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_D DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRYSXXXXX 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 30.307 30.300 0.011 0.000 0.687 19 G N 1.661 110.440 108.800 -0.035 0.000 2.477 19 G HA2 0.483 4.443 3.960 -0.000 0.000 0.304 19 G HA3 0.483 4.443 3.960 -0.000 0.000 0.304 19 G C -1.068 173.799 174.900 -0.054 0.000 1.175 19 G CA -0.125 44.940 45.100 -0.058 0.000 0.907 19 G HN 0.438 nan 8.290 nan 0.000 0.509 20 Q N -0.661 119.096 119.800 -0.071 0.000 2.426 20 Q HA 0.420 4.759 4.340 -0.000 0.000 0.278 20 Q C -1.575 174.388 176.000 -0.061 0.000 1.007 20 Q CA -0.644 55.125 55.803 -0.056 0.000 0.850 20 Q CB 2.576 31.283 28.738 -0.051 0.000 1.427 20 Q HN 0.514 nan 8.270 nan 0.000 0.391 21 I N 2.608 123.154 120.570 -0.041 0.000 2.389 21 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 21 I C -0.696 175.410 176.117 -0.019 0.000 0.999 21 I CA -0.520 60.761 61.300 -0.032 0.000 1.129 21 I CB 1.947 39.932 38.000 -0.024 0.000 1.288 21 I HN 0.429 nan 8.210 nan 0.000 0.444 22 Q N 5.220 125.010 119.800 -0.016 0.000 2.312 22 Q HA 0.661 5.001 4.340 -0.000 0.000 0.263 22 Q C -1.249 174.748 176.000 -0.006 0.000 0.995 22 Q CA -0.839 54.961 55.803 -0.005 0.000 0.853 22 Q CB 3.346 32.089 28.738 0.007 0.000 1.300 22 Q HN 0.399 nan 8.270 nan 0.000 0.448 23 V N 3.762 123.672 119.914 -0.007 0.000 2.487 23 V HA 0.465 4.584 4.120 -0.000 0.000 0.298 23 V C -0.495 175.590 176.094 -0.014 0.000 1.028 23 V CA -0.642 61.651 62.300 -0.012 0.000 0.860 23 V CB 1.537 33.352 31.823 -0.014 0.000 0.991 23 V HN 0.662 nan 8.190 nan 0.000 0.427 24 I N 6.133 126.691 120.570 -0.019 0.000 2.371 24 I HA 0.407 4.577 4.170 -0.000 0.000 0.282 24 I C -0.189 175.905 176.117 -0.038 0.000 1.031 24 I CA 0.027 61.313 61.300 -0.023 0.000 1.180 24 I CB 0.764 38.754 38.000 -0.017 0.000 1.336 24 I HN 0.382 nan 8.210 nan 0.000 0.467 25 L N 5.063 126.263 121.223 -0.038 0.000 2.416 25 L HA 0.962 5.301 4.340 -0.000 0.000 0.263 25 L C 0.667 177.507 176.870 -0.051 0.000 1.065 25 L CA -0.597 54.214 54.840 -0.049 0.000 0.798 25 L CB 1.520 43.556 42.059 -0.039 0.000 1.267 25 L HN 0.725 nan 8.230 nan 0.000 0.467 26 G N -0.109 108.656 108.800 -0.059 0.000 2.350 26 G HA2 0.185 4.145 3.960 -0.000 0.000 0.304 26 G HA3 0.185 4.145 3.960 -0.000 0.000 0.304 26 G C -3.257 171.602 174.900 -0.069 0.000 1.421 26 G CA -0.788 44.275 45.100 -0.063 0.000 0.934 26 G HN 0.330 nan 8.290 nan 0.000 0.632 27 P HA 0.376 nan 4.420 nan 0.000 0.279 27 P C 0.452 177.690 177.300 -0.104 0.000 1.282 27 P CA -0.444 62.625 63.100 -0.051 0.000 0.788 27 P CB 0.577 32.268 31.700 -0.015 0.000 1.139 28 M N -0.760 118.725 119.600 -0.191 0.000 2.240 28 M HA 0.066 4.546 4.480 -0.000 0.000 0.317 28 M C 0.404 176.508 176.300 -0.328 0.000 1.087 28 M CA 0.894 55.896 55.300 -0.498 0.000 1.176 28 M CB -0.844 31.177 32.600 -0.965 0.000 1.439 28 M HN 0.386 nan 8.290 nan 0.000 0.452 29 F N -1.555 118.409 119.950 0.024 0.000 2.914 29 F HA -0.296 4.231 4.527 -0.000 0.000 0.304 29 F C 1.499 177.310 175.800 0.019 0.000 0.712 29 F CA 0.490 58.510 58.000 0.034 0.000 1.211 29 F CB -2.368 36.666 39.000 0.056 0.000 1.515 29 F HN 0.715 nan 8.300 nan 0.000 0.350 30 S N -0.300 115.454 115.700 0.090 0.000 2.575 30 S HA 0.475 4.945 4.470 -0.000 0.000 0.215 30 S C 1.576 176.198 174.600 0.036 0.000 0.966 30 S CA 0.500 58.733 58.200 0.055 0.000 0.911 30 S CB 0.758 63.964 63.200 0.009 0.000 0.780 30 S HN 1.693 nan 8.310 nan 0.000 0.514 31 G N 2.060 110.883 108.800 0.038 0.000 2.198 31 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 31 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 31 G C 0.596 175.499 174.900 0.005 0.000 1.042 31 G CA 0.463 45.580 45.100 0.028 0.000 0.791 31 G HN 0.550 nan 8.290 nan 0.000 0.502 32 K N 0.062 120.454 120.400 -0.014 0.000 2.063 32 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 32 K C 2.626 179.218 176.600 -0.013 0.000 1.048 32 K CA 1.655 57.929 56.287 -0.022 0.000 0.928 32 K CB -0.207 32.265 32.500 -0.046 0.000 0.713 32 K HN 0.370 nan 8.250 nan 0.000 0.442 33 S N 0.533 116.226 115.700 -0.011 0.000 2.383 33 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 33 S C 2.012 176.615 174.600 0.005 0.000 1.026 33 S CA 1.523 59.722 58.200 -0.001 0.000 0.981 33 S CB -0.271 62.929 63.200 -0.000 0.000 0.818 33 S HN 0.333 nan 8.310 nan 0.000 0.472 34 T N 1.699 116.257 114.554 0.007 0.000 2.737 34 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 34 T C 1.886 176.591 174.700 0.009 0.000 1.038 34 T CA 1.545 63.651 62.100 0.010 0.000 1.144 34 T CB -0.326 68.551 68.868 0.014 0.000 0.866 34 T HN 0.397 nan 8.240 nan 0.000 0.434 35 E N 1.147 121.351 120.200 0.007 0.000 2.110 35 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 35 E C 1.989 178.597 176.600 0.012 0.000 0.988 35 E CA 0.706 57.110 56.400 0.007 0.000 0.804 35 E CB -0.603 29.098 29.700 0.002 0.000 0.745 35 E HN 0.351 nan 8.360 nan 0.000 0.458 36 L N -0.135 121.095 121.223 0.011 0.000 1.989 36 L HA -0.175 4.164 4.340 -0.000 0.000 0.211 36 L C 2.090 178.977 176.870 0.028 0.000 1.071 36 L CA 2.006 56.857 54.840 0.018 