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 3mmx_1_H DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ IXXXXXXXXI DATA SEQUENCE TSVESRLQML ELATEAEEHF SICLEELSXX XXSYTYDTML QLTKKYPDVQ DATA SEQUENCE FHFIIGGDMV EYLPKWYNIE ALLDLVTFVG VARPGYKLRT PYPITTVEIP DATA SEQUENCE EFAVSSSLLR ERYKEKKTCK YLLPEKVQVY IERNGLY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 2 R N 3.260 123.716 120.500 -0.073 0.000 2.638 2 R HA 0.058 4.389 4.340 -0.014 0.000 0.268 2 R C -1.134 175.074 176.300 -0.155 0.000 1.006 2 R CA 0.805 56.846 56.100 -0.100 0.000 1.088 2 R CB 0.489 30.734 30.300 -0.092 0.000 0.950 2 R HN 0.243 nan 8.270 nan 0.000 0.419 3 K N 5.319 125.627 120.400 -0.153 0.000 2.367 3 K HA 0.387 4.698 4.320 -0.014 0.000 0.263 3 K C -0.750 175.695 176.600 -0.259 0.000 1.000 3 K CA -0.448 55.739 56.287 -0.166 0.000 0.891 3 K CB 1.333 33.709 32.500 -0.206 0.000 1.117 3 K HN 0.399 nan 8.250 nan 0.000 0.443 4 I N 2.216 122.592 120.570 -0.322 0.000 2.465 4 I HA 0.319 4.480 4.170 -0.014 0.000 0.291 4 I C 0.621 176.590 176.117 -0.246 0.000 1.014 4 I CA -0.671 60.364 61.300 -0.441 0.000 1.093 4 I CB 1.683 39.125 38.000 -0.930 0.000 1.267 4 I HN 0.642 nan 8.210 nan 0.000 0.431 5 G N 6.625 115.302 108.800 -0.204 0.000 2.420 5 G HA2 0.610 4.562 3.960 -0.014 0.000 0.284 5 G HA3 0.610 4.562 3.960 -0.014 0.000 0.284 5 G C -0.469 174.347 174.900 -0.140 0.000 1.177 5 G CA -0.348 44.688 45.100 -0.106 0.000 0.841 5 G HN 0.395 nan 8.290 nan 0.000 0.527 6 I N 1.879 122.373 120.570 -0.126 0.000 2.465 6 I HA 0.426 4.587 4.170 -0.014 0.000 0.291 6 I C -0.522 175.367 176.117 -0.380 0.000 1.014 6 I CA -0.698 60.492 61.300 -0.184 0.000 1.093 6 I CB 1.725 39.651 38.000 -0.125 0.000 1.267 6 I HN 0.386 nan 8.210 nan 0.000 0.431 7 I N 4.881 125.247 120.570 -0.341 0.000 2.468 7 I HA 0.596 4.757 4.170 -0.014 0.000 0.284 7 I C 0.019 176.092 176.117 -0.074 0.000 1.038 7 I CA -0.189 60.924 61.300 -0.311 0.000 1.083 7 I CB 1.573 39.349 38.000 -0.373 0.000 1.223 7 I HN 0.640 nan 8.210 nan 0.000 0.443 8 G N 4.159 112.899 108.800 -0.099 0.000 2.477 8 G HA2 0.794 4.745 3.960 -0.014 0.000 0.304 8 G HA3 0.794 4.745 3.960 -0.014 0.000 0.304 8 G C -0.377 174.437 174.900 -0.143 0.000 1.175 8 G CA -0.174 44.951 45.100 0.042 0.000 0.907 8 G HN 1.040 nan 8.290 nan 0.000 0.509 9 G N -1.598 107.031 108.800 -0.286 0.000 2.328 9 G HA2 0.472 4.423 3.960 -0.014 0.000 0.299 9 G HA3 0.472 4.423 3.960 -0.014 0.000 0.299 9 G C 0.571 175.134 174.900 -0.563 0.000 1.435 9 G CA 0.791 45.501 45.100 -0.649 0.000 0.865 9 G HN 1.219 nan 8.290 nan 0.000 0.601 10 T N -2.369 111.957 114.554 -0.380 0.000 2.904 10 T HA 0.129 4.471 4.350 -0.014 0.000 0.267 10 T C 1.380 176.062 174.700 -0.029 0.000 1.059 10 T CA 1.588 63.613 62.100 -0.125 0.000 1.137 10 T CB -0.421 68.423 68.868 -0.040 0.000 0.879 10 T HN 1.457 nan 8.240 nan 0.000 0.467 11 F N 1.543 121.471 119.950 -0.037 0.000 3.027 11 F HA -0.124 4.398 4.527 -0.007 0.000 0.276 11 F C 0.130 175.939 175.800 0.014 0.000 0.967 11 F CA 0.421 58.367 58.000 -0.090 0.000 0.929 11 F CB -2.033 36.851 39.000 -0.192 0.000 0.873 11 F HN 0.312 nan 8.300 nan 0.000 0.787 12 D N 0.779 121.278 120.400 0.165 0.000 2.613 12 D HA 0.295 4.927 4.640 -0.014 0.000 0.312 12 D C -2.566 173.815 176.300 0.134 0.000 1.202 12 D CA -1.781 52.338 54.000 0.199 0.000 0.825 12 D CB 1.048 41.945 40.800 0.161 0.000 1.113 12 D HN 0.020 nan 8.370 nan 0.000 0.502 13 P HA 0.478 nan 4.420 nan 0.000 0.285 13 P C -2.884 174.568 177.300 0.253 0.000 1.285 13 P CA -1.863 61.380 63.100 0.238 0.000 0.854 13 P CB 1.090 32.945 31.700 0.258 0.000 1.180 14 P HA 0.178 nan 4.420 nan 0.000 0.274 14 P C -0.754 176.665 177.300 0.199 0.000 1.237 14 P CA 0.595 63.842 63.100 0.246 0.000 0.793 14 P CB 0.205 31.933 31.700 0.046 0.000 0.977 15 H N -2.502 116.786 119.070 0.363 0.000 2.933 15 H HA 0.328 4.875 4.556 -0.014 0.000 0.310 15 H C 0.225 175.559 175.328 0.009 0.000 1.351 15 H CA -0.786 55.277 56.048 0.025 0.000 1.137 15 H CB -0.424 29.294 29.762 -0.074 0.000 1.853 15 H HN 0.167 nan 8.280 nan 0.000 0.539 16 Y N 0.114 120.597 120.300 0.305 0.000 2.403 16 Y HA -0.068 4.471 4.550 -0.018 0.000 0.291 16 Y C 2.548 178.631 175.900 0.305 0.000 1.143 16 Y CA 1.012 59.297 58.100 0.309 0.000 1.257 16 Y CB -0.102 38.599 38.460 0.403 0.000 0.984 16 Y HN 0.904 nan 8.280 nan 0.000 0.550 17 G N -0.614 108.392 108.800 0.343 0.000 2.421 17 G HA2 -0.282 3.669 3.960 -0.014 0.000 0.216 17 G HA3 -0.282 3.669 3.960 -0.014 0.000 0.216 17 G C 1.013 176.047 174.900 0.224 0.000 1.171 17 G CA 1.317 46.523 45.100 0.176 0.000 0.775 17 G HN 0.475 nan 8.290 nan 0.000 0.543 18 H N 0.105 119.324 119.070 0.249 0.000 2.321 18 H HA 0.039 4.584 4.556 -0.017 0.000 0.300 18 H C 2.661 178.167 175.328 0.296 0.000 1.087 18 H CA 1.205 57.384 56.048 0.219 0.000 1.319 18 H CB -0.123 29.790 29.762 0.251 0.000 1.379 18 H HN 0.229 nan 8.280 nan 0.000 0.501 19 L N -0.125 121.372 121.223 0.456 0.000 2.083 19 L HA -0.163 4.168 4.340 -0.014 0.000 0.209 19 L C 2.380 179.515 176.870 0.442 0.000 1.083 19 L CA 0.493 55.612 54.840 0.465 0.000 0.752 19 L CB -0.290 42.073 42.059 0.508 0.000 0.899 19 L HN 0.240 nan 8.230 nan 0.000 0.433 20 L N 0.221 121.697 121.223 0.421 0.000 1.994 20 L HA -0.202 4.129 4.340 -0.014 0.000 0.208 20 L C 2.341 179.383 176.870 0.287 0.000 1.071 20 L CA 1.775 56.830 54.840 0.357 0.000 0.745 20 L CB -0.362 41.926 42.059 0.381 0.000 0.892 20 L HN 0.053 nan 8.230 nan 0.000 0.431 21 I N -0.297 120.420 120.570 0.246 0.000 2.127 21 I HA -0.340 3.821 4.170 -0.014 0.000 0.241 21 I C 2.646 178.843 176.117 0.134 0.000 1.075 21 I CA 1.440 62.843 61.300 0.171 0.000 1.334 21 I CB -0.726 37.355 38.000 0.137 0.000 1.040 21 I HN 0.389 nan 8.210 nan 0.000 0.405 22 A N 0.608 123.467 122.820 0.066 0.000 1.903 22 A HA -0.322 3.989 4.320 -0.014 0.000 0.219 22 A C 2.191 179.912 177.584 0.229 0.000 1.191 22 A CA 2.467 54.454 52.037 -0.083 0.000 0.638 22 A