 110.978 114.554 -0.261 0.000 3.054 151 T HA 0.121 4.471 4.350 0.000 0.000 0.255 151 T C 0.552 175.051 174.700 -0.336 0.000 1.035 151 T CA -0.214 61.744 62.100 -0.237 0.000 0.941 151 T CB -0.367 68.390 68.868 -0.185 0.000 1.026 151 T HN 0.223 nan 8.240 nan 0.000 0.533 152 N N 2.211 120.591 118.700 -0.532 0.000 2.454 152 N HA 0.034 4.774 4.740 0.000 0.000 0.260 152 N C 0.882 175.887 175.510 -0.842 0.000 1.218 152 N CA 0.063 52.586 53.050 -0.878 0.000 0.904 152 N CB 1.076 38.606 38.487 -1.594 0.000 1.065 152 N HN 0.161 nan 8.380 nan 0.000 0.462 153 Q N 2.772 122.217 119.800 -0.592 0.000 2.378 153 Q HA 0.042 4.382 4.340 0.000 0.000 0.205 153 Q C -0.114 175.733 176.000 -0.255 0.000 0.954 153 Q CA 0.106 55.700 55.803 -0.348 0.000 0.901 153 Q CB -0.244 28.347 28.738 -0.245 0.000 0.981 153 Q HN 0.660 nan 8.270 nan 0.000 0.483 154 F N 0.184 119.979 119.950 -0.260 0.000 2.861 154 F HA -0.247 4.280 4.527 0.000 0.000 0.230 154 F C 0.068 175.699 175.800 -0.280 0.000 1.020 154 F CA -0.055 57.778 58.000 -0.279 0.000 0.852 154 F CB -2.227 36.579 39.000 -0.324 0.000 0.724 154 F HN 0.045 nan 8.300 nan 0.000 0.843 155 L N 0.758 121.904 121.223 -0.129 0.000 2.601 155 L HA 0.113 4.453 4.340 0.000 0.000 0.277 155 L C 1.220 177.914 176.870 -0.293 0.000 1.219 155 L CA 0.197 54.924 54.840 -0.189 0.000 0.915 155 L CB 0.122 42.076 42.059 -0.175 0.000 1.160 155 L HN 0.471 nan 8.230 nan 0.000 0.494 156 A N 6.884 129.465 122.820 -0.398 0.000 2.515 156 A HA 0.341 4.661 4.320 0.000 0.000 0.263 156 A C -1.896 175.247 177.584 -0.735 0.000 1.096 156 A CA -1.070 50.491 52.037 -0.792 0.000 0.769 156 A CB -0.673 17.864 19.000 -0.771 0.000 1.040 156 A HN 0.489 nan 8.150 nan 0.000 0.505 157 P HA 0.078 nan 4.420 nan 0.000 0.268 157 P C 0.459 177.554 177.300 -0.342 0.000 1.208 157 P CA -0.049 62.732 63.100 -0.533 0.000 0.777 157 P CB 0.546 31.960 31.700 -0.477 0.000 0.875 158 K N 0.831 121.159 120.400 -0.120 0.000 2.217 158 K HA -0.071 4.249 4.320 0.000 0.000 0.202 158 K C 1.152 177.817 176.600 0.108 0.000 1.051 158 K CA 0.673 56.957 56.287 -0.006 0.000 0.952 158 K CB -0.084 32.411 32.500 -0.008 0.000 0.736 158 K HN 0.541 nan 8.250 nan 0.000 0.453 159 R N 1.132 121.720 120.500 0.146 0.000 2.784 159 R HA 0.244 4.584 4.340 0.000 0.000 0.266 159 R C -0.259 176.250 176.300 0.347 0.000 1.044 159 R CA -0.127 56.095 56.100 0.204 0.000 1.151 159 R CB 0.286 30.694 30.300 0.180 0.000 1.037 159 R HN -0.124 nan 8.270 nan 0.000 0.478 160 A N 2.902 125.843 122.820 0.200 0.000 2.555 160 A HA 0.202 4.522 4.320 0.000 0.000 0.233 160 A C -1.922 175.673 177.584 0.017 0.000 1.060 160 A CA -1.080 51.028 52.037 0.117 0.000 0.759 160 A CB -0.540 18.478 19.000 0.029 0.000 0.995 160 A HN 0.662 nan 8.150 nan 0.000 0.506 161 P HA 0.059 nan 4.420 nan 0.000 0.266 161 P C -0.031 177.024 177.300 -0.407 0.000 1.195 161 P CA -0.087 62.475 63.100 -0.897 0.000 0.768 161 P CB 0.495 31.649 31.700 -0.909 0.000 0.838 162 D N 0.153 120.358 120.400 -0.325 0.000 2.224 162 D HA -0.086 4.554 4.640 0.000 0.000 0.205 162 D C 0.141 176.486 176.300 0.074 0.000 0.965 162 D CA 1.743 55.721 54.000 -0.037 0.000 0.852 162 D CB 0.034 40.882 40.800 0.079 0.000 0.947 162 D HN 0.398 nan 8.370 nan 0.000 0.494 163 Y N 0.112 120.327 120.300 -0.141 0.000 2.513 163 Y HA 0.337 4.887 4.550 0.000 0.000 0.340 163 Y C -1.505 174.297 175.900 -0.163 0.000 1.055 163 Y CA -0.996 57.048 58.100 -0.094 0.000 1.020 163 Y CB 1.579 40.054 38.460 0.025 0.000 1.301 163 Y HN -0.326 nan 8.280 nan 0.000 0.453 164 Q N 4.828 124.183 119.800 -0.742 0.000 2.271 164 Q HA 0.735 5.075 4.340 0.000 0.000 0.268 164 Q C -2.445 173.052 176.000 -0.838 0.000 1.021 164 Q CA -0.755 54.674 55.803 -0.622 0.000 0.802 164 Q CB 2.398 30.910 28.738 -0.376 0.000 1.282 164 Q HN 0.698 nan 8.270 nan 0.000 0.431 165 V N 3.268 122.822 119.914 -0.600 0.000 2.808 165 V HA 0.447 4.567 4.120 0.000 0.000 0.308 165 V C -1.697 174.286 176.094 -0.185 0.000 1.099 165 V CA -0.598 61.466 62.300 -0.394 0.000 0.920 165 V CB 2.355 33.974 31.823 -0.341 0.000 1.014 165 V HN 0.895 nan 8.190 nan 0.000 0.425 166 D N 3.865 124.189 120.400 -0.127 0.000 2.210 166 D HA 0.556 5.196 4.640 0.000 0.000 