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 1xbt_1_A DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRXXXXXXX DATA SEQUENCE XXXXXXXALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYTKRLG 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 0.000 176.290 176.300 -0.017 0.000 0.893 18 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 18 R CB 0.000 30.309 30.300 0.015 0.000 0.687 19 G N 0.781 109.561 108.800 -0.033 0.000 2.580 19 G HA2 0.486 4.447 3.960 0.001 0.000 0.278 19 G HA3 0.486 4.447 3.960 0.001 0.000 0.278 19 G C -0.963 173.907 174.900 -0.051 0.000 1.212 19 G CA -0.019 45.048 45.100 -0.055 0.000 0.939 19 G HN 0.382 nan 8.290 nan 0.000 0.513 20 Q N -1.196 118.565 119.800 -0.065 0.000 2.617 20 Q HA 0.282 4.622 4.340 0.001 0.000 0.270 20 Q C -1.749 174.217 176.000 -0.056 0.000 0.967 20 Q CA -0.580 55.193 55.803 -0.051 0.000 0.887 20 Q CB 2.126 30.837 28.738 -0.045 0.000 1.516 20 Q HN 0.523 nan 8.270 nan 0.000 0.395 21 I N 2.655 123.203 120.570 -0.037 0.000 2.406 21 I HA 0.366 4.537 4.170 0.001 0.000 0.290 21 I C -0.621 175.487 176.117 -0.015 0.000 0.999 21 I CA -0.552 60.731 61.300 -0.029 0.000 1.124 21 I CB 1.950 39.937 38.000 -0.022 0.000 1.289 21 I HN 0.434 nan 8.210 nan 0.000 0.441 22 Q N 5.063 124.856 119.800 -0.011 0.000 2.337 22 Q HA 0.662 5.002 4.340 0.001 0.000 0.266 22 Q C -1.267 174.733 176.000 -0.001 0.000 1.023 22 Q CA -0.797 55.006 55.803 -0.000 0.000 0.829 22 Q CB 3.413 32.158 28.738 0.013 0.000 1.306 22 Q HN 0.402 nan 8.270 nan 0.000 0.449 23 V N 3.998 123.910 119.914 -0.002 0.000 2.487 23 V HA 0.474 4.594 4.120 0.001 0.000 0.298 23 V C -0.593 175.495 176.094 -0.009 0.000 1.028 23 V CA -0.593 61.703 62.300 -0.007 0.000 0.860 23 V CB 1.631 33.448 31.823 -0.009 0.000 0.991 23 V HN 0.663 nan 8.190 nan 0.000 0.427 24 I N 6.313 126.876 120.570 -0.013 0.000 2.359 24 I HA 0.444 4.614 4.170 0.001 0.000 0.284 24 I C -0.346 175.754 176.117 -0.029 0.000 1.018 24 I CA -0.063 61.227 61.300 -0.015 0.000 1.173 24 I CB 1.032 39.027 38.000 -0.009 0.000 1.326 24 I HN 0.369 nan 8.210 nan 0.000 0.462 25 L N 5.250 126.455 121.223 -0.030 0.000 2.365 25 L HA 0.992 5.332 4.340 0.001 0.000 0.267 25 L C 0.540 177.385 176.870 -0.041 0.000 1.033 25 L CA -0.639 54.178 54.840 -0.039 0.000 0.802 25 L CB 1.768 43.809 42.059 -0.031 0.000 1.267 25 L HN 0.729 nan 8.230 nan 0.000 0.457 26 G N -0.048 108.723 108.800 -0.049 0.000 2.350 26 G HA2 0.222 4.183 3.960 0.001 0.000 0.304 26 G HA3 0.222 4.183 3.960 0.001 0.000 0.304 26 G C -3.283 171.582 174.900 -0.059 0.000 1.421 26 G CA -0.755 44.313 45.100 -0.053 0.000 0.934 26 G HN 0.318 nan 8.290 nan 0.000 0.632 27 P HA 0.370 nan 4.420 nan 0.000 0.289 27 P C 0.431 177.669 177.300 -0.104 0.000 1.299 27 P CA -0.460 62.611 63.100 -0.048 0.000 0.766 27 P CB 0.585 32.277 31.700 -0.014 0.000 1.226 28 M N -0.896 118.586 119.600 -0.195 0.000 2.232 28 M HA 0.109 4.589 4.480 0.001 0.000 0.321 28 M C 0.346 176.449 176.300 -0.328 0.000 1.101 28 M CA 0.732 55.729 55.300 -0.505 0.000 1.181 28 M CB -0.775 31.237 32.600 -0.980 0.000 1.432 28 M HN 0.376 nan 8.290 nan 0.000 0.457 29 F N -1.381 118.585 119.950 0.026 0.000 2.953 29 F HA -0.287 4.240 4.527 0.001 0.000 0.292 29 F C 1.338 177.149 175.800 0.019 0.000 0.747 29 F CA 0.431 58.451 58.000 0.033 0.000 1.222 29 F CB -2.441 36.589 39.000 0.050 0.000 1.457 29 F HN 0.700 nan 8.300 nan 0.000 0.383 30 S N -0.717 115.038 115.700 0.092 0.000 2.540 30 S HA 0.515 4.985 4.470 0.001 0.000 0.218 30 S C 1.520 176.144 174.600 0.040 0.000 0.977 30 S CA 0.435 58.669 58.200 0.057 0.000 0.918 30 S CB 1.027 64.235 63.200 0.014 0.000 0.806 30 S HN 1.673 nan 8.310 nan 0.000 0.496 31 G N 2.013 110.838 108.800 0.042 0.000 2.171 31 G HA2 -0.269 3.692 3.960 0.001 0.000 0.238 31 G HA3 -0.269 3.692 3.960 0.001 0.000 0.238 31 G C 0.599 175.508 174.900 0.014 0.000 1.039 31 G CA 0.376 45.496 45.100 0.034 0.000 0.759 31 G HN 0.501 nan 8.290 nan 0.000 0.501 32 K N 0.175 120.573 120.400 -0.003 0.000 2.032 32 K HA -0.066 4.254 4.320 0.001 0.000 0.209 32 K C 2.660 179.260 176.600 0.001 0.000 1.048 32 K CA 1.710 57.990 56.287 -0.011 0.000 0.927 32 K CB -0.243 32.237 32.500 -0.034 0.000 0.712 32 K HN 0.353 nan 8.250 nan 0.000 0.441 33 S N 0.478 116.182 115.700 0.006 0.000 2.382 33 S HA -0.120 4.351 4.470 0.001 0.000 0.228 33 S C 2.031 176.645 174.600 0.024 0.000 1.027 33 S CA 1.629 59.840 58.200 0.018 0.000 0.991 33 S CB -0.319 62.896 63.200 0.025 0.000 0.823 33 S HN 0.341 nan 8.310 nan 0.000 0.469 34 T N 1.570 116.139 114.554 0.024 0.000 2.777 34 T HA -0.106 4.245 4.350 0.001 0.000 0.266 34 T C 1.889 176.602 174.700 0.021 0.000 1.040 34 T CA 1.585 63.700 62.100 0.025 0.000 1.141 34 T CB -0.326 68.558 68.868 0.027 0.000 0.868 34 T HN 0.434 nan 8.240 nan 0.000 0.444 35 E N 1.093 121.303 120.200 0.017 0.000 2.110 35 E HA -0.101 4.250 4.350 0.001 0.000 0.193 35 E C 1.998 178.610 176.600 0.020 0.000 0.988 35 E CA 0.723 57.132 56.400 0.014 0.000 0.804 35 E CB -0.584 29.121 29.700 0.009 0.000 0.745 35 E HN 0.345 nan 8.360 nan 0.000 0.458 36 L N -0.120 121.116 121.223 0.021 0.000 1.989 36 L HA -0.182 4.158 4.340 0.001 0.000 0.211 36 L C 2.081 178.974 176.870 0.038 0.000 1.071 36 L CA 2.012 56.869 54.840 0.029 0.000 0.749 36 L CB -0.564 41.510 42.059 0.025 0.000 0.890 36 L HN 0.215 nan 8.230 nan 0.000 0.431 37 M N -0.697 118.923 119.600 0.034 0.000 2.159 37 M HA -0.168 4.312 4.480 0.001 0.000 0.263 37 M C 2.434 178.755 176.300 0.035 0.000 1.063 37 M CA 1.547 56.869 55.300 0.037 0.000 