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 2wvj_1_G DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRYXXXXXX DATA SEQUENCE XXXXXXXALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYSKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.288 176.300 -0.020 0.000 0.893 18 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 18 R CB 0.000 30.308 30.300 0.013 0.000 0.687 19 G N 1.471 110.249 108.800 -0.038 0.000 2.522 19 G HA2 0.579 4.539 3.960 0.000 0.000 0.304 19 G HA3 0.579 4.539 3.960 0.000 0.000 0.304 19 G C -0.933 173.933 174.900 -0.057 0.000 1.210 19 G CA -0.259 44.803 45.100 -0.063 0.000 0.960 19 G HN 0.544 nan 8.290 nan 0.000 0.497 20 Q N -1.761 117.995 119.800 -0.073 0.000 2.647 20 Q HA 0.528 4.868 4.340 0.000 0.000 0.283 20 Q C -1.884 174.079 176.000 -0.063 0.000 0.943 20 Q CA -0.892 54.878 55.803 -0.056 0.000 0.813 20 Q CB 1.329 30.043 28.738 -0.040 0.000 1.477 20 Q HN 0.433 nan 8.270 nan 0.000 0.393 21 I N 1.417 121.962 120.570 -0.043 0.000 2.406 21 I HA 0.347 4.517 4.170 0.000 0.000 0.290 21 I C -0.732 175.371 176.117 -0.022 0.000 0.999 21 I CA -0.643 60.636 61.300 -0.035 0.000 1.124 21 I CB 2.017 40.001 38.000 -0.027 0.000 1.289 21 I HN 0.505 nan 8.210 nan 0.000 0.441 22 Q N 5.327 125.115 119.800 -0.019 0.000 2.333 22 Q HA 0.651 4.991 4.340 0.000 0.000 0.267 22 Q C -1.274 174.721 176.000 -0.008 0.000 1.012 22 Q CA -0.856 54.942 55.803 -0.008 0.000 0.824 22 Q CB 3.273 32.014 28.738 0.004 0.000 1.290 22 Q HN 0.401 nan 8.270 nan 0.000 0.449 23 V N 3.940 123.849 119.914 -0.008 0.000 2.448 23 V HA 0.466 4.586 4.120 0.000 0.000 0.295 23 V C -0.461 175.625 176.094 -0.014 0.000 1.025 23 V CA -0.626 61.667 62.300 -0.012 0.000 0.859 23 V CB 1.456 33.270 31.823 -0.013 0.000 0.988 23 V HN 0.664 nan 8.190 nan 0.000 0.431 24 I N 6.259 126.818 120.570 -0.018 0.000 2.371 24 I HA 0.415 4.585 4.170 0.000 0.000 0.282 24 I C -0.178 175.919 176.117 -0.034 0.000 1.031 24 I CA 0.015 61.303 61.300 -0.021 0.000 1.180 24 I CB 0.791 38.782 38.000 -0.016 0.000 1.336 24 I HN 0.391 nan 8.210 nan 0.000 0.467 25 L N 5.011 126.214 121.223 -0.034 0.000 2.416 25 L HA 0.975 5.315 4.340 0.000 0.000 0.263 25 L C 0.699 177.541 176.870 -0.047 0.000 1.065 25 L CA -0.651 54.163 54.840 -0.044 0.000 0.798 25 L CB 1.412 43.450 42.059 -0.035 0.000 1.267 25 L HN 0.719 nan 8.230 nan 0.000 0.467 26 G N -0.359 108.409 108.800 -0.054 0.000 2.361 26 G HA2 0.173 4.133 3.960 0.000 0.000 0.305 26 G HA3 0.173 4.133 3.960 0.000 0.000 0.305 26 G C -3.247 171.616 174.900 -0.061 0.000 1.367 26 G CA -0.806 44.259 45.100 -0.058 0.000 0.951 26 G HN 0.342 nan 8.290 nan 0.000 0.615 27 P HA 0.375 nan 4.420 nan 0.000 0.286 27 P C 0.393 177.642 177.300 -0.085 0.000 1.293 27 P CA -0.422 62.655 63.100 -0.038 0.000 0.770 27 P CB 0.532 32.228 31.700 -0.005 0.000 1.206 28 M N -1.003 118.509 119.600 -0.147 0.000 2.245 28 M HA 0.126 4.606 4.480 0.000 0.000 0.330 28 M C 0.350 176.486 176.300 -0.273 0.000 1.098 28 M CA 0.646 55.685 55.300 -0.435 0.000 1.172 28 M CB -0.736 31.370 32.600 -0.824 0.000 1.467 28 M HN 0.362 nan 8.290 nan 0.000 0.454 29 F N -1.425 118.539 119.950 0.023 0.000 2.914 29 F HA -0.292 4.235 4.527 0.000 0.000 0.304 29 F C 1.523 177.334 175.800 0.017 0.000 0.712 29 F CA 0.527 58.547 58.000 0.032 0.000 1.211 29 F CB -2.355 36.676 39.000 0.052 0.000 1.515 29 F HN 0.718 nan 8.300 nan 0.000 0.350 30 S N -0.268 115.483 115.700 0.085 0.000 2.575 30 S HA 0.471 4.941 4.470 0.000 0.000 0.215 30 S C 1.614 176.234 174.600 0.033 0.000 0.966 30 S CA 0.544 58.775 58.200 0.052 0.000 0.911 30 S CB 0.717 63.922 63.200 0.009 0.000 0.780 30 S HN 1.711 nan 8.310 nan 0.000 0.514 31 G N 1.938 110.759 108.800 0.034 0.000 2.198 31 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 31 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 31 G C 0.652 175.553 174.900 0.002 0.000 1.042 31 G CA 0.485 45.599 45.100 0.024 0.000 0.791 31 G HN 0.536 nan 8.290 nan 0.000 0.502 32 K N 0.062 120.452 120.400 -0.016 0.000 2.063 32 K HA -0.087 4.233 4.320 0.000 0.000 0.208 32 K C 2.652 179.243 176.600 -0.015 0.000 1.048 32 K CA 1.707 57.980 56.287 -0.024 0.000 0.928 32 K CB -0.234 32.238 32.500 -0.046 0.000 0.713 32 K HN 0.378 nan 8.250 nan 0.000 0.442 33 S N 0.440 116.131 115.700 -0.015 0.000 2.383 33 S HA -0.104 4.366 4.470 0.000 0.000 0.227 33 S C 2.005 176.605 174.600 0.000 0.000 1.026 33 S CA 1.587 59.783 58.200 -0.006 0.000 0.981 33 S CB -0.274 62.920 63.200 -0.008 0.000 0.818 33 S HN 0.352 nan 8.310 nan 0.000 0.472 34 T N 1.605 116.161 114.554 0.003 0.000 2.777 34 T HA -0.095 4.255 4.350 0.000 0.000 0.266 34 T C 1.863 176.568 174.700 0.007 0.000 1.040 34 T CA 1.516 63.620 62.100 0.007 0.000 1.141 34 T CB -0.323 68.552 68.868 0.013 0.000 0.868 34 T HN 0.376 nan 8.240 nan 0.000 0.444 35 E N 1.204 121.407 120.200 0.005 0.000 2.077 35 E HA -0.097 4.254 4.350 0.000 0.000 0.193 35 E C 1.998 178.604 176.600 0.010 0.000 0.989 35 E CA 0.716 57.119 56.400 0.005 0.000 0.800 35 E CB -0.602 29.098 29.700 0.001 0.000 0.746 35 E HN 0.366 nan 8.360 nan 0.000 0.452 36 L N -0.184 121.044 121.223 0.009 0.000 1.989 36 L HA -0.167 4.173 4.340 0.000 0.000 0.211 36 L C 2.083 178.967 176.870 0.023 0.000 1.071 36 L CA 1.982 56.831 54.840 0.015 0.000 0.749 36 L CB -0.558 41.506 42.059 0.009 0.000 0.890 36 L HN 0.192 nan 8.230 nan 0.000 0.431 37 M N -0.657 118.954 119.600 0.018 0.000 2.159 37 M HA -0.161 4.319 4.480 0.000 0.000 0.263 37 M C 2.423 178.738 176.300 0.025 0.000 1.063 37 M CA 1.476 56.789 55.300 0.021 0.000 1.110 37 M CB -1.405 31.202 