0.249 166 D C -0.601 175.676 176.300 -0.038 0.000 1.062 166 D CA 0.161 54.121 54.000 -0.067 0.000 0.891 166 D CB 2.013 42.780 40.800 -0.055 0.000 1.186 166 D HN 0.342 nan 8.370 nan 0.000 0.432 167 V N 4.021 123.925 119.914 -0.017 0.000 2.385 167 V HA 0.266 4.386 4.120 0.000 0.000 0.277 167 V C -2.357 173.739 176.094 0.003 0.000 1.012 167 V CA -1.661 60.636 62.300 -0.006 0.000 0.832 167 V CB 1.553 33.373 31.823 -0.004 0.000 1.028 167 V HN 0.354 nan 8.190 nan 0.000 0.436 168 P HA 0.136 nan 4.420 nan 0.000 0.268 168 P C -0.507 176.801 177.300 0.013 0.000 1.204 168 P CA 0.167 63.275 63.100 0.012 0.000 0.768 168 P CB 0.766 32.472 31.700 0.011 0.000 0.842 169 V N 3.337 123.263 119.914 0.021 0.000 2.347 169 V HA 0.198 4.318 4.120 0.000 0.000 0.280 169 V C 0.686 176.799 176.094 0.031 0.000 1.021 169 V CA -0.481 61.831 62.300 0.020 0.000 0.847 169 V CB 1.169 33.005 31.823 0.022 0.000 0.990 169 V HN 0.577 nan 8.190 nan 0.000 0.444 170 S N 3.603 119.320 115.700 0.028 0.000 2.558 170 S HA 0.006 4.476 4.470 0.000 0.000 0.288 170 S C 1.384 176.012 174.600 0.046 0.000 1.318 170 S CA -0.225 57.996 58.200 0.035 0.000 1.056 170 S CB 0.541 63.762 63.200 0.034 0.000 0.853 170 S HN 0.780 nan 8.310 nan 0.000 0.505 171 E N 2.300 122.529 120.200 0.047 0.000 2.219 171 E HA -0.156 4.194 4.350 0.000 0.000 0.198 171 E C 0.532 177.170 176.600 0.063 0.000 0.998 171 E CA 1.263 57.697 56.400 0.056 0.000 0.818 171 E CB -0.063 29.664 29.700 0.045 0.000 0.741 171 E HN 0.668 nan 8.360 nan 0.000 0.477 172 D N -0.486 119.948 120.400 0.058 0.000 2.369 172 D HA -0.002 4.638 4.640 0.000 0.000 0.211 172 D C 1.700 178.043 176.300 0.072 0.000 1.077 172 D CA -0.160 53.878 54.000 0.063 0.000 0.842 172 D CB 0.168 40.999 40.800 0.052 0.000 0.947 172 D HN 0.075 nan 8.370 nan 0.000 0.509 173 L N 1.369 122.634 121.223 0.070 0.000 2.083 173 L HA -0.042 4.298 4.340 0.000 0.000 0.209 173 L C 2.100 179.036 176.870 0.109 0.000 1.083 173 L CA 1.390 56.273 54.840 0.071 0.000 0.752 173 L CB -0.427 41.657 42.059 0.042 0.000 0.899 173 L HN -0.028 nan 8.230 nan 0.000 0.433 174 A N -0.665 122.234 122.820 0.133 0.000 1.969 174 A HA -0.062 4.258 4.320 0.000 0.000 0.218 174 A C 2.436 180.152 177.584 0.220 0.000 1.169 174 A CA 1.469 53.641 52.037 0.225 0.000 0.635 174 A CB -0.987 18.164 19.000 0.252 0.000 0.810 174 A HN 0.533 nan 8.150 nan 0.000 0.445 175 A N -0.753 122.157 122.820 0.149 0.000 1.972 175 A HA 0.002 4.322 4.320 0.000 0.000 0.219 175 A C 2.095 179.730 177.584 0.086 0.000 1.169 175 A CA 1.695 53.800 52.037 0.114 0.000 0.635 175 A CB -0.428 18.625 19.000 0.087 0.000 0.810 175 A HN 0.564 nan 8.150 nan 0.000 0.446 176 L N -2.293 118.981 121.223 0.085 0.000 2.127 176 L HA 0.035 4.375 4.340 0.000 0.000 0.203 176 L C 2.264 179.151 176.870 0.028 0.000 1.080 176 L CA 1.799 56.675 54.840 0.059 0.000 0.768 176 L CB -0.723 41.375 42.059 0.064 0.000 0.924 176 L HN 0.496 nan 8.230 nan 0.000 0.444 177 Y N 1.292 121.550 120.300 -0.070 0.000 2.224 177 Y HA -0.259 4.291 4.550 0.000 0.000 0.289 177 Y C 2.628 178.380 175.900 -0.247 0.000 1.146 177 Y CA 2.094 60.093 58.100 -0.169 0.000 1.182 177 Y CB -0.222 38.075 38.460 -0.273 0.000 0.983 177 Y HN 0.295 nan 8.280 nan 0.000 0.524 178 R N 0.234 120.625 120.500 -0.182 0.000 2.193 178 R HA -0.131 4.209 4.340 0.000 0.000 0.229 178 R C 1.635 177.815 176.300 -0.201 0.000 1.110 178 R CA 1.730 57.724 56.100 -0.177 0.000 0.988 178 R CB -1.077 29.292 30.300 0.115 0.000 0.871 178 R HN 0.421 nan 8.270 nan 0.000 0.458 179 L N 1.011 122.145 121.223 -0.148 0.000 2.465 179 L HA 0.009 4.349 4.340 0.000 0.000 0.224 179 L C 1.655 178.455 176.870 -0.117 0.000 1.145 179 L CA 0.618 55.404 54.840 -0.089 0.000 0.834 179 L CB -0.175 41.870 42.059 -0.022 0.000 0.944 179 L HN 0.194 nan 8.230 nan 0.000 0.451 180 S N -0.495 115.061 115.700 -0.240 0.000 2.561 180 S HA 0.128 4.598 4.470 0.000 0.000 0.225 180 S C 1.506 175.929 174.600 -0.296 0.000 0.977 180 S CA 0.921 58.996 58.200 -0.208 0.000 0.926 180 S CB 0.429 63.483 63.200 -0.242 0.000 0.769 180 S HN 0.703 nan 8.310 nan 0.000 0.533 181 G N 0.897 109.474 108.800 -0.371 0.000 3.505 181 G HA2 -0.124 3.836 3.960 0.000 0.000 0.210 181 G