CB -1.120 17.528 19.000 -0.587 0.000 0.823 22 A HN 0.596 nan 8.150 nan 0.000 0.451 23 N N -0.839 118.118 118.700 0.429 0.000 2.106 23 N HA -0.167 4.564 4.740 -0.014 0.000 0.188 23 N C 1.609 177.399 175.510 0.466 0.000 1.029 23 N CA 1.415 54.792 53.050 0.544 0.000 0.848 23 N CB -0.169 38.628 38.487 0.517 0.000 1.007 23 N HN 0.469 nan 8.380 nan 0.000 0.423 24 E N 0.631 121.031 120.200 0.333 0.000 2.058 24 E HA -0.125 4.216 4.350 -0.014 0.000 0.194 24 E C 2.186 178.914 176.600 0.213 0.000 0.997 24 E CA 0.852 57.407 56.400 0.259 0.000 0.801 24 E CB -0.354 29.457 29.700 0.186 0.000 0.746 24 E HN 0.257 nan 8.360 nan 0.000 0.450 25 V N 0.852 120.870 119.914 0.172 0.000 2.379 25 V HA -0.243 3.868 4.120 -0.014 0.000 0.245 25 V C 2.231 178.375 176.094 0.083 0.000 1.044 25 V CA 1.688 64.049 62.300 0.102 0.000 1.036 25 V CB -0.733 31.127 31.823 0.062 0.000 0.664 25 V HN 0.254 nan 8.190 nan 0.000 0.453 26 Y N 0.483 120.787 120.300 0.006 0.000 2.114 26 Y HA -0.322 4.225 4.550 -0.005 0.000 0.282 26 Y C 2.748 178.559 175.900 -0.149 0.000 1.165 26 Y CA 2.333 60.384 58.100 -0.081 0.000 1.148 26 Y CB -0.222 38.219 38.460 -0.033 0.000 0.972 26 Y HN 0.334 nan 8.280 nan 0.000 0.504 27 H N -0.685 118.378 119.070 -0.012 0.000 2.372 27 H HA 0.036 4.582 4.556 -0.017 0.000 0.301 27 H C 2.389 177.652 175.328 -0.109 0.000 1.065 27 H CA 1.082 57.054 56.048 -0.127 0.000 1.364 27 H CB -0.621 29.158 29.762 0.029 0.000 1.406 27 H HN 0.519 nan 8.280 nan 0.000 0.521 28 A N 1.210 124.079 122.820 0.082 0.000 1.883 28 A HA -0.104 4.207 4.320 -0.014 0.000 0.217 28 A C 2.320 179.889 177.584 -0.026 0.000 1.186 28 A CA 1.268 53.326 52.037 0.035 0.000 0.624 28 A CB -0.693 18.340 19.000 0.055 0.000 0.822 28 A HN 0.307 nan 8.150 nan 0.000 0.444 29 L N -1.587 119.590 121.223 -0.076 0.000 2.640 29 L HA 0.152 4.483 4.340 -0.014 0.000 0.230 29 L C 0.544 177.292 176.870 -0.203 0.000 1.123 29 L CA 0.200 54.964 54.840 -0.127 0.000 0.900 29 L CB -0.405 41.553 42.059 -0.168 0.000 1.146 29 L HN 0.511 nan 8.230 nan 0.000 0.484 30 N N 1.462 120.014 118.700 -0.247 0.000 2.727 30 N HA -0.189 4.542 4.740 -0.014 0.000 0.251 30 N C -0.384 174.912 175.510 -0.356 0.000 1.040 30 N CA 0.397 53.254 53.050 -0.321 0.000 0.712 30 N CB -1.186 37.182 38.487 -0.199 0.000 0.912 30 N HN 0.284 nan 8.380 nan 0.000 0.545 31 L N -0.069 120.905 121.223 -0.416 0.000 2.466 31 L HA 0.180 4.511 4.340 -0.014 0.000 0.257 31 L C 1.690 178.441 176.870 -0.198 0.000 1.189 31 L CA -0.498 54.171 54.840 -0.286 0.000 0.813 31 L CB 0.413 42.377 42.059 -0.158 0.000 1.118 31 L HN 0.176 nan 8.230 nan 0.000 0.471 32 E N 0.383 120.532 120.200 -0.086 0.000 2.340 32 E HA 0.136 4.477 4.350 -0.014 0.000 0.194 32 E C -0.247 176.458 176.600 0.174 0.000 0.996 32 E CA 0.550 56.954 56.400 0.007 0.000 0.869 32 E CB 0.668 30.353 29.700 -0.024 0.000 0.835 32 E HN 0.573 nan 8.360 nan 0.000 0.493 33 E N -0.524 119.767 120.200 0.152 0.000 2.423 33 E HA 0.399 4.741 4.350 -0.014 0.000 0.280 33 E C -1.320 175.365 176.600 0.142 0.000 1.030 33 E CA -0.553 55.990 56.400 0.238 0.000 0.812 33 E CB 2.710 32.575 29.700 0.275 0.000 1.313 33 E HN -0.238 nan 8.360 nan 0.000 0.456 34 V N 1.378 121.442 119.914 0.250 0.000 2.540 34 V HA 0.387 4.499 4.120 -0.014 0.000 0.302 34 V C -1.213 175.029 176.094 0.247 0.000 1.035 34 V CA -0.782 61.555 62.300 0.061 0.000 0.873 34 V CB 1.097 32.841 31.823 -0.132 0.000 0.992 34 V HN 0.537 nan 8.190 nan 0.000 0.428 35 W N 3.946 125.180 121.300 -0.110 0.000 2.391 35 W HA 0.615 5.266 4.660 -0.015 0.000 0.311 35 W C -0.524 175.870 176.519 -0.208 0.000 1.087 35 W CA -1.800 55.514 57.345 -0.052 0.000 1.209 35 W CB 0.832 30.295 29.460 0.005 0.000 1.273 35 W HN 0.357 nan 8.180 nan 0.000 0.482 36 F N 4.098 124.041 119.950 -0.012 0.000 2.420 36 F HA 0.278 4.807 4.527 0.004 0.000 0.352 36 F C 0.305 176.041 175.800 -0.105 0.000 1.108 36 F CA -0.733 57.151 58.000 -0.193 0.000 1.162 36 F CB 0.548 39.163 39.000 -0.643 0.000 1.118 36 F HN -0.049 nan 8.300 nan 0.000 0.510 37 L N 7.307 128.658 121.223 0.213 0.000 2.356 37 L HA 0.544 4.876 4.340 -0.014 0.000 0.264 37 L C -2.583 174.496 176.870 0.349 0.000 1.029 37 L CA -2.234 52.737 54.840 0.218 0.000 0.897 37 L CB 0.583 42.752 42.059 0.184 0.000 1.256 37 L HN 0.219 nan 8.230 nan 0.000 0.444 38 P HA 0.130 nan 4.420 nan 0.000 0.267 38 P C -1.060 176.344 177.300 0.173 0.000 1.205 38 P CA 0.100 63.399 63.100 0.332 0.000 0.765 38 P CB 0.423 32.228 31.700 0.175 0.000 0.828 39 N N 2.042 120.816 118.700 0.125 0.000 2.508 39 N HA 0.162 4.893 4.740 -0.014 0.000 0.285 39 N C 0.159 175.693 175.510 0.041 0.000 1.144 39 N CA -0.425 52.663 53.050 0.063 0.000 0.978 39 N CB 0.395 38.900 38.487 0.029 0.000 1.180 39 N HN 0.335 nan 8.380 nan 0.000 0.484 40 Q N 1.133 120.945 119.800 0.019 0.000 2.296 40 Q HA 0.293 4.624 4.340 -0.014 0.000 0.262 40 Q C 0.344 176.344 176.000 -0.001 0.000 0.981 40 Q CA 0.062 55.867 55.803 0.004 0.000 0.905 40 Q CB 1.103 29.833 28.738 -0.015 0.000 1.186 40 Q HN 0.524 nan 8.270 nan 0.000 0.399 51 T N 3.510 118.096 114.554 0.054 0.000 2.940 51 T HA 0.164 4.506 4.350 -0.014 0.000 0.309 51 T C 0.517 175.229 174.700 0.021 0.000 1.056 51 T CA -0.121 61.993 62.100 0.024 0.000 1.137 51 T CB 0.633 69.541 68.868 0.067 0.000 0.976 51 T HN 0.704 nan 8.240 nan 0.000 0.547 52 S N 2.309 118.011 115.700 0.003 0.000 2.579 52 S HA 0.098 4.559 4.470 -0.014 0.000 0.275 52 S C 1.548 176.155 174.600 0.011 0.000 1.345 52 S CA -0.920 57.283 58.200 0.005 0.000 1.031 52 S CB 0.638 63.838 63.200 -0.001 0.000 0.892 52 S HN 0.400 nan 8.310 nan 0.000 0.529 53 V N 2.108 122.026 119.914 0.007 0.000 2.332 53 V HA -0.185 3.927 4.120 -0.014 0.000 0.248 53 V C 2.781 178.869 176.094 -0.010 0.000 1.055 53 V CA 2.419 64.720 62.300 0.002 0.000 1.038 53 V CB -1.238 30.583 31.823 -0.003 0.000 0.651 53 V HN 1.078 nan 8.190 nan 0.000 0.450 54 E N -0.084 120.111 120.200 -0.008 0.000 2.118 54 E HA -0.227 4.114 4.350 -0.014 0.000 0.195 54 E C 2.291 178.888 176.600 -0.006 0.000 0.992 54 E CA 1.727 58.121 56.400 -0.010 0.000 0.804 54 E CB -0.092 29.609 29.700 0.001 0.000 0.741 54 E HN 0.603 nan 8.360 nan 0.000 0.458 55 S N 0.055 115.768 115.700 0.021 0.000 2.371 55 S HA -0.049 4.412 4.470 -0.014 0.000 0.224 55 S C 1.844 176.404 174.600 -0.067 0.000 1.029 55 S CA 0.766 58.998 58.200 0.053 0.000 0.978 55 S CB -0.118 63.142 63.200 0.100 0.000 0.833 55 S HN 0.275 nan 8.310 nan 0.000 0.466 56 R N 0.838 121.320 120.500 -0.030 0.000 2.081 56 R HA 0.041 4.372 4.340 -0.014 0.000 0.235 56 R C 2.176 178.410 176.300 -0.111 0.000 1.131 56 R CA 1.009 57.090 56.100 -0.032 0.000 0.960 56 R CB -0.573 29.750 30.300 0.038 0.000 0.856 56 R HN 0.358 nan 8.270 nan 0.000 0.436 57 L N 0.483 121.641 121.223 -0.109 0.000 2.131 57 L HA -0.186 4.145 4.340 -0.014 0.000 0.210 57 L C 2.594 179.340 176.870 -0.206 0.000 1.092 57 L CA 0.986 55.738 54.840 -0.147 0.000 0.759 57 L CB -0.319 41.677 42.059 -0.105 0.000 0.903 57 L HN 0.143 nan 8.230 nan 0.000 0.435 58 Q N 0.046 119.701 119.800 -0.243 0.000 2.083 58 Q HA -0.124 4.208 4.340 -0.014 0.000 0.198 58 Q C 2.203 177.895 176.000 -0.513 0.000 0.969 58 Q CA 1.683 57.275 55.803 -0.350 0.000 0.838 58 Q CB -0.077 28.437 28.738 -0.374 0.000 0.900 58 Q HN 0.407 nan 8.270 nan 0.000 0.436 59 M N -0.965 118.292 119.600 -0.570 0.000 2.156 59 M HA -0.119 4.352 4.480 -0.014 0.000 0.264 59 M C 1.749 177.860 176.300 -0.315 0.000 1.067 59 M CA 0.770 55.787 55.300 -0.472 0.000 1.131 59 M CB -0.217 32.195 32.600 -0.312 0.000 1.368 59 M HN 0.229 nan 8.290 nan 0.000 0.416 60 L N 0.854 121.892 121.223 -0.308 0.000 2.083 60 L HA -0.186 4.145 4.340 -0.014 0.000 0.209 60 L C 2.287 178.933 176.870 -0.374 0.000 1.083 60 L CA 1.989 56.595 54.840 -0.390 0.000 0.752 60 L CB -0.741 41.055 42.059 -0.439 0.000 0.899 60 L HN 0.226 nan 8.230 nan 0.000 0.433 61 E N -0.424 119.599 120.200 -0.295 0.000 2.051 61 E HA -0.205 4.137 4.350 -0.014 0.000 0.192 61 E C 2.177 178.656 176.600 -0.202 0.000 0.991 61 E CA 1.675 57.935 56.400 -0.234 0.000 0.799 61 E CB -0.455 29.131 29.700 -0.190 0.000 0.748 61 E HN 0.526 nan 8.360 nan 0.000 0.449 62 L N -0.067 121.032 121.223 -0.206 0.000 2.046 62 L HA -0.145 4.187 4.340 -0.014 0.000 0.208 62 L C 2.521 179.306 176.870 -0.143 0.000 1.077 62 L CA 1.208 55.957 54.840 -0.151 0.000 0.747 62 L CB -0.595 41.376 42.059 -0.148 0.000 0.896 62 L HN 0.217 nan 8.230 nan 0.000 0.432 63 A N -0.237 122.465 122.820 -0.195 0.000 1.972 63 A HA -0.187 4.125 4.320 -0.014 0.000 0.219 63 A C 2.265 179.754 177.584 -0.158 0.000 1.169 63 A CA 2.217 54.139 52.037 -0.192 0.000 0.635 63 A CB -0.695 18.152 19.000 -0.256 0.000 0.810 63 A HN 0.523 nan 8.150 nan 0.000 0.446 64 T N -2.153 112.278 114.554 -0.205 0.000 3.044 64 T HA 0.111 4.453 4.350 -0.014 0.000 0.260 64 T C 1.321 175.973 174.700 -0.080 0.000 1.019 64 T CA 0.620 62.645 62.100 -0.127 0.000 0.921 64 T CB -0.144 68.564 68.868 -0.266 0.000 1.053 64 T HN 0.726 nan 8.240 nan 0.000 0.533 65 E N 2.067 122.208 120.200 -0.097 0.000 2.273 65 E HA -0.112 4.229 4.350 -0.014 0.000 0.198 65 E C 1.933 178.488 176.600 -0.075 0.000 1.002 65 E CA 1.222 57.571 56.400 -0.084 0.000 0.828 65 E CB -0.470 29.185 29.700 -0.075 0.000 0.747 65 E HN 0.620 nan 8.360 nan 0.000 0.491 66 A N 1.402 124.183 122.820 -0.065 0.000 2.251 66 A HA -0.005 4.307 4.320 -0.014 0.000 0.209 66 A C 0.204 177.713 177.584 -0.124 0.000 1.187 66 A CA -0.018 51.979 52.037 -0.068 0.000 0.823 66 A CB 0.049 19.034 19.000 -0.026 0.000 0.846 66 A HN 0.305 nan 8.150 nan 0.000 0.486 67 E N -0.016 120.070 120.200 -0.190 0.000 2.279 67 E HA 0.238 4.579 4.350 -0.014 0.000 0.252 67 E C -0.747 175.668 176.600 -0.308 0.000 0.894 67 E CA -0.519 55.685 56.400 -0.327 0.000 0.785 67 E CB 0.668 29.955 29.700 -0.689 0.000 1.237 67 E HN 0.352 nan 8.360 nan 0.000 0.418 68 E N 0.915 120.914 120.200 -0.335 0.000 2.273 68 E HA -0.205 4.136 4.350 -0.014 0.000 0.198 68 E C 0.402 176.746 176.600 -0.425 0.000 1.002 68 E CA 1.381 57.538 56.400 -0.405 0.000 0.828 68 E CB -0.119 29.258 29.700 -0.538 0.000 0.747 68 E HN 0.568 nan 8.360 nan 0.000 0.491 69 H N -1.646 117.342 119.070 -0.137 0.000 2.575 69 H HA 0.164 4.714 4.556 -0.009 0.000 0.267 69 H C 0.051 175.510 175.328 0.217 0.000 0.966 69 H CA -0.229 55.798 56.048 -0.034 0.000 1.165 69 H CB 0.215 29.875 29.762 -0.171 0.000 1.433 69 H HN 0.000 nan 8.280 nan 0.000 0.544 70 F N 1.292 121.275 119.950 0.054 0.000 2.420 70 F HA 0.353 4.869 4.527 -0.019 0.000 0.352 70 F C 0.291 176.166 175.800 0.125 0.000 1.108 70 F CA -0.756 57.355 58.000 0.185 0.000 1.162 70 F CB 1.072 40.173 39.000 0.168 0.000 1.118 70 F HN 0.003 nan 8.300 nan 0.000 0.510 71 S N 3.670 119.608 115.700 0.396 0.000 2.627 71 S HA 0.590 5.051 4.470 -0.014 0.000 0.283 71 S C -0.707 173.914 174.600 0.035 0.000 1.127 71 S CA -0.763 57.497 58.200 0.100 0.000 0.863 71 S CB 2.371 65.533 63.200 -0.064 0.000 1.121 71 S HN 0.381 nan 8.310 nan 0.000 0.479 72 I N 1.346 121.834 120.570 -0.136 0.000 2.336 72 I HA 0.380 4.541 4.170 -0.014 0.000 0.292 72 I C -0.378 175.603 176.117 -0.228 0.000 0.991 72 I CA -0.407 60.800 61.300 -0.155 0.000 1.227 72 I CB 1.086 38.971 38.000 -0.193 0.000 1.366 72 I HN 0.523 nan 8.210 nan 0.000 0.466 73 C N 7.434 126.645 119.300 -0.148 0.000 2.298 73 C HA 0.477 4.928 4.460 -0.014 0.000 0.323 73 C C 1.030 175.988 174.990 -0.053 0.000 1.284 73 C CA -0.544 58.378 59.018 -0.161 0.000 1.577 73 C CB -0.087 27.629 27.740 -0.041 0.000 2.249 73 C HN 0.860 nan 8.230 nan 0.000 0.497 74 L N 3.929 125.115 121.223 -0.061 0.000 2.628 74 L HA 0.184 4.515 4.340 -0.014 0.000 0.229 74 L C 2.147 179.020 176.870 0.004 0.000 1.137 74 L CA 0.096 54.920 54.840 -0.027 0.000 0.909 74 L CB -0.467 41.566 42.059 -0.043 0.000 1.137 74 L HN 0.748 nan 8.230 nan 0.000 0.470 75 E N 1.605 121.821 120.200 0.027 0.000 2.086 75 E HA -0.283 4.059 4.350 -0.014 0.000 0.200 75 E C 1.913 