0.000 0.749 36 L CB -0.553 41.513 42.059 0.012 0.000 0.890 36 L HN 0.202 nan 8.230 nan 0.000 0.431 37 M N -0.730 118.883 119.600 0.022 0.000 2.159 37 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 37 M C 2.418 178.735 176.300 0.028 0.000 1.063 37 M CA 1.476 56.791 55.300 0.026 0.000 1.110 37 M CB -1.481 31.130 32.600 0.017 0.000 1.374 37 M HN 0.367 nan 8.290 nan 0.000 0.411 38 R N 0.431 120.942 120.500 0.019 0.000 2.083 38 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 38 R C 2.323 178.630 176.300 0.012 0.000 1.137 38 R CA 1.566 57.672 56.100 0.010 0.000 0.951 38 R CB -0.006 30.295 30.300 0.002 0.000 0.851 38 R HN 0.340 nan 8.270 nan 0.000 0.434 39 R N -0.353 120.166 120.500 0.032 0.000 2.066 39 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 39 R C 2.342 178.736 176.300 0.158 0.000 1.131 39 R CA 1.473 57.610 56.100 0.063 0.000 0.955 39 R CB -0.333 30.021 30.300 0.090 0.000 0.851 39 R HN 0.105 nan 8.270 nan 0.000 0.432 40 V N 1.260 121.265 119.914 0.152 0.000 2.343 40 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 40 V C 2.284 178.483 176.094 0.174 0.000 1.051 40 V CA 1.700 64.115 62.300 0.191 0.000 1.036 40 V CB -0.486 31.391 31.823 0.090 0.000 0.654 40 V HN 0.305 nan 8.190 nan 0.000 0.451 41 R N -0.313 120.240 120.500 0.090 0.000 2.152 41 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 41 R C 2.480 178.801 176.300 0.034 0.000 1.117 41 R CA 1.104 57.241 56.100 0.061 0.000 0.981 41 R CB -0.321 29.999 30.300 0.033 0.000 0.870 41 R HN 0.489 nan 8.270 nan 0.000 0.451 42 R N -0.286 120.196 120.500 -0.029 0.000 2.096 42 R HA -0.109 4.230 4.340 -0.000 0.000 0.235 42 R C 1.867 178.057 176.300 -0.184 0.000 1.127 42 R CA 1.542 57.549 56.100 -0.154 0.000 0.968 42 R CB -0.235 29.885 30.300 -0.301 0.000 0.861 42 R HN 0.184 nan 8.270 nan 0.000 0.440 43 F N 0.422 120.353 119.950 -0.032 0.000 2.128 43 F HA -0.134 4.393 4.527 -0.001 0.000 0.295 43 F C 2.832 178.720 175.800 0.146 0.000 1.100 43 F CA 1.127 59.102 58.000 -0.042 0.000 1.260 43 F CB -0.322 38.517 39.000 -0.268 0.000 1.009 43 F HN 0.043 nan 8.300 nan 0.000 0.476 44 Q N 0.414 120.376 119.800 0.269 0.000 2.096 44 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 44 Q C 2.289 178.377 176.000 0.146 0.000 0.982 44 Q CA 1.457 57.376 55.803 0.193 0.000 0.850 44 Q CB -0.239 28.573 28.738 0.124 0.000 0.901 44 Q HN 0.369 nan 8.270 nan 0.000 0.422 45 I N 0.370 121.003 120.570 0.105 0.000 2.614 45 I HA -0.124 4.046 4.170 -0.000 0.000 0.258 45 I C 1.283 177.446 176.117 0.077 0.000 1.189 45 I CA 1.033 62.373 61.300 0.067 0.000 1.462 45 I CB -0.551 37.468 38.000 0.032 0.000 1.092 45 I HN 0.194 nan 8.210 nan 0.000 0.442 46 A N 0.124 123.024 122.820 0.134 0.000 2.462 46 A HA 0.122 4.442 4.320 -0.000 0.000 0.261 46 A C 0.828 178.488 177.584 0.126 0.000 1.323 46 A CA -0.122 52.003 52.037 0.146 0.000 0.913 46 A CB -0.114 19.017 19.000 0.218 0.000 1.028 46 A HN 0.518 nan 8.150 nan 0.000 0.511 47 Q N -2.426 117.443 119.800 0.115 0.000 2.489 47 Q HA -0.227 4.113 4.340 -0.000 0.000 0.259 47 Q C -0.974 175.042 176.000 0.027 0.000 0.934 47 Q CA 0.989 56.821 55.803 0.048 0.000 1.131 47 Q CB -2.841 25.888 28.738 -0.015 0.000 1.472 47 Q HN 0.762 nan 8.270 nan 0.000 0.560 48 Y N 1.037 121.386 120.300 0.082 0.000 2.411 48 Y HA 0.146 4.696 4.550 -0.000 0.000 0.333 48 Y C 1.395 177.323 175.900 0.047 0.000 1.186 48 Y CA 0.193 58.338 58.100 0.076 0.000 1.381 48 Y CB 0.686 39.225 38.460 0.133 0.000 1.273 48 Y HN -0.158 nan 8.280 nan 0.000 0.546 49 K N 2.948 123.451 120.400 0.173 0.000 2.379 49 K HA 0.296 4.616 4.320 -0.000 0.000 0.284 49 K C -1.013 175.643 176.600 0.094 0.000 1.044 49 K CA -0.145 56.203 56.287 0.102 0.000 0.974 49 K CB 0.278 32.813 32.500 0.057 0.000 0.962 49 K HN 0.576 nan 8.250 nan 0.000 0.474 50 C N 3.274 122.616 119.300 0.070 0.000 2.707 50 C HA 0.635 5.095 4.460 -0.000 0.000 0.313 50 C C -0.961 174.046 174.990 0.029 0.000 1.209 50 C CA -1.004 58.039 59.018 0.042 0.000 1.635 50 C CB 1.050 28.826 27.740 0.060 0.000 2.206 50 C HN 0.735 nan 8.230 nan 0.000 0.485 51 L N 2.446 123.678 121.223 0.016 0.000 2.464 51 L HA 0.822 5.162 4.340 -0.000 0.000 0.266 51 L C -1.109 175.767 176.870 0.011 0.000 0.965 51 L CA -0.092 54.758 54.840 0.017 0.000 0.833 51 L CB 1.747 43.820 42.059 0.022 0.000 1.296 51 L HN 0.520 nan 8.230 nan 0.000 0.405 52 V N 6.070 125.990 119.914 0.010 0.000 2.513 52 V HA 0.564 4.684 4.120 -0.000 0.000 0.299 52 V C -0.106 175.987 176.094 -0.002 0.000 1.035 52 V CA -0.380 61.924 62.300 0.006 0.000 0.889 52 V CB 1.745 33.576 31.823 0.015 0.000 0.988 52 V HN 0.629 nan 8.190 nan 0.000 0.440 53 I N 4.513 125.073 120.570 -0.017 0.000 2.433 53 I HA 0.519 4.689 4.170 -0.000 0.000 0.292 53 I C -0.084 176.071 176.117 0.062 0.000 1.001 53 I CA -0.537 60.745 61.300 -0.030 0.000 1.119 53 I CB 1.768 39.657 38.000 -0.185 0.000 1.289 53 I HN 0.459 nan 8.210 nan 0.000 0.438 54 K N 3.949 124.428 120.400 0.133 0.000 2.267 54 K HA 0.375 4.695 4.320 -0.000 0.000 0.246 54 K C -1.207 175.614 176.600 0.368 0.000 0.954 54 K CA -0.988 55.427 56.287 0.214 0.000 0.824 54 K CB 2.232 34.797 32.500 0.107 0.000 