HA3 -0.124 3.836 3.960 0.000 0.000 0.210 181 G C -0.339 174.196 174.900 -0.608 0.000 1.047 181 G CA -0.347 44.519 45.100 -0.390 0.000 0.884 181 G HN 0.371 nan 8.290 nan 0.000 0.434 182 D N 1.549 121.393 120.400 -0.927 0.000 2.435 182 D HA 0.352 4.992 4.640 0.000 0.000 0.230 182 D C 1.398 177.594 176.300 -0.174 0.000 1.215 182 D CA -0.416 53.075 54.000 -0.849 0.000 0.947 182 D CB 0.428 40.750 40.800 -0.797 0.000 1.048 182 D HN 0.117 nan 8.370 nan 0.000 0.512 183 R N 2.249 122.676 120.500 -0.123 0.000 2.320 183 R HA 0.017 4.358 4.340 0.000 0.000 0.211 183 R C 0.456 176.753 176.300 -0.005 0.000 0.931 183 R CA -0.280 55.807 56.100 -0.022 0.000 1.071 183 R CB -0.925 29.350 30.300 -0.043 0.000 1.025 183 R HN 0.343 nan 8.270 nan 0.000 0.495 184 N N 2.995 121.707 118.700 0.019 0.000 2.315 184 N HA -0.066 4.674 4.740 0.000 0.000 0.270 184 N C -1.704 173.730 175.510 -0.126 0.000 1.329 184 N CA -0.989 52.028 53.050 -0.055 0.000 0.860 184 N CB 1.072 39.561 38.487 0.004 0.000 1.095 184 N HN -0.052 nan 8.380 nan 0.000 0.487 185 P HA -0.108 nan 4.420 nan 0.000 0.225 185 P C 1.524 178.751 177.300 -0.121 0.000 1.148 185 P CA 0.330 63.300 63.100 -0.215 0.000 0.779 185 P CB 0.191 31.564 31.700 -0.545 0.000 0.780 186 L N -0.384 120.698 121.223 -0.235 0.000 2.129 186 L HA -0.188 4.153 4.340 0.000 0.000 0.212 186 L C 1.791 178.430 176.870 -0.385 0.000 1.087 186 L CA 2.005 56.682 54.840 -0.271 0.000 0.757 186 L CB -1.035 40.752 42.059 -0.453 0.000 0.896 186 L HN 0.132 nan 8.230 nan 0.000 0.434 187 H N -1.956 117.042 119.070 -0.120 0.000 2.539 187 H HA 0.173 4.729 4.556 0.000 0.000 0.267 187 H C 1.412 176.738 175.328 -0.003 0.000 0.982 187 H CA 1.048 57.003 56.048 -0.156 0.000 1.146 187 H CB 0.823 30.304 29.762 -0.469 0.000 1.382 187 H HN 0.438 nan 8.280 nan 0.000 0.577 188 I N -0.556 120.067 120.570 0.089 0.000 4.881 188 I HA 0.057 4.227 4.170 0.000 0.000 0.319 188 I C -0.526 175.653 176.117 0.104 0.000 1.205 188 I CA 0.141 61.507 61.300 0.109 0.000 1.368 188 I CB 1.135 39.203 38.000 0.112 0.000 1.484 188 I HN -0.173 nan 8.210 nan 0.000 0.486 189 D N 1.560 122.032 120.400 0.121 0.000 2.359 189 D HA 0.307 4.947 4.640 0.000 0.000 0.230 189 D C -1.903 174.487 176.300 0.150 0.000 1.118 189 D CA -2.425 51.670 54.000 0.159 0.000 0.844 189 D CB 2.004 42.964 40.800 0.266 0.000 1.059 189 D HN 0.018 nan 8.370 nan 0.000 0.493 190 P HA -0.124 nan 4.420 nan 0.000 0.216 190 P C 1.004 178.340 177.300 0.062 0.000 1.150 190 P CA 0.800 63.950 63.100 0.085 0.000 0.837 190 P CB 0.346 32.079 31.700 0.055 0.000 0.786 191 N N -1.201 117.510 118.700 0.020 0.000 2.069 191 N HA -0.135 4.605 4.740 0.000 0.000 0.191 191 N C 1.568 176.997 175.510 -0.136 0.000 1.031 191 N CA 1.264 54.263 53.050 -0.085 0.000 0.852 191 N CB -0.988 37.400 38.487 -0.166 0.000 1.018 191 N HN 0.169 nan 8.380 nan 0.000 0.423 192 F N 1.499 121.457 119.950 0.013 0.000 2.146 192 F HA 0.001 4.528 4.527 0.000 0.000 0.298 192 F C 2.428 178.246 175.800 0.030 0.000 1.096 192 F CA 0.820 58.824 58.000 0.007 0.000 1.275 192 F CB -0.686 38.308 39.000 -0.010 0.000 1.008 192 F HN 0.004 nan 8.300 nan 0.000 0.480 193 A N 0.011 122.964 122.820 0.223 0.000 1.883 193 A HA -0.237 4.083 4.320 0.000 0.000 0.217 193 A C 2.260 179.970 177.584 0.209 0.000 1.186 193 A CA 1.889 54.072 52.037 0.243 0.000 0.624 193 A CB -0.637 18.497 19.000 0.222 0.000 0.822 193 A HN 0.328 nan 8.150 nan 0.000 0.444 194 K N -1.006 119.462 120.400 0.113 0.000 2.097 194 K HA -0.069 4.251 4.320 0.000 0.000 0.205 194 K C 2.154 178.749 176.600 -0.008 0.000 1.050 194 K CA 0.877 57.192 56.287 0.047 0.000 0.938 194 K CB -0.454 32.056 32.500 0.015 0.000 0.718 194 K HN 0.480 nan 8.250 nan 0.000 0.442 195 G N 1.365 110.155 108.800 -0.017 0.000 2.469 195 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 195 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 195 G C 1.358 176.242 174.900 -0.026 0.000 1.136 195 G CA 1.056 46.136 45.100 -0.033 0.000 0.759 195 G HN 0.374 nan 8.290 nan 0.000 0.562 196 A N -0.692 122.127 122.820 -0.001 0.000 2.302 196 A HA 0.471 4.791 4.320 0.000 0.000 0.219 196 A C 1.170 178.497 177.584 -0.429 0.000 1.243 196 A CA 0.825 52.805 