178.530 176.600 0.028 0.000 1.012 75 E CA 1.850 58.275 56.400 0.040 0.000 0.812 75 E CB 0.101 29.844 29.700 0.072 0.000 0.743 75 E HN 0.466 nan 8.360 nan 0.000 0.453 76 E N -0.616 119.607 120.200 0.040 0.000 2.152 76 E HA -0.061 4.281 4.350 -0.014 0.000 0.192 76 E C 1.913 178.520 176.600 0.012 0.000 0.983 76 E CA 0.630 57.047 56.400 0.030 0.000 0.818 76 E CB -0.049 29.682 29.700 0.052 0.000 0.758 76 E HN 0.330 nan 8.360 nan 0.000 0.467 77 L N 1.573 122.804 121.223 0.015 0.000 2.622 77 L HA -0.014 4.317 4.340 -0.014 0.000 0.233 77 L C 1.472 178.338 176.870 -0.007 0.000 1.156 77 L CA -0.121 54.721 54.840 0.004 0.000 0.866 77 L CB -0.580 41.482 42.059 0.005 0.000 0.980 77 L HN 0.056 nan 8.230 nan 0.000 0.448 84 Y N 1.406 121.679 120.300 -0.045 0.000 2.376 84 Y HA 0.380 4.921 4.550 -0.015 0.000 0.325 84 Y C 2.125 178.053 175.900 0.046 0.000 1.199 84 Y CA -0.823 57.269 58.100 -0.014 0.000 1.206 84 Y CB 0.460 38.930 38.460 0.017 0.000 1.229 84 Y HN 0.584 nan 8.280 nan 0.000 0.480 85 T N 0.647 115.327 114.554 0.211 0.000 2.720 85 T HA -0.267 4.075 4.350 -0.014 0.000 0.268 85 T C 1.660 176.443 174.700 0.139 0.000 1.037 85 T CA 1.829 63.988 62.100 0.098 0.000 1.144 85 T CB -0.567 68.282 68.868 -0.032 0.000 0.864 85 T HN 0.749 nan 8.240 nan 0.000 0.444 86 Y N 2.366 122.765 120.300 0.166 0.000 2.114 86 Y HA -0.254 4.288 4.550 -0.014 0.000 0.282 86 Y C 2.145 178.124 175.900 0.132 0.000 1.165 86 Y CA 1.750 59.934 58.100 0.139 0.000 1.148 86 Y CB -0.296 38.272 38.460 0.180 0.000 0.972 86 Y HN 0.159 nan 8.280 nan 0.000 0.504 87 D N -0.626 119.856 120.400 0.137 0.000 2.104 87 D HA -0.181 4.450 4.640 -0.014 0.000 0.194 87 D C 2.127 178.369 176.300 -0.096 0.000 0.994 87 D CA 2.159 56.153 54.000 -0.010 0.000 0.830 87 D CB -0.715 40.139 40.800 0.090 0.000 0.959 87 D HN 0.397 nan 8.370 nan 0.000 0.452 88 T N 1.206 115.742 114.554 -0.030 0.000 2.684 88 T HA -0.136 4.206 4.350 -0.014 0.000 0.267 88 T C 1.915 176.559 174.700 -0.095 0.000 1.036 88 T CA 1.089 63.172 62.100 -0.029 0.000 1.148 88 T CB -0.078 68.812 68.868 0.037 0.000 0.863 88 T HN 0.049 nan 8.240 nan 0.000 0.436 89 M N 0.535 120.048 119.600 -0.145 0.000 2.229 89 M HA 0.127 4.598 4.480 -0.014 0.000 0.264 89 M C 2.218 178.373 176.300 -0.242 0.000 1.063 89 M CA 0.752 55.919 55.300 -0.221 0.000 1.114 89 M CB -1.452 31.024 32.600 -0.207 0.000 1.387 89 M HN 0.183 nan 8.290 nan 0.000 0.420 90 L N 0.783 121.806 121.223 -0.333 0.000 2.017 90 L HA -0.192 4.140 4.340 -0.014 0.000 0.208 90 L C 2.444 179.226 176.870 -0.146 0.000 1.073 90 L CA 1.940 56.593 54.840 -0.312 0.000 0.745 90 L CB -0.820 40.939 42.059 -0.500 0.000 0.894 90 L HN 0.248 nan 8.230 nan 0.000 0.432 91 Q N -0.472 119.258 119.800 -0.117 0.000 2.084 91 Q HA -0.156 4.176 4.340 -0.014 0.000 0.202 91 Q C 2.360 178.362 176.000 0.003 0.000 0.978 91 Q CA 1.901 57.676 55.803 -0.046 0.000 0.844 91 Q CB -0.500 28.220 28.738 -0.029 0.000 0.898 91 Q HN 0.545 nan 8.270 nan 0.000 0.426 92 L N 0.461 121.677 121.223 -0.012 0.000 2.056 92 L HA -0.156 4.175 4.340 -0.014 0.000 0.207 92 L C 2.478 179.488 176.870 0.233 0.000 1.078 92 L CA 1.709 56.604 54.840 0.092 0.000 0.749 92 L CB -0.989 40.922 42.059 -0.247 0.000 0.901 92 L HN 0.321 nan 8.230 nan 0.000 0.433 93 T N -2.921 111.695 114.554 0.103 0.000 2.881 93 T HA -0.172 4.169 4.350 -0.014 0.000 0.270 93 T C 1.756 176.556 174.700 0.166 0.000 1.068 93 T CA 0.923 63.165 62.100 0.237 0.000 1.131 93 T CB -0.127 68.818 68.868 0.128 0.000 0.871 93 T HN 0.295 nan 8.240 nan 0.000 0.479 94 K N 1.218 121.666 120.400 0.081 0.000 2.007 94 K HA 0.067 4.378 4.320 -0.014 0.000 0.206 94 K C 2.525 179.121 176.600 -0.006 0.000 1.047 94 K CA 1.111 57.417 56.287 0.033 0.000 0.937 94 K CB -0.097 32.402 32.500 -0.002 0.000 0.718 94 K HN 0.289 nan 8.250 nan 0.000 0.438 95 K N -0.071 120.290 120.400 -0.065 0.000 2.280 95 K HA -0.108 4.203 4.320 -0.014 0.000 0.202 95 K C -0.063 176.173 176.600 -0.606 0.000 1.047 95 K CA 1.050 57.114 56.287 -0.371 0.000 0.942 95 K CB 0.118 32.304 32.500 -0.524 0.000 0.739 95 K HN 0.208 nan 8.250 nan 0.000 0.457 96 Y N -0.947 119.489 120.300 0.227 0.000 2.535 96 Y HA 0.212 4.754 4.550 -0.013 0.000 0.351 96 Y C -2.236 173.762 175.900 0.163 0.000 1.050 96 Y CA -2.060 56.177 58.100 0.229 0.000 1.168 96 Y CB 1.224 39.902 38.460 0.363 0.000 1.116 96 Y HN -0.037 nan 8.280 nan 0.000 0.654 97 P HA -0.096 nan 4.420 nan 0.000 0.220 97 P C 0.257 177.608 177.300 0.086 0.000 1.148 97 P CA 1.480 64.652 63.100 0.120 0.000 0.803 97 P CB 0.425 32.167 31.700 0.070 0.000 0.782 98 D N -0.379 120.069 120.400 0.081 0.000 3.058 98 D HA 0.182 4.813 4.640 -0.014 0.000 0.272 98 D C -0.508 175.771 176.300 -0.035 0.000 1.350 98 D CA 0.117 54.133 54.000 0.027 0.000 0.863 98 D CB 0.627 41.447 40.800 0.034 0.000 1.064 98 D HN -0.016 nan 8.370 nan 0.000 0.488 99 V N 1.054 120.903 119.914 -0.108 0.000 2.588 99 V HA 0.185 4.296 4.120 -0.014 0.000 0.304 99 V C -0.008 175.832 176.094 -0.424 0.000 1.042 99 V CA -0.872 61.192 62.300 -0.394 0.000 0.877 99 V CB 2.836 34.163 31.823 -0.826 0.000 0.996 99 V HN 0.052 nan 8.190 nan 0.000 0.425 100 Q N 3.998 123.588 119.800 -0.350 0.000 2.377 100 Q HA 0.428 4.760 4.340 -0.014 0.000 0.249 100 Q C -1.377 174.448 176.000 -0.291 0.000 1.005 100 Q CA -0.366 55.298 55.803 -0.232 0.000 0.912 100 Q CB 0.518 29.202 28.738 -0.091 0.000 1.223 100 Q HN 0.630 nan 8.270 nan 0.000 0.459 101 F N 2.663 122.538 119.950 -0.125 0.000 2.412 101 F HA 0.179 4.696 4.527 -0.017 0.000 0.348 101 F C 0.027 175.720 175.800 -0.177 0.000 1.102 101 F CA -0.287 57.645 58.000 -0.113 0.000 1.196 101 F CB 0.767 39.707 39.000 -0.100 0.000 1.144 101 F HN 0.559 nan 8.300 nan 0.000 0.541 102 H N 3.487 122.589 119.070 0.053 0.000 2.673 102 H HA 0.205 4.752 4.556 -0.014 0.000 0.293 102 H C -0.957 174.397 175.328 0.043 0.000 1.065 102 H CA -0.792 55.267 56.048 0.020 0.000 1.236 102 H CB 0.463 30.209 29.762 -0.027 0.000 1.389 