1.110 37 M CB -1.434 31.186 32.600 0.033 0.000 1.374 37 M HN 0.371 nan 8.290 nan 0.000 0.411 38 R N 0.375 120.890 120.500 0.025 0.000 2.083 38 R HA -0.152 4.188 4.340 0.001 0.000 0.237 38 R C 2.310 178.618 176.300 0.012 0.000 1.137 38 R CA 1.602 57.710 56.100 0.013 0.000 0.951 38 R CB -0.045 30.258 30.300 0.005 0.000 0.851 38 R HN 0.335 nan 8.270 nan 0.000 0.434 39 R N -0.269 120.250 120.500 0.032 0.000 2.075 39 R HA -0.071 4.270 4.340 0.001 0.000 0.232 39 R C 2.318 178.703 176.300 0.141 0.000 1.126 39 R CA 1.466 57.600 56.100 0.057 0.000 0.963 39 R CB -0.277 30.075 30.300 0.088 0.000 0.858 39 R HN 0.143 nan 8.270 nan 0.000 0.435 40 V N 0.923 120.919 119.914 0.137 0.000 2.358 40 V HA -0.210 3.911 4.120 0.001 0.000 0.246 40 V C 2.338 178.524 176.094 0.153 0.000 1.047 40 V CA 1.575 63.979 62.300 0.173 0.000 1.035 40 V CB -0.493 31.386 31.823 0.094 0.000 0.658 40 V HN 0.274 nan 8.190 nan 0.000 0.452 41 R N -0.365 120.183 120.500 0.081 0.000 2.127 41 R HA -0.149 4.191 4.340 0.001 0.000 0.238 41 R C 2.546 178.860 176.300 0.024 0.000 1.134 41 R CA 1.400 57.532 56.100 0.054 0.000 0.975 41 R CB -0.264 30.054 30.300 0.030 0.000 0.865 41 R HN 0.489 nan 8.270 nan 0.000 0.447 42 R N -0.655 119.821 120.500 -0.040 0.000 2.091 42 R HA -0.143 4.198 4.340 0.001 0.000 0.238 42 R C 1.968 178.144 176.300 -0.207 0.000 1.136 42 R CA 1.724 57.720 56.100 -0.174 0.000 0.959 42 R CB -0.281 29.816 30.300 -0.337 0.000 0.856 42 R HN 0.200 nan 8.270 nan 0.000 0.437 43 F N 0.409 120.323 119.950 -0.060 0.000 2.163 43 F HA -0.134 4.394 4.527 0.001 0.000 0.297 43 F C 2.838 178.702 175.800 0.106 0.000 1.094 43 F CA 1.194 59.135 58.000 -0.097 0.000 1.290 43 F CB -0.293 38.517 39.000 -0.316 0.000 1.017 43 F HN 0.072 nan 8.300 nan 0.000 0.483 44 Q N 0.617 120.566 119.800 0.248 0.000 2.050 44 Q HA -0.216 4.124 4.340 0.001 0.000 0.202 44 Q C 2.256 178.342 176.000 0.143 0.000 0.980 44 Q CA 1.569 57.485 55.803 0.188 0.000 0.840 44 Q CB -0.267 28.546 28.738 0.125 0.000 0.898 44 Q HN 0.380 nan 8.270 nan 0.000 0.424 45 I N 0.505 121.134 120.570 0.099 0.000 2.700 45 I HA -0.138 4.033 4.170 0.001 0.000 0.261 45 I C 1.258 177.423 176.117 0.080 0.000 1.219 45 I CA 1.163 62.503 61.300 0.066 0.000 1.463 45 I CB -0.529 37.489 38.000 0.030 0.000 1.092 45 I HN 0.326 nan 8.210 nan 0.000 0.452 46 A N -0.301 122.602 122.820 0.138 0.000 2.415 46 A HA 0.132 4.452 4.320 0.001 0.000 0.248 46 A C 0.967 178.655 177.584 0.174 0.000 1.299 46 A CA -0.088 52.049 52.037 0.166 0.000 0.899 46 A CB 0.005 19.142 19.000 0.229 0.000 0.997 46 A HN 0.509 nan 8.150 nan 0.000 0.506 47 Q N -2.657 117.230 119.800 0.145 0.000 2.429 47 Q HA -0.213 4.128 4.340 0.001 0.000 0.232 47 Q C -0.932 175.100 176.000 0.054 0.000 0.724 47 Q CA 0.916 56.760 55.803 0.069 0.000 1.287 47 Q CB -2.546 26.190 28.738 -0.003 0.000 1.429 47 Q HN 0.767 nan 8.270 nan 0.000 0.721 48 Y N 1.226 121.576 120.300 0.084 0.000 2.411 48 Y HA 0.126 4.676 4.550 0.000 0.000 0.333 48 Y C 1.327 177.257 175.900 0.049 0.000 1.186 48 Y CA 0.433 58.579 58.100 0.076 0.000 1.381 48 Y CB 0.589 39.128 38.460 0.132 0.000 1.273 48 Y HN -0.148 nan 8.280 nan 0.000 0.546 49 K N 2.706 123.204 120.400 0.162 0.000 2.339 49 K HA 0.321 4.641 4.320 0.001 0.000 0.286 49 K C -1.115 175.544 176.600 0.097 0.000 1.050 49 K CA -0.215 56.132 56.287 0.100 0.000 0.956 49 K CB 0.295 32.826 32.500 0.052 0.000 0.990 49 K HN 0.578 nan 8.250 nan 0.000 0.475 50 C N 3.475 122.821 119.300 0.077 0.000 2.614 50 C HA 0.638 5.099 4.460 0.001 0.000 0.320 50 C C -1.042 173.970 174.990 0.038 0.000 1.200 50 C CA -1.011 58.039 59.018 0.053 0.000 1.700 50 C CB 0.936 28.718 27.740 0.070 0.000 2.275 50 C HN 0.720 nan 8.230 nan 0.000 0.492 51 L N 2.527 123.766 121.223 0.026 0.000 2.436 51 L HA 0.825 5.165 4.340 0.001 0.000 0.268 51 L C -1.104 175.779 176.870 0.021 0.000 0.974 51 L CA -0.095 54.761 54.840 0.026 0.000 0.826 51 L CB 1.775 43.852 42.059 0.029 0.000 1.291 51 L HN 0.516 nan 8.230 nan 0.000 0.406 52 V N 6.136 126.063 119.914 0.022 0.000 2.459 52 V HA 0.540 4.660 4.120 0.001 0.000 0.295 52 V C -0.055 176.046 176.094 0.012 0.000 1.029 52 V CA -0.373 61.938 62.300 0.019 0.000 0.874 52 V CB 1.628 33.468 31.823 0.029 0.000 0.985 52 V HN 0.626 nan 8.190 nan 0.000 0.438 53 I N 4.570 125.136 120.570 -0.006 0.000 2.404 53 I HA 0.557 4.727 4.170 0.001 0.000 0.293 53 I C -0.166 175.993 176.117 0.069 0.000 0.992 53 I CA -0.423 60.867 61.300 -0.017 0.000 1.149 53 I CB 1.752 39.653 38.000 -0.165 0.000 1.315 53 I HN 0.553 nan 8.210 nan 0.000 0.446 54 K N 4.684 125.168 120.400 0.140 0.000 2.328 54 K HA 0.369 4.689 4.320 0.001 0.000 0.246 54 K C -1.223 175.586 176.600 0.348 0.000 0.955 54 K CA -0.726 55.693 56.287 0.220 0.000 0.817 54 K CB 1.568 34.140 32.500 0.120 0.000 1.208 54 K HN 0.419 nan 8.250 nan 0.000 0.432 55 Y N 3.154 123.564 120.300 0.183 0.000 2.537 55 Y HA 0.188 4.738 4.550 0.001 0.000 0.339 55 Y C 0.786 176.634 175.900 -0.088 0.000 1.066 55 Y CA 0.316 58.381 58.100 -0.059 0.000 1.357 55 Y CB 0.817 39.105 38.460 -0.286 0.000 1.175 55 Y HN 0.783 nan 8.280 nan 0.000 0.525 56 A N 5.646 128.186 122.820 -0.466 0.000 2.019 56 A HA -0.159 4.162 4.320 0.001 0.000 0.219 56 A C 1.965 179.234 177.584 -0.525 0.000 1.164 56 A CA 1.613 53.418 52.037 -0.386 0.000 0.644 56 A CB -0.309 18.533 19.000 -0.264 0.000 0.805 56 A HN 0.842 nan 8.150 nan 0.000 0.449 57 K N -0.338 119.456 120.400 -1.010 0.000 2.459 57 K HA -0.006 4.315 4.320 0.001 0.000 0.193 57 K C -0.218 176.136 176.600 -0.410 0.000 1.030 57 