52.037 -0.096 0.000 0.856 196 A CB -0.240 18.806 19.000 0.077 0.000 0.893 196 A HN 0.315 nan 8.150 nan 0.000 0.491 197 K N -2.201 118.021 120.400 -0.296 0.000 3.251 197 K HA -0.157 4.163 4.320 0.000 0.000 0.282 197 K C -1.001 175.322 176.600 -0.463 0.000 1.201 197 K CA 0.873 56.955 56.287 -0.342 0.000 0.827 197 K CB -2.330 29.968 32.500 -0.338 0.000 1.286 197 K HN 0.459 nan 8.250 nan 0.000 0.503 198 F N -0.048 119.947 119.950 0.076 0.000 2.492 198 F HA 0.364 4.891 4.527 0.000 0.000 0.327 198 F C -1.062 174.815 175.800 0.128 0.000 1.079 198 F CA -2.462 55.621 58.000 0.138 0.000 0.967 198 F CB 0.969 40.065 39.000 0.160 0.000 1.169 198 F HN -0.224 nan 8.300 nan 0.000 0.472 199 P HA -0.065 nan 4.420 nan 0.000 0.225 199 P C -0.619 176.747 177.300 0.110 0.000 1.156 199 P CA 1.237 64.421 63.100 0.139 0.000 0.787 199 P CB 0.426 32.151 31.700 0.043 0.000 0.802 200 K N -2.495 118.025 120.400 0.200 0.000 2.617 200 K HA 0.547 4.867 4.320 0.000 0.000 0.293 200 K C -3.435 173.328 176.600 0.272 0.000 1.034 200 K CA -2.413 53.967 56.287 0.155 0.000 0.884 200 K CB 0.173 32.688 32.500 0.025 0.000 1.541 200 K HN -0.387 nan 8.250 nan 0.000 0.409 201 P HA 0.091 nan 4.420 nan 0.000 0.268 201 P C -0.486 176.931 177.300 0.195 0.000 1.205 201 P CA -0.206 62.989 63.100 0.158 0.000 0.771 201 P CB 0.238 32.010 31.700 0.121 0.000 0.858 202 I N 0.032 120.601 120.570 -0.001 0.000 2.577 202 I HA 0.478 4.648 4.170 0.000 0.000 0.305 202 I C -0.212 175.919 176.117 0.023 0.000 0.986 202 I CA -1.448 59.759 61.300 -0.154 0.000 1.189 202 I CB 1.054 38.704 38.000 -0.583 0.000 1.355 202 I HN 0.042 nan 8.210 nan 0.000 0.476 203 L N 4.083 125.269 121.223 -0.061 0.000 2.461 203 L HA 0.207 4.547 4.340 0.000 0.000 0.272 203 L C -0.070 176.684 176.870 -0.194 0.000 1.197 203 L CA 0.494 55.301 54.840 -0.055 0.000 0.836 203 L CB -0.081 41.931 42.059 -0.078 0.000 1.105 203 L HN 0.525 nan 8.230 nan 0.000 0.477 204 H N 3.051 121.806 119.070 -0.526 0.000 3.004 204 H HA 0.300 4.856 4.556 0.000 0.000 0.316 204 H C 0.850 175.931 175.328 -0.411 0.000 1.014 204 H CA 0.624 56.257 56.048 -0.691 0.000 1.454 204 H CB -0.013 29.361 29.762 -0.647 0.000 1.472 204 H HN 0.841 nan 8.280 nan 0.000 0.571 208 T N 0.186 114.684 114.554 -0.092 0.000 2.684 208 T HA -0.154 4.196 4.350 0.000 0.000 0.267 208 T C 1.246 176.042 174.700 0.159 0.000 1.036 208 T CA 2.390 64.516 62.100 0.045 0.000 1.148 208 T CB -0.565 68.359 68.868 0.094 0.000 0.863 208 T HN 0.656 nan 8.240 nan 0.000 0.436 209 Y N 1.695 122.066 120.300 0.118 0.000 2.081 209 Y HA -0.149 4.401 4.550 0.000 0.000 0.280 209 Y C 2.593 178.558 175.900 0.108 0.000 1.163 209 Y CA 1.625 59.829 58.100 0.173 0.000 1.135 209 Y CB -0.798 37.811 38.460 0.248 0.000 0.970 209 Y HN 0.213 nan 8.280 nan 0.000 0.498 210 G N -0.269 108.707 108.800 0.293 0.000 2.402 210 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 210 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 210 G C 1.664 176.579 174.900 0.025 0.000 1.162 210 G CA 1.081 46.290 45.100 0.181 0.000 0.777 210 G HN 0.439 nan 8.290 nan 0.000 0.539 211 L N 0.848 122.060 121.223 -0.019 0.000 2.042 211 L HA -0.113 4.227 4.340 0.000 0.000 0.210 211 L C 3.216 180.060 176.870 -0.043 0.000 1.076 211 L CA 1.253 56.067 54.840 -0.043 0.000 0.749 211 L CB -0.348 41.687 42.059 -0.041 0.000 0.893 211 L HN 0.177 nan 8.230 nan 0.000 0.432 212 S N -0.105 115.566 115.700 -0.049 0.000 2.348 212 S HA -0.191 4.279 4.470 0.000 0.000 0.221 212 S C 2.231 176.674 174.600 -0.261 0.000 1.033 212 S CA 1.224 59.337 58.200 -0.145 0.000 1.010 212 S CB -0.414 62.719 63.200 -0.111 0.000 0.891 212 S HN 0.505 nan 8.310 nan 0.000 0.442 213 A N 1.951 124.644 122.820 -0.212 0.000 1.948 213 A HA -0.188 4.132 4.320 0.000 0.000 0.220 213 A C 2.086 179.710 177.584 0.065 0.000 1.177 213 A CA 1.673 53.662 52.037 -0.081 0.000 0.636 213 A CB -0.497 18.597 19.000 0.157 0.000 0.815 213 A HN 0.300 nan 8.150 nan 0.000 0.449 214 K N -0.116 120.289 120.400 0.009 0.000 2.025 214 K HA -0.053 4.267 4.320 0.000 0.000 0.207 214 K C 2.223 178.830 176.600 0.013 0.000 1.049 214 K CA 1.410 57.689 56.287 -0.013 0.000 0.933 214 K CB -0.529 31.920 32.500 -0.086 0.000 