1.167 54 K HN 0.373 nan 8.250 nan 0.000 0.431 55 Y N 1.693 122.093 120.300 0.167 0.000 2.537 55 Y HA 0.067 4.617 4.550 -0.000 0.000 0.339 55 Y C 0.880 176.730 175.900 -0.083 0.000 1.066 55 Y CA -0.141 57.913 58.100 -0.078 0.000 1.357 55 Y CB 0.604 38.893 38.460 -0.285 0.000 1.175 55 Y HN 0.788 nan 8.280 nan 0.000 0.525 56 A N 5.882 128.477 122.820 -0.376 0.000 1.972 56 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 56 A C 2.062 179.342 177.584 -0.507 0.000 1.169 56 A CA 1.610 53.442 52.037 -0.342 0.000 0.635 56 A CB -0.296 18.574 19.000 -0.216 0.000 0.810 56 A HN 0.837 nan 8.150 nan 0.000 0.446 57 K N -0.376 119.425 120.400 -0.999 0.000 2.366 57 K HA -0.048 4.272 4.320 -0.000 0.000 0.198 57 K C -0.090 176.216 176.600 -0.490 0.000 1.044 57 K CA 0.485 56.320 56.287 -0.753 0.000 0.973 57 K CB 0.071 32.054 32.500 -0.861 0.000 0.767 57 K HN 0.305 nan 8.250 nan 0.000 0.475 58 D N 1.517 121.654 120.400 -0.438 0.000 2.441 58 D HA -0.000 4.639 4.640 -0.000 0.000 0.221 58 D C 0.244 176.488 176.300 -0.094 0.000 1.156 58 D CA 0.133 54.045 54.000 -0.147 0.000 0.896 58 D CB 0.953 41.757 40.800 0.008 0.000 1.028 58 D HN 0.116 nan 8.370 nan 0.000 0.509 59 T N 0.380 114.892 114.554 -0.071 0.000 3.145 59 T HA 0.217 4.567 4.350 -0.000 0.000 0.255 59 T C 0.986 175.699 174.700 0.022 0.000 1.039 59 T CA -0.502 61.578 62.100 -0.034 0.000 0.928 59 T CB 0.134 68.977 68.868 -0.042 0.000 1.029 59 T HN 0.138 nan 8.240 nan 0.000 0.554 60 R N 1.030 121.553 120.500 0.038 0.000 2.623 60 R HA 0.148 4.488 4.340 -0.000 0.000 0.271 60 R C -0.580 175.789 176.300 0.115 0.000 1.043 60 R CA -0.442 55.711 56.100 0.089 0.000 1.083 60 R CB 0.183 30.539 30.300 0.094 0.000 0.974 60 R HN 0.367 nan 8.270 nan 0.000 0.436 61 Y N 3.322 123.639 120.300 0.029 0.000 2.537 61 Y HA 0.021 4.571 4.550 -0.000 0.000 0.339 61 Y C 0.113 176.039 175.900 0.044 0.000 1.066 61 Y CA 1.570 59.688 58.100 0.031 0.000 1.357 61 Y CB 0.104 38.581 38.460 0.028 0.000 1.175 61 Y HN 0.899 nan 8.280 nan 0.000 0.525 76 L N 4.381 125.610 121.223 0.011 0.000 2.410 76 L HA 0.343 4.683 4.340 -0.000 0.000 0.273 76 L C -1.754 175.131 176.870 0.024 0.000 1.144 76 L CA -1.484 53.362 54.840 0.010 0.000 0.863 76 L CB 1.116 43.176 42.059 0.001 0.000 1.140 76 L HN 0.472 nan 8.230 nan 0.000 0.463 77 P HA 0.358 nan 4.420 nan 0.000 0.279 77 P C -1.183 176.154 177.300 0.061 0.000 1.239 77 P CA -0.318 62.805 63.100 0.038 0.000 0.789 77 P CB 1.727 33.425 31.700 -0.004 0.000 0.933 78 A N 1.718 124.625 122.820 0.145 0.000 2.604 78 A HA 0.476 4.795 4.320 -0.000 0.000 0.295 78 A C 0.333 178.127 177.584 0.350 0.000 1.067 78 A CA -0.467 51.696 52.037 0.210 0.000 0.683 78 A CB 0.520 19.620 19.000 0.166 0.000 1.281 78 A HN 0.494 nan 8.150 nan 0.000 0.407 79 C N 0.173 119.627 119.300 0.256 0.000 2.935 79 C HA 0.522 4.982 4.460 -0.000 0.000 0.308 79 C C 0.282 175.492 174.990 0.367 0.000 1.263 79 C CA 0.317 59.471 59.018 0.226 0.000 1.738 79 C CB -1.062 26.726 27.740 0.080 0.000 2.237 79 C HN 0.597 nan 8.230 nan 0.000 0.600 80 L N 0.134 121.569 121.223 0.354 0.000 2.431 80 L HA 0.357 4.697 4.340 -0.000 0.000 0.266 80 L C 0.411 177.314 176.870 0.056 0.000 0.978 80 L CA -0.450 54.556 54.840 0.277 0.000 0.822 80 L CB 1.845 43.988 42.059 0.140 0.000 1.310 80 L HN 0.086 nan 8.230 nan 0.000 0.409 81 L N 1.587 122.696 121.223 -0.189 0.000 2.217 81 L HA -0.023 4.316 4.340 -0.000 0.000 0.211 81 L C 2.493 179.172 176.870 -0.318 0.000 1.107 81 L CA 0.993 55.438 54.840 -0.659 0.000 0.783 81 L CB -0.376 40.933 42.059 -1.251 0.000 0.919 81 L HN 0.688 nan 8.230 nan 0.000 0.442 82 R N 0.494 120.966 120.500 -0.046 0.000 2.117 82 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 82 R C 1.502 177.829 176.300 0.044 0.000 1.143 82 R CA 1.832 57.973 56.100 0.069 0.000 0.968 82 R CB -0.144 30.200 30.300 0.074 0.000 0.863 82 R HN 0.352 nan 8.270 nan 0.000 0.444 83 D N -0.715 119.694 120.400 0.014 0.000 2.350 83 D HA -0.068 4.572 4.640 -0.000 0.000 0.216 83 D C 0.968 177.274 176.300 0.009 0.000 0.968 83 D CA 0.773 54.784 54.000 0.019 0.000 0.894 83 D CB 0.400 41.217 40.800 0.028 0.000 0.909 83 D HN 0.123 nan 8.370 nan 0.000 0.520 84 V N 0.104 120.010 119.914 -0.014 0.000 3.346 84 V HA 0.229 4.349 4.120 -0.000 0.000 0.309 84 V C 1.899 178.044 176.094 0.085 0.000 1.457 84 V CA 0.310 62.609 62.300 -0.001 0.000 1.069 84 V CB 0.677 32.461 31.823 -0.066 0.000 0.944 84 V HN 0.060 nan 8.190 nan 0.000 0.449 85 A N -0.133 122.776 122.820 0.148 0.000 1.948 85 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 85 A C 2.096 179.750 177.584 0.116 0.000 1.177 85 A CA 2.339 54.518 52.037 0.237 0.000 0.636 85 A CB -0.294 18.819 19.000 0.189 0.000 0.815 85 A HN 0.548 nan 8.150 nan 0.000 0.449 86 Q N -0.981 118.862 119.800 0.071 0.000 2.079 86 Q HA -0.205 4.134 4.340 -0.000 0.000 0.200 86 Q C 1.946 177.968 176.000 0.036 0.000 0.974 86 Q CA 1.730 57.557 55.803 0.041 0.000 0.840 86 Q CB -0.036 28.720 28.738 0.030 0.000 0.898 86 Q HN 0.758 nan 8.270 nan 0.000 0.430 87 E N 0.288 120.513 120.200 0.043 0.000 2.072 87 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 87 E C 1.727 178.353 176.600 