102 H HN 0.449 nan 8.280 nan 0.000 0.481 103 F N 4.018 123.950 119.950 -0.030 0.000 2.413 103 F HA 0.299 4.819 4.527 -0.011 0.000 0.359 103 F C -0.216 175.671 175.800 0.145 0.000 1.122 103 F CA -0.568 57.434 58.000 0.003 0.000 1.160 103 F CB 0.097 38.992 39.000 -0.174 0.000 1.146 103 F HN 0.426 nan 8.300 nan 0.000 0.514 104 I N 8.050 128.521 120.570 -0.165 0.000 2.371 104 I HA 0.304 4.465 4.170 -0.014 0.000 0.290 104 I C -0.067 176.108 176.117 0.096 0.000 1.028 104 I CA -0.409 60.897 61.300 0.010 0.000 1.345 104 I CB 0.686 38.645 38.000 -0.068 0.000 1.407 104 I HN 0.466 nan 8.210 nan 0.000 0.501 105 I N 2.327 123.035 120.570 0.230 0.000 2.934 105 I HA 0.784 4.946 4.170 -0.014 0.000 0.306 105 I C 0.289 176.504 176.117 0.163 0.000 1.110 105 I CA -0.964 60.490 61.300 0.257 0.000 1.019 105 I CB 1.859 40.070 38.000 0.353 0.000 1.227 105 I HN 0.514 nan 8.210 nan 0.000 0.434 106 G N 1.670 110.563 108.800 0.154 0.000 2.491 106 G HA2 0.361 4.312 3.960 -0.014 0.000 0.242 106 G HA3 0.361 4.312 3.960 -0.014 0.000 0.242 106 G C 0.897 175.841 174.900 0.074 0.000 1.266 106 G CA -0.069 45.094 45.100 0.105 0.000 0.844 106 G HN 1.082 nan 8.290 nan 0.000 0.571 107 G N 0.527 109.349 108.800 0.035 0.000 2.450 107 G HA2 -0.189 3.762 3.960 -0.014 0.000 0.220 107 G HA3 -0.189 3.762 3.960 -0.014 0.000 0.220 107 G C 1.208 176.089 174.900 -0.032 0.000 1.130 107 G CA 1.131 46.227 45.100 -0.006 0.000 0.760 107 G HN 0.556 nan 8.290 nan 0.000 0.557 108 D N -0.138 120.259 120.400 -0.005 0.000 2.264 108 D HA -0.053 4.578 4.640 -0.014 0.000 0.208 108 D C 2.205 178.526 176.300 0.034 0.000 0.966 108 D CA 0.658 54.658 54.000 -0.001 0.000 0.864 108 D CB -0.076 40.755 40.800 0.050 0.000 0.933 108 D HN 0.368 nan 8.370 nan 0.000 0.499 109 M N -0.067 119.590 119.600 0.096 0.000 2.447 109 M HA -0.013 4.459 4.480 -0.014 0.000 0.264 109 M C 1.582 177.892 176.300 0.017 0.000 1.095 109 M CA 0.739 56.160 55.300 0.200 0.000 1.125 109 M CB 0.044 32.812 32.600 0.280 0.000 1.389 109 M HN -0.221 nan 8.290 nan 0.000 0.459 110 V N 0.707 120.563 119.914 -0.097 0.000 2.392 110 V HA -0.284 3.828 4.120 -0.014 0.000 0.249 110 V C 2.334 178.288 176.094 -0.234 0.000 1.059 110 V CA 2.253 64.442 62.300 -0.185 0.000 1.051 110 V CB -1.025 30.720 31.823 -0.131 0.000 0.658 110 V HN 0.636 nan 8.190 nan 0.000 0.455 111 E N -0.646 119.355 120.200 -0.332 0.000 2.265 111 E HA -0.218 4.123 4.350 -0.014 0.000 0.196 111 E C 1.497 177.871 176.600 -0.376 0.000 0.996 111 E CA 1.346 57.483 56.400 -0.440 0.000 0.832 111 E CB -0.070 29.232 29.700 -0.663 0.000 0.756 111 E HN 0.834 nan 8.360 nan 0.000 0.491 112 Y N -0.506 119.785 120.300 -0.016 0.000 2.507 112 Y HA 0.184 4.725 4.550 -0.015 0.000 0.254 112 Y C 1.688 177.582 175.900 -0.010 0.000 1.171 112 Y CA -0.629 57.503 58.100 0.053 0.000 1.238 112 Y CB 0.439 38.993 38.460 0.156 0.000 1.148 112 Y HN -0.009 nan 8.280 nan 0.000 0.525 113 L N 0.823 121.944 121.223 -0.168 0.000 2.046 113 L HA -0.141 4.191 4.340 -0.014 0.000 0.208 113 L C -0.612 176.161 176.870 -0.161 0.000 1.077 113 L CA 1.166 55.655 54.840 -0.585 0.000 0.747 113 L CB -1.416 40.240 42.059 -0.672 0.000 0.896 113 L HN 0.156 nan 8.230 nan 0.000 0.432 114 P HA -0.175 nan 4.420 nan 0.000 0.223 114 P C 1.079 178.471 177.300 0.153 0.000 1.144 114 P CA 1.344 64.561 63.100 0.195 0.000 0.783 114 P CB 0.015 31.796 31.700 0.136 0.000 0.771 115 K N -2.780 117.749 120.400 0.215 0.000 2.426 115 K HA 0.005 4.316 4.320 -0.014 0.000 0.193 115 K C 0.141 176.920 176.600 0.299 0.000 1.028 115 K CA -0.088 56.338 56.287 0.231 0.000 1.047 115 K CB -0.002 32.634 32.500 0.228 0.000 0.821 115 K HN 0.104 nan 8.250 nan 0.000 0.513 116 W N 0.806 122.098 121.300 -0.012 0.000 2.190 116 W HA 0.049 4.700 4.660 -0.016 0.000 0.330 116 W C 0.404 176.885 176.519 -0.064 0.000 1.299 116 W CA -1.339 55.987 57.345 -0.031 0.000 1.215 116 W CB -0.335 29.102 29.460 -0.038 0.000 1.147 116 W HN 0.008 nan 8.180 nan 0.000 0.563 117 Y N 4.785 125.046 120.300 -0.065 0.000 2.802 117 Y HA -0.134 4.407 4.550 -0.015 0.000 0.333 117 Y C 1.200 177.037 175.900 -0.104 0.000 1.244 117 Y CA 0.735 58.708 58.100 -0.212 0.000 1.558 117 Y CB -0.143 37.965 38.460 -0.588 0.000 1.233 117 Y HN 0.607 nan 8.280 nan 0.000 0.547 118 N N 4.159 122.404 118.700 -0.759 0.000 2.735 118 N HA -0.281 4.450 4.740 -0.014 0.000 0.248 118 N C 0.820 176.097 175.510 -0.390 0.000 1.083 118 N CA 1.013 53.589 53.050 -0.790 0.000 0.703 118 N CB -1.254 36.392 38.487 -1.402 0.000 1.005 118 N HN 0.839 nan 8.380 nan 0.000 0.550 119 I N 0.755 121.211 120.570 -0.190 0.000 2.248 119 I HA -0.251 3.910 4.170 -0.014 0.000 0.248 119 I C 1.693 177.694 176.117 -0.193 0.000 1.107 119 I CA 1.986 63.209 61.300 -0.129 0.000 1.373 119 I CB 0.056 37.961 38.000 -0.159 0.000 1.055 119 I HN 0.246 nan 8.210 nan 0.000 0.418 120 E N 0.615 120.704 120.200 -0.186 0.000 2.158 120 E HA 0.021 4.363 4.350 -0.014 0.000 0.191 120 E C 2.187 178.720 176.600 -0.112 0.000 0.982 120 E CA 1.155 57.471 56.400 -0.140 0.000 0.823 120 E CB -0.499 29.149 29.700 -0.086 0.000 0.766 120 E HN 0.596 nan 8.360 nan 0.000 0.468 121 A N 0.647 123.371 122.820 -0.160 0.000 1.970 121 A HA -0.015 4.296 4.320 -0.014 0.000 0.216 121 A C 2.033 179.654 177.584 0.063 0.000 1.170 121 A CA 0.573 52.556 52.037 -0.090 0.000 0.645 121 A CB -0.377 18.469 19.000 -0.256 0.000 0.816 121 A HN 0.257 nan 8.150 nan 0.000 0.447 122 L N -0.160 121.098 121.223 0.058 0.000 2.131 122 L HA -0.037 4.294 4.340 -0.014 0.000 0.210 122 L C 2.047 178.930 176.870 0.021 0.000 1.092 122 L CA 1.521 56.457 54.840 0.161 0.000 0.759 122 L CB -0.574 41.605 42.059 0.200 0.000 0.903 122 L HN 0.370 nan 8.230 nan 0.000 0.435 123 L N -0.565 120.654 121.223 -0.006 0.000 2.265 123 L HA -0.183 4.148 4.340 -0.014 0.000 0.215 123 L C 1.714 178.563 176.870 -0.035 0.000 1.117 123 L CA 0.947 55.772 54.840 -0.024 0.000 0.782 123 L CB -0.591 41.425 42.059 -0.071 0.000 0.914 123 L HN 0.293 