0.714 214 K HN 0.361 nan 8.250 nan 0.000 0.438 215 A N 1.449 124.265 122.820 -0.005 0.000 1.940 215 A HA -0.128 4.192 4.320 0.000 0.000 0.219 215 A C 2.356 179.967 177.584 0.045 0.000 1.176 215 A CA 1.311 53.365 52.037 0.029 0.000 0.631 215 A CB -0.531 18.487 19.000 0.029 0.000 0.814 215 A HN 0.310 nan 8.150 nan 0.000 0.446 216 L N -0.855 120.374 121.223 0.011 0.000 2.109 216 L HA -0.119 4.221 4.340 0.000 0.000 0.207 216 L C 2.433 179.379 176.870 0.127 0.000 1.086 216 L CA 0.995 55.883 54.840 0.080 0.000 0.760 216 L CB -0.458 41.543 42.059 -0.096 0.000 0.910 216 L HN 0.354 nan 8.230 nan 0.000 0.437 217 I N -0.115 120.535 120.570 0.133 0.000 2.179 217 I HA -0.306 3.864 4.170 0.000 0.000 0.242 217 I C 2.103 178.252 176.117 0.054 0.000 1.088 217 I CA 1.204 62.590 61.300 0.144 0.000 1.357 217 I CB -0.430 37.667 38.000 0.162 0.000 1.051 217 I HN 0.248 nan 8.210 nan 0.000 0.409 218 D N 0.782 121.200 120.400 0.030 0.000 2.133 218 D HA -0.242 4.398 4.640 0.000 0.000 0.195 218 D C 2.087 178.287 176.300 -0.167 0.000 0.997 218 D CA 1.446 55.432 54.000 -0.024 0.000 0.840 218 D CB -0.156 40.645 40.800 0.001 0.000 0.947 218 D HN 0.191 nan 8.370 nan 0.000 0.452 219 K N -0.574 119.617 120.400 -0.348 0.000 2.128 219 K HA 0.032 4.352 4.320 0.000 0.000 0.202 219 K C 1.362 177.512 176.600 -0.751 0.000 1.050 219 K CA 0.810 56.615 56.287 -0.804 0.000 0.966 219 K CB -0.141 31.368 32.500 -1.652 0.000 0.759 219 K HN 0.062 nan 8.250 nan 0.000 0.454 220 F N -0.472 119.377 119.950 -0.168 0.000 2.724 220 F HA 0.432 4.959 4.527 0.000 0.000 0.306 220 F C 0.902 176.672 175.800 -0.050 0.000 1.100 220 F CA 0.287 58.220 58.000 -0.112 0.000 1.255 220 F CB 0.940 39.880 39.000 -0.099 0.000 1.072 220 F HN 0.211 nan 8.300 nan 0.000 0.589 224 N N -0.760 117.786 118.700 -0.256 0.000 2.159 224 N HA 0.270 5.010 4.740 0.000 0.000 0.217 224 N C -0.904 174.486 175.510 -0.200 0.000 1.223 224 N CA -0.077 52.737 53.050 -0.394 0.000 0.896 224 N CB 0.971 38.935 38.487 -0.872 0.000 1.064 224 N HN 0.810 nan 8.380 nan 0.000 0.518 225 E N 0.335 120.477 120.200 -0.097 0.000 2.290 225 E HA 0.497 4.847 4.350 0.000 0.000 0.274 225 E C -1.742 174.713 176.600 -0.242 0.000 0.889 225 E CA -0.608 55.610 56.400 -0.304 0.000 0.760 225 E CB 2.520 31.771 29.700 -0.748 0.000 1.206 225 E HN 0.195 nan 8.360 nan 0.000 0.419 226 I N 2.599 123.124 120.570 -0.074 0.000 2.722 226 I HA 0.476 4.646 4.170 0.000 0.000 0.295 226 I C -1.867 174.460 176.117 0.350 0.000 1.161 226 I CA -0.521 60.801 61.300 0.036 0.000 1.032 226 I CB 1.434 39.323 38.000 -0.185 0.000 1.244 226 I HN 0.282 nan 8.210 nan 0.000 0.421 227 K N 6.159 126.808 120.400 0.416 0.000 2.501 227 K HA 0.872 5.192 4.320 0.000 0.000 0.252 227 K C -2.217 174.446 176.600 0.106 0.000 0.934 227 K CA -0.437 56.093 56.287 0.405 0.000 0.797 227 K CB 2.300 35.132 32.500 0.555 0.000 1.270 227 K HN 0.771 nan 8.250 nan 0.000 0.431 228 A N 3.181 126.048 122.820 0.079 0.000 2.606 228 A HA 0.635 4.955 4.320 0.000 0.000 0.293 228 A C -1.621 175.773 177.584 -0.316 0.000 1.082 228 A CA -0.833 51.085 52.037 -0.198 0.000 0.685 228 A CB 1.629 20.470 19.000 -0.265 0.000 1.284 228 A HN 0.753 nan 8.150 nan 0.000 0.408 229 R N 0.761 121.031 120.500 -0.382 0.000 2.445 229 R HA 0.648 4.988 4.340 0.000 0.000 0.308 229 R C -1.785 174.258 176.300 -0.428 0.000 0.961 229 R CA -0.486 55.404 56.100 -0.349 0.000 0.862 229 R CB 0.619 30.811 30.300 -0.180 0.000 1.144 229 R HN 0.516 nan 8.270 nan 0.000 0.447 230 F N 2.692 122.616 119.950 -0.044 0.000 2.424 230 F HA 0.209 4.736 4.527 0.000 0.000 0.356 230 F C 1.325 177.095 175.800 -0.049 0.000 1.110 230 F CA -0.160 57.814 58.000 -0.042 0.000 1.161 230 F CB 1.930 40.897 39.000 -0.055 0.000 1.115 230 F HN 0.642 nan 8.300 nan 0.000 0.507 231 T N -0.944 113.660 114.554 0.083 0.000 3.087 231 T HA 0.581 4.931 4.350 0.000 0.000 0.283 231 T C 0.272 174.978 174.700 0.011 0.000 0.956 231 T CA -0.002 62.106 62.100 0.013 0.000 0.894 231 T CB -0.005 68.834 68.868 -0.050 0.000 1.160 231 T HN 0.841 nan 8.240 nan 0.000 0.532 232 G N 1.612 110.432 108.800 0.033 0.000 2.519 232 G HA2 0.522 4.482 3.960 0.000 0.000 0.292 232 G HA3 0.522 4.482 3.960 0.000 