32.600 0.013 0.000 1.374 37 M HN 0.373 nan 8.290 nan 0.000 0.411 38 R N 0.384 120.894 120.500 0.017 0.000 2.080 38 R HA -0.159 4.181 4.340 0.000 0.000 0.236 38 R C 2.323 178.630 176.300 0.012 0.000 1.137 38 R CA 1.759 57.865 56.100 0.009 0.000 0.943 38 R CB -0.063 30.238 30.300 0.002 0.000 0.846 38 R HN 0.321 nan 8.270 nan 0.000 0.431 39 R N -0.326 120.191 120.500 0.029 0.000 2.081 39 R HA -0.088 4.252 4.340 0.000 0.000 0.235 39 R C 2.335 178.726 176.300 0.151 0.000 1.131 39 R CA 1.554 57.690 56.100 0.060 0.000 0.960 39 R CB -0.326 30.024 30.300 0.084 0.000 0.856 39 R HN 0.130 nan 8.270 nan 0.000 0.436 40 V N 1.134 121.128 119.914 0.135 0.000 2.295 40 V HA -0.237 3.884 4.120 0.000 0.000 0.246 40 V C 2.293 178.481 176.094 0.156 0.000 1.049 40 V CA 1.703 64.102 62.300 0.165 0.000 1.024 40 V CB -0.482 31.388 31.823 0.077 0.000 0.648 40 V HN 0.308 nan 8.190 nan 0.000 0.447 41 R N -0.288 120.260 120.500 0.082 0.000 2.120 41 R HA -0.132 4.208 4.340 0.000 0.000 0.234 41 R C 2.498 178.817 176.300 0.033 0.000 1.123 41 R CA 1.234 57.368 56.100 0.057 0.000 0.975 41 R CB -0.367 29.951 30.300 0.030 0.000 0.866 41 R HN 0.483 nan 8.270 nan 0.000 0.446 42 R N -0.196 120.288 120.500 -0.026 0.000 2.091 42 R HA -0.144 4.196 4.340 0.000 0.000 0.238 42 R C 1.972 178.160 176.300 -0.186 0.000 1.136 42 R CA 1.739 57.747 56.100 -0.152 0.000 0.959 42 R CB -0.285 29.833 30.300 -0.304 0.000 0.856 42 R HN 0.191 nan 8.270 nan 0.000 0.437 43 F N 0.297 120.220 119.950 -0.045 0.000 2.128 43 F HA -0.131 4.396 4.527 0.000 0.000 0.295 43 F C 2.839 178.714 175.800 0.124 0.000 1.100 43 F CA 1.135 59.096 58.000 -0.064 0.000 1.260 43 F CB -0.344 38.470 39.000 -0.310 0.000 1.009 43 F HN 0.061 nan 8.300 nan 0.000 0.476 44 Q N 0.476 120.431 119.800 0.258 0.000 2.061 44 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 44 Q C 2.313 178.399 176.000 0.145 0.000 0.984 44 Q CA 1.614 57.530 55.803 0.189 0.000 0.846 44 Q CB -0.285 28.525 28.738 0.121 0.000 0.902 44 Q HN 0.343 nan 8.270 nan 0.000 0.421 45 I N 0.488 121.118 120.570 0.100 0.000 2.567 45 I HA -0.166 4.004 4.170 0.000 0.000 0.257 45 I C 1.469 177.632 176.117 0.076 0.000 1.184 45 I CA 1.265 62.604 61.300 0.065 0.000 1.451 45 I CB -0.708 37.310 38.000 0.030 0.000 1.089 45 I HN 0.262 nan 8.210 nan 0.000 0.441 46 A N -0.431 122.468 122.820 0.131 0.000 2.337 46 A HA 0.091 4.411 4.320 0.000 0.000 0.227 46 A C 1.031 178.699 177.584 0.141 0.000 1.259 46 A CA -0.003 52.124 52.037 0.149 0.000 0.870 46 A CB -0.033 19.092 19.000 0.209 0.000 0.927 46 A HN 0.537 nan 8.150 nan 0.000 0.497 47 Q N -2.990 116.889 119.800 0.132 0.000 2.393 47 Q HA -0.198 4.142 4.340 0.000 0.000 0.211 47 Q C -0.907 175.120 176.000 0.044 0.000 0.653 47 Q CA 0.826 56.663 55.803 0.056 0.000 1.331 47 Q CB -2.488 26.242 28.738 -0.013 0.000 1.349 47 Q HN 0.749 nan 8.270 nan 0.000 0.824 48 Y N 1.612 121.960 120.300 0.080 0.000 2.497 48 Y HA 0.072 4.622 4.550 0.000 0.000 0.334 48 Y C 1.313 177.239 175.900 0.042 0.000 1.199 48 Y CA 0.565 58.707 58.100 0.071 0.000 1.425 48 Y CB 0.536 39.068 38.460 0.120 0.000 1.291 48 Y HN -0.157 nan 8.280 nan 0.000 0.562 49 K N 3.079 123.578 120.400 0.165 0.000 2.349 49 K HA 0.321 4.641 4.320 0.000 0.000 0.288 49 K C -1.033 175.622 176.600 0.092 0.000 1.058 49 K CA -0.269 56.076 56.287 0.097 0.000 0.953 49 K CB 0.254 32.786 32.500 0.053 0.000 0.997 49 K HN 0.523 nan 8.250 nan 0.000 0.477 50 C N 3.325 122.667 119.300 0.070 0.000 2.614 50 C HA 0.619 5.080 4.460 0.000 0.000 0.320 50 C C -0.801 174.205 174.990 0.026 0.000 1.200 50 C CA -1.034 58.008 59.018 0.040 0.000 1.700 50 C CB 0.784 28.556 27.740 0.055 0.000 2.275 50 C HN 0.741 nan 8.230 nan 0.000 0.492 51 L N 2.530 123.759 121.223 0.012 0.000 2.410 51 L HA 0.854 5.194 4.340 0.000 0.000 0.270 51 L C -1.057 175.816 176.870 0.005 0.000 0.983 51 L CA -0.098 54.749 54.840 0.012 0.000 0.822 51 L CB 1.720 43.789 42.059 0.017 0.000 1.285 51 L HN 0.527 nan 8.230 nan 0.000 0.409 52 V N 6.107 126.024 119.914 0.005 0.000 2.459 52 V HA 0.540 4.660 4.120 0.000 0.000 0.295 52 V C -0.103 175.988 176.094 -0.005 0.000 1.029 52 V CA -0.371 61.930 62.300 0.001 0.000 0.874 52 V CB 1.651 33.479 31.823 0.009 0.000 0.985 52 V HN 0.632 nan 8.190 nan 0.000 0.438 53 I N 5.375 125.932 120.570 -0.022 0.000 2.406 53 I HA 0.548 4.719 4.170 0.000 0.000 0.290 53 I C -0.275 175.875 176.117 0.054 0.000 0.999 53 I CA -0.674 60.606 61.300 -0.034 0.000 1.124 53 I CB 1.763 39.653 38.000 -0.183 0.000 1.289 53 I HN 0.675 nan 8.210 nan 0.000 0.441 54 K N 4.934 125.412 120.400 0.131 0.000 2.295 54 K HA 0.452 4.772 4.320 0.000 0.000 0.239 54 K C -0.962 175.863 176.600 0.377 0.000 0.991 54 K CA -0.841 55.583 56.287 0.230 0.000 0.845 54 K CB 1.021 33.590 32.500 0.114 0.000 1.197 54 K HN 0.338 nan 8.250 nan 0.000 0.441 55 Y N 1.637 122.040 120.300 0.172 0.000 2.480 55 Y HA 0.289 4.839 4.550 0.000 0.000 0.341 55 Y C 1.225 177.065 175.900 -0.099 0.000 1.031 55 Y CA -0.402 57.651 58.100 -0.078 0.000 1.295 55 Y CB 0.585 38.846 38.460 -0.330 0.000 1.162 55 Y HN 0.862 nan 8.280 nan 0.000 0.523 56 A N 5.966 128.538 122.820 -0.413 0.000 1.978 56 A HA -0.165 4.155 4.320 0.000 0.000 0.220 56 A C 2.040 179.309 177.584 -0.524 0.000 1.170 56 A CA 1.663 53.480 52.037 -0.368 0.000 0.636 56 A CB -0.297 18.555 19.000 -0.247 0.000 0.810 56 A HN 0.838 nan 8.150 nan 0.000 0.448 57 K N -0.436 119.354 120.400 -1.016 0.000 2.366 57 K HA -0.037 4.283 4.320 0.000 0.000 0.198 57 K C -0.109 176.202 176.600 -0.483 0.000 1.044 57 K CA 0.428 56.267 56.287 -0.747 0.000 0.973 57 K CB 0.080 