nan 8.230 nan 0.000 0.441 124 D N -0.650 119.743 120.400 -0.011 0.000 2.323 124 D HA -0.004 4.627 4.640 -0.014 0.000 0.209 124 D C 2.213 178.512 176.300 -0.002 0.000 0.973 124 D CA 0.744 54.743 54.000 -0.001 0.000 0.874 124 D CB 0.300 41.111 40.800 0.018 0.000 0.930 124 D HN 0.322 nan 8.370 nan 0.000 0.521 125 L N 0.085 121.303 121.223 -0.008 0.000 2.298 125 L HA 0.104 4.435 4.340 -0.014 0.000 0.209 125 L C 0.937 177.780 176.870 -0.046 0.000 1.084 125 L CA 0.243 55.076 54.840 -0.012 0.000 0.816 125 L CB 0.240 42.286 42.059 -0.022 0.000 0.967 125 L HN -0.104 nan 8.230 nan 0.000 0.460 126 V N -4.824 114.999 119.914 -0.152 0.000 3.130 126 V HA 0.539 4.650 4.120 -0.014 0.000 0.310 126 V C -0.469 175.439 176.094 -0.309 0.000 1.158 126 V CA -0.547 61.615 62.300 -0.231 0.000 1.029 126 V CB 1.833 33.428 31.823 -0.380 0.000 1.057 126 V HN -0.106 nan 8.190 nan 0.000 0.436 127 T N 3.227 117.587 114.554 -0.324 0.000 2.743 127 T HA 0.599 4.940 4.350 -0.014 0.000 0.292 127 T C -0.507 174.074 174.700 -0.199 0.000 0.972 127 T CA 0.194 62.132 62.100 -0.270 0.000 0.967 127 T CB 0.238 68.873 68.868 -0.390 0.000 0.926 127 T HN 0.483 nan 8.240 nan 0.000 0.459 128 F N 2.232 122.189 119.950 0.011 0.000 2.471 128 F HA 0.369 4.887 4.527 -0.015 0.000 0.353 128 F C 0.511 176.361 175.800 0.084 0.000 1.113 128 F CA -0.430 57.613 58.000 0.071 0.000 1.262 128 F CB 0.752 39.748 39.000 -0.007 0.000 1.146 128 F HN 0.168 nan 8.300 nan 0.000 0.578 129 V N 2.809 122.918 119.914 0.324 0.000 2.407 129 V HA 0.527 4.639 4.120 -0.014 0.000 0.291 129 V C 0.234 176.444 176.094 0.193 0.000 1.018 129 V CA -0.842 61.589 62.300 0.217 0.000 0.842 129 V CB 1.319 33.249 31.823 0.178 0.000 0.996 129 V HN 0.893 nan 8.190 nan 0.000 0.426 130 G N 3.274 112.159 108.800 0.141 0.000 2.332 130 G HA2 0.536 4.487 3.960 -0.014 0.000 0.310 130 G HA3 0.536 4.487 3.960 -0.014 0.000 0.310 130 G C -0.664 174.288 174.900 0.086 0.000 1.123 130 G CA -0.428 44.733 45.100 0.101 0.000 0.873 130 G HN 0.525 nan 8.290 nan 0.000 0.460 131 V N 2.080 122.042 119.914 0.081 0.000 2.368 131 V HA 0.544 4.655 4.120 -0.014 0.000 0.266 131 V C 0.729 176.854 176.094 0.053 0.000 1.045 131 V CA -0.389 61.956 62.300 0.074 0.000 0.899 131 V CB 0.547 32.419 31.823 0.082 0.000 1.006 131 V HN 0.977 nan 8.190 nan 0.000 0.470 132 A N 5.991 128.845 122.820 0.057 0.000 2.320 132 A HA 0.753 5.064 4.320 -0.014 0.000 0.334 132 A C 0.191 177.812 177.584 0.061 0.000 1.147 132 A CA -0.843 51.222 52.037 0.047 0.000 0.820 132 A CB 0.785 19.833 19.000 0.080 0.000 1.218 132 A HN 0.814 nan 8.150 nan 0.000 0.482 133 R N 0.966 121.488 120.500 0.036 0.000 2.643 133 R HA 0.256 4.587 4.340 -0.014 0.000 0.270 133 R C -2.451 173.963 176.300 0.190 0.000 1.061 133 R CA -1.129 55.029 56.100 0.096 0.000 1.107 133 R CB -0.112 30.226 30.300 0.062 0.000 0.999 133 R HN 0.421 nan 8.270 nan 0.000 0.460 134 P HA -0.032 nan 4.420 nan 0.000 0.263 134 P C 0.448 177.823 177.300 0.126 0.000 1.195 134 P CA 0.996 64.165 63.100 0.115 0.000 0.762 134 P CB 0.661 32.407 31.700 0.076 0.000 0.799 135 G N 1.422 110.269 108.800 0.078 0.000 2.195 135 G HA2 -0.260 3.692 3.960 -0.014 0.000 0.246 135 G HA3 -0.260 3.692 3.960 -0.014 0.000 0.246 135 G C -0.273 174.594 174.900 -0.055 0.000 0.984 135 G CA -0.423 44.675 45.100 -0.003 0.000 0.633 135 G HN 0.448 nan 8.290 nan 0.000 0.525 136 Y N 0.966 121.271 120.300 0.008 0.000 2.352 136 Y HA 0.613 5.154 4.550 -0.014 0.000 0.326 136 Y C 0.857 176.760 175.900 0.004 0.000 1.166 136 Y CA -0.382 57.721 58.100 0.005 0.000 1.182 136 Y CB 1.249 39.712 38.460 0.006 0.000 1.216 136 Y HN -0.008 nan 8.280 nan 0.000 0.474 137 K N 3.625 124.122 120.400 0.162 0.000 2.185 137 K HA 0.469 4.780 4.320 -0.014 0.000 0.269 137 K C -1.223 175.439 176.600 0.103 0.000 0.987 137 K CA -0.574 55.772 56.287 0.098 0.000 0.865 137 K CB 1.255 33.782 32.500 0.044 0.000 1.090 137 K HN 0.486 nan 8.250 nan 0.000 0.450 138 L N 3.804 125.064 121.223 0.062 0.000 2.331 138 L HA 0.289 4.620 4.340 -0.014 0.000 0.278 138 L C 0.393 177.263 176.870 -0.001 0.000 1.106 138 L CA -0.531 54.324 54.840 0.025 0.000 0.824 138 L CB 0.422 42.488 42.059 0.012 0.000 1.142 138 L HN 0.346 nan 8.230 nan 0.000 0.443 139 R N 2.153 122.638 120.500 -0.025 0.000 2.229 139 R HA 0.528 4.860 4.340 -0.014 0.000 0.328 139 R C -0.383 175.866 176.300 -0.085 0.000 1.009 139 R CA -0.269 55.802 56.100 -0.048 0.000 0.864 139 R CB 1.523 31.794 30.300 -0.048 0.000 1.085 139 R HN 0.610 nan 8.270 nan 0.000 0.453 140 T N 1.982 116.480 114.554 -0.094 0.000 2.957 140 T HA 0.303 4.645 4.350 -0.014 0.000 0.336 140 T C -2.114 172.477 174.700 -0.181 0.000 1.462 140 T CA -1.033 60.980 62.100 -0.144 0.000 1.073 140 T CB 1.455 70.260 68.868 -0.105 0.000 1.319 140 T HN 0.273 nan 8.240 nan 0.000 0.485 141 P HA 0.161 nan 4.420 nan 0.000 0.222 141 P C -0.304 176.798 177.300 -0.331 0.000 1.153 141 P CA 0.740 63.605 63.100 -0.392 0.000 0.798 141 P CB -0.024 31.295 31.700 -0.634 0.000 0.796 142 Y N 0.586 120.839 120.300 -0.078 0.000 2.316 142 Y HA 0.325 4.866 4.550 -0.014 0.000 0.324 142 Y C -1.601 174.280 175.900 -0.031 0.000 1.267 142 Y CA -2.990 55.074 58.100 -0.060 0.000 1.311 142 Y CB 0.029 38.431 38.460 -0.096 0.000 1.267 142 Y HN -0.159 nan 8.280 nan 0.000 0.516 143 P HA 0.154 nan 4.420 nan 0.000 0.268 143 P C -0.864 176.506 177.300 0.118 0.000 1.541 143 P CA 0.249 63.413 63.100 0.105 0.000 1.093 143 P CB -0.233 31.518 31.700 0.084 0.000 1.551 144 I N -0.247 120.386 120.570 0.105 0.000 2.797 144 I HA 0.610 4.771 4.170 -0.014 0.000 0.307 144 I C -0.574 175.603 176.117 0.100 0.000 1.033 144 I CA -0.879 60.497 61.300 0.126 0.000 1.071 144 I CB 2.407 40.483 38.000 0.126 0.000 1.255 144 I HN -0.106 nan 8.210 nan 0.000 0.445 145 T N 2.573 117.198 114.554 0.118 0.000 2.882 145 T HA 0.382 4.723 4.350 -0.014 0.000 0.287 145 T C -0.110 174.649 174.700 0.098 0.000 0.992 145 T CA -0.203 61.958 62.100 0.103 0.000 1.076 