0.043 0.000 0.985 87 E CA 1.207 57.628 56.400 0.036 0.000 0.801 87 E CB -0.207 29.511 29.700 0.030 0.000 0.750 87 E HN 0.413 nan 8.360 nan 0.000 0.452 88 A N 0.656 123.523 122.820 0.077 0.000 1.933 88 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 88 A C 1.947 179.539 177.584 0.013 0.000 1.175 88 A CA 0.963 53.052 52.037 0.086 0.000 0.628 88 A CB -0.458 18.681 19.000 0.233 0.000 0.814 88 A HN 0.165 nan 8.150 nan 0.000 0.444 89 L N -0.290 120.934 121.223 0.002 0.000 2.127 89 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 89 L C 2.258 179.118 176.870 -0.016 0.000 1.089 89 L CA 1.746 56.571 54.840 -0.025 0.000 0.757 89 L CB -1.371 40.677 42.059 -0.019 0.000 0.899 89 L HN 0.415 nan 8.230 nan 0.000 0.434 90 G N -1.793 107.006 108.800 -0.001 0.000 3.383 90 G HA2 0.307 4.267 3.960 -0.000 0.000 0.251 90 G HA3 0.307 4.267 3.960 -0.000 0.000 0.251 90 G C -0.073 174.830 174.900 0.005 0.000 1.203 90 G CA 0.071 45.172 45.100 0.001 0.000 0.852 90 G HN 0.088 nan 8.290 nan 0.000 0.531 91 V N -0.835 119.080 119.914 0.002 0.000 3.007 91 V HA 0.622 4.742 4.120 -0.000 0.000 0.311 91 V C 0.704 176.796 176.094 -0.003 0.000 1.120 91 V CA -0.023 62.282 62.300 0.008 0.000 0.980 91 V CB 1.973 33.803 31.823 0.011 0.000 1.033 91 V HN 0.163 nan 8.190 nan 0.000 0.429 92 A N 3.362 126.195 122.820 0.021 0.000 1.943 92 A HA 0.383 4.703 4.320 -0.000 0.000 0.213 92 A C 0.445 177.964 177.584 -0.108 0.000 1.181 92 A CA 0.622 52.671 52.037 0.019 0.000 0.653 92 A CB 0.237 19.356 19.000 0.198 0.000 0.833 92 A HN 0.647 nan 8.150 nan 0.000 0.451 93 V N 0.926 120.759 119.914 -0.135 0.000 2.487 93 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 93 V C -1.029 174.988 176.094 -0.129 0.000 1.028 93 V CA -0.320 61.822 62.300 -0.263 0.000 0.860 93 V CB 1.456 33.005 31.823 -0.457 0.000 0.991 93 V HN 0.335 nan 8.190 nan 0.000 0.427 94 I N 3.808 124.311 120.570 -0.112 0.000 2.382 94 I HA 0.633 4.803 4.170 -0.000 0.000 0.286 94 I C 0.715 176.820 176.117 -0.021 0.000 1.002 94 I CA -0.238 61.047 61.300 -0.024 0.000 1.135 94 I CB 1.860 39.891 38.000 0.052 0.000 1.288 94 I HN 0.711 nan 8.210 nan 0.000 0.448 95 G N 7.133 115.927 108.800 -0.009 0.000 2.356 95 G HA2 0.763 4.723 3.960 -0.000 0.000 0.322 95 G HA3 0.763 4.723 3.960 -0.000 0.000 0.322 95 G C -0.667 174.227 174.900 -0.009 0.000 1.125 95 G CA -0.405 44.693 45.100 -0.004 0.000 0.885 95 G HN 0.517 nan 8.290 nan 0.000 0.467 96 I N 1.851 122.415 120.570 -0.010 0.000 2.439 96 I HA 0.197 4.367 4.170 -0.000 0.000 0.285 96 I C -1.109 175.026 176.117 0.031 0.000 1.021 96 I CA -0.748 60.536 61.300 -0.026 0.000 1.091 96 I CB 2.145 40.094 38.000 -0.086 0.000 1.242 96 I HN 0.352 nan 8.210 nan 0.000 0.439 97 D N 5.795 126.242 120.400 0.079 0.000 2.177 97 D HA 0.227 4.867 4.640 -0.000 0.000 0.247 97 D C -0.093 176.295 176.300 0.147 0.000 1.063 97 D CA 0.312 54.364 54.000 0.086 0.000 0.867 97 D CB 0.887 41.732 40.800 0.075 0.000 1.168 97 D HN 0.540 nan 8.370 nan 0.000 0.445 98 E N 1.738 121.965 120.200 0.046 0.000 2.271 98 E HA -0.202 4.148 4.350 -0.000 0.000 0.223 98 E C 0.983 177.558 176.600 -0.041 0.000 1.223 98 E CA 0.371 56.753 56.400 -0.029 0.000 0.704 98 E CB -1.368 28.389 29.700 0.095 0.000 1.194 98 E HN 0.695 nan 8.360 nan 0.000 0.375 99 G N 1.610 110.402 108.800 -0.014 0.000 2.462 99 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.220 99 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.220 99 G C 1.485 176.336 174.900 -0.081 0.000 1.121 99 G CA 1.014 46.160 45.100 0.075 0.000 0.758 99 G HN 0.491 nan 8.290 nan 0.000 0.559 100 Q N -0.049 119.514 119.800 -0.396 0.000 2.297 100 Q HA -0.103 4.237 4.340 -0.000 0.000 0.208 100 Q C 1.868 177.490 176.000 -0.630 0.000 0.981 100 Q CA 1.123 56.553 55.803 -0.623 0.000 0.876 100 Q CB -0.744 27.259 28.738 -1.224 0.000 0.921 100 Q HN 0.567 nan 8.270 nan 0.000 0.446 101 F N -0.323 119.266 119.950 -0.602 0.000 2.743 101 F HA 0.214 4.740 4.527 -0.000 0.000 0.297 101 F C 0.261 175.618 175.800 -0.739 0.000 1.131 101 F CA -0.540 56.944 58.000 -0.860 0.000 1.426 101 F CB 0.368 38.289 39.000 -1.797 0.000 1.116 101 F HN -0.135 nan 8.300 nan 0.000 0.583 102 F N 1.684 121.559 119.950 -0.127 0.000 2.421 102 F HA 0.255 4.782 4.527 -0.000 0.000 0.358 102 F C -1.564 174.225 175.800 -0.020 0.000 1.115 102 F CA -2.758 55.213 58.000 -0.049 0.000 1.160 102 F CB 0.298 39.254 39.000 -0.074 0.000 1.123 102 F HN -0.214 nan 8.300 nan 0.000 0.508 103 P HA -0.129 nan 4.420 nan 0.000 0.221 103 P C 0.495 177.863 177.300 0.114 0.000 1.150 103 P CA 1.142 64.312 63.100 0.116 0.000 0.800 103 P CB 0.089 31.852 31.700 0.104 0.000 0.787 104 D N -1.287 119.195 120.400 0.136 0.000 2.395 104 D HA 0.015 4.655 4.640 -0.000 0.000 0.226 104 D C 1.475 177.844 176.300 0.115 0.000 1.146 104 D CA -0.564 53.503 54.000 0.112 0.000 0.830 104 D CB -0.908 39.956 40.800 0.106 0.000 0.958 104 D HN 0.044 nan 8.370 nan 0.000 0.501 105 I N 0.388 121.025 120.570 0.113 0.000 2.151 105 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 105 I C 1.925 178.106 176.117 0.107 0.000 1.080 105 I CA 1.279 62.636 61.300 0.095 0.000 1.339 105 I CB -0.001 38.051 