32.077 32.500 -0.839 0.000 0.767 57 K HN 0.308 nan 8.250 nan 0.000 0.475 58 D N 1.654 121.795 120.400 -0.433 0.000 2.441 58 D HA 0.002 4.643 4.640 0.000 0.000 0.221 58 D C 0.382 176.620 176.300 -0.104 0.000 1.156 58 D CA 0.136 54.041 54.000 -0.157 0.000 0.896 58 D CB 0.997 41.787 40.800 -0.018 0.000 1.028 58 D HN 0.124 nan 8.370 nan 0.000 0.509 59 T N 0.315 114.821 114.554 -0.081 0.000 3.122 59 T HA 0.187 4.537 4.350 0.000 0.000 0.250 59 T C 1.033 175.738 174.700 0.009 0.000 1.067 59 T CA -0.436 61.637 62.100 -0.045 0.000 0.966 59 T CB 0.186 69.025 68.868 -0.049 0.000 1.002 59 T HN 0.156 nan 8.240 nan 0.000 0.542 60 R N 0.982 121.497 120.500 0.024 0.000 2.638 60 R HA 0.203 4.543 4.340 0.000 0.000 0.268 60 R C -0.078 176.277 176.300 0.092 0.000 1.006 60 R CA -0.286 55.858 56.100 0.073 0.000 1.088 60 R CB 0.209 30.555 30.300 0.077 0.000 0.950 60 R HN 0.386 nan 8.270 nan 0.000 0.419 76 L N 2.027 123.254 121.223 0.006 0.000 2.326 76 L HA 0.504 4.844 4.340 0.000 0.000 0.278 76 L C -1.985 174.896 176.870 0.019 0.000 1.092 76 L CA -1.969 52.875 54.840 0.007 0.000 0.810 76 L CB 1.264 43.323 42.059 0.001 0.000 1.153 76 L HN 0.329 nan 8.230 nan 0.000 0.439 77 P HA 0.397 nan 4.420 nan 0.000 0.278 77 P C -1.213 176.116 177.300 0.048 0.000 1.238 77 P CA -0.318 62.799 63.100 0.028 0.000 0.794 77 P CB 1.762 33.453 31.700 -0.016 0.000 0.955 78 A N 1.644 124.541 122.820 0.128 0.000 2.594 78 A HA 0.474 4.795 4.320 0.000 0.000 0.295 78 A C 0.472 178.226 177.584 0.283 0.000 1.071 78 A CA -0.478 51.666 52.037 0.178 0.000 0.685 78 A CB 0.517 19.609 19.000 0.153 0.000 1.285 78 A HN 0.504 nan 8.150 nan 0.000 0.405 79 C N 0.301 119.711 119.300 0.183 0.000 2.611 79 C HA 0.485 4.945 4.460 0.000 0.000 0.282 79 C C 0.480 175.659 174.990 0.315 0.000 1.321 79 C CA 0.301 59.424 59.018 0.175 0.000 1.747 79 C CB -1.029 26.739 27.740 0.047 0.000 2.124 79 C HN 0.607 nan 8.230 nan 0.000 0.531 80 L N 0.326 121.720 121.223 0.286 0.000 2.408 80 L HA 0.346 4.686 4.340 0.000 0.000 0.268 80 L C 0.448 177.342 176.870 0.041 0.000 0.986 80 L CA -0.506 54.472 54.840 0.230 0.000 0.820 80 L CB 1.912 44.038 42.059 0.111 0.000 1.303 80 L HN 0.149 nan 8.230 nan 0.000 0.411 81 L N 1.912 123.001 121.223 -0.222 0.000 2.083 81 L HA -0.115 4.226 4.340 0.000 0.000 0.209 81 L C 2.463 179.023 176.870 -0.517 0.000 1.083 81 L CA 1.277 55.645 54.840 -0.787 0.000 0.752 81 L CB -0.436 40.678 42.059 -1.574 0.000 0.899 81 L HN 0.684 nan 8.230 nan 0.000 0.433 82 R N 0.379 120.776 120.500 -0.171 0.000 2.133 82 R HA -0.218 4.122 4.340 0.000 0.000 0.247 82 R C 1.723 178.036 176.300 0.022 0.000 1.151 82 R CA 1.899 58.020 56.100 0.035 0.000 0.971 82 R CB -0.241 30.099 30.300 0.065 0.000 0.866 82 R HN 0.387 nan 8.270 nan 0.000 0.447 83 D N -0.481 119.914 120.400 -0.009 0.000 2.221 83 D HA -0.122 4.518 4.640 0.000 0.000 0.204 83 D C 1.349 177.651 176.300 0.002 0.000 0.982 83 D CA 1.376 55.380 54.000 0.007 0.000 0.857 83 D CB 0.147 40.957 40.800 0.016 0.000 0.934 83 D HN 0.323 nan 8.370 nan 0.000 0.475 84 V N -3.163 116.738 119.914 -0.022 0.000 3.085 84 V HA 0.587 4.707 4.120 0.000 0.000 0.345 84 V C 1.628 177.759 176.094 0.063 0.000 1.397 84 V CA 0.105 62.405 62.300 0.000 0.000 1.165 84 V CB 0.165 31.970 31.823 -0.031 0.000 1.153 84 V HN -0.016 nan 8.190 nan 0.000 0.495 85 A N 0.551 123.439 122.820 0.113 0.000 1.978 85 A HA -0.189 4.131 4.320 0.000 0.000 0.220 85 A C 2.081 179.729 177.584 0.106 0.000 1.170 85 A CA 2.295 54.454 52.037 0.203 0.000 0.636 85 A CB -0.336 18.785 19.000 0.200 0.000 0.810 85 A HN 0.603 nan 8.150 nan 0.000 0.448 86 Q N -0.092 119.747 119.800 0.066 0.000 2.050 86 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 86 Q C 1.926 177.947 176.000 0.035 0.000 0.980 86 Q CA 2.088 57.915 55.803 0.040 0.000 0.840 86 Q CB -0.330 28.425 28.738 0.029 0.000 0.898 86 Q HN 0.766 nan 8.270 nan 0.000 0.424 87 E N 0.348 120.571 120.200 0.039 0.000 2.077 87 E HA -0.131 4.219 4.350 0.000 0.000 0.193 87 E C 1.893 178.517 176.600 0.040 0.000 0.989 87 E CA 1.206 57.626 56.400 0.032 0.000 0.800 87 E CB -0.359 29.357 29.700 0.026 0.000 0.746 87 E HN 0.403 nan 8.360 nan 0.000 0.452 88 A N 0.755 123.618 122.820 0.071 0.000 1.940 88 A HA -0.169 4.151 4.320 0.000 0.000 0.219 88 A C 1.985 179.581 177.584 0.019 0.000 1.176 88 A CA 1.029 53.115 52.037 0.081 0.000 0.631 88 A CB -0.489 18.645 19.000 0.224 0.000 0.814 88 A HN 0.160 nan 8.150 nan 0.000 0.446 89 L N -0.326 120.904 121.223 0.012 0.000 2.127 89 L HA -0.094 4.246 4.340 0.000 0.000 0.211 89 L C 2.328 179.190 176.870 -0.012 0.000 1.089 89 L CA 1.830 56.660 54.840 -0.016 0.000 0.757 89 L CB -1.388 40.665 42.059 -0.009 0.000 0.899 89 L HN 0.417 nan 8.230 nan 0.000 0.434 90 G N -1.930 106.870 108.800 0.000 0.000 3.314 90 G HA2 0.270 4.230 3.960 0.000 0.000 0.238 90 G HA3 0.270 4.230 3.960 0.000 0.000 0.238 90 G C 0.077 174.979 174.900 0.004 0.000 1.184 90 G CA 0.045 45.145 45.100 0.001 0.000 0.806 90 G HN 0.095 nan 8.290 nan 0.000 0.536 91 V N -0.607 119.308 119.914 0.001 0.000 2.914 91 V HA 0.638 4.758 4.120 0.000 0.000 0.314 91 V C 0.783 176.876 176.094 -0.001 0.000 1.084 91 V CA -0.008 62.297 62.300 0.007 0.000 0.963 91 V CB 1.955 33.784 31.823 0.009 0.000 1.025 91 V HN 0.153 nan 8.190 nan 0.000 0.432 92 A N 3.400 126.233 122.820 0.023 0.000 1.997 92 A HA 0.415 4.735 4.320 0.000 0.000 0.212 92 A C 0.381 177.911 177.584 -0.091 0.000 1.178 92 A CA 0.492 52.543 52.037 0.023 0.000 0.698 92 A CB 0.295 19.407 19.000 0.188 0.000 0.842 92 A HN 0.615 nan 8.150 nan 0.000 0.458 93 V N 0.848 120.694 