K CA 0.269 56.140 56.287 -0.694 0.000 1.026 57 K CB 0.186 32.250 32.500 -0.727 0.000 0.809 57 K HN 0.292 nan 8.250 nan 0.000 0.504 58 D N 1.111 121.314 120.400 -0.327 0.000 2.396 58 D HA 0.031 4.672 4.640 0.001 0.000 0.225 58 D C 0.032 176.288 176.300 -0.072 0.000 1.121 58 D CA 0.072 54.007 54.000 -0.109 0.000 0.853 58 D CB 1.168 41.977 40.800 0.015 0.000 1.043 58 D HN 0.083 nan 8.370 nan 0.000 0.500 59 T N 0.361 114.881 114.554 -0.057 0.000 3.132 59 T HA 0.266 4.617 4.350 0.001 0.000 0.274 59 T C 1.097 175.794 174.700 -0.006 0.000 1.011 59 T CA -0.509 61.568 62.100 -0.038 0.000 0.899 59 T CB 0.461 69.296 68.868 -0.054 0.000 1.089 59 T HN 0.146 nan 8.240 nan 0.000 0.543 76 L N 3.130 124.365 121.223 0.020 0.000 2.418 76 L HA 0.329 4.670 4.340 0.001 0.000 0.274 76 L C -2.064 174.823 176.870 0.028 0.000 1.135 76 L CA -1.665 53.185 54.840 0.016 0.000 0.870 76 L CB 1.321 43.385 42.059 0.008 0.000 1.154 76 L HN 0.358 nan 8.230 nan 0.000 0.462 77 P HA 0.347 nan 4.420 nan 0.000 0.279 77 P C -1.210 176.118 177.300 0.047 0.000 1.239 77 P CA -0.298 62.819 63.100 0.028 0.000 0.789 77 P CB 1.434 33.124 31.700 -0.016 0.000 0.933 78 A N 1.595 124.485 122.820 0.117 0.000 2.612 78 A HA 0.495 4.815 4.320 0.001 0.000 0.293 78 A C 0.259 178.002 177.584 0.265 0.000 1.075 78 A CA -0.376 51.768 52.037 0.178 0.000 0.680 78 A CB 0.581 19.683 19.000 0.171 0.000 1.279 78 A HN 0.508 nan 8.150 nan 0.000 0.411 79 C N -0.076 119.348 119.300 0.205 0.000 2.820 79 C HA 0.518 4.978 4.460 0.001 0.000 0.323 79 C C 0.267 175.453 174.990 0.326 0.000 1.279 79 C CA 0.330 59.447 59.018 0.165 0.000 1.790 79 C CB -0.846 26.916 27.740 0.037 0.000 2.328 79 C HN 0.612 nan 8.230 nan 0.000 0.579 80 L N 0.339 121.752 121.223 0.317 0.000 2.408 80 L HA 0.374 4.715 4.340 0.001 0.000 0.268 80 L C 0.472 177.402 176.870 0.100 0.000 0.986 80 L CA -0.456 54.548 54.840 0.273 0.000 0.820 80 L CB 1.788 43.931 42.059 0.140 0.000 1.303 80 L HN 0.117 nan 8.230 nan 0.000 0.411 81 L N 1.555 122.704 121.223 -0.123 0.000 2.201 81 L HA -0.149 4.192 4.340 0.001 0.000 0.212 81 L C 2.486 179.185 176.870 -0.286 0.000 1.105 81 L CA 1.141 55.630 54.840 -0.585 0.000 0.775 81 L CB -0.416 40.929 42.059 -1.190 0.000 0.913 81 L HN 0.732 nan 8.230 nan 0.000 0.440 82 R N -0.297 120.178 120.500 -0.042 0.000 2.152 82 R HA -0.156 4.184 4.340 0.001 0.000 0.232 82 R C 1.299 177.626 176.300 0.046 0.000 1.117 82 R CA 1.612 57.753 56.100 0.067 0.000 0.981 82 R CB -0.774 29.575 30.300 0.081 0.000 0.870 82 R HN 0.196 nan 8.270 nan 0.000 0.451 83 D N -0.114 120.297 120.400 0.020 0.000 2.378 83 D HA -0.041 4.599 4.640 0.001 0.000 0.222 83 D C 0.893 177.202 176.300 0.015 0.000 0.980 83 D CA 0.767 54.782 54.000 0.023 0.000 0.907 83 D CB 0.472 41.290 40.800 0.029 0.000 0.899 83 D HN 0.191 nan 8.370 nan 0.000 0.527 84 V N -0.216 119.698 119.914 -0.001 0.000 3.398 84 V HA 0.234 4.355 4.120 0.001 0.000 0.298 84 V C 1.725 177.865 176.094 0.076 0.000 1.496 84 V CA 0.432 62.732 62.300 -0.000 0.000 1.044 84 V CB 0.776 32.552 31.823 -0.079 0.000 0.880 84 V HN 0.081 nan 8.190 nan 0.000 0.443 85 A N -0.607 122.296 122.820 0.139 0.000 2.015 85 A HA -0.230 4.090 4.320 0.001 0.000 0.219 85 A C 1.923 179.577 177.584 0.117 0.000 1.163 85 A CA 1.989 54.172 52.037 0.243 0.000 0.646 85 A CB -0.207 18.949 19.000 0.260 0.000 0.806 85 A HN 0.577 nan 8.150 nan 0.000 0.448 86 Q N -0.736 119.108 119.800 0.072 0.000 2.079 86 Q HA -0.190 4.151 4.340 0.001 0.000 0.200 86 Q C 1.829 177.851 176.000 0.038 0.000 0.974 86 Q CA 1.627 57.455 55.803 0.042 0.000 0.840 86 Q CB -0.030 28.726 28.738 0.030 0.000 0.898 86 Q HN 0.638 nan 8.270 nan 0.000 0.430 87 E N 0.134 120.360 120.200 0.044 0.000 2.077 87 E HA -0.149 4.201 4.350 0.001 0.000 0.193 87 E C 1.663 178.290 176.600 0.045 0.000 0.989 87 E CA 1.266 57.689 56.400 0.037 0.000 0.800 87 E CB -0.314 29.405 29.700 0.033 0.000 0.746 87 E HN 0.437 nan 8.360 nan 0.000 0.452 88 A N 0.201 123.067 122.820 0.077 0.000 2.015 88 A HA -0.114 4.207 4.320 0.001 0.000 0.219 88 A C 1.961 179.555 177.584 0.017 0.000 1.163 88 A CA 0.819 52.906 52.037 0.084 0.000 0.646 88 A CB -0.368 18.765 19.000 0.222 0.000 0.806 88 A HN 0.196 nan 8.150 nan 0.000 0.448 89 L N -0.496 120.732 121.223 0.008 0.000 2.201 89 L HA 0.022 4.362 4.340 0.001 0.000 0.212 89 L C 2.203 179.065 176.870 -0.013 0.000 1.105 89 L CA 1.646 56.475 54.840 -0.019 0.000 0.775 89 L CB -0.776 41.274 42.059 -0.015 0.000 0.913 89 L HN 0.363 nan 8.230 nan 0.000 0.440 90 G N -1.841 106.959 108.800 0.000 0.000 3.314 90 G HA2 0.301 4.262 3.960 0.001 0.000 0.238 90 G HA3 0.301 4.262 3.960 0.001 0.000 0.238 90 G C -0.072 174.831 174.900 0.005 0.000 1.184 90 G CA 0.054 45.154 45.100 0.001 0.000 0.806 90 G HN 0.079 nan 8.290 nan 0.000 0.536 91 V N -0.714 119.202 119.914 0.003 0.000 2.914 91 V HA 0.640 4.760 4.120 0.001 0.000 0.314 91 V C 0.697 176.793 176.094 0.003 0.000 1.084 91 V CA -0.018 62.288 62.300 0.011 0.000 0.963 91 V CB 1.975 33.807 31.823 0.016 0.000 1.025 91 V HN 0.142 nan 8.190 nan 0.000 0.432 92 A N 3.055 125.891 122.820 0.027 0.000 2.063 92 A HA 0.452 4.773 4.320 0.001 0.000 0.211 92 A C 0.324 177.866 177.584 -0.070 0.000 1.177 92 A CA 0.416 52.471 52.037 0.030 0.000 0.759 92 A CB 0.347 19.450 19.000 0.171 0.000 0.857 92 A HN 0.616 nan 8.150 nan 0.000 0.468 93 V N 0.983 120.842 119.914 -0.092 0.000 2.531 93 V HA 0.462 4.583 4.120 0.001 0.000 0.301 93 V C -1.125 174.908 176.094 -0.101 0.000 1.034 93 V CA -0.318 61.855 62.300 -0.213 0.000 0.865 93 V CB 1.493 