38.000 0.087 0.000 1.039 105 I HN -0.044 nan 8.210 nan 0.000 0.409 106 V N 2.027 121.989 119.914 0.081 0.000 2.261 106 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 106 V C 2.614 178.746 176.094 0.064 0.000 1.047 106 V CA 2.260 64.596 62.300 0.060 0.000 1.015 106 V CB -1.134 30.714 31.823 0.041 0.000 0.642 106 V HN 0.581 nan 8.190 nan 0.000 0.446 107 E N -0.170 120.076 120.200 0.076 0.000 2.152 107 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 107 E C 2.157 178.799 176.600 0.069 0.000 0.983 107 E CA 1.347 57.783 56.400 0.059 0.000 0.818 107 E CB -0.724 29.010 29.700 0.056 0.000 0.758 107 E HN 0.572 nan 8.360 nan 0.000 0.467 108 F N 1.966 121.898 119.950 -0.029 0.000 2.075 108 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 108 F C 2.373 178.139 175.800 -0.057 0.000 1.113 108 F CA 1.602 59.572 58.000 -0.051 0.000 1.218 108 F CB -0.439 38.512 39.000 -0.081 0.000 0.984 108 F HN 0.014 nan 8.300 nan 0.000 0.472 109 C N 0.339 119.711 119.300 0.121 0.000 2.413 109 C HA -0.179 4.281 4.460 -0.000 0.000 0.276 109 C C 2.692 177.626 174.990 -0.095 0.000 1.248 109 C CA 1.526 60.548 59.018 0.006 0.000 1.742 109 C CB -1.147 26.634 27.740 0.070 0.000 2.017 109 C HN 0.622 nan 8.230 nan 0.000 0.481 110 E N 1.344 121.509 120.200 -0.058 0.000 2.047 110 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 110 E C 2.117 178.655 176.600 -0.104 0.000 0.987 110 E CA 1.789 58.150 56.400 -0.064 0.000 0.799 110 E CB -0.385 29.296 29.700 -0.031 0.000 0.752 110 E HN 0.501 nan 8.360 nan 0.000 0.449 111 A N 0.357 123.096 122.820 -0.135 0.000 1.933 111 A HA -0.153 4.166 4.320 -0.000 0.000 0.218 111 A C 2.164 179.615 177.584 -0.221 0.000 1.175 111 A CA 1.823 53.764 52.037 -0.159 0.000 0.628 111 A CB -0.444 18.464 19.000 -0.154 0.000 0.814 111 A HN 0.286 nan 8.150 nan 0.000 0.444 112 M N -0.577 118.814 119.600 -0.348 0.000 2.200 112 M HA -0.010 4.470 4.480 -0.000 0.000 0.265 112 M C 2.486 178.656 176.300 -0.216 0.000 1.066 112 M CA 1.436 56.521 55.300 -0.358 0.000 1.127 112 M CB -1.468 30.780 32.600 -0.587 0.000 1.379 112 M HN 0.476 nan 8.290 nan 0.000 0.420 113 A N 0.781 123.496 122.820 -0.175 0.000 1.898 113 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 113 A C 1.945 179.473 177.584 -0.093 0.000 1.181 113 A CA 1.566 53.533 52.037 -0.117 0.000 0.620 113 A CB -0.685 18.261 19.000 -0.090 0.000 0.819 113 A HN 0.457 nan 8.150 nan 0.000 0.442 114 N N 0.423 119.068 118.700 -0.092 0.000 2.381 114 N HA -0.023 4.716 4.740 -0.000 0.000 0.182 114 N C 1.448 176.916 175.510 -0.070 0.000 1.025 114 N CA 1.201 54.209 53.050 -0.070 0.000 0.888 114 N CB -0.395 38.055 38.487 -0.062 0.000 0.965 114 N HN 0.465 nan 8.380 nan 0.000 0.438 115 A N -0.290 122.475 122.820 -0.091 0.000 2.238 115 A HA 0.427 4.746 4.320 -0.000 0.000 0.208 115 A C 1.403 178.945 177.584 -0.071 0.000 1.177 115 A CA 0.690 52.678 52.037 -0.081 0.000 0.804 115 A CB -0.323 18.616 19.000 -0.101 0.000 0.823 115 A HN 0.290 nan 8.150 nan 0.000 0.482 116 G N -0.940 107.817 108.800 -0.072 0.000 2.141 116 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.231 116 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.231 116 G C 0.058 174.916 174.900 -0.070 0.000 0.984 116 G CA 0.321 45.387 45.100 -0.057 0.000 0.660 116 G HN 0.498 nan 8.290 nan 0.000 0.525 117 K N 0.996 121.336 120.400 -0.101 0.000 2.118 117 K HA 0.619 4.939 4.320 -0.000 0.000 0.264 117 K C 0.474 176.981 176.600 -0.154 0.000 1.000 117 K CA -0.007 56.204 56.287 -0.127 0.000 0.929 117 K CB 0.902 33.316 32.500 -0.143 0.000 1.021 117 K HN 0.062 nan 8.250 nan 0.000 0.463 118 T N 1.848 116.268 114.554 -0.223 0.000 2.729 118 T HA 0.283 4.632 4.350 -0.000 0.000 0.296 118 T C -0.564 174.004 174.700 -0.220 0.000 0.928 118 T CA -0.616 61.325 62.100 -0.266 0.000 1.045 118 T CB 0.266 68.830 68.868 -0.507 0.000 0.902 118 T HN 0.129 nan 8.240 nan 0.000 0.500 119 V N 6.012 125.843 119.914 -0.138 0.000 2.384 119 V HA 0.499 4.618 4.120 -0.000 0.000 0.287 119 V C -0.045 176.017 176.094 -0.053 0.000 1.020 119 V CA -0.828 61.424 62.300 -0.079 0.000 0.850 119 V CB 1.163 32.958 31.823 -0.047 0.000 0.987 119 V HN 0.777 nan 8.190 nan 0.000 0.436 120 I N 5.062 125.610 120.570 -0.038 0.000 2.406 120 I HA 0.584 4.754 4.170 -0.000 0.000 0.290 120 I C -0.779 175.336 176.117 -0.003 0.000 0.999 120 I CA -0.870 60.422 61.300 -0.015 0.000 1.124 120 I CB 2.073 40.072 38.000 -0.002 0.000 1.289 120 I HN 0.263 nan 8.210 nan 0.000 0.441 121 V N 5.093 125.005 119.914 -0.003 0.000 2.444 121 V HA 0.606 4.725 4.120 -0.000 0.000 0.294 121 V C 0.204 176.290 176.094 -0.015 0.000 1.022 121 V CA -0.616 61.681 62.300 -0.005 0.000 0.850 121 V CB 1.634 33.455 31.823 -0.004 0.000 0.992 121 V HN 0.838 nan 8.190 nan 0.000 0.426 122 A N 4.028 126.838 122.820 -0.016 0.000 2.274 122 A HA 0.956 5.275 4.320 -0.000 0.000 0.309 122 A C 0.124 177.669 177.584 -0.066 0.000 1.226 122 A CA 0.107 52.124 52.037 -0.034 0.000 0.853 122 A CB 0.849 19.835 19.000 -0.023 0.000 1.146 122 A HN 1.629 nan 8.150 nan 0.000 0.518 123 A N 2.201 124.961 122.820 -0.099 0.000 2.589 123 A HA 0.585 4.905 4.320 -0.000 0.000 0.296 123 