119.914 -0.113 0.000 2.531 93 V HA 0.458 4.578 4.120 0.000 0.000 0.301 93 V C -1.105 174.917 176.094 -0.121 0.000 1.034 93 V CA -0.320 61.840 62.300 -0.234 0.000 0.865 93 V CB 1.577 33.163 31.823 -0.396 0.000 0.995 93 V HN 0.323 nan 8.190 nan 0.000 0.424 94 I N 3.809 124.311 120.570 -0.113 0.000 2.411 94 I HA 0.578 4.748 4.170 0.000 0.000 0.284 94 I C 0.722 176.818 176.117 -0.035 0.000 1.012 94 I CA -0.305 60.972 61.300 -0.039 0.000 1.119 94 I CB 1.848 39.860 38.000 0.019 0.000 1.261 94 I HN 0.717 nan 8.210 nan 0.000 0.448 95 G N 7.246 116.033 108.800 -0.022 0.000 2.338 95 G HA2 0.719 4.679 3.960 0.000 0.000 0.298 95 G HA3 0.719 4.679 3.960 0.000 0.000 0.298 95 G C -0.588 174.301 174.900 -0.019 0.000 1.140 95 G CA -0.344 44.748 45.100 -0.013 0.000 0.860 95 G HN 0.518 nan 8.290 nan 0.000 0.470 96 I N 1.798 122.356 120.570 -0.020 0.000 2.418 96 I HA 0.212 4.382 4.170 0.000 0.000 0.287 96 I C -1.023 175.111 176.117 0.029 0.000 1.008 96 I CA -0.753 60.524 61.300 -0.038 0.000 1.104 96 I CB 2.221 40.154 38.000 -0.111 0.000 1.264 96 I HN 0.340 nan 8.210 nan 0.000 0.438 97 D N 5.758 126.211 120.400 0.089 0.000 2.168 97 D HA 0.251 4.892 4.640 0.000 0.000 0.246 97 D C -0.248 176.170 176.300 0.198 0.000 1.050 97 D CA 0.219 54.283 54.000 0.107 0.000 0.857 97 D CB 0.878 41.730 40.800 0.086 0.000 1.169 97 D HN 0.546 nan 8.370 nan 0.000 0.453 98 E N 1.813 122.064 120.200 0.085 0.000 2.287 98 E HA -0.196 4.154 4.350 0.000 0.000 0.229 98 E C 1.019 177.622 176.600 0.004 0.000 1.194 98 E CA 0.363 56.769 56.400 0.011 0.000 0.704 98 E CB -1.348 28.426 29.700 0.123 0.000 1.216 98 E HN 0.707 nan 8.360 nan 0.000 0.381 99 G N 1.655 110.475 108.800 0.034 0.000 2.485 99 G HA2 -0.375 3.585 3.960 0.000 0.000 0.221 99 G HA3 -0.375 3.585 3.960 0.000 0.000 0.221 99 G C 1.456 176.340 174.900 -0.027 0.000 1.115 99 G CA 1.116 46.291 45.100 0.125 0.000 0.751 99 G HN 0.507 nan 8.290 nan 0.000 0.567 100 Q N -0.203 119.382 119.800 -0.359 0.000 2.364 100 Q HA -0.045 4.295 4.340 0.000 0.000 0.209 100 Q C 1.821 177.454 176.000 -0.610 0.000 0.977 100 Q CA 0.966 56.434 55.803 -0.559 0.000 0.885 100 Q CB -0.627 27.465 28.738 -1.078 0.000 0.941 100 Q HN 0.566 nan 8.270 nan 0.000 0.464 101 F N -0.267 119.318 119.950 -0.609 0.000 2.754 101 F HA 0.220 4.747 4.527 0.000 0.000 0.297 101 F C 0.233 175.595 175.800 -0.729 0.000 1.122 101 F CA -0.507 56.969 58.000 -0.873 0.000 1.400 101 F CB 0.390 38.268 39.000 -1.870 0.000 1.117 101 F HN -0.132 nan 8.300 nan 0.000 0.587 102 F N 1.678 121.557 119.950 -0.117 0.000 2.421 102 F HA 0.255 4.782 4.527 0.000 0.000 0.358 102 F C -1.564 174.226 175.800 -0.016 0.000 1.115 102 F CA -2.765 55.210 58.000 -0.042 0.000 1.160 102 F CB 0.281 39.240 39.000 -0.069 0.000 1.123 102 F HN -0.212 nan 8.300 nan 0.000 0.508 103 P HA -0.161 nan 4.420 nan 0.000 0.219 103 P C 0.550 177.919 177.300 0.115 0.000 1.146 103 P CA 1.288 64.457 63.100 0.116 0.000 0.808 103 P CB 0.102 31.864 31.700 0.104 0.000 0.779 104 D N -1.454 119.027 120.400 0.135 0.000 2.491 104 D HA 0.020 4.661 4.640 0.000 0.000 0.228 104 D C 1.425 177.800 176.300 0.125 0.000 1.183 104 D CA -0.529 53.541 54.000 0.116 0.000 0.827 104 D CB -0.788 40.078 40.800 0.109 0.000 0.989 104 D HN 0.046 nan 8.370 nan 0.000 0.494 105 I N 0.458 121.102 120.570 0.123 0.000 2.163 105 I HA -0.282 3.888 4.170 0.000 0.000 0.243 105 I C 1.930 178.111 176.117 0.107 0.000 1.085 105 I CA 1.278 62.641 61.300 0.105 0.000 1.347 105 I CB -0.033 38.029 38.000 0.103 0.000 1.044 105 I HN -0.050 nan 8.210 nan 0.000 0.408 106 V N 2.061 122.024 119.914 0.082 0.000 2.261 106 V HA -0.233 3.888 4.120 0.000 0.000 0.246 106 V C 2.602 178.734 176.094 0.064 0.000 1.047 106 V CA 2.174 64.510 62.300 0.060 0.000 1.015 106 V CB -1.197 30.651 31.823 0.043 0.000 0.642 106 V HN 0.555 nan 8.190 nan 0.000 0.446 107 E N -0.043 120.204 120.200 0.078 0.000 2.152 107 E HA -0.229 4.121 4.350 0.000 0.000 0.192 107 E C 2.163 178.809 176.600 0.076 0.000 0.983 107 E CA 1.330 57.769 56.400 0.064 0.000 0.818 107 E CB -0.724 29.013 29.700 0.061 0.000 0.758 107 E HN 0.566 nan 8.360 nan 0.000 0.467 108 F N 1.936 121.872 119.950 -0.023 0.000 2.102 108 F HA -0.175 4.352 4.527 0.000 0.000 0.298 108 F C 2.316 178.084 175.800 -0.054 0.000 1.105 108 F CA 1.426 59.400 58.000 -0.043 0.000 1.239 108 F CB -0.313 38.647 39.000 -0.067 0.000 0.991 108 F HN 0.015 nan 8.300 nan 0.000 0.474 109 C N 0.281 119.637 119.300 0.094 0.000 2.432 109 C HA -0.170 4.290 4.460 0.000 0.000 0.277 109 C C 2.691 177.620 174.990 -0.101 0.000 1.249 109 C CA 1.473 60.483 59.018 -0.014 0.000 1.725 109 C CB -1.115 26.653 27.740 0.047 0.000 2.028 109 C HN 0.606 nan 8.230 nan 0.000 0.477 110 E N 1.450 121.613 120.200 -0.061 0.000 2.077 110 E HA -0.141 4.209 4.350 0.000 0.000 0.193 110 E C 2.087 178.624 176.600 -0.104 0.000 0.989 110 E CA 1.876 58.237 56.400 -0.066 0.000 0.800 110 E CB -0.377 29.303 29.700 -0.033 0.000 0.746 110 E HN 0.510 nan 8.360 nan 0.000 0.452 111 A N 0.365 123.103 122.820 -0.137 0.000 1.902 111 A HA -0.176 4.144 4.320 0.000 0.000 0.217 111 A C 2.200 179.650 177.584 -0.224 0.000 1.181 111 A CA 1.948 53.886 52.037 -0.165 0.000 0.623 111 A CB -0.461 18.435 19.000 -0.172 0.000 0.818 111 A HN 0.303 nan 8.150 nan 0.000 0.443 112 M N -0.652 118.742 119.600 -0.342 0.000 2.200 112 M HA -0.015 4.465 4.480 0.000 0.000 0.265 112 M C 2.524 178.702 176.300 -0.203 0.000 1.066 112 M CA 1.457 56.553 55.300 -0.339 0.000 1.127 112 M CB -1.464 30.826 32.600 -0.517 0.000 1.379 112 M HN 0.478 nan 8.290 nan 0.000 0.420 113 A N 0.968 123.688 