33.094 31.823 -0.371 0.000 0.995 93 V HN 0.322 nan 8.190 nan 0.000 0.424 94 I N 3.710 124.226 120.570 -0.090 0.000 2.418 94 I HA 0.670 4.841 4.170 0.001 0.000 0.287 94 I C 0.670 176.781 176.117 -0.010 0.000 1.008 94 I CA -0.234 61.058 61.300 -0.013 0.000 1.104 94 I CB 1.992 40.021 38.000 0.049 0.000 1.264 94 I HN 0.711 nan 8.210 nan 0.000 0.438 95 G N 6.969 115.771 108.800 0.003 0.000 2.343 95 G HA2 0.772 4.732 3.960 0.001 0.000 0.319 95 G HA3 0.772 4.732 3.960 0.001 0.000 0.319 95 G C -0.759 174.141 174.900 0.000 0.000 1.126 95 G CA -0.403 44.701 45.100 0.007 0.000 0.889 95 G HN 0.493 nan 8.290 nan 0.000 0.457 96 I N 1.796 122.364 120.570 -0.004 0.000 2.418 96 I HA 0.218 4.389 4.170 0.001 0.000 0.287 96 I C -1.015 175.123 176.117 0.036 0.000 1.008 96 I CA -0.769 60.517 61.300 -0.024 0.000 1.104 96 I CB 2.180 40.115 38.000 -0.109 0.000 1.264 96 I HN 0.295 nan 8.210 nan 0.000 0.438 97 D N 6.008 126.462 120.400 0.089 0.000 2.210 97 D HA 0.219 4.859 4.640 0.001 0.000 0.249 97 D C -0.101 176.304 176.300 0.176 0.000 1.078 97 D CA 0.232 54.295 54.000 0.105 0.000 0.875 97 D CB 0.853 41.713 40.800 0.100 0.000 1.175 97 D HN 0.555 nan 8.370 nan 0.000 0.440 98 E N 1.590 121.838 120.200 0.079 0.000 2.271 98 E HA -0.190 4.160 4.350 0.001 0.000 0.223 98 E C 0.948 177.548 176.600 0.000 0.000 1.223 98 E CA 0.422 56.830 56.400 0.015 0.000 0.704 98 E CB -1.401 28.397 29.700 0.164 0.000 1.194 98 E HN 0.665 nan 8.360 nan 0.000 0.375 99 G N 1.516 110.320 108.800 0.006 0.000 2.470 99 G HA2 -0.345 3.616 3.960 0.001 0.000 0.220 99 G HA3 -0.345 3.616 3.960 0.001 0.000 0.220 99 G C 1.479 176.337 174.900 -0.071 0.000 1.121 99 G CA 0.946 46.104 45.100 0.096 0.000 0.766 99 G HN 0.495 nan 8.290 nan 0.000 0.553 100 Q N 0.003 119.557 119.800 -0.409 0.000 2.234 100 Q HA -0.105 4.235 4.340 0.001 0.000 0.206 100 Q C 1.793 177.374 176.000 -0.698 0.000 0.980 100 Q CA 1.076 56.473 55.803 -0.677 0.000 0.869 100 Q CB -0.708 27.227 28.738 -1.340 0.000 0.912 100 Q HN 0.552 nan 8.270 nan 0.000 0.436 101 F N -0.288 119.285 119.950 -0.628 0.000 2.789 101 F HA 0.217 4.744 4.527 0.001 0.000 0.300 101 F C 0.210 175.562 175.800 -0.748 0.000 1.132 101 F CA -0.430 57.039 58.000 -0.884 0.000 1.404 101 F CB 0.325 38.235 39.000 -1.816 0.000 1.114 101 F HN -0.131 nan 8.300 nan 0.000 0.584 102 F N 1.619 121.491 119.950 -0.129 0.000 2.390 102 F HA 0.288 4.816 4.527 0.001 0.000 0.361 102 F C -1.598 174.185 175.800 -0.028 0.000 1.124 102 F CA -2.864 55.106 58.000 -0.049 0.000 1.149 102 F CB 0.496 39.455 39.000 -0.068 0.000 1.160 102 F HN -0.213 nan 8.300 nan 0.000 0.501 103 P HA -0.130 nan 4.420 nan 0.000 0.222 103 P C 0.446 177.813 177.300 0.112 0.000 1.147 103 P CA 1.139 64.305 63.100 0.108 0.000 0.790 103 P CB 0.099 31.857 31.700 0.096 0.000 0.780 104 D N -1.493 118.990 120.400 0.137 0.000 2.427 104 D HA 0.022 4.663 4.640 0.001 0.000 0.224 104 D C 1.448 177.816 176.300 0.114 0.000 1.157 104 D CA -0.596 53.472 54.000 0.113 0.000 0.828 104 D CB -0.971 39.894 40.800 0.108 0.000 0.974 104 D HN 0.038 nan 8.370 nan 0.000 0.498 105 I N 0.409 121.045 120.570 0.110 0.000 2.194 105 I HA -0.304 3.866 4.170 0.001 0.000 0.246 105 I C 1.795 177.977 176.117 0.109 0.000 1.093 105 I CA 1.324 62.676 61.300 0.088 0.000 1.355 105 I CB 0.085 38.133 38.000 0.081 0.000 1.046 105 I HN -0.033 nan 8.210 nan 0.000 0.413 106 V N 1.908 121.872 119.914 0.084 0.000 2.270 106 V HA -0.281 3.840 4.120 0.001 0.000 0.245 106 V C 2.506 178.640 176.094 0.067 0.000 1.043 106 V CA 2.211 64.548 62.300 0.063 0.000 1.014 106 V CB -1.288 30.561 31.823 0.043 0.000 0.645 106 V HN 0.654 nan 8.190 nan 0.000 0.447 107 E N 0.093 120.340 120.200 0.079 0.000 2.110 107 E HA -0.282 4.068 4.350 0.001 0.000 0.193 107 E C 2.235 178.879 176.600 0.073 0.000 0.988 107 E CA 1.744 58.182 56.400 0.064 0.000 0.804 107 E CB -0.584 29.155 29.700 0.064 0.000 0.745 107 E HN 0.531 nan 8.360 nan 0.000 0.458 108 F N 1.860 121.793 119.950 -0.027 0.000 2.075 108 F HA -0.176 4.351 4.527 0.000 0.000 0.297 108 F C 2.279 178.047 175.800 -0.054 0.000 1.113 108 F CA 1.628 59.600 58.000 -0.047 0.000 1.218 108 F CB -0.443 38.511 39.000 -0.076 0.000 0.984 108 F HN 0.103 nan 8.300 nan 0.000 0.472 109 C N 0.177 119.532 119.300 0.092 0.000 2.429 109 C HA -0.144 4.316 4.460 0.001 0.000 0.277 109 C C 2.666 177.594 174.990 -0.103 0.000 1.262 109 C CA 1.353 60.361 59.018 -0.016 0.000 1.733 109 C CB -1.101 26.675 27.740 0.060 0.000 2.010 109 C HN 0.606 nan 8.230 nan 0.000 0.483 110 E N 1.566 121.730 120.200 -0.060 0.000 2.077 110 E HA -0.113 4.237 4.350 0.001 0.000 0.193 110 E C 2.111 178.648 176.600 -0.104 0.000 0.989 110 E CA 1.807 58.168 56.400 -0.065 0.000 0.800 110 E CB -0.372 29.309 29.700 -0.031 0.000 0.746 110 E HN 0.501 nan 8.360 nan 0.000 0.452 111 A N 0.392 123.130 122.820 -0.137 0.000 1.933 111 A HA -0.156 4.165 4.320 0.001 0.000 0.218 111 A C 2.174 179.625 177.584 -0.222 0.000 1.175 111 A CA 1.829 53.770 52.037 -0.160 0.000 0.628 111 A CB -0.455 18.452 19.000 -0.156 0.000 0.814 111 A HN 0.290 nan 8.150 nan 0.000 0.444 112 M N -0.527 118.864 119.600 -0.348 0.000 2.175 112 M HA -0.042 4.438 4.480 0.001 0.000 0.264 112 M C 2.479 178.654 176.300 -0.207 0.000 1.063 112 M CA 1.492 56.581 55.300 -0.351 0.000 1.119 112 M CB -1.443 30.822 32.600 -0.558 0.000 1.377 112 M HN 0.483 nan 8.290 nan 0.000 0.415 113 A N 0.694 123.414 122.820 -0.167 0.000 1.930 113 A HA -0.133 4.188 4.320 0.001 0.000 0.217 113 A C 1.931 179.462 177.584 -0.088 0.000 1.175 113 A CA 1.468 53.439 