0.000 0.292 232 G C -1.053 173.826 174.900 -0.035 0.000 1.507 232 G CA -0.925 44.177 45.100 0.003 0.000 0.806 232 G HN 0.644 nan 8.290 nan 0.000 0.523 233 I N -1.255 119.248 120.570 -0.110 0.000 2.886 233 I HA 0.833 5.003 4.170 0.000 0.000 0.299 233 I C -0.601 175.318 176.117 -0.330 0.000 1.044 233 I CA -0.967 60.161 61.300 -0.287 0.000 1.310 233 I CB 1.594 39.292 38.000 -0.504 0.000 1.441 233 I HN 0.237 nan 8.210 nan 0.000 0.578 234 V N 3.593 123.255 119.914 -0.420 0.000 2.760 234 V HA 0.449 4.569 4.120 0.000 0.000 0.309 234 V C -0.767 175.065 176.094 -0.435 0.000 1.077 234 V CA -0.354 61.760 62.300 -0.309 0.000 0.910 234 V CB 1.707 33.454 31.823 -0.127 0.000 1.008 234 V HN 0.547 nan 8.190 nan 0.000 0.424 235 F N 3.778 123.715 119.950 -0.022 0.000 2.450 235 F HA 0.603 5.130 4.527 0.000 0.000 0.332 235 F C -2.136 173.664 175.800 -0.000 0.000 1.093 235 F CA -2.722 55.269 58.000 -0.016 0.000 1.003 235 F CB 1.299 40.298 39.000 -0.001 0.000 1.151 235 F HN 0.259 nan 8.300 nan 0.000 0.474 236 P HA 0.165 nan 4.420 nan 0.000 0.264 236 P C 0.674 178.047 177.300 0.122 0.000 1.183 236 P CA 1.252 64.430 63.100 0.129 0.000 0.763 236 P CB 0.550 32.322 31.700 0.120 0.000 0.807 237 G N 1.504 110.354 108.800 0.084 0.000 2.254 237 G HA2 -0.203 3.757 3.960 0.000 0.000 0.225 237 G HA3 -0.203 3.757 3.960 0.000 0.000 0.225 237 G C 0.196 175.136 174.900 0.067 0.000 1.003 237 G CA -0.306 44.833 45.100 0.066 0.000 0.622 237 G HN 0.539 nan 8.290 nan 0.000 0.507 238 E N 0.552 120.808 120.200 0.094 0.000 2.369 238 E HA 0.517 4.868 4.350 0.000 0.000 0.255 238 E C -0.320 176.315 176.600 0.059 0.000 1.172 238 E CA 0.252 56.705 56.400 0.089 0.000 0.932 238 E CB 0.577 30.355 29.700 0.131 0.000 1.040 238 E HN 0.138 nan 8.360 nan 0.000 0.454 239 T N 1.621 116.206 114.554 0.052 0.000 2.779 239 T HA 0.365 4.715 4.350 0.000 0.000 0.280 239 T C -0.054 174.671 174.700 0.042 0.000 0.987 239 T CA -0.604 61.518 62.100 0.036 0.000 0.966 239 T CB 0.383 69.266 68.868 0.025 0.000 0.933 239 T HN 0.200 nan 8.240 nan 0.000 0.442 240 L N 2.920 124.164 121.223 0.035 0.000 2.418 240 L HA 0.612 4.952 4.340 0.000 0.000 0.265 240 L C 0.665 177.555 176.870 0.032 0.000 1.143 240 L CA -0.786 54.082 54.840 0.047 0.000 0.809 240 L CB 0.729 42.814 42.059 0.043 0.000 1.124 240 L HN 0.436 nan 8.230 nan 0.000 0.456 241 R N 1.455 121.988 120.500 0.054 0.000 2.473 241 R HA 0.474 4.814 4.340 0.000 0.000 0.303 241 R C -1.710 174.612 176.300 0.036 0.000 1.002 241 R CA -0.534 55.568 56.100 0.003 0.000 0.884 241 R CB 1.632 31.913 30.300 -0.032 0.000 1.173 241 R HN 0.427 nan 8.270 nan 0.000 0.464 242 V N 6.095 126.008 119.914 -0.002 0.000 2.432 242 V HA 0.271 4.391 4.120 0.000 0.000 0.271 242 V C -0.303 175.771 176.094 -0.033 0.000 1.046 242 V CA -0.547 61.781 62.300 0.046 0.000 0.945 242 V CB 1.115 32.957 31.823 0.031 0.000 0.992 242 V HN 0.556 nan 8.190 nan 0.000 0.471 243 L N 4.958 126.201 121.223 0.034 0.000 2.307 243 L HA 0.839 5.179 4.340 0.000 0.000 0.284 243 L C 0.247 177.072 176.870 -0.075 0.000 1.023 243 L CA -0.209 54.529 54.840 -0.171 0.000 0.810 243 L CB 1.408 43.317 42.059 -0.250 0.000 1.231 243 L HN 0.775 nan 8.230 nan 0.000 0.423 244 A N 3.526 126.190 122.820 -0.261 0.000 2.422 244 A HA 0.790 5.110 4.320 0.000 0.000 0.302 244 A C -1.757 175.733 177.584 -0.156 0.000 1.041 244 A CA -0.586 51.480 52.037 0.048 0.000 0.708 244 A CB 1.252 20.453 19.000 0.334 0.000 1.257 244 A HN 0.614 nan 8.150 nan 0.000 0.414 245 W N 1.996 123.322 121.300 0.042 0.000 2.600 245 W HA 0.330 4.990 4.660 0.000 0.000 0.325 245 W C -0.493 175.971 176.519 -0.091 0.000 1.034 245 W CA -0.792 56.557 57.345 0.007 0.000 1.226 245 W CB 2.060 31.523 29.460 0.007 0.000 1.379 245 W HN 0.646 nan 8.180 nan 0.000 0.466 246 K N 3.161 123.623 120.400 0.104 0.000 2.315 246 K HA 0.115 4.435 4.320 0.000 0.000 0.291 246 K C 0.310 176.939 176.600 0.048 0.000 1.074 246 K CA 0.033 56.311 56.287 -0.016 0.000 0.936 246 K CB 0.938 33.447 32.500 0.015 0.000 1.049 246 K HN 0.240 nan 8.250 nan 0.000 0.471 247 E N 0.817 121.028 120.200 0.019 0.000 2.285 247 E HA 0.190 4.540 4.350 0.000 0.000 0.254 247 E C 0.137 176.755 176.600 0.029 0.000 1.011 