122.820 -0.166 0.000 1.902 113 A HA -0.161 4.159 4.320 0.000 0.000 0.217 113 A C 1.930 179.460 177.584 -0.091 0.000 1.181 113 A CA 1.663 53.632 52.037 -0.114 0.000 0.623 113 A CB -0.740 18.207 19.000 -0.089 0.000 0.818 113 A HN 0.474 nan 8.150 nan 0.000 0.443 114 N N 0.416 119.062 118.700 -0.090 0.000 2.381 114 N HA -0.031 4.709 4.740 0.000 0.000 0.182 114 N C 1.437 176.905 175.510 -0.070 0.000 1.025 114 N CA 1.195 54.203 53.050 -0.069 0.000 0.888 114 N CB -0.414 38.036 38.487 -0.061 0.000 0.965 114 N HN 0.474 nan 8.380 nan 0.000 0.438 115 A N -0.233 122.532 122.820 -0.091 0.000 2.259 115 A HA 0.426 4.746 4.320 0.000 0.000 0.208 115 A C 1.462 179.003 177.584 -0.071 0.000 1.201 115 A CA 0.714 52.702 52.037 -0.083 0.000 0.824 115 A CB -0.329 18.608 19.000 -0.105 0.000 0.838 115 A HN 0.301 nan 8.150 nan 0.000 0.485 116 G N -1.038 107.720 108.800 -0.070 0.000 2.159 116 G HA2 -0.211 3.749 3.960 0.000 0.000 0.227 116 G HA3 -0.211 3.749 3.960 0.000 0.000 0.227 116 G C 0.077 174.937 174.900 -0.067 0.000 0.986 116 G CA 0.308 45.375 45.100 -0.054 0.000 0.651 116 G HN 0.501 nan 8.290 nan 0.000 0.523 117 K N 1.240 121.581 120.400 -0.098 0.000 2.174 117 K HA 0.606 4.926 4.320 0.000 0.000 0.275 117 K C 0.390 176.898 176.600 -0.153 0.000 1.015 117 K CA -0.030 56.183 56.287 -0.123 0.000 0.933 117 K CB 1.056 33.475 32.500 -0.135 0.000 1.025 117 K HN 0.053 nan 8.250 nan 0.000 0.463 118 T N 2.252 116.671 114.554 -0.225 0.000 2.737 118 T HA 0.239 4.589 4.350 0.000 0.000 0.296 118 T C -0.485 174.080 174.700 -0.226 0.000 0.922 118 T CA -0.526 61.408 62.100 -0.276 0.000 1.079 118 T CB 0.191 68.736 68.868 -0.538 0.000 0.892 118 T HN 0.129 nan 8.240 nan 0.000 0.514 119 V N 6.148 125.975 119.914 -0.145 0.000 2.417 119 V HA 0.511 4.632 4.120 0.000 0.000 0.291 119 V C -0.038 176.017 176.094 -0.064 0.000 1.024 119 V CA -0.795 61.451 62.300 -0.091 0.000 0.861 119 V CB 1.306 33.091 31.823 -0.063 0.000 0.985 119 V HN 0.768 nan 8.190 nan 0.000 0.436 120 I N 5.117 125.659 120.570 -0.048 0.000 2.418 120 I HA 0.540 4.710 4.170 0.000 0.000 0.287 120 I C -0.817 175.293 176.117 -0.012 0.000 1.008 120 I CA -0.779 60.507 61.300 -0.023 0.000 1.104 120 I CB 2.101 40.096 38.000 -0.009 0.000 1.264 120 I HN 0.264 nan 8.210 nan 0.000 0.438 121 V N 5.256 125.165 119.914 -0.009 0.000 2.444 121 V HA 0.634 4.754 4.120 0.000 0.000 0.294 121 V C 0.221 176.308 176.094 -0.013 0.000 1.022 121 V CA -0.596 61.700 62.300 -0.008 0.000 0.850 121 V CB 1.647 33.466 31.823 -0.006 0.000 0.992 121 V HN 0.819 nan 8.190 nan 0.000 0.426 122 A N 4.081 126.894 122.820 -0.011 0.000 2.274 122 A HA 0.958 5.279 4.320 0.000 0.000 0.309 122 A C 0.089 177.642 177.584 -0.051 0.000 1.226 122 A CA 0.045 52.066 52.037 -0.026 0.000 0.853 122 A CB 0.932 19.921 19.000 -0.018 0.000 1.146 122 A HN 1.624 nan 8.150 nan 0.000 0.518 123 A N 2.209 124.978 122.820 -0.085 0.000 2.577 123 A HA 0.566 4.886 4.320 0.000 0.000 0.297 123 A C -1.203 176.280 177.584 -0.168 0.000 1.060 123 A CA -0.618 51.328 52.037 -0.153 0.000 0.697 123 A CB 0.580 19.493 19.000 -0.145 0.000 1.281 123 A HN 0.827 nan 8.150 nan 0.000 0.402 124 L N 2.709 123.775 121.223 -0.261 0.000 2.499 124 L HA 0.121 4.461 4.340 0.000 0.000 0.273 124 L C 1.542 178.348 176.870 -0.108 0.000 1.195 124 L CA 0.786 55.511 54.840 -0.192 0.000 0.882 124 L CB 0.162 42.066 42.059 -0.259 0.000 1.133 124 L HN 0.867 nan 8.230 nan 0.000 0.483 125 D N 1.295 121.677 120.400 -0.030 0.000 2.249 125 D HA 0.020 4.660 4.640 0.000 0.000 0.205 125 D C 0.667 177.008 176.300 0.068 0.000 0.962 125 D CA 0.599 54.605 54.000 0.009 0.000 0.860 125 D CB 0.402 41.203 40.800 0.001 0.000 0.955 125 D HN 0.488 nan 8.370 nan 0.000 0.505 126 G N 0.231 109.094 108.800 0.104 0.000 2.571 126 G HA2 0.465 4.425 3.960 0.000 0.000 0.304 126 G HA3 0.465 4.425 3.960 0.000 0.000 0.304 126 G C -0.065 174.934 174.900 0.166 0.000 1.314 126 G CA -0.274 44.887 45.100 0.102 0.000 0.975 126 G HN 0.164 nan 8.290 nan 0.000 0.485 127 T N -1.310 113.230 114.554 -0.023 0.000 2.729 127 T HA 0.266 4.617 4.350 0.000 0.000 0.298 127 T C 1.542 176.286 174.700 0.073 0.000 1.013 127 T CA 0.278 62.309 62.100 -0.115 0.000 0.957 127 T CB 0.343 68.972 68.868 -0.399 0.000 1.130 127 T HN 0.928 nan 8.240 nan 0.000 0.526 128 F N -0.413 119.573 119.950 0.060 0.000 2.408 128 F HA 0.086 4.613 4.527 0.000 0.000 0.300 128 F C 2.089 177.999 175.800 0.182 0.000 1.090 128 F CA 0.370 58.483 58.000 0.188 0.000 1.427 128 F CB -0.821 38.323 39.000 0.240 0.000 1.070 128 F HN 0.446 nan 8.300 nan 0.000 0.549 129 Q N 0.563 119.997 119.800 -0.609 0.000 2.280 129 Q HA 0.210 4.550 4.340 0.000 0.000 0.201 129 Q C 0.007 175.859 176.000 -0.247 0.000 0.890 129 Q CA -0.238 55.289 55.803 -0.458 0.000 0.947 129 Q CB 0.113 28.448 28.738 -0.672 0.000 1.081 129 Q HN 0.404 nan 8.270 nan 0.000 0.502 130 R N 0.561 120.928 120.500 -0.222 0.000 3.525 130 R HA -0.178 4.162 4.340 0.000 0.000 0.276 130 R C -0.770 175.430 176.300 -0.166 0.000 1.116 130 R CA 0.789 56.748 56.100 -0.234 0.000 0.745 130 R CB -1.680 28.329 30.300 -0.485 0.000 1.185 130 R HN 0.169 nan 8.270 nan 0.000 0.454 131 K N 0.350 120.652 120.400 -0.163 0.000 2.166 131 K HA 0.428 4.748 4.320 0.000 0.000 0.245 131 K C -2.424 174.120 176.600 -0.094 0.000 0.967 131 K CA -2.222 53.987 56.287 -0.131 0.000 0.863 131 K CB 1.159 33.559 32.500 -0.166 0.000 1.107 131 K HN -0.246 nan 8.250 nan 0.000 0.436 132 P HA -0.082 nan 4.420 nan 0.000 0.264 132 P C -1.063 176.236 177.300 -0.002 0.000 1.183 132 P CA 0.368 63.462 63.100 -0.011 0.000 0.763 132 P CB 