52.037 -0.111 0.000 0.627 113 A CB -0.633 18.316 19.000 -0.085 0.000 0.815 113 A HN 0.465 nan 8.150 nan 0.000 0.443 114 N N 0.414 119.061 118.700 -0.089 0.000 2.396 114 N HA -0.004 4.737 4.740 0.001 0.000 0.180 114 N C 1.420 176.890 175.510 -0.067 0.000 1.028 114 N CA 1.128 54.138 53.050 -0.067 0.000 0.893 114 N CB -0.355 38.096 38.487 -0.059 0.000 0.967 114 N HN 0.456 nan 8.380 nan 0.000 0.440 115 A N -0.107 122.660 122.820 -0.087 0.000 2.259 115 A HA 0.421 4.741 4.320 0.001 0.000 0.208 115 A C 1.428 178.971 177.584 -0.067 0.000 1.201 115 A CA 0.657 52.648 52.037 -0.078 0.000 0.824 115 A CB -0.398 18.544 19.000 -0.097 0.000 0.838 115 A HN 0.289 nan 8.150 nan 0.000 0.485 116 G N -0.882 107.879 108.800 -0.065 0.000 2.141 116 G HA2 -0.231 3.730 3.960 0.001 0.000 0.231 116 G HA3 -0.231 3.730 3.960 0.001 0.000 0.231 116 G C 0.148 175.011 174.900 -0.062 0.000 0.984 116 G CA 0.425 45.494 45.100 -0.051 0.000 0.660 116 G HN 0.557 nan 8.290 nan 0.000 0.525 117 K N 0.627 120.972 120.400 -0.092 0.000 2.098 117 K HA 0.585 4.905 4.320 0.001 0.000 0.261 117 K C 0.212 176.729 176.600 -0.139 0.000 0.987 117 K CA -0.130 56.089 56.287 -0.113 0.000 0.916 117 K CB 0.946 33.369 32.500 -0.128 0.000 1.039 117 K HN 0.040 nan 8.250 nan 0.000 0.455 118 T N 2.059 116.493 114.554 -0.200 0.000 2.728 118 T HA 0.257 4.607 4.350 0.001 0.000 0.296 118 T C -0.679 173.899 174.700 -0.203 0.000 0.940 118 T CA -0.581 61.370 62.100 -0.250 0.000 1.013 118 T CB 0.326 68.897 68.868 -0.495 0.000 0.912 118 T HN 0.140 nan 8.240 nan 0.000 0.484 119 V N 6.064 125.902 119.914 -0.127 0.000 2.384 119 V HA 0.518 4.638 4.120 0.001 0.000 0.287 119 V C -0.051 176.016 176.094 -0.045 0.000 1.020 119 V CA -0.840 61.418 62.300 -0.070 0.000 0.850 119 V CB 1.325 33.123 31.823 -0.042 0.000 0.987 119 V HN 0.778 nan 8.190 nan 0.000 0.436 120 I N 5.006 125.560 120.570 -0.028 0.000 2.389 120 I HA 0.538 4.709 4.170 0.001 0.000 0.288 120 I C -0.803 175.316 176.117 0.004 0.000 0.999 120 I CA -0.794 60.502 61.300 -0.006 0.000 1.129 120 I CB 2.079 40.084 38.000 0.008 0.000 1.288 120 I HN 0.286 nan 8.210 nan 0.000 0.444 121 V N 5.325 125.241 119.914 0.003 0.000 2.444 121 V HA 0.616 4.736 4.120 0.001 0.000 0.294 121 V C 0.239 176.329 176.094 -0.007 0.000 1.022 121 V CA -0.602 61.698 62.300 0.000 0.000 0.850 121 V CB 1.618 33.441 31.823 -0.000 0.000 0.992 121 V HN 0.822 nan 8.190 nan 0.000 0.426 122 A N 4.017 126.834 122.820 -0.006 0.000 2.290 122 A HA 0.973 5.293 4.320 0.001 0.000 0.310 122 A C 0.081 177.634 177.584 -0.051 0.000 1.202 122 A CA 0.074 52.099 52.037 -0.021 0.000 0.837 122 A CB 1.003 19.998 19.000 -0.008 0.000 1.139 122 A HN 1.648 nan 8.150 nan 0.000 0.509 123 A N 1.968 124.737 122.820 -0.084 0.000 2.605 123 A HA 0.579 4.899 4.320 0.001 0.000 0.294 123 A C -1.360 176.126 177.584 -0.163 0.000 1.062 123 A CA -0.613 51.330 52.037 -0.157 0.000 0.682 123 A CB 0.573 19.477 19.000 -0.160 0.000 1.278 123 A HN 0.799 nan 8.150 nan 0.000 0.410 124 L N 2.605 123.678 121.223 -0.250 0.000 2.455 124 L HA 0.171 4.512 4.340 0.001 0.000 0.272 124 L C 1.484 178.302 176.870 -0.086 0.000 1.174 124 L CA 0.624 55.363 54.840 -0.169 0.000 0.869 124 L CB 0.286 42.227 42.059 -0.197 0.000 1.130 124 L HN 0.882 nan 8.230 nan 0.000 0.474 125 D N 1.307 121.697 120.400 -0.016 0.000 2.213 125 D HA 0.010 4.650 4.640 0.001 0.000 0.205 125 D C 0.697 177.042 176.300 0.075 0.000 0.961 125 D CA 0.499 54.509 54.000 0.017 0.000 0.853 125 D CB 0.427 41.231 40.800 0.006 0.000 0.967 125 D HN 0.498 nan 8.370 nan 0.000 0.496 126 G N 0.491 109.348 108.800 0.096 0.000 2.482 126 G HA2 0.462 4.423 3.960 0.001 0.000 0.317 126 G HA3 0.462 4.423 3.960 0.001 0.000 0.317 126 G C 0.043 174.999 174.900 0.094 0.000 1.241 126 G CA -0.278 44.863 45.100 0.068 0.000 0.967 126 G HN 0.174 nan 8.290 nan 0.000 0.482 127 T N -1.223 113.252 114.554 -0.132 0.000 2.729 127 T HA 0.241 4.592 4.350 0.001 0.000 0.298 127 T C 1.502 176.188 174.700 -0.023 0.000 1.013 127 T CA 0.243 62.187 62.100 -0.261 0.000 0.957 127 T CB 0.378 68.930 68.868 -0.526 0.000 1.130 127 T HN 0.926 nan 8.240 nan 0.000 0.526 128 F N -0.243 119.702 119.950 -0.009 0.000 2.494 128 F HA 0.080 4.607 4.527 0.001 0.000 0.298 128 F C 2.015 177.904 175.800 0.148 0.000 1.106 128 F CA 0.472 58.555 58.000 0.139 0.000 1.452 128 F CB -0.786 38.341 39.000 0.212 0.000 1.085 128 F HN 0.475 nan 8.300 nan 0.000 0.569 129 Q N 0.540 119.937 119.800 -0.672 0.000 2.247 129 Q HA 0.223 4.563 4.340 0.001 0.000 0.204 129 Q C -0.004 175.827 176.000 -0.282 0.000 0.872 129 Q CA -0.244 55.256 55.803 -0.505 0.000 0.951 129 Q CB 0.133 28.463 28.738 -0.680 0.000 1.099 129 Q HN 0.413 nan 8.270 nan 0.000 0.501 130 R N 0.580 120.921 120.500 -0.265 0.000 3.525 130 R HA -0.176 4.164 4.340 0.001 0.000 0.276 130 R C -0.805 175.379 176.300 -0.193 0.000 1.116 130 R CA 0.790 56.726 56.100 -0.273 0.000 0.745 130 R CB -1.725 28.262 30.300 -0.521 0.000 1.185 130 R HN 0.171 nan 8.270 nan 0.000 0.454 131 K N 0.424 120.712 120.400 -0.187 0.000 2.166 131 K HA 0.429 4.749 4.320 0.001 0.000 0.245 131 K C -2.422 174.114 176.600 -0.106 0.000 0.967 131 K CA -2.233 53.968 56.287 -0.144 0.000 0.863 131 K CB 1.079 33.477 32.500 -0.169 0.000 1.107 131 K HN -0.249 nan 8.250 nan 0.000 0.436 132 P HA -0.109 nan 4.420 nan 0.000 0.262 132 P C -1.037 176.267 177.300 0.007 0.000 1.182 132 P CA 0.496 63.590 63.100 -0.010 0.000 0.761 132 P CB 0.177 31.873 31.700 -0.007 0.000 0.795 133 F N 3.713 123.607 119.950 -0.093 0.000 2.368 133 F HA 0.393 4.920 4.527 