247 E CA -0.504 55.919 56.400 0.039 0.000 0.873 247 E CB 1.260 30.984 29.700 0.040 0.000 1.229 247 E HN 0.591 nan 8.360 nan 0.000 0.422 248 S N 0.021 115.744 115.700 0.037 0.000 2.606 248 S HA 0.041 4.511 4.470 0.000 0.000 0.257 248 S C 0.028 174.659 174.600 0.051 0.000 1.327 248 S CA -0.271 57.953 58.200 0.039 0.000 0.984 248 S CB 0.165 63.386 63.200 0.035 0.000 0.941 248 S HN 0.508 nan 8.310 nan 0.000 0.576 249 D N 0.680 121.111 120.400 0.052 0.000 2.772 249 D HA -0.139 4.501 4.640 0.000 0.000 0.233 249 D C -0.524 175.818 176.300 0.070 0.000 1.143 249 D CA 1.232 55.272 54.000 0.067 0.000 0.700 249 D CB -1.822 39.033 40.800 0.091 0.000 1.076 249 D HN 0.784 nan 8.370 nan 0.000 0.430 250 D N -1.541 118.885 120.400 0.043 0.000 2.911 250 D HA -0.167 4.473 4.640 0.000 0.000 0.227 250 D C -0.191 176.118 176.300 0.015 0.000 1.164 250 D CA 1.444 55.459 54.000 0.024 0.000 0.782 250 D CB -1.524 39.292 40.800 0.027 0.000 1.094 250 D HN 0.315 nan 8.370 nan 0.000 0.425 251 T N 0.894 115.462 114.554 0.023 0.000 2.824 251 T HA 0.510 4.860 4.350 0.000 0.000 0.280 251 T C 0.499 175.152 174.700 -0.078 0.000 0.995 251 T CA -0.597 61.514 62.100 0.018 0.000 1.009 251 T CB 1.780 70.707 68.868 0.098 0.000 0.955 251 T HN -0.035 nan 8.240 nan 0.000 0.452 252 I N 4.019 124.501 120.570 -0.146 0.000 2.354 252 I HA 0.327 4.497 4.170 0.000 0.000 0.286 252 I C 0.155 176.222 176.117 -0.082 0.000 1.007 252 I CA -0.816 60.355 61.300 -0.216 0.000 1.167 252 I CB 0.932 38.655 38.000 -0.463 0.000 1.320 252 I HN 0.321 nan 8.210 nan 0.000 0.458 253 V N 7.970 127.885 119.914 0.002 0.000 2.607 253 V HA 0.464 4.584 4.120 0.000 0.000 0.289 253 V C -0.064 176.233 176.094 0.339 0.000 1.053 253 V CA -0.224 62.086 62.300 0.016 0.000 0.996 253 V CB 1.269 33.073 31.823 -0.032 0.000 0.995 253 V HN 0.631 nan 8.190 nan 0.000 0.476 254 F N 2.056 122.056 119.950 0.083 0.000 2.685 254 F HA 0.815 5.342 4.527 0.000 0.000 0.315 254 F C -0.863 175.067 175.800 0.217 0.000 1.126 254 F CA -1.028 57.110 58.000 0.230 0.000 0.950 254 F CB 1.812 40.854 39.000 0.069 0.000 1.360 254 F HN 0.386 nan 8.300 nan 0.000 0.469 255 Q N 0.253 120.333 119.800 0.467 0.000 2.421 255 Q HA 0.619 4.959 4.340 0.000 0.000 0.280 255 Q C -1.645 174.613 176.000 0.428 0.000 1.085 255 Q CA -1.248 54.729 55.803 0.289 0.000 0.807 255 Q CB 2.923 31.909 28.738 0.413 0.000 1.405 255 Q HN 0.787 nan 8.270 nan 0.000 0.419 256 T N 1.538 116.267 114.554 0.293 0.000 2.833 256 T HA 0.387 4.737 4.350 0.000 0.000 0.297 256 T C -0.882 173.939 174.700 0.202 0.000 1.015 256 T CA -0.592 61.675 62.100 0.278 0.000 0.963 256 T CB 0.343 69.347 68.868 0.227 0.000 0.955 256 T HN 0.355 nan 8.240 nan 0.000 0.449 257 H N 0.868 119.981 119.070 0.071 0.000 2.544 257 H HA 0.558 5.114 4.556 0.000 0.000 0.342 257 H C -0.455 174.898 175.328 0.041 0.000 1.185 257 H CA -0.899 55.180 56.048 0.052 0.000 1.264 257 H CB 1.814 31.604 29.762 0.046 0.000 1.607 257 H HN 0.252 nan 8.280 nan 0.000 0.550 258 V N 2.891 122.893 119.914 0.146 0.000 2.347 258 V HA -0.009 4.111 4.120 0.000 0.000 0.280 258 V C 1.200 177.360 176.094 0.109 0.000 1.021 258 V CA -0.266 62.095 62.300 0.102 0.000 0.847 258 V CB 1.174 33.041 31.823 0.073 0.000 0.990 258 V HN 0.613 nan 8.190 nan 0.000 0.444 259 V N 3.297 123.263 119.914 0.088 0.000 2.343 259 V HA -0.177 3.943 4.120 0.000 0.000 0.247 259 V C 1.934 178.066 176.094 0.064 0.000 1.051 259 V CA 2.199 64.539 62.300 0.067 0.000 1.036 259 V CB -0.486 31.360 31.823 0.038 0.000 0.654 259 V HN 0.925 nan 8.190 nan 0.000 0.451 260 D N -0.147 120.295 120.400 0.069 0.000 2.178 260 D HA -0.123 4.517 4.640 0.000 0.000 0.201 260 D C 2.257 178.600 176.300 0.072 0.000 0.980 260 D CA 1.185 55.225 54.000 0.067 0.000 0.842 260 D CB -0.129 40.718 40.800 0.078 0.000 0.948 260 D HN 0.360 nan 8.370 nan 0.000 0.472 261 R N -1.246 119.306 120.500 0.087 0.000 2.446 261 R HA 0.287 4.627 4.340 0.000 0.000 0.254 261 R C 0.685 177.031 176.300 0.076 0.000 0.918 261 R CA 0.389 56.541 56.100 0.086 0.000 1.069 261 R CB 1.126 31.496 30.300 0.115 0.000 1.194 261 R HN 0.119 nan 8.270 nan 0.000 0.534 262 G N 2.340 111.190 108.800 0.083 0.000 2.225 262 