A C -1.259 176.213 177.584 -0.187 0.000 1.062 123 A CA -0.621 51.311 52.037 -0.175 0.000 0.686 123 A CB 0.595 19.493 19.000 -0.170 0.000 1.282 123 A HN 0.778 nan 8.150 nan 0.000 0.404 124 L N 2.558 123.608 121.223 -0.288 0.000 2.455 124 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 124 L C 1.514 178.309 176.870 -0.125 0.000 1.174 124 L CA 0.644 55.356 54.840 -0.214 0.000 0.869 124 L CB 0.249 42.136 42.059 -0.286 0.000 1.130 124 L HN 0.873 nan 8.230 nan 0.000 0.474 125 D N 1.178 121.553 120.400 -0.041 0.000 2.234 125 D HA 0.015 4.654 4.640 -0.000 0.000 0.205 125 D C 0.676 177.014 176.300 0.063 0.000 0.962 125 D CA 0.598 54.599 54.000 0.002 0.000 0.855 125 D CB 0.401 41.199 40.800 -0.004 0.000 0.951 125 D HN 0.489 nan 8.370 nan 0.000 0.500 126 G N 0.195 109.052 108.800 0.097 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 -0.099 174.899 174.900 0.164 0.000 1.314 126 G CA -0.279 44.877 45.100 0.094 0.000 0.975 126 G HN 0.165 nan 8.290 nan 0.000 0.485 127 T N -1.318 113.219 114.554 -0.028 0.000 2.729 127 T HA 0.277 4.627 4.350 -0.000 0.000 0.298 127 T C 1.549 176.279 174.700 0.050 0.000 1.013 127 T CA 0.280 62.301 62.100 -0.132 0.000 0.957 127 T CB 0.379 68.987 68.868 -0.433 0.000 1.130 127 T HN 0.950 nan 8.240 nan 0.000 0.526 128 F N -0.338 119.649 119.950 0.062 0.000 2.408 128 F HA 0.062 4.589 4.527 0.000 0.000 0.300 128 F C 2.171 178.082 175.800 0.185 0.000 1.090 128 F CA 0.517 58.632 58.000 0.190 0.000 1.427 128 F CB -0.823 38.323 39.000 0.244 0.000 1.070 128 F HN 0.457 nan 8.300 nan 0.000 0.549 129 Q N 0.606 119.982 119.800 -0.707 0.000 2.360 129 Q HA 0.164 4.504 4.340 -0.000 0.000 0.202 129 Q C 0.035 175.871 176.000 -0.274 0.000 0.915 129 Q CA -0.151 55.331 55.803 -0.534 0.000 0.943 129 Q CB 0.034 28.334 28.738 -0.730 0.000 1.064 129 Q HN 0.432 nan 8.270 nan 0.000 0.511 130 R N 0.577 120.930 120.500 -0.246 0.000 3.525 130 R HA -0.177 4.163 4.340 -0.000 0.000 0.276 130 R C -0.760 175.431 176.300 -0.182 0.000 1.116 130 R CA 0.775 56.723 56.100 -0.253 0.000 0.745 130 R CB -1.674 28.318 30.300 -0.513 0.000 1.185 130 R HN 0.159 nan 8.270 nan 0.000 0.454 131 K N 0.366 120.658 120.400 -0.179 0.000 2.166 131 K HA 0.419 4.739 4.320 -0.000 0.000 0.245 131 K C -2.410 174.130 176.600 -0.100 0.000 0.967 131 K CA -2.241 53.961 56.287 -0.141 0.000 0.863 131 K CB 1.114 33.510 32.500 -0.174 0.000 1.107 131 K HN -0.246 nan 8.250 nan 0.000 0.436 132 P HA -0.106 nan 4.420 nan 0.000 0.264 132 P C -1.047 176.252 177.300 -0.002 0.000 1.183 132 P CA 0.466 63.558 63.100 -0.013 0.000 0.763 132 P CB 0.199 31.892 31.700 -0.011 0.000 0.807 133 F N 3.618 123.510 119.950 -0.097 0.000 2.368 133 F HA 0.380 4.907 4.527 -0.001 0.000 0.362 133 F C 1.454 177.173 175.800 -0.135 0.000 1.137 133 F CA 0.369 58.288 58.000 -0.134 0.000 1.161 133 F CB -0.021 38.857 39.000 -0.203 0.000 1.265 133 F HN 0.638 nan 8.300 nan 0.000 0.530 134 G N 3.712 112.642 108.800 0.216 0.000 2.634 134 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.309 134 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.309 134 G C 0.759 175.701 174.900 0.070 0.000 1.265 134 G CA 0.271 45.450 45.100 0.132 0.000 0.998 134 G HN 1.174 nan 8.290 nan 0.000 0.551 135 A N -1.014 121.838 122.820 0.052 0.000 2.345 135 A HA 0.572 4.892 4.320 -0.000 0.000 0.225 135 A C 2.115 179.712 177.584 0.022 0.000 1.243 135 A CA 1.247 53.305 52.037 0.035 0.000 0.875 135 A CB -0.077 18.947 19.000 0.040 0.000 0.929 135 A HN 1.236 nan 8.150 nan 0.000 0.502 136 I N 0.020 120.597 120.570 0.011 0.000 2.248 136 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 136 I C 1.967 178.081 176.117 -0.005 0.000 1.107 136 I CA 1.535 62.827 61.300 -0.013 0.000 1.373 136 I CB -0.113 37.852 38.000 -0.057 0.000 1.055 136 I HN 0.405 nan 8.210 nan 0.000 0.418 137 L N 0.117 121.342 121.223 0.004 0.000 2.376 137 L HA -0.117 4.222 4.340 -0.000 0.000 0.219 137 L C 1.855 178.727 176.870 0.003 0.000 1.133 137 L CA 0.471 55.312 54.840 0.002 0.000 0.816 137 L CB -0.885 41.176 42.059 0.003 0.000 0.933 137 L HN 0.273 nan 8.230 nan 0.000 0.449 138 N N 0.402 119.107 118.700 0.007 0.000 2.443 138 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 138 N C 1.857 177.371 175.510 0.007 0.000 1.037 138 N CA 0.972 54.028 53.050 0.008 0.000 0.896 138 N CB -0.093 38.403 38.487 0.014 0.000 0.959 138 N HN 0.387 nan 8.380 nan 0.000 0.442 139 L N 0.103 121.330 121.223 0.006 0.000 2.201 139 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 139 L C 2.019 178.888 176.870 -0.001 0.000 1.105 139 L CA 0.461 55.303 54.840 0.004 0.000 0.775 139 L CB -0.221 41.840 42.059 0.003 0.000 0.913 139 L HN -0.031 nan 8.230 nan 0.000 0.440 140 V N 0.562 120.475 119.914 -0.002 0.000 2.255 140 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 140 V C -0.159 175.933 176.094 -0.004 0.000 1.051 140 V CA 1.982 64.280 62.300 -0.004 0.000 1.018 140 V CB -1.620 30.200 31.823 -0.004 0.000 0.641 140 V HN 0.381 nan 8.190 nan 0.000 0.445 141 P HA -0.056 nan 4.420 nan 0.000 0.225 141 P C 1.507 178.804 177.300 -0.004 0.000 1.148 141 P CA 1.150 64.248 63.100 -0.003 0.000 0.779 141 P CB -0.047 31.652 