0.001 0.000 0.362 133 F C 1.382 177.104 175.800 -0.131 0.000 1.137 133 F CA 0.322 58.244 58.000 -0.129 0.000 1.161 133 F CB -0.019 38.867 39.000 -0.191 0.000 1.265 133 F HN 0.650 nan 8.300 nan 0.000 0.530 134 G N 3.513 112.471 108.800 0.263 0.000 2.574 134 G HA2 -0.339 3.622 3.960 0.001 0.000 0.286 134 G HA3 -0.339 3.622 3.960 0.001 0.000 0.286 134 G C 0.647 175.589 174.900 0.070 0.000 1.212 134 G CA 0.099 45.285 45.100 0.143 0.000 0.979 134 G HN 1.136 nan 8.290 nan 0.000 0.557 135 A N -0.861 121.985 122.820 0.043 0.000 2.308 135 A HA 0.567 4.888 4.320 0.001 0.000 0.217 135 A C 2.181 179.776 177.584 0.019 0.000 1.216 135 A CA 1.130 53.186 52.037 0.032 0.000 0.864 135 A CB -0.119 18.904 19.000 0.037 0.000 0.902 135 A HN 0.909 nan 8.150 nan 0.000 0.499 136 I N 0.006 120.579 120.570 0.006 0.000 2.335 136 I HA -0.208 3.963 4.170 0.001 0.000 0.251 136 I C 1.859 177.974 176.117 -0.004 0.000 1.129 136 I CA 1.461 62.752 61.300 -0.014 0.000 1.402 136 I CB -0.299 37.663 38.000 -0.063 0.000 1.069 136 I HN 0.379 nan 8.210 nan 0.000 0.424 137 L N 0.318 121.544 121.223 0.005 0.000 2.291 137 L HA -0.152 4.189 4.340 0.001 0.000 0.214 137 L C 1.860 178.732 176.870 0.004 0.000 1.120 137 L CA 0.485 55.328 54.840 0.003 0.000 0.799 137 L CB -0.663 41.399 42.059 0.006 0.000 0.925 137 L HN 0.259 nan 8.230 nan 0.000 0.446 138 N N 0.245 118.950 118.700 0.008 0.000 2.519 138 N HA -0.118 4.623 4.740 0.001 0.000 0.186 138 N C 1.813 177.327 175.510 0.008 0.000 1.062 138 N CA 0.950 54.005 53.050 0.009 0.000 0.910 138 N CB -0.008 38.487 38.487 0.014 0.000 0.958 138 N HN 0.410 nan 8.380 nan 0.000 0.445 139 L N 0.165 121.392 121.223 0.007 0.000 2.217 139 L HA -0.062 4.279 4.340 0.001 0.000 0.211 139 L C 2.054 178.925 176.870 0.000 0.000 1.107 139 L CA 0.399 55.242 54.840 0.005 0.000 0.783 139 L CB -0.163 41.899 42.059 0.004 0.000 0.919 139 L HN -0.055 nan 8.230 nan 0.000 0.442 140 V N 0.653 120.567 119.914 -0.001 0.000 2.255 140 V HA -0.194 3.926 4.120 0.001 0.000 0.247 140 V C -0.212 175.881 176.094 -0.002 0.000 1.051 140 V CA 1.996 64.294 62.300 -0.002 0.000 1.018 140 V CB -1.687 30.135 31.823 -0.002 0.000 0.641 140 V HN 0.387 nan 8.190 nan 0.000 0.445 141 P HA -0.045 nan 4.420 nan 0.000 0.226 141 P C 1.487 178.786 177.300 -0.003 0.000 1.153 141 P CA 1.142 64.241 63.100 -0.001 0.000 0.777 141 P CB -0.034 31.666 31.700 -0.000 0.000 0.794 142 L N -2.299 118.922 121.223 -0.003 0.000 2.529 142 L HA 0.232 4.572 4.340 0.001 0.000 0.223 142 L C 1.091 177.956 176.870 -0.009 0.000 1.113 142 L CA -0.316 54.520 54.840 -0.006 0.000 0.861 142 L CB -0.256 41.800 42.059 -0.005 0.000 1.012 142 L HN -0.142 nan 8.230 nan 0.000 0.461 143 A N -0.163 122.653 122.820 -0.006 0.000 2.310 143 A HA 0.336 4.657 4.320 0.001 0.000 0.299 143 A C 0.590 178.170 177.584 -0.006 0.000 1.147 143 A CA -0.386 51.647 52.037 -0.007 0.000 0.818 143 A CB 0.812 19.809 19.000 -0.005 0.000 1.096 143 A HN 0.148 nan 8.150 nan 0.000 0.495 144 E N 0.350 120.547 120.200 -0.006 0.000 2.371 144 E HA 0.082 4.432 4.350 0.001 0.000 0.194 144 E C 0.257 176.857 176.600 0.000 0.000 1.012 144 E CA 1.018 57.416 56.400 -0.003 0.000 0.860 144 E CB 0.399 30.097 29.700 -0.003 0.000 0.811 144 E HN 0.466 nan 8.360 nan 0.000 0.502 145 S N -0.100 115.600 115.700 0.000 0.000 2.619 145 S HA 0.522 4.993 4.470 0.001 0.000 0.280 145 S C -1.510 173.090 174.600 -0.000 0.000 1.150 145 S CA -0.764 57.438 58.200 0.002 0.000 0.978 145 S CB 1.001 64.206 63.200 0.008 0.000 1.041 145 S HN -0.118 nan 8.310 nan 0.000 0.485 146 V N 4.909 124.822 119.914 -0.002 0.000 2.623 146 V HA 0.726 4.846 4.120 0.001 0.000 0.304 146 V C -0.605 175.486 176.094 -0.005 0.000 1.054 146 V CA -0.640 61.658 62.300 -0.004 0.000 0.882 146 V CB 1.686 33.506 31.823 -0.005 0.000 1.002 146 V HN 0.704 nan 8.190 nan 0.000 0.424 147 V N 4.524 124.433 119.914 -0.007 0.000 2.876 147 V HA 0.646 4.766 4.120 0.001 0.000 0.312 147 V C -0.672 175.413 176.094 -0.015 0.000 1.085 147 V CA -0.757 61.537 62.300 -0.010 0.000 0.945 147 V CB 2.350 34.168 31.823 -0.007 0.000 1.017 147 V HN 0.903 nan 8.190 nan 0.000 0.428 148 K N 5.584 125.973 120.400 -0.019 0.000 2.425 148 K HA 0.598 4.918 4.320 0.001 0.000 0.259 148 K C -0.933 175.649 176.600 -0.030 0.000 0.978 148 K CA -0.559 55.712 56.287 -0.027 0.000 0.883 148 K CB 1.128 33.609 32.500 -0.031 0.000 1.110 148 K HN 0.653 nan 8.250 nan 0.000 0.436 149 L N 1.772 122.977 121.223 -0.030 0.000 2.475 149 L HA 0.339 4.679 4.340 0.001 0.000 0.253 149 L C 0.590 177.438 176.870 -0.037 0.000 1.198 149 L CA -0.402 54.423 54.840 -0.026 0.000 0.814 149 L CB 1.365 43.414 42.059 -0.016 0.000 1.134 149 L HN 0.606 nan 8.230 nan 0.000 0.478 150 T N -0.031 114.508 114.554 -0.025 0.000 2.887 150 T HA 0.703 5.054 4.350 0.001 0.000 0.288 150 T C -0.533 174.166 174.700 -0.001 0.000 1.021 150 T CA -0.345 61.736 62.100 -0.032 0.000 1.000 150 T CB 1.808 70.657 68.868 -0.032 0.000 1.034 150 T HN 0.697 nan 8.240 nan 0.000 0.467 151 A N 2.307 125.131 122.820 0.008 0.000 2.312 151 A HA 0.880 5.200 4.320 0.001 0.000 0.310 151 A C -0.779 176.836 177.584 0.051 0.000 1.139 151 A CA -0.562 51.510 52.037 0.059 0.000 0.886 151 A CB 0.960 20.032 19.000 0.120 0.000 1.350 151 A HN 0.636 nan 8.150 nan 0.000 0.479 152 V N 0.109 120.066 119.914 0.072 0.000 2.439 152 V HA 0.237 4.357 4.120 0.001 0.000 0.282 152 V C 0.372 176.496 176.094 0.051 0.000 1.039 152 V CA -0.686 61.655 62.300 0.068 0.000 0.913 152 V CB 0.991 32.868 31.823 0.089 0.000 0.983 152 V HN 0.949 nan 8.190 nan 