0.222 31.917 31.700 -0.009 0.000 0.807 133 F N 3.467 123.360 119.950 -0.095 0.000 2.350 133 F HA 0.399 4.926 4.527 0.000 0.000 0.365 133 F C 1.402 177.117 175.800 -0.142 0.000 1.122 133 F CA 0.367 58.285 58.000 -0.137 0.000 1.139 133 F CB 0.025 38.903 39.000 -0.204 0.000 1.220 133 F HN 0.645 nan 8.300 nan 0.000 0.499 134 G N 3.707 112.636 108.800 0.214 0.000 2.596 134 G HA2 -0.338 3.622 3.960 0.000 0.000 0.295 134 G HA3 -0.338 3.622 3.960 0.000 0.000 0.295 134 G C 0.564 175.502 174.900 0.063 0.000 1.240 134 G CA 0.164 45.337 45.100 0.123 0.000 0.985 134 G HN 1.231 nan 8.290 nan 0.000 0.555 135 A N -1.083 121.765 122.820 0.046 0.000 2.500 135 A HA 0.612 4.932 4.320 0.000 0.000 0.267 135 A C 1.968 179.565 177.584 0.022 0.000 1.290 135 A CA 1.071 53.128 52.037 0.032 0.000 0.928 135 A CB -0.026 18.995 19.000 0.036 0.000 1.066 135 A HN 1.258 nan 8.150 nan 0.000 0.516 136 I N -0.070 120.507 120.570 0.011 0.000 2.264 136 I HA -0.239 3.931 4.170 0.000 0.000 0.248 136 I C 1.974 178.090 176.117 -0.002 0.000 1.111 136 I CA 1.569 62.864 61.300 -0.009 0.000 1.382 136 I CB -0.067 37.904 38.000 -0.049 0.000 1.060 136 I HN 0.433 nan 8.210 nan 0.000 0.418 137 L N 0.282 121.508 121.223 0.005 0.000 2.362 137 L HA -0.148 4.192 4.340 0.000 0.000 0.219 137 L C 1.827 178.699 176.870 0.004 0.000 1.134 137 L CA 0.618 55.460 54.840 0.003 0.000 0.807 137 L CB -0.923 41.139 42.059 0.005 0.000 0.927 137 L HN 0.322 nan 8.230 nan 0.000 0.447 138 N N 0.269 118.974 118.700 0.008 0.000 2.453 138 N HA -0.085 4.655 4.740 0.000 0.000 0.183 138 N C 1.864 177.378 175.510 0.007 0.000 1.041 138 N CA 0.866 53.922 53.050 0.009 0.000 0.900 138 N CB 0.045 38.540 38.487 0.014 0.000 0.961 138 N HN 0.412 nan 8.380 nan 0.000 0.443 139 L N 0.387 121.614 121.223 0.006 0.000 2.141 139 L HA -0.091 4.249 4.340 0.000 0.000 0.209 139 L C 2.108 178.977 176.870 -0.001 0.000 1.094 139 L CA 0.513 55.355 54.840 0.004 0.000 0.763 139 L CB -0.275 41.785 42.059 0.003 0.000 0.908 139 L HN -0.053 nan 8.230 nan 0.000 0.437 140 V N 0.613 120.526 119.914 -0.002 0.000 2.252 140 V HA -0.211 3.909 4.120 0.000 0.000 0.249 140 V C -0.112 175.980 176.094 -0.003 0.000 1.056 140 V CA 2.117 64.415 62.300 -0.003 0.000 1.022 140 V CB -1.756 30.066 31.823 -0.003 0.000 0.641 140 V HN 0.380 nan 8.190 nan 0.000 0.445 141 P HA -0.079 nan 4.420 nan 0.000 0.222 141 P C 1.529 178.827 177.300 -0.004 0.000 1.147 141 P CA 1.238 64.337 63.100 -0.003 0.000 0.790 141 P CB -0.067 31.632 31.700 -0.001 0.000 0.780 142 L N -2.536 118.684 121.223 -0.005 0.000 2.567 142 L HA 0.220 4.560 4.340 0.000 0.000 0.225 142 L C 1.101 177.964 176.870 -0.011 0.000 1.119 142 L CA -0.311 54.524 54.840 -0.008 0.000 0.871 142 L CB -0.330 41.724 42.059 -0.007 0.000 1.036 142 L HN -0.137 nan 8.230 nan 0.000 0.459 143 A N 0.328 123.142 122.820 -0.009 0.000 2.312 143 A HA 0.382 4.702 4.320 0.000 0.000 0.328 143 A C 0.980 178.559 177.584 -0.009 0.000 1.158 143 A CA -0.560 51.470 52.037 -0.011 0.000 0.821 143 A CB 0.688 19.683 19.000 -0.009 0.000 1.170 143 A HN 0.223 nan 8.150 nan 0.000 0.490 144 E N 0.845 121.039 120.200 -0.009 0.000 2.299 144 E HA 0.034 4.384 4.350 0.000 0.000 0.193 144 E C 0.342 176.940 176.600 -0.002 0.000 0.998 144 E CA 0.803 57.200 56.400 -0.005 0.000 0.851 144 E CB 0.062 29.759 29.700 -0.005 0.000 0.795 144 E HN 0.344 nan 8.360 nan 0.000 0.492 145 S N 0.467 116.166 115.700 -0.003 0.000 2.594 145 S HA 0.502 4.972 4.470 0.000 0.000 0.296 145 S C -1.230 173.368 174.600 -0.003 0.000 1.124 145 S CA -0.625 57.574 58.200 -0.001 0.000 1.011 145 S CB 1.440 64.643 63.200 0.005 0.000 1.016 145 S HN -0.005 nan 8.310 nan 0.000 0.485 146 V N 5.068 124.979 119.914 -0.004 0.000 2.623 146 V HA 0.739 4.859 4.120 0.000 0.000 0.304 146 V C -0.696 175.393 176.094 -0.008 0.000 1.054 146 V CA -0.619 61.676 62.300 -0.007 0.000 0.882 146 V CB 1.708 33.527 31.823 -0.007 0.000 1.002 146 V HN 0.690 nan 8.190 nan 0.000 0.424 147 V N 4.560 124.468 119.914 -0.011 0.000 2.925 147 V HA 0.643 4.764 4.120 0.000 0.000 0.311 147 V C -0.860 175.223 176.094 -0.018 0.000 1.104 147 V CA -0.742 61.550 62.300 -0.013 0.000 0.954 147 V CB 2.371 34.188 31.823 -0.010 0.000 1.022 147 V HN 0.904 nan 8.190 nan 0.000 0.427 148 K N 5.605 125.992 120.400 -0.022 0.000 2.339 148 K HA 0.619 4.940 4.320 0.000 0.000 0.264 148 K C -0.963 175.617 176.600 -0.035 0.000 0.986 148 K CA -0.589 55.679 56.287 -0.031 0.000 0.866 148 K CB 1.161 33.639 32.500 -0.036 0.000 1.103 148 K HN 0.682 nan 8.250 nan 0.000 0.441 149 L N 2.452 123.654 121.223 -0.034 0.000 2.456 149 L HA 0.341 4.681 4.340 0.000 0.000 0.257 149 L C 0.785 177.630 176.870 -0.040 0.000 1.162 149 L CA -0.574 54.248 54.840 -0.029 0.000 0.808 149 L CB 1.159 43.206 42.059 -0.020 0.000 1.136 149 L HN 0.750 nan 8.230 nan 0.000 0.466 150 T N -1.408 113.129 114.554 -0.029 0.000 2.918 150 T HA 0.792 5.143 4.350 0.000 0.000 0.286 150 T C -0.369 174.331 174.700 0.000 0.000 1.026 150 T CA -0.671 61.409 62.100 -0.034 0.000 1.031 150 T CB 2.067 70.916 68.868 -0.032 0.000 1.046 150 T HN 0.716 nan 8.240 nan 0.000 0.479 151 A N 1.483 124.310 122.820 0.012 0.000 2.312 151 A HA 0.820 5.140 4.320 0.000 0.000 0.310 151 A C -0.408 177.208 177.584 0.052 0.000 1.139 151 A CA -0.917 51.158 52.037 0.063 0.000 0.886 151 A CB 1.108 20.186 19.000 0.129 0.000 1.350 151 A HN 0.873 nan 8.150 nan 0.000 0.479 152 V N 0.237 120.193 119.914 0.070 0.000 2.407 152 V HA 0.241 4.361 4.120 0.000 0.000 0.278 152 V C 0.462 176.582 176.094 0.044 0.000 1.037 152 V CA -0.713 61.627 62.300 0.067 0.000 0.900 152 V