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 262 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 262 G C 0.115 175.066 174.900 0.085 0.000 1.060 262 G CA 0.699 45.855 45.100 0.092 0.000 0.833 262 G HN 0.400 nan 8.290 nan 0.000 0.498 263 T N -2.158 112.436 114.554 0.066 0.000 2.940 263 T HA 0.785 5.135 4.350 0.000 0.000 0.288 263 T C 0.160 174.803 174.700 -0.095 0.000 1.045 263 T CA -1.092 61.010 62.100 0.004 0.000 1.018 263 T CB 2.406 71.282 68.868 0.013 0.000 1.151 263 T HN 0.519 nan 8.240 nan 0.000 0.529 264 I N 1.565 122.026 120.570 -0.182 0.000 2.330 264 I HA 0.475 4.645 4.170 0.000 0.000 0.289 264 I C 1.107 177.144 176.117 -0.133 0.000 1.001 264 I CA -1.082 60.033 61.300 -0.308 0.000 1.193 264 I CB 1.565 39.327 38.000 -0.397 0.000 1.345 264 I HN 0.945 nan 8.210 nan 0.000 0.461 265 A N 7.243 130.017 122.820 -0.078 0.000 1.956 265 A HA 0.382 4.702 4.320 0.000 0.000 0.212 265 A C 0.854 178.456 177.584 0.030 0.000 1.188 265 A CA 0.855 52.892 52.037 0.001 0.000 0.675 265 A CB 0.258 19.277 19.000 0.032 0.000 0.845 265 A HN 0.612 nan 8.150 nan 0.000 0.455 266 I N 0.153 120.713 120.570 -0.016 0.000 2.499 266 I HA 0.356 4.526 4.170 0.000 0.000 0.288 266 I C -1.088 174.930 176.117 -0.164 0.000 1.048 266 I CA -0.654 60.596 61.300 -0.084 0.000 1.062 266 I CB 2.026 40.013 38.000 -0.020 0.000 1.238 266 I HN 0.136 nan 8.210 nan 0.000 0.426 267 N N 3.266 121.828 118.700 -0.230 0.000 2.697 267 N HA 0.404 5.144 4.740 0.000 0.000 0.272 267 N C -0.774 174.568 175.510 -0.279 0.000 1.381 267 N CA -0.709 52.205 53.050 -0.227 0.000 0.797 267 N CB 1.735 40.124 38.487 -0.163 0.000 1.523 267 N HN 0.577 nan 8.380 nan 0.000 0.518 268 N N -1.178 117.381 118.700 -0.234 0.000 2.725 268 N HA -0.177 4.563 4.740 0.000 0.000 0.251 268 N C -1.423 173.976 175.510 -0.186 0.000 1.031 268 N CA 1.003 53.951 53.050 -0.171 0.000 0.720 268 N CB -1.024 37.377 38.487 -0.145 0.000 0.930 268 N HN 0.586 nan 8.380 nan 0.000 0.543 269 A N -0.379 122.194 122.820 -0.413 0.000 2.374 269 A HA 0.968 5.288 4.320 0.000 0.000 0.317 269 A C -0.278 176.790 177.584 -0.859 0.000 1.094 269 A CA 0.136 51.723 52.037 -0.750 0.000 0.765 269 A CB 1.927 20.042 19.000 -1.475 0.000 1.268 269 A HN 0.643 nan 8.150 nan 0.000 0.438 270 A N 0.964 123.320 122.820 -0.774 0.000 2.606 270 A HA 0.776 5.096 4.320 0.000 0.000 0.293 270 A C -0.807 176.722 177.584 -0.091 0.000 1.082 270 A CA -0.312 51.350 52.037 -0.624 0.000 0.685 270 A CB 0.803 18.746 19.000 -1.761 0.000 1.284 270 A HN 1.799 nan 8.150 nan 0.000 0.408 271 I N -1.781 118.751 120.570 -0.064 0.000 2.740 271 I HA 0.851 5.021 4.170 0.000 0.000 0.303 271 I C -0.567 175.525 176.117 -0.042 0.000 1.044 271 I CA -1.021 60.166 61.300 -0.188 0.000 1.064 271 I CB 2.128 39.769 38.000 -0.597 0.000 1.249 271 I HN 0.485 nan 8.210 nan 0.000 0.433 272 K N 5.326 125.640 120.400 -0.143 0.000 2.367 272 K HA 0.561 4.881 4.320 0.000 0.000 0.263 272 K C -1.169 175.383 176.600 -0.080 0.000 1.000 272 K CA -0.394 55.822 56.287 -0.118 0.000 0.891 272 K CB 0.965 33.264 32.500 -0.334 0.000 1.117 272 K HN 0.705 nan 8.250 nan 0.000 0.443 273 L N 5.075 126.275 121.223 -0.038 0.000 2.426 273 L HA 0.080 4.420 4.340 0.000 0.000 0.271 273 L C 1.799 178.618 176.870 -0.084 0.000 1.169 273 L CA -0.517 54.311 54.840 -0.020 0.000 0.836 273 L CB 0.958 43.021 42.059 0.007 0.000 1.112 273 L HN 0.612 nan 8.230 nan 0.000 0.465 274 V N -0.267 119.561 119.914 -0.142 0.000 2.427 274 V HA 0.063 4.183 4.120 0.000 0.000 0.248 274 V C 1.166 177.265 176.094 0.008 0.000 1.051 274 V CA 1.042 63.225 62.300 -0.195 0.000 1.048 274 V CB -0.907 30.724 31.823 -0.319 0.000 0.666 274 V HN 1.183 nan 8.190 nan 0.000 0.456 275 G N 1.619 110.435 108.800 0.027 0.000 2.226 275 G HA2 -0.143 3.817 3.960 0.000 0.000 0.176 275 G HA3 -0.143 3.817 3.960 0.000 0.000 0.176 275 G C -0.397 174.546 174.900 0.072 0.000 1.042 275 G CA 0.049 45.182 45.100 0.055 0.000 0.732 275 G HN 1.005 nan 8.290 nan 0.000 0.494 276 D N 0.000 120.442 120.400 0.070 0.000 6.856 276 D HA 0.000 4.640 4.640 0.000 0.000 0.175 276 D CA 0.000 54.041 54.000 0.069 0.000 0.868 276 D CB 0.000 40.850 40.800 0.083 0.000 0.688 276 D HN 0.000 nan 8.370 nan 0.000 0.683