0.000 0.460 153 C N 6.687 126.001 119.300 0.022 0.000 2.648 153 C HA 0.125 4.585 4.460 0.001 0.000 0.406 153 C C 1.796 176.681 174.990 -0.175 0.000 1.406 153 C CA -0.037 58.953 59.018 -0.047 0.000 1.610 153 C CB -1.051 26.651 27.740 -0.064 0.000 2.451 153 C HN 0.965 nan 8.230 nan 0.000 0.608 154 M N 3.353 122.826 119.600 -0.212 0.000 2.659 154 M HA 0.005 4.485 4.480 0.001 0.000 0.243 154 M C 1.668 177.637 176.300 -0.553 0.000 1.111 154 M CA 1.336 56.416 55.300 -0.365 0.000 1.070 154 M CB -0.057 32.198 32.600 -0.576 0.000 1.525 154 M HN 0.785 nan 8.290 nan 0.000 0.517 155 E N -1.386 118.497 120.200 -0.528 0.000 2.364 155 E HA -0.013 4.337 4.350 0.001 0.000 0.203 155 E C 1.587 177.776 176.600 -0.685 0.000 0.888 155 E CA 0.501 56.616 56.400 -0.475 0.000 0.989 155 E CB 0.601 30.205 29.700 -0.161 0.000 0.985 155 E HN 0.655 nan 8.360 nan 0.000 0.499 156 C N -1.435 117.469 119.300 -0.659 0.000 3.724 156 C HA 0.402 4.862 4.460 0.001 0.000 0.327 156 C C 0.528 175.342 174.990 -0.293 0.000 1.490 156 C CA -0.508 58.248 59.018 -0.437 0.000 1.825 156 C CB -0.906 26.755 27.740 -0.131 0.000 2.613 156 C HN 0.526 nan 8.230 nan 0.000 0.692 157 F N 0.371 120.321 119.950 -0.000 0.000 2.914 157 F HA -0.185 4.342 4.527 0.001 0.000 0.304 157 F C 0.987 176.788 175.800 0.002 0.000 0.712 157 F CA 0.958 58.954 58.000 -0.007 0.000 1.211 157 F CB -2.098 36.894 39.000 -0.013 0.000 1.515 157 F HN 0.370 nan 8.300 nan 0.000 0.350 158 R N 0.788 121.343 120.500 0.092 0.000 2.519 158 R HA 0.394 4.735 4.340 0.001 0.000 0.244 158 R C 0.575 176.902 176.300 0.046 0.000 1.241 158 R CA -0.870 55.271 56.100 0.068 0.000 1.120 158 R CB 0.349 30.679 30.300 0.049 0.000 1.333 158 R HN 0.201 nan 8.270 nan 0.000 0.587 159 E N 0.221 120.438 120.200 0.029 0.000 2.384 159 E HA 0.161 4.512 4.350 0.001 0.000 0.266 159 E C -0.946 175.643 176.600 -0.018 0.000 1.012 159 E CA -0.103 56.300 56.400 0.006 0.000 0.901 159 E CB 1.175 30.871 29.700 -0.007 0.000 0.967 159 E HN 0.442 nan 8.360 nan 0.000 0.435 160 A N 2.154 124.956 122.820 -0.031 0.000 2.318 160 A HA 0.572 4.892 4.320 0.001 0.000 0.324 160 A C 0.278 177.756 177.584 -0.178 0.000 1.170 160 A CA -0.248 51.751 52.037 -0.063 0.000 0.810 160 A CB 1.477 20.487 19.000 0.017 0.000 1.198 160 A HN 0.676 nan 8.150 nan 0.000 0.484 161 A N 1.898 124.454 122.820 -0.441 0.000 2.324 161 A HA 0.565 4.886 4.320 0.001 0.000 0.220 161 A C 0.084 177.219 177.584 -0.748 0.000 1.209 161 A CA 0.451 52.058 52.037 -0.718 0.000 0.918 161 A CB 0.115 18.456 19.000 -1.099 0.000 0.959 161 A HN 0.765 nan 8.150 nan 0.000 0.507 162 Y N -1.474 118.824 120.300 -0.004 0.000 2.633 162 Y HA 0.601 5.151 4.550 0.001 0.000 0.339 162 Y C -0.028 175.925 175.900 0.089 0.000 1.045 162 Y CA -1.104 56.981 58.100 -0.024 0.000 1.098 162 Y CB 1.539 39.894 38.460 -0.175 0.000 1.296 162 Y HN -0.149 nan 8.280 nan 0.000 0.494 163 T N 1.482 116.214 114.554 0.297 0.000 2.792 163 T HA 0.359 4.709 4.350 0.001 0.000 0.280 163 T C -0.902 174.072 174.700 0.457 0.000 0.990 163 T CA -1.035 61.258 62.100 0.322 0.000 0.960 163 T CB 0.965 69.936 68.868 0.172 0.000 0.939 163 T HN 0.500 nan 8.240 nan 0.000 0.439 164 K N 2.775 123.451 120.400 0.460 0.000 2.185 164 K HA 0.491 4.812 4.320 0.001 0.000 0.269 164 K C -0.098 176.710 176.600 0.346 0.000 0.987 164 K CA -0.921 55.583 56.287 0.362 0.000 0.865 164 K CB 1.254 33.864 32.500 0.182 0.000 1.090 164 K HN 0.480 nan 8.250 nan 0.000 0.450 165 R N 4.835 125.502 120.500 0.277 0.000 2.340 165 R HA 0.158 4.499 4.340 0.001 0.000 0.300 165 R C 0.305 176.508 176.300 -0.161 0.000 1.069 165 R CA -0.232 55.838 56.100 -0.050 0.000 0.984 165 R CB 0.486 30.617 30.300 -0.281 0.000 1.003 165 R HN 0.885 nan 8.270 nan 0.000 0.459 166 L N 3.146 124.199 121.223 -0.284 0.000 2.127 166 L HA 0.152 4.492 4.340 0.001 0.000 0.203 166 L C 1.594 178.338 176.870 -0.210 0.000 1.080 166 L CA 0.898 55.586 54.840 -0.253 0.000 0.768 166 L CB -0.441 41.433 42.059 -0.308 0.000 0.924 166 L HN 0.832 nan 8.230 nan 0.000 0.444 167 G N -0.532 108.120 108.800 -0.247 0.000 2.489 167 G HA2 0.205 4.165 3.960 0.001 0.000 0.271 167 G HA3 0.205 4.165 3.960 0.001 0.000 0.271 167 G C 0.802 175.600 174.900 -0.171 0.000 1.427 167 G CA 0.519 45.502 45.100 -0.195 0.000 1.057 167 G HN 0.240 nan 8.290 nan 0.000 0.532 168 T N -2.355 112.116 114.554 -0.139 0.000 3.044 168 T HA 0.237 4.588 4.350 0.001 0.000 0.260 168 T C 0.409 175.048 174.700 -0.102 0.000 1.019 168 T CA -0.099 61.944 62.100 -0.096 0.000 0.921 168 T CB 0.096 68.928 68.868 -0.060 0.000 1.053 168 T HN 0.449 nan 8.240 nan 0.000 0.533 169 E N 1.684 121.792 120.200 -0.154 0.000 2.481 169 E HA 0.184 4.535 4.350 0.001 0.000 0.263 169 E C 0.643 177.144 176.600 -0.164 0.000 0.992 169 E CA 0.214 56.524 56.400 -0.149 0.000 0.938 169 E CB 0.631 30.222 29.700 -0.182 0.000 0.933 169 E HN 0.281 nan 8.360 nan 0.000 0.453 170 K N 1.350 121.720 120.400 -0.049 0.000 2.370 170 K HA 0.002 4.322 4.320 0.001 0.000 0.194 170 K C 0.036 176.715 176.600 0.132 0.000 1.070 170 K CA -0.013 56.321 56.287 0.079 0.000 0.998 170 K CB 0.423 32.972 32.500 0.082 0.000 0.911 170 K HN 0.539 nan 8.250 nan 0.000 0.533 171 E N 1.204 121.436 120.200 0.053 0.000 2.404 171 E HA -0.024 4.326 4.350 0.001 0.000 0.261 171 E C 0.847 177.523 176.600 0.127 0.000 1.074 171 E CA -0.015 56.435 56.400 0.083 0.000 0.917 171 E CB 1.140 30.871 29.700 0.053 0.000 0.965 171 E HN -0.220 nan 8.360 nan 0.000 0.433 172 V N 1.634 121.641 119.914 0.155 0.000 2.270 172 V HA -0.206 3.915 4.120 0.001 0.000 0.245 