CB 0.794 32.671 31.823 0.090 0.000 0.983 152 V HN 0.934 nan 8.190 nan 0.000 0.459 153 C N 6.672 125.983 119.300 0.017 0.000 2.633 153 C HA 0.160 4.620 4.460 0.000 0.000 0.415 153 C C 1.737 176.610 174.990 -0.196 0.000 1.393 153 C CA -0.060 58.926 59.018 -0.053 0.000 1.700 153 C CB -0.861 26.843 27.740 -0.059 0.000 2.541 153 C HN 0.973 nan 8.230 nan 0.000 0.603 154 M N 3.390 122.845 119.600 -0.242 0.000 2.618 154 M HA 0.044 4.524 4.480 0.000 0.000 0.240 154 M C 1.597 177.535 176.300 -0.603 0.000 1.123 154 M CA 1.192 56.255 55.300 -0.396 0.000 1.060 154 M CB -0.055 32.198 32.600 -0.577 0.000 1.535 154 M HN 0.791 nan 8.290 nan 0.000 0.507 155 E N -1.322 118.528 120.200 -0.585 0.000 2.421 155 E HA 0.004 4.354 4.350 0.000 0.000 0.209 155 E C 1.517 177.727 176.600 -0.649 0.000 0.871 155 E CA 0.419 56.522 56.400 -0.496 0.000 1.064 155 E CB 0.703 30.300 29.700 -0.170 0.000 1.075 155 E HN 0.655 nan 8.360 nan 0.000 0.513 156 C N -1.644 117.259 119.300 -0.661 0.000 3.882 156 C HA 0.406 4.866 4.460 0.000 0.000 0.340 156 C C 0.560 175.406 174.990 -0.240 0.000 1.563 156 C CA -0.514 58.264 59.018 -0.399 0.000 1.870 156 C CB -0.834 26.835 27.740 -0.117 0.000 2.795 156 C HN 0.493 nan 8.230 nan 0.000 0.692 157 F N 0.539 120.490 119.950 0.001 0.000 2.884 157 F HA -0.175 4.352 4.527 0.000 0.000 0.294 157 F C 0.988 176.790 175.800 0.004 0.000 0.723 157 F CA 0.906 58.903 58.000 -0.006 0.000 1.294 157 F CB -2.001 36.991 39.000 -0.013 0.000 1.551 157 F HN 0.376 nan 8.300 nan 0.000 0.363 158 R N 0.830 121.386 120.500 0.094 0.000 2.517 158 R HA 0.409 4.749 4.340 0.000 0.000 0.250 158 R C 0.524 176.854 176.300 0.050 0.000 1.213 158 R CA -0.918 55.224 56.100 0.071 0.000 1.146 158 R CB 0.342 30.674 30.300 0.053 0.000 1.279 158 R HN 0.207 nan 8.270 nan 0.000 0.597 159 E N -0.035 120.186 120.200 0.034 0.000 2.413 159 E HA 0.141 4.491 4.350 0.000 0.000 0.263 159 E C -0.946 175.650 176.600 -0.007 0.000 1.015 159 E CA -0.054 56.354 56.400 0.013 0.000 0.916 159 E CB 0.911 30.611 29.700 -0.001 0.000 0.947 159 E HN 0.485 nan 8.360 nan 0.000 0.440 160 A N 2.244 125.051 122.820 -0.022 0.000 2.331 160 A HA 0.629 4.949 4.320 0.000 0.000 0.320 160 A C 0.074 177.559 177.584 -0.166 0.000 1.138 160 A CA -0.142 51.866 52.037 -0.050 0.000 0.790 160 A CB 1.634 20.650 19.000 0.026 0.000 1.206 160 A HN 0.659 nan 8.150 nan 0.000 0.470 161 A N 1.596 124.160 122.820 -0.426 0.000 2.419 161 A HA 0.587 4.907 4.320 0.000 0.000 0.233 161 A C -0.058 177.055 177.584 -0.786 0.000 1.217 161 A CA 0.356 51.956 52.037 -0.729 0.000 0.944 161 A CB 0.159 18.495 19.000 -1.107 0.000 1.025 161 A HN 0.757 nan 8.150 nan 0.000 0.524 162 Y N -1.106 119.205 120.300 0.018 0.000 2.605 162 Y HA 0.621 5.172 4.550 0.000 0.000 0.343 162 Y C 0.051 176.028 175.900 0.127 0.000 1.036 162 Y CA -1.136 56.967 58.100 0.006 0.000 1.065 162 Y CB 1.782 40.158 38.460 -0.140 0.000 1.288 162 Y HN -0.078 nan 8.280 nan 0.000 0.481 163 S N 1.546 117.444 115.700 0.330 0.000 2.474 163 S HA 0.328 4.799 4.470 0.000 0.000 0.321 163 S C -0.854 174.039 174.600 0.488 0.000 1.080 163 S CA -1.043 57.370 58.200 0.354 0.000 1.106 163 S CB 0.841 64.160 63.200 0.199 0.000 0.984 163 S HN 0.470 nan 8.310 nan 0.000 0.464 164 K N 2.907 123.594 120.400 0.478 0.000 2.240 164 K HA 0.302 4.623 4.320 0.000 0.000 0.271 164 K C -0.148 176.642 176.600 0.316 0.000 1.018 164 K CA -0.695 55.803 56.287 0.353 0.000 0.874 164 K CB 0.877 33.485 32.500 0.180 0.000 1.098 164 K HN 0.574 nan 8.250 nan 0.000 0.458 165 R N 5.100 125.746 120.500 0.243 0.000 2.347 165 R HA 0.089 4.430 4.340 0.000 0.000 0.304 165 R C 0.759 176.951 176.300 -0.181 0.000 1.072 165 R CA -0.076 55.968 56.100 -0.094 0.000 0.980 165 R CB 0.481 30.668 30.300 -0.188 0.000 0.986 165 R HN 0.783 nan 8.270 nan 0.000 0.448 166 L N 3.293 124.336 121.223 -0.300 0.000 2.095 166 L HA 0.135 4.475 4.340 0.000 0.000 0.204 166 L C 1.566 178.312 176.870 -0.207 0.000 1.080 166 L CA 0.931 55.615 54.840 -0.260 0.000 0.759 166 L CB -0.485 41.391 42.059 -0.305 0.000 0.914 166 L HN 0.794 nan 8.230 nan 0.000 0.439 167 G N -0.578 108.081 108.800 -0.236 0.000 2.510 167 G HA2 0.254 4.214 3.960 0.000 0.000 0.280 167 G HA3 0.254 4.214 3.960 0.000 0.000 0.280 167 G C 0.725 175.528 174.900 -0.160 0.000 1.386 167 G CA 0.453 45.445 45.100 -0.180 0.000 1.047 167 G HN 0.214 nan 8.290 nan 0.000 0.527 168 T N -1.853 112.625 114.554 -0.127 0.000 3.092 168 T HA 0.193 4.543 4.350 0.000 0.000 0.258 168 T C 0.572 175.213 174.700 -0.097 0.000 1.031 168 T CA -0.047 61.999 62.100 -0.090 0.000 0.925 168 T CB -0.073 68.761 68.868 -0.057 0.000 1.036 168 T HN 0.581 nan 8.240 nan 0.000 0.544 169 E N 1.531 121.640 120.200 -0.153 0.000 2.415 169 E HA 0.129 4.480 4.350 0.000 0.000 0.262 169 E C 0.298 176.795 176.600 -0.172 0.000 1.038 169 E CA -0.192 56.118 56.400 -0.150 0.000 0.921 169 E CB 1.627 31.227 29.700 -0.167 0.000 0.950 169 E HN 0.314 nan 8.360 nan 0.000 0.438 170 K N 0.652 121.009 120.400 -0.072 0.000 2.370 170 K HA -0.024 4.296 4.320 0.000 0.000 0.194 170 K C 0.435 177.088 176.600 0.087 0.000 1.070 170 K CA -0.067 56.246 56.287 0.043 0.000 0.998 170 K CB 0.370 32.903 32.500 0.054 0.000 0.911 170 K HN 0.625 nan 8.250 nan 0.000 0.533 171 E N 1.118 121.322 120.200 0.008 0.000 2.404 171 E HA -0.034 4.316 4.350 0.000 0.000 0.261 171 E C 0.989 177.626 176.600 0.062 0.000 1.074 171 E CA -0.095 56.332 56.400 0.046 0.000 0.917 171 E CB 1.299 31.015 29.700 0.027 0.000 0.965 171 E HN -0.197 nan 8.360 nan 0.000 0.433 172 V N 1.709 121.705 119.914 0.137 0.000 2.244 172 V HA -0.218 