31.700 -0.002 0.000 0.780 142 L N -2.349 118.871 121.223 -0.005 0.000 2.529 142 L HA 0.212 4.552 4.340 -0.000 0.000 0.223 142 L C 1.064 177.928 176.870 -0.010 0.000 1.113 142 L CA -0.293 54.542 54.840 -0.008 0.000 0.861 142 L CB -0.320 41.735 42.059 -0.007 0.000 1.012 142 L HN -0.131 nan 8.230 nan 0.000 0.461 143 A N 0.413 123.228 122.820 -0.008 0.000 2.305 143 A HA 0.355 4.674 4.320 -0.000 0.000 0.322 143 A C 1.025 178.604 177.584 -0.008 0.000 1.187 143 A CA -0.572 51.459 52.037 -0.010 0.000 0.825 143 A CB 0.646 19.641 19.000 -0.008 0.000 1.164 143 A HN 0.234 nan 8.150 nan 0.000 0.498 144 E N 1.176 121.371 120.200 -0.009 0.000 2.299 144 E HA 0.009 4.359 4.350 -0.000 0.000 0.193 144 E C 0.442 177.041 176.600 -0.002 0.000 0.998 144 E CA 0.871 57.268 56.400 -0.005 0.000 0.851 144 E CB 0.016 29.713 29.700 -0.005 0.000 0.795 144 E HN 0.377 nan 8.360 nan 0.000 0.492 145 S N 0.489 116.187 115.700 -0.002 0.000 2.594 145 S HA 0.503 4.973 4.470 -0.000 0.000 0.296 145 S C -1.112 173.486 174.600 -0.003 0.000 1.124 145 S CA -0.656 57.543 58.200 -0.001 0.000 1.011 145 S CB 1.497 64.700 63.200 0.005 0.000 1.016 145 S HN -0.006 nan 8.310 nan 0.000 0.485 146 V N 4.920 124.831 119.914 -0.004 0.000 2.623 146 V HA 0.739 4.859 4.120 -0.000 0.000 0.304 146 V C -0.653 175.436 176.094 -0.008 0.000 1.054 146 V CA -0.663 61.632 62.300 -0.007 0.000 0.882 146 V CB 1.663 33.481 31.823 -0.008 0.000 1.002 146 V HN 0.710 nan 8.190 nan 0.000 0.424 147 V N 4.310 124.217 119.914 -0.011 0.000 2.925 147 V HA 0.658 4.778 4.120 -0.000 0.000 0.311 147 V C -0.817 175.266 176.094 -0.019 0.000 1.104 147 V CA -0.761 61.532 62.300 -0.013 0.000 0.954 147 V CB 2.365 34.182 31.823 -0.011 0.000 1.022 147 V HN 0.925 nan 8.190 nan 0.000 0.427 148 K N 5.695 126.082 120.400 -0.022 0.000 2.425 148 K HA 0.617 4.937 4.320 -0.000 0.000 0.259 148 K C -0.917 175.662 176.600 -0.034 0.000 0.978 148 K CA -0.566 55.702 56.287 -0.032 0.000 0.883 148 K CB 1.098 33.577 32.500 -0.036 0.000 1.110 148 K HN 0.682 nan 8.250 nan 0.000 0.436 149 L N 1.891 123.093 121.223 -0.035 0.000 2.475 149 L HA 0.336 4.676 4.340 -0.000 0.000 0.253 149 L C 0.535 177.381 176.870 -0.039 0.000 1.198 149 L CA -0.494 54.328 54.840 -0.029 0.000 0.814 149 L CB 1.275 43.322 42.059 -0.020 0.000 1.134 149 L HN 0.613 nan 8.230 nan 0.000 0.478 150 T N -0.017 114.522 114.554 -0.026 0.000 2.887 150 T HA 0.683 5.033 4.350 -0.000 0.000 0.288 150 T C -0.411 174.290 174.700 0.003 0.000 1.021 150 T CA -0.376 61.707 62.100 -0.029 0.000 1.000 150 T CB 1.907 70.759 68.868 -0.026 0.000 1.034 150 T HN 0.696 nan 8.240 nan 0.000 0.467 151 A N 2.116 124.944 122.820 0.013 0.000 2.312 151 A HA 0.881 5.201 4.320 -0.000 0.000 0.310 151 A C -0.655 176.963 177.584 0.056 0.000 1.139 151 A CA -0.579 51.497 52.037 0.064 0.000 0.886 151 A CB 0.812 19.888 19.000 0.126 0.000 1.350 151 A HN 0.629 nan 8.150 nan 0.000 0.479 152 V N 0.026 119.986 119.914 0.077 0.000 2.481 152 V HA 0.246 4.365 4.120 -0.000 0.000 0.286 152 V C 0.460 176.591 176.094 0.062 0.000 1.042 152 V CA -0.699 61.648 62.300 0.077 0.000 0.928 152 V CB 0.988 32.871 31.823 0.100 0.000 0.986 152 V HN 0.938 nan 8.190 nan 0.000 0.462 153 C N 6.481 125.803 119.300 0.037 0.000 2.651 153 C HA 0.161 4.621 4.460 -0.000 0.000 0.410 153 C C 1.791 176.684 174.990 -0.162 0.000 1.372 153 C CA -0.084 58.914 59.018 -0.033 0.000 1.707 153 C CB -0.971 26.739 27.740 -0.049 0.000 2.501 153 C HN 0.976 nan 8.230 nan 0.000 0.598 154 M N 3.210 122.687 119.600 -0.205 0.000 2.619 154 M HA -0.000 4.480 4.480 -0.000 0.000 0.251 154 M C 1.703 177.642 176.300 -0.602 0.000 1.106 154 M CA 1.422 56.498 55.300 -0.372 0.000 1.086 154 M CB -0.048 32.225 32.600 -0.546 0.000 1.465 154 M HN 0.787 nan 8.290 nan 0.000 0.506 155 E N -1.381 118.494 120.200 -0.541 0.000 2.399 155 E HA -0.006 4.344 4.350 -0.000 0.000 0.205 155 E C 1.539 177.766 176.600 -0.621 0.000 0.906 155 E CA 0.501 56.614 56.400 -0.479 0.000 0.998 155 E CB 0.645 30.247 29.700 -0.164 0.000 1.002 155 E HN 0.660 nan 8.360 nan 0.000 0.501 156 C N -1.831 117.096 119.300 -0.621 0.000 3.882 156 C HA 0.401 4.861 4.460 -0.000 0.000 0.340 156 C C 0.649 175.495 174.990 -0.241 0.000 1.563 156 C CA -0.512 58.270 59.018 -0.394 0.000 1.870 156 C CB -0.885 26.784 27.740 -0.118 0.000 2.795 156 C HN 0.507 nan 8.230 nan 0.000 0.692 157 F N 0.458 120.407 119.950 -0.001 0.000 2.794 157 F HA -0.198 4.329 4.527 -0.000 0.000 0.335 157 F C 1.140 176.942 175.800 0.003 0.000 0.653 157 F CA 0.990 58.985 58.000 -0.008 0.000 1.266 157 F CB -1.959 37.032 39.000 -0.014 0.000 1.666 157 F HN 0.361 nan 8.300 nan 0.000 0.314 158 R N 1.011 121.572 120.500 0.101 0.000 2.745 158 R HA 0.332 4.672 4.340 -0.000 0.000 0.251 158 R C 0.608 176.941 176.300 0.055 0.000 1.257 158 R CA -0.644 55.500 56.100 0.074 0.000 1.102 158 R CB 0.243 30.575 30.300 0.055 0.000 1.151 158 R HN 0.218 nan 8.270 nan 0.000 0.571 159 E N 0.051 120.273 120.200 0.036 0.000 2.338 159 E HA 0.231 4.581 4.350 -0.000 0.000 0.272 159 E C -0.949 175.648 176.600 -0.006 0.000 1.029 159 E CA -0.238 56.171 56.400 0.015 0.000 0.872 159 E CB 1.357 31.057 29.700 0.001 