145 T CB 1.184 70.127 68.868 0.125 0.000 0.961 145 T HN 0.687 nan 8.240 nan 0.000 0.490 146 T N 2.639 117.240 114.554 0.078 0.000 2.797 146 T HA 0.571 4.912 4.350 -0.014 0.000 0.279 146 T C -0.515 174.228 174.700 0.071 0.000 0.991 146 T CA -0.528 61.616 62.100 0.073 0.000 0.979 146 T CB 1.104 70.008 68.868 0.061 0.000 0.943 146 T HN 0.325 nan 8.240 nan 0.000 0.444 147 V N 3.466 123.425 119.914 0.075 0.000 2.487 147 V HA 0.353 4.465 4.120 -0.014 0.000 0.298 147 V C -0.073 176.067 176.094 0.076 0.000 1.028 147 V CA -0.964 61.380 62.300 0.073 0.000 0.860 147 V CB 1.880 33.751 31.823 0.078 0.000 0.991 147 V HN 0.850 nan 8.190 nan 0.000 0.427 148 E N 5.242 125.485 120.200 0.073 0.000 2.194 148 E HA 0.578 4.919 4.350 -0.014 0.000 0.284 148 E C -1.022 175.626 176.600 0.079 0.000 1.035 148 E CA -0.165 56.281 56.400 0.077 0.000 0.836 148 E CB 1.529 31.271 29.700 0.071 0.000 1.070 148 E HN 0.505 nan 8.360 nan 0.000 0.401 149 I N 4.141 124.761 120.570 0.084 0.000 2.619 149 I HA 0.277 4.438 4.170 -0.014 0.000 0.292 149 I C -2.424 173.744 176.117 0.085 0.000 1.100 149 I CA -2.779 58.575 61.300 0.091 0.000 1.043 149 I CB 2.114 40.180 38.000 0.109 0.000 1.239 149 I HN 0.211 nan 8.210 nan 0.000 0.420 150 P HA 0.008 nan 4.420 nan 0.000 0.265 150 P C -0.453 176.899 177.300 0.086 0.000 1.193 150 P CA -0.049 63.086 63.100 0.059 0.000 0.765 150 P CB 0.495 32.208 31.700 0.021 0.000 0.823 151 E N 2.298 122.546 120.200 0.081 0.000 2.376 151 E HA 0.067 4.409 4.350 -0.014 0.000 0.266 151 E C -1.157 175.558 176.600 0.191 0.000 1.009 151 E CA -0.090 56.378 56.400 0.112 0.000 0.902 151 E CB 0.088 29.833 29.700 0.074 0.000 0.972 151 E HN 0.206 nan 8.360 nan 0.000 0.439 152 F N 4.341 124.305 119.950 0.023 0.000 2.552 152 F HA 0.429 4.945 4.527 -0.018 0.000 0.369 152 F C -0.182 175.612 175.800 -0.010 0.000 1.112 152 F CA -1.629 56.380 58.000 0.016 0.000 1.129 152 F CB 0.809 39.837 39.000 0.046 0.000 1.360 152 F HN 0.517 nan 8.300 nan 0.000 0.473 153 A N 5.037 127.980 122.820 0.205 0.000 2.604 153 A HA 0.373 4.684 4.320 -0.014 0.000 0.248 153 A C 0.036 177.531 177.584 -0.147 0.000 1.466 153 A CA 0.133 52.177 52.037 0.011 0.000 1.222 153 A CB -0.927 18.096 19.000 0.038 0.000 0.945 153 A HN 0.447 nan 8.150 nan 0.000 0.600 154 V N 0.906 120.571 119.914 -0.415 0.000 2.644 154 V HA 0.759 4.871 4.120 -0.014 0.000 0.295 154 V C 0.081 175.764 176.094 -0.686 0.000 1.053 154 V CA 0.398 62.335 62.300 -0.606 0.000 0.987 154 V CB 1.760 33.000 31.823 -0.973 0.000 1.006 154 V HN 0.846 nan 8.190 nan 0.000 0.472 155 S N 3.063 118.424 115.700 -0.566 0.000 2.579 155 S HA 0.422 4.883 4.470 -0.014 0.000 0.272 155 S C 0.588 175.086 174.600 -0.170 0.000 1.141 155 S CA 0.015 58.013 58.200 -0.336 0.000 0.843 155 S CB 1.483 64.604 63.200 -0.131 0.000 1.122 155 S HN 0.746 nan 8.310 nan 0.000 0.468 156 S N 1.702 117.457 115.700 0.091 0.000 2.365 156 S HA -0.165 4.296 4.470 -0.014 0.000 0.225 156 S C 2.243 176.820 174.600 -0.039 0.000 1.039 156 S CA 2.069 60.328 58.200 0.098 0.000 1.033 156 S CB -0.799 62.471 63.200 0.117 0.000 0.887 156 S HN 1.040 nan 8.310 nan 0.000 0.447 157 S N 1.939 117.615 115.700 -0.040 0.000 2.383 157 S HA -0.058 4.404 4.470 -0.014 0.000 0.227 157 S C 1.872 176.429 174.600 -0.072 0.000 1.026 157 S CA 1.088 59.255 58.200 -0.056 0.000 0.981 157 S CB -0.660 62.521 63.200 -0.032 0.000 0.818 157 S HN 0.352 nan 8.310 nan 0.000 0.472 158 L N 1.484 122.658 121.223 -0.082 0.000 2.046 158 L HA 0.090 4.421 4.340 -0.014 0.000 0.208 158 L C 2.269 179.081 176.870 -0.095 0.000 1.077 158 L CA 1.578 56.366 54.840 -0.088 0.000 0.747 158 L CB -0.716 41.276 42.059 -0.111 0.000 0.896 158 L HN 0.364 nan 8.230 nan 0.000 0.432 159 L N -0.821 120.338 121.223 -0.105 0.000 2.046 159 L HA -0.178 4.153 4.340 -0.014 0.000 0.208 159 L C 2.826 179.667 176.870 -0.048 0.000 1.077 159 L CA 1.317 56.111 54.840 -0.077 0.000 0.747 159 L CB -0.546 41.511 42.059 -0.004 0.000 0.896 159 L HN 0.246 nan 8.230 nan 0.000 0.432 160 R N -0.082 120.310 120.500 -0.180 0.000 2.091 160 R HA -0.224 4.108 4.340 -0.014 0.000 0.238 160 R C 2.229 178.511 176.300 -0.030 0.000 1.136 160 R CA 1.747 57.688 56.100 -0.265 0.000 0.959 160 R CB -0.379 29.732 30.300 -0.314 0.000 0.856 160 R HN 0.461 nan 8.270 nan 0.000 0.437 161 E N 1.204 121.382 120.200 -0.036 0.000 2.051 161 E HA -0.230 4.111 4.350 -0.014 0.000 0.192 161 E C 1.963 178.564 176.600 0.001 0.000 0.991 161 E CA 1.273 57.669 56.400 -0.006 0.000 0.799 161 E CB 0.054 29.741 29.700 -0.022 0.000 0.748 161 E HN 0.259 nan 8.360 nan 0.000 0.449 162 R N -0.916 119.559 120.500 -0.042 0.000 2.092 162 R HA -0.103 4.229 4.340 -0.014 0.000 0.231 162 R C 2.292 178.541 176.300 -0.086 0.000 1.119 162 R CA 1.515 57.562 56.100 -0.088 0.000 0.970 162 R CB -0.333 29.870 30.300 -0.162 0.000 0.864 162 R HN 0.330 nan 8.270 nan 0.000 0.440 163 Y N 0.799 121.107 120.300 0.013 0.000 2.224 163 Y HA -0.216 4.324 4.550 -0.017 0.000 0.289 163 Y C 2.480 178.425 175.900 0.074 0.000 1.146 163 Y CA 1.295 59.435 58.100 0.067 0.000 1.182 163 Y CB 0.044 38.590 38.460 0.144 0.000 0.983 163 Y HN -0.022 nan 8.280 nan 0.000 0.524 164 K N 0.753 121.279 120.400 0.211 0.000 2.097 164 K HA -0.177 4.134 4.320 -0.014 0.000 0.205 164 K C 0.989 177.643 176.600 0.090 0.000 1.050 164 K CA 1.617 57.990 56.287 0.144 0.000 0.938 164 K CB -0.044 32.522 32.500 0.110 0.000 0.718 164 K HN 0.391 nan 8.250 nan 0.000 0.442 165 E N 0.630 120.866 120.200 0.060 0.000 2.476 165 E HA -0.005 4.336 4.350 -0.014 0.000 0.191 165 E C -0.727 175.890 176.600 0.028 0.000 1.064 165 E CA 0.011 56.431 56.400 0.033 0.000 0.866 165 E CB 0.225 29.933 29.700 0.012 0.000 0.952 165 E HN 0.188 nan 8.360 nan 0.000 0.492 166 K N 1.033 121.462 120.400 0.049 0.000 3.077 166 K HA -0.245 4.066 4.320 -0.014 0.000 0.264 166 K C -0.163 176.436 176.600 -0.002 0.000 1.008 166 K CA 0.574 56.887 56.287 0.044 0.000 0.740 166 K CB -1.389 31.139 32.500 0.047 