3.902 4.120 0.000 0.000 0.244 172 V C 1.432 177.631 176.094 0.175 0.000 1.042 172 V CA 2.045 64.440 62.300 0.158 0.000 1.006 172 V CB -0.649 31.173 31.823 -0.002 0.000 0.641 172 V HN 0.808 nan 8.190 nan 0.000 0.446 173 E N 0.817 121.155 120.200 0.230 0.000 2.029 173 E HA 0.231 4.581 4.350 0.000 0.000 0.276 173 E C -1.312 175.404 176.600 0.194 0.000 1.163 173 E CA -0.119 56.484 56.400 0.340 0.000 0.909 173 E CB 0.372 30.265 29.700 0.322 0.000 1.046 173 E HN 0.277 nan 8.360 nan 0.000 0.406 174 V N 6.970 127.025 119.914 0.235 0.000 2.398 174 V HA 0.193 4.313 4.120 0.000 0.000 0.282 174 V C -0.102 176.147 176.094 0.259 0.000 1.014 174 V CA -0.907 61.490 62.300 0.161 0.000 0.838 174 V CB 0.974 32.823 31.823 0.043 0.000 1.018 174 V HN 0.635 nan 8.190 nan 0.000 0.432 175 I N 4.117 124.778 120.570 0.152 0.000 2.618 175 I HA 0.597 4.768 4.170 0.000 0.000 0.284 175 I C 0.959 177.186 176.117 0.183 0.000 1.146 175 I CA 0.964 62.346 61.300 0.136 0.000 1.425 175 I CB 0.464 38.477 38.000 0.022 0.000 1.383 175 I HN 0.799 nan 8.210 nan 0.000 0.562 176 G N 3.719 112.667 108.800 0.247 0.000 2.355 176 G HA2 0.527 4.487 3.960 0.000 0.000 0.296 176 G HA3 0.527 4.487 3.960 0.000 0.000 0.296 176 G C -0.585 174.506 174.900 0.318 0.000 1.507 176 G CA -0.156 45.105 45.100 0.269 0.000 0.823 176 G HN 0.841 nan 8.290 nan 0.000 0.569 177 G N -0.879 108.107 108.800 0.311 0.000 3.194 177 G HA2 0.662 4.622 3.960 0.000 0.000 0.160 177 G HA3 0.662 4.622 3.960 0.000 0.000 0.160 177 G C 1.507 176.765 174.900 0.597 0.000 1.267 177 G CA 0.705 46.036 45.100 0.384 0.000 0.962 177 G HN 1.667 nan 8.290 nan 0.000 0.612 178 A N 0.353 123.530 122.820 0.596 0.000 2.121 178 A HA 0.007 4.327 4.320 0.000 0.000 0.218 178 A C 1.869 179.610 177.584 0.262 0.000 1.154 178 A CA 2.103 54.371 52.037 0.386 0.000 0.679 178 A CB -0.599 18.424 19.000 0.039 0.000 0.795 178 A HN 0.610 nan 8.150 nan 0.000 0.458 179 D N -0.164 120.363 120.400 0.212 0.000 2.219 179 D HA -0.143 4.497 4.640 0.000 0.000 0.205 179 D C 1.387 177.718 176.300 0.051 0.000 0.970 179 D CA 1.236 55.304 54.000 0.114 0.000 0.851 179 D CB -0.197 40.657 40.800 0.090 0.000 0.943 179 D HN 0.501 nan 8.370 nan 0.000 0.488 180 K N -1.503 118.948 120.400 0.084 0.000 2.412 180 K HA 0.143 4.463 4.320 0.000 0.000 0.202 180 K C -0.406 175.991 176.600 -0.338 0.000 1.102 180 K CA -0.056 56.142 56.287 -0.147 0.000 1.027 180 K CB 1.165 33.552 32.500 -0.188 0.000 0.931 180 K HN 0.098 nan 8.250 nan 0.000 0.557 181 Y N -0.406 119.991 120.300 0.162 0.000 2.534 181 Y HA 0.348 4.899 4.550 0.000 0.000 0.345 181 Y C -0.318 175.833 175.900 0.418 0.000 1.031 181 Y CA -1.273 56.969 58.100 0.237 0.000 1.022 181 Y CB 1.467 40.113 38.460 0.309 0.000 1.292 181 Y HN -0.075 nan 8.280 nan 0.000 0.459 182 H N -0.033 119.278 119.070 0.402 0.000 2.524 182 H HA 0.470 5.026 4.556 0.000 0.000 0.353 182 H C -0.636 174.923 175.328 0.385 0.000 1.136 182 H CA -1.803 54.407 56.048 0.271 0.000 1.193 182 H CB 1.831 31.652 29.762 0.098 0.000 1.558 182 H HN 0.599 nan 8.280 nan 0.000 0.515 183 S N 1.714 117.702 115.700 0.481 0.000 2.528 183 S HA 0.518 4.988 4.470 0.000 0.000 0.277 183 S C 0.362 175.092 174.600 0.216 0.000 1.297 183 S CA -0.627 57.799 58.200 0.377 0.000 1.052 183 S CB 0.345 63.780 63.200 0.392 0.000 0.917 183 S HN 0.521 nan 8.310 nan 0.000 0.492 184 V N -0.563 119.487 119.914 0.227 0.000 3.114 184 V HA 0.753 4.873 4.120 0.000 0.000 0.308 184 V C 0.450 176.664 176.094 0.201 0.000 1.168 184 V CA -1.323 61.093 62.300 0.193 0.000 1.015 184 V CB 0.544 32.516 31.823 0.248 0.000 1.050 184 V HN 1.299 nan 8.190 nan 0.000 0.433 185 C N 2.276 121.671 119.300 0.160 0.000 2.560 185 C HA 0.560 5.021 4.460 0.000 0.000 0.334 185 C C 2.057 177.260 174.990 0.355 0.000 1.404 185 C CA 0.210 59.342 59.018 0.189 0.000 2.410 185 C CB 0.486 28.294 27.740 0.114 0.000 2.268 185 C HN 1.241 nan 8.230 nan 0.000 0.673 186 R N -0.249 120.492 120.500 0.402 0.000 2.083 186 R HA -0.092 4.248 4.340 0.000 0.000 0.237 186 R C 2.018 178.510 176.300 0.319 0.000 1.137 186 R CA 1.900 58.214 56.100 0.357 0.000 0.951 186 R CB -0.420 30.081 30.300 0.337 0.000 0.851 186 R HN 0.875 nan 8.270 nan 0.000 0.434 187 L N -0.200 121.175 121.223 0.252 0.000 2.027 187 L HA -0.213 4.127 4.340 0.000 0.000 0.206 187 L C 2.697 179.684 176.870 0.196 0.000 1.074 187 L CA 1.133 56.107 54.840 0.222 0.000 0.745 187 L CB -0.345 41.799 42.059 0.141 0.000 0.898 187 L HN 0.385 nan 8.230 nan 0.000 0.433 188 C N -1.453 117.937 119.300 0.150 0.000 2.432 188 C HA -0.184 4.276 4.460 0.000 0.000 0.280 188 C C 2.673 177.718 174.990 0.091 0.000 1.353 188 C CA 0.055 59.133 59.018 0.099 0.000 1.766 188 C CB -0.911 26.864 27.740 0.059 0.000 1.924 188 C HN 0.501 nan 8.230 nan 0.000 0.509 189 Y N 0.417 120.706 120.300 -0.019 0.000 2.165 189 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 189 Y C 1.826 177.552 175.900 -0.290 0.000 1.155 189 Y CA 1.769 59.748 58.100 -0.201 0.000 1.164 189 Y CB -0.379 37.828 38.460 -0.422 0.000 0.978 189 Y HN 0.357 nan 8.280 nan 0.000 0.513 190 F N 0.065 120.072 119.950 0.096 0.000 2.765 190 F HA 0.119 4.646 4.527 0.000 0.000 0.302 190 F C 1.352 177.139 175.800 -0.022 0.000 1.111 190 F CA -0.091 57.921 58.000 0.020 0.000 1.359 190 F CB -0.075 38.972 39.000 0.078 0.000 1.097 190 F HN -0.241 nan 8.300 nan 0.000 0.577 191 K N 0.000 120.467 120.400 0.111 0.000 2.780 191 K HA 0.000 4.320 4.320 0.000 0.000 0.191 191 K CA 0.000 56.327 56.287 0.066 0.000 0.838 191 K CB 0.000 32.528 32.500 0.047 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543