172 V C 1.461 177.683 176.094 0.214 0.000 1.043 172 V CA 2.024 64.420 62.300 0.160 0.000 1.014 172 V CB -0.682 31.141 31.823 0.000 0.000 0.645 172 V HN 0.820 nan 8.190 nan 0.000 0.447 173 E N 1.018 121.373 120.200 0.258 0.000 2.029 173 E HA 0.275 4.626 4.350 0.001 0.000 0.276 173 E C -1.376 175.348 176.600 0.207 0.000 1.163 173 E CA -0.090 56.521 56.400 0.351 0.000 0.909 173 E CB 0.427 30.319 29.700 0.319 0.000 1.046 173 E HN 0.282 nan 8.360 nan 0.000 0.406 174 V N 6.814 126.874 119.914 0.243 0.000 2.419 174 V HA 0.218 4.338 4.120 0.001 0.000 0.287 174 V C -0.108 176.138 176.094 0.254 0.000 1.017 174 V CA -0.953 61.446 62.300 0.164 0.000 0.844 174 V CB 1.090 32.947 31.823 0.057 0.000 1.011 174 V HN 0.641 nan 8.190 nan 0.000 0.429 175 I N 3.994 124.654 120.570 0.149 0.000 2.648 175 I HA 0.674 4.845 4.170 0.001 0.000 0.284 175 I C 0.960 177.191 176.117 0.190 0.000 1.153 175 I CA 0.909 62.295 61.300 0.144 0.000 1.426 175 I CB 0.633 38.650 38.000 0.029 0.000 1.381 175 I HN 0.844 nan 8.210 nan 0.000 0.571 176 G N 3.501 112.457 108.800 0.260 0.000 2.328 176 G HA2 0.528 4.489 3.960 0.001 0.000 0.295 176 G HA3 0.528 4.489 3.960 0.001 0.000 0.295 176 G C -0.685 174.423 174.900 0.346 0.000 1.413 176 G CA -0.135 45.129 45.100 0.272 0.000 0.817 176 G HN 0.869 nan 8.290 nan 0.000 0.546 177 G N -1.182 107.819 108.800 0.335 0.000 3.175 177 G HA2 0.683 4.643 3.960 0.001 0.000 0.153 177 G HA3 0.683 4.643 3.960 0.001 0.000 0.153 177 G C 1.432 176.688 174.900 0.593 0.000 1.216 177 G CA 0.725 46.086 45.100 0.434 0.000 0.943 177 G HN 1.692 nan 8.290 nan 0.000 0.611 178 A N 0.300 123.418 122.820 0.496 0.000 2.178 178 A HA 0.014 4.334 4.320 0.001 0.000 0.218 178 A C 1.837 179.548 177.584 0.211 0.000 1.157 178 A CA 2.087 54.287 52.037 0.272 0.000 0.689 178 A CB -0.618 18.334 19.000 -0.081 0.000 0.787 178 A HN 0.597 nan 8.150 nan 0.000 0.465 179 D N 0.232 120.732 120.400 0.166 0.000 2.178 179 D HA -0.149 4.491 4.640 0.001 0.000 0.202 179 D C 1.176 177.477 176.300 0.001 0.000 0.974 179 D CA 1.104 55.148 54.000 0.073 0.000 0.841 179 D CB -0.213 40.621 40.800 0.056 0.000 0.953 179 D HN 0.449 nan 8.370 nan 0.000 0.478 180 K N -0.907 119.500 120.400 0.010 0.000 2.380 180 K HA 0.139 4.460 4.320 0.001 0.000 0.198 180 K C -0.136 176.183 176.600 -0.468 0.000 1.070 180 K CA -0.023 56.103 56.287 -0.267 0.000 1.040 180 K CB 1.090 33.367 32.500 -0.371 0.000 0.903 180 K HN 0.232 nan 8.250 nan 0.000 0.549 181 Y N -0.189 120.204 120.300 0.155 0.000 2.534 181 Y HA 0.361 4.912 4.550 0.001 0.000 0.345 181 Y C -0.333 175.840 175.900 0.456 0.000 1.031 181 Y CA -1.185 57.064 58.100 0.249 0.000 1.022 181 Y CB 1.642 40.287 38.460 0.308 0.000 1.292 181 Y HN -0.065 nan 8.280 nan 0.000 0.459 182 H N 0.148 119.481 119.070 0.439 0.000 2.538 182 H HA 0.426 4.983 4.556 0.001 0.000 0.353 182 H C -0.652 174.920 175.328 0.406 0.000 1.109 182 H CA -1.756 54.481 56.048 0.317 0.000 1.192 182 H CB 1.890 31.732 29.762 0.133 0.000 1.555 182 H HN 0.608 nan 8.280 nan 0.000 0.518 183 S N 1.863 117.883 115.700 0.534 0.000 2.549 183 S HA 0.511 4.982 4.470 0.001 0.000 0.279 183 S C 0.148 174.882 174.600 0.224 0.000 1.321 183 S CA -0.528 57.903 58.200 0.384 0.000 1.054 183 S CB 0.792 64.227 63.200 0.392 0.000 0.899 183 S HN 0.317 nan 8.310 nan 0.000 0.497 184 V N 2.153 122.193 119.914 0.211 0.000 3.048 184 V HA 0.446 4.567 4.120 0.001 0.000 0.303 184 V C 0.299 176.504 176.094 0.185 0.000 1.214 184 V CA -0.905 61.508 62.300 0.189 0.000 0.984 184 V CB 1.916 33.897 31.823 0.264 0.000 1.054 184 V HN 1.430 nan 8.190 nan 0.000 0.430 185 C N 3.775 123.162 119.300 0.146 0.000 2.480 185 C HA 0.512 4.972 4.460 0.001 0.000 0.344 185 C C 2.010 177.196 174.990 0.325 0.000 1.380 185 C CA -0.062 59.054 59.018 0.164 0.000 2.386 185 C CB 0.341 28.140 27.740 0.098 0.000 2.210 185 C HN 1.071 nan 8.230 nan 0.000 0.640 186 R N -0.299 120.421 120.500 0.366 0.000 2.083 186 R HA -0.081 4.260 4.340 0.001 0.000 0.237 186 R C 2.085 178.575 176.300 0.317 0.000 1.137 186 R CA 1.900 58.214 56.100 0.356 0.000 0.951 186 R CB -0.428 30.076 30.300 0.339 0.000 0.851 186 R HN 0.864 nan 8.270 nan 0.000 0.434 187 L N -0.164 121.208 121.223 0.248 0.000 2.017 187 L HA -0.235 4.105 4.340 0.001 0.000 0.208 187 L C 2.699 179.686 176.870 0.194 0.000 1.073 187 L CA 1.268 56.240 54.840 0.219 0.000 0.745 187 L CB -0.457 41.685 42.059 0.139 0.000 0.894 187 L HN 0.415 nan 8.230 nan 0.000 0.432 188 C N -1.515 117.875 119.300 0.149 0.000 2.446 188 C HA -0.171 4.290 4.460 0.001 0.000 0.279 188 C C 2.683 177.730 174.990 0.095 0.000 1.366 188 C CA -0.096 58.982 59.018 0.101 0.000 1.763 188 C CB -0.890 26.886 27.740 0.060 0.000 1.929 188 C HN 0.488 nan 8.230 nan 0.000 0.509 189 Y N 0.470 120.762 120.300 -0.013 0.000 2.165 189 Y HA -0.194 4.356 4.550 0.001 0.000 0.286 189 Y C 1.820 177.561 175.900 -0.264 0.000 1.155 189 Y CA 1.792 59.779 58.100 -0.187 0.000 1.164 189 Y CB -0.394 37.818 38.460 -0.415 0.000 0.978 189 Y HN 0.368 nan 8.280 nan 0.000 0.513 190 F N -0.076 119.930 119.950 0.094 0.000 2.765 190 F HA 0.137 4.665 4.527 0.001 0.000 0.302 190 F C 1.356 177.145 175.800 -0.019 0.000 1.111 190 F CA -0.210 57.803 58.000 0.021 0.000 1.359 190 F CB -0.024 39.027 39.000 0.085 0.000 1.097 190 F HN -0.244 nan 8.300 nan 0.000 0.577 191 K N 0.000 120.471 120.400 0.119 0.000 2.780 191 K HA 0.000 4.320 4.320 0.001 0.000 0.191 191 K CA 0.000 56.330 56.287 0.072 0.000 0.838 191 K CB 0.000 32.529 32.500 0.049 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543