0.000 1.273 166 K HN 0.077 nan 8.250 nan 0.000 0.477 167 K N 0.902 121.273 120.400 -0.048 0.000 2.156 167 K HA 0.269 4.580 4.320 -0.014 0.000 0.250 167 K C 0.001 176.525 176.600 -0.126 0.000 0.955 167 K CA -0.500 55.746 56.287 -0.068 0.000 0.855 167 K CB 1.508 33.971 32.500 -0.063 0.000 1.101 167 K HN 0.080 nan 8.250 nan 0.000 0.434 168 T N 0.944 115.447 114.554 -0.084 0.000 2.946 168 T HA 0.021 4.362 4.350 -0.014 0.000 0.311 168 T C 0.260 174.878 174.700 -0.136 0.000 1.063 168 T CA -0.111 61.937 62.100 -0.087 0.000 1.139 168 T CB -0.042 68.810 68.868 -0.028 0.000 0.994 168 T HN 0.663 nan 8.240 nan 0.000 0.547 169 C N 4.841 124.046 119.300 -0.159 0.000 3.115 169 C HA 0.401 4.852 4.460 -0.014 0.000 0.277 169 C C 0.795 175.779 174.990 -0.010 0.000 1.460 169 C CA -0.701 58.236 59.018 -0.135 0.000 1.789 169 C CB -1.192 26.367 27.740 -0.302 0.000 2.674 169 C HN 0.876 nan 8.230 nan 0.000 0.582 170 K N 0.594 120.973 120.400 -0.036 0.000 2.484 170 K HA 0.071 4.382 4.320 -0.014 0.000 0.280 170 K C 0.068 176.668 176.600 0.001 0.000 1.013 170 K CA 0.786 56.984 56.287 -0.149 0.000 1.029 170 K CB 0.083 32.388 32.500 -0.324 0.000 0.902 170 K HN 0.572 nan 8.250 nan 0.000 0.481 171 Y N 0.392 120.807 120.300 0.192 0.000 4.884 171 Y HA -0.350 4.191 4.550 -0.014 0.000 0.276 171 Y C 0.796 176.931 175.900 0.393 0.000 0.915 171 Y CA 0.653 58.885 58.100 0.221 0.000 1.768 171 Y CB -1.445 37.089 38.460 0.123 0.000 1.172 171 Y HN 0.528 nan 8.280 nan 0.000 0.470 172 L N 0.301 121.794 121.223 0.451 0.000 2.298 172 L HA 0.190 4.521 4.340 -0.014 0.000 0.209 172 L C 0.818 177.900 176.870 0.354 0.000 1.084 172 L CA 0.877 55.930 54.840 0.355 0.000 0.816 172 L CB 0.197 42.325 42.059 0.116 0.000 0.967 172 L HN 0.262 nan 8.230 nan 0.000 0.460 173 L N -4.576 116.824 121.223 0.294 0.000 2.409 173 L HA 0.696 5.028 4.340 -0.014 0.000 0.255 173 L C -2.903 173.870 176.870 -0.162 0.000 1.027 173 L CA -2.212 52.614 54.840 -0.024 0.000 0.834 173 L CB 1.342 43.450 42.059 0.081 0.000 1.426 173 L HN -0.343 nan 8.230 nan 0.000 0.411 174 P HA 0.125 nan 4.420 nan 0.000 0.269 174 P C -0.023 177.291 177.300 0.024 0.000 1.209 174 P CA -0.006 62.951 63.100 -0.238 0.000 0.776 174 P CB 0.647 32.186 31.700 -0.269 0.000 0.876 175 E N 1.769 122.033 120.200 0.106 0.000 2.058 175 E HA -0.243 4.098 4.350 -0.014 0.000 0.194 175 E C 1.460 178.104 176.600 0.073 0.000 0.997 175 E CA 1.474 57.930 56.400 0.092 0.000 0.801 175 E CB -0.214 29.538 29.700 0.088 0.000 0.746 175 E HN 0.469 nan 8.360 nan 0.000 0.450 176 K N 0.383 120.815 120.400 0.053 0.000 2.281 176 K HA -0.116 4.196 4.320 -0.014 0.000 0.203 176 K C 1.991 178.625 176.600 0.057 0.000 1.046 176 K CA 0.727 57.042 56.287 0.046 0.000 0.938 176 K CB 0.129 32.640 32.500 0.019 0.000 0.737 176 K HN -0.015 nan 8.250 nan 0.000 0.458 177 V N 0.970 120.906 119.914 0.036 0.000 2.446 177 V HA -0.184 3.928 4.120 -0.014 0.000 0.244 177 V C 2.052 178.222 176.094 0.126 0.000 1.039 177 V CA 1.350 63.680 62.300 0.049 0.000 1.045 177 V CB -0.277 31.546 31.823 0.000 0.000 0.681 177 V HN 0.314 nan 8.190 nan 0.000 0.459 178 Q N -0.306 119.576 119.800 0.137 0.000 2.061 178 Q HA -0.188 4.143 4.340 -0.014 0.000 0.204 178 Q C 2.384 178.461 176.000 0.128 0.000 0.984 178 Q CA 1.927 57.843 55.803 0.189 0.000 0.846 178 Q CB -0.422 28.438 28.738 0.204 0.000 0.902 178 Q HN 0.495 nan 8.270 nan 0.000 0.421 179 V N 0.270 120.248 119.914 0.106 0.000 2.287 179 V HA -0.301 3.810 4.120 -0.014 0.000 0.248 179 V C 1.965 178.093 176.094 0.056 0.000 1.053 179 V CA 2.065 64.407 62.300 0.071 0.000 1.027 179 V CB -0.672 31.190 31.823 0.064 0.000 0.646 179 V HN 0.393 nan 8.190 nan 0.000 0.447 180 Y N 0.360 120.643 120.300 -0.028 0.000 2.128 180 Y HA -0.281 4.258 4.550 -0.018 0.000 0.284 180 Y C 2.278 178.123 175.900 -0.092 0.000 1.154 180 Y CA 2.046 60.114 58.100 -0.054 0.000 1.149 180 Y CB -0.194 38.234 38.460 -0.054 0.000 0.976 180 Y HN 0.184 nan 8.280 nan 0.000 0.505 181 I N 0.097 120.711 120.570 0.074 0.000 2.163 181 I HA -0.318 3.843 4.170 -0.014 0.000 0.243 181 I C 2.174 178.171 176.117 -0.200 0.000 1.085 181 I CA 1.977 63.204 61.300 -0.122 0.000 1.347 181 I CB -0.386 37.458 38.000 -0.260 0.000 1.044 181 I HN 0.315 nan 8.210 nan 0.000 0.408 182 E N 0.218 120.353 120.200 -0.108 0.000 2.072 182 E HA -0.127 4.215 4.350 -0.014 0.000 0.190 182 E C 2.176 178.716 176.600 -0.099 0.000 0.982 182 E CA 0.618 56.980 56.400 -0.063 0.000 0.803 182 E CB 0.025 29.739 29.700 0.022 0.000 0.755 182 E HN 0.252 nan 8.360 nan 0.000 0.453 183 R N 0.501 120.924 120.500 -0.127 0.000 2.285 183 R HA 0.001 4.332 4.340 -0.014 0.000 0.213 183 R C 0.666 176.827 176.300 -0.232 0.000 1.068 183 R CA 0.774 56.782 56.100 -0.154 0.000 1.004 183 R CB -0.238 29.976 30.300 -0.144 0.000 0.873 183 R HN 0.213 nan 8.270 nan 0.000 0.467 184 N N -1.395 117.120 118.700 -0.308 0.000 2.210 184 N HA 0.087 4.818 4.740 -0.014 0.000 0.203 184 N C 0.382 175.748 175.510 -0.240 0.000 1.175 184 N CA 0.589 53.436 53.050 -0.338 0.000 0.894 184 N CB 1.209 39.358 38.487 -0.563 0.000 1.041 184 N HN 0.210 nan 8.380 nan 0.000 0.506 185 G N 1.298 109.974 108.800 -0.206 0.000 2.225 185 G HA2 -0.259 3.692 3.960 -0.014 0.000 0.264 185 G HA3 -0.259 3.692 3.960 -0.014 0.000 0.264 185 G C -0.198 174.580 174.900 -0.203 0.000 1.060 185 G CA -0.060 44.946 45.100 -0.156 0.000 0.833 185 G HN 0.162 nan 8.290 nan 0.000 0.498 186 L N -0.728 120.301 121.223 -0.325 0.000 2.452 186 L HA 0.520 4.852 4.340 -0.014 0.000 0.267 186 L C 1.423 178.035 176.870 -0.430 0.000 1.188 186 L CA -0.627 53.878 54.840 -0.557 0.000 0.821 186 L CB 0.137 41.624 42.059 -0.953 0.000 1.102 186 L HN 0.449 nan 8.230 nan 0.000 0.470 187 Y N 0.000 120.274 120.300 -0.043 0.000 2.660 187 Y HA 0.000 4.539 4.550 -0.018 0.000 0.201 187 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 187 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 187 Y HN 0.000 nan 8.280 nan 0.000 0.758