0.000 1.015 159 E HN 0.455 nan 8.360 nan 0.000 0.417 160 A N 1.787 124.595 122.820 -0.020 0.000 2.318 160 A HA 0.588 4.908 4.320 -0.000 0.000 0.324 160 A C 0.193 177.675 177.584 -0.170 0.000 1.170 160 A CA -0.295 51.712 52.037 -0.049 0.000 0.810 160 A CB 1.430 20.450 19.000 0.033 0.000 1.198 160 A HN 0.666 nan 8.150 nan 0.000 0.484 161 A N 1.751 124.307 122.820 -0.440 0.000 2.419 161 A HA 0.589 4.909 4.320 -0.000 0.000 0.233 161 A C -0.092 177.011 177.584 -0.802 0.000 1.217 161 A CA 0.292 51.888 52.037 -0.735 0.000 0.944 161 A CB 0.162 18.515 19.000 -1.078 0.000 1.025 161 A HN 0.754 nan 8.150 nan 0.000 0.524 162 Y N -1.221 119.090 120.300 0.018 0.000 2.605 162 Y HA 0.613 5.163 4.550 -0.001 0.000 0.343 162 Y C 0.048 176.019 175.900 0.120 0.000 1.036 162 Y CA -1.120 56.983 58.100 0.005 0.000 1.065 162 Y CB 1.851 40.240 38.460 -0.117 0.000 1.288 162 Y HN -0.076 nan 8.280 nan 0.000 0.481 163 S N 1.422 117.314 115.700 0.319 0.000 2.474 163 S HA 0.357 4.827 4.470 -0.000 0.000 0.321 163 S C -0.866 174.021 174.600 0.478 0.000 1.080 163 S CA -0.985 57.418 58.200 0.338 0.000 1.106 163 S CB 0.859 64.162 63.200 0.171 0.000 0.984 163 S HN 0.490 nan 8.310 nan 0.000 0.464 164 K N 2.832 123.520 120.400 0.481 0.000 2.265 164 K HA 0.323 4.643 4.320 -0.000 0.000 0.267 164 K C -0.092 176.690 176.600 0.303 0.000 0.994 164 K CA -0.733 55.775 56.287 0.368 0.000 0.860 164 K CB 0.844 33.469 32.500 0.210 0.000 1.099 164 K HN 0.539 nan 8.250 nan 0.000 0.448 165 R N 4.838 125.485 120.500 0.245 0.000 2.442 165 R HA 0.082 4.422 4.340 -0.000 0.000 0.291 165 R C 0.455 176.642 176.300 -0.189 0.000 1.069 165 R CA -0.003 56.033 56.100 -0.107 0.000 1.022 165 R CB 0.447 30.611 30.300 -0.228 0.000 0.976 165 R HN 0.811 nan 8.270 nan 0.000 0.443 166 L N 3.192 124.230 121.223 -0.309 0.000 2.162 166 L HA 0.177 4.517 4.340 -0.000 0.000 0.205 166 L C 1.516 178.260 176.870 -0.211 0.000 1.086 166 L CA 0.782 55.463 54.840 -0.265 0.000 0.778 166 L CB -0.299 41.574 42.059 -0.310 0.000 0.928 166 L HN 0.811 nan 8.230 nan 0.000 0.446 167 G N -0.622 108.035 108.800 -0.239 0.000 2.574 167 G HA2 0.256 4.215 3.960 -0.000 0.000 0.248 167 G HA3 0.256 4.215 3.960 -0.000 0.000 0.248 167 G C 0.780 175.581 174.900 -0.165 0.000 1.422 167 G CA 0.542 45.532 45.100 -0.183 0.000 1.051 167 G HN 0.174 nan 8.290 nan 0.000 0.560 168 T N -1.728 112.745 114.554 -0.136 0.000 3.054 168 T HA 0.174 4.523 4.350 -0.000 0.000 0.255 168 T C 0.645 175.277 174.700 -0.113 0.000 1.035 168 T CA 0.132 62.172 62.100 -0.101 0.000 0.941 168 T CB -0.088 68.741 68.868 -0.065 0.000 1.026 168 T HN 0.574 nan 8.240 nan 0.000 0.533 169 E N 1.901 122.002 120.200 -0.165 0.000 2.442 169 E HA 0.074 4.424 4.350 -0.000 0.000 0.262 169 E C -0.118 176.361 176.600 -0.200 0.000 1.004 169 E CA 0.066 56.367 56.400 -0.166 0.000 0.928 169 E CB 1.131 30.724 29.700 -0.179 0.000 0.937 169 E HN 0.389 nan 8.360 nan 0.000 0.446 170 K N 0.527 120.875 120.400 -0.087 0.000 2.399 170 K HA 0.000 4.320 4.320 -0.000 0.000 0.196 170 K C 0.458 177.114 176.600 0.092 0.000 1.103 170 K CA -0.054 56.255 56.287 0.035 0.000 0.986 170 K CB 0.373 32.912 32.500 0.066 0.000 0.952 170 K HN 0.611 nan 8.250 nan 0.000 0.541 171 E N 1.874 122.086 120.200 0.020 0.000 2.392 171 E HA -0.013 4.336 4.350 -0.000 0.000 0.264 171 E C 0.988 177.643 176.600 0.092 0.000 1.024 171 E CA -0.025 56.411 56.400 0.061 0.000 0.903 171 E CB 1.348 31.071 29.700 0.038 0.000 0.963 171 E HN -0.241 nan 8.360 nan 0.000 0.432 172 V N 2.447 122.453 119.914 0.153 0.000 2.255 172 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 172 V C 1.483 177.695 176.094 0.197 0.000 1.051 172 V CA 2.272 64.674 62.300 0.169 0.000 1.018 172 V CB -0.673 31.140 31.823 -0.017 0.000 0.641 172 V HN 0.836 nan 8.190 nan 0.000 0.445 173 E N 0.718 121.063 120.200 0.241 0.000 2.003 173 E HA 0.295 4.645 4.350 -0.000 0.000 0.279 173 E C -1.361 175.358 176.600 0.198 0.000 1.132 173 E CA -0.119 56.490 56.400 0.349 0.000 0.888 173 E CB 0.564 30.461 29.700 0.329 0.000 1.056 173 E HN 0.268 nan 8.360 nan 0.000 0.399 174 V N 6.887 126.945 119.914 0.241 0.000 2.419 174 V HA 0.207 4.327 4.120 -0.000 0.000 0.287 174 V C -0.068 176.179 176.094 0.255 0.000 1.017 174 V CA -0.930 61.467 62.300 0.161 0.000 0.844 174 V CB 1.104 32.959 31.823 0.054 0.000 1.011 174 V HN 0.671 nan 8.190 nan 0.000 0.429 175 I N 4.131 124.790 120.570 0.149 0.000 2.618 175 I HA 0.581 4.751 4.170 -0.000 0.000 0.284 175 I C 0.956 177.190 176.117 0.196 0.000 1.146 175 I CA 0.965 62.352 61.300 0.145 0.000 1.425 175 I CB 0.545 38.563 38.000 0.030 0.000 1.383 175 I HN 0.805 nan 8.210 nan 0.000 0.562 176 G N 3.677 112.639 108.800 0.271 0.000 2.489 176 G HA2 0.556 4.515 3.960 -0.000 0.000 0.291 176 G HA3 0.556 4.515 3.960 -0.000 0.000 0.291 176 G C -0.582 174.517 174.900 0.331 0.000 1.487 176 G CA -0.135 45.140 45.100 0.292 0.000 0.795 176 G HN 0.837 nan 8.290 nan 0.000 0.513 177 G N -0.890 108.102 108.800 0.319 0.000 3.019 177 G HA2 0.647 4.607 3.960 -0.000 0.000 0.152 177 G HA3 0.647 4.607 3.960 -0.000 0.000 0.152 177 G C 1.449 176.696 174.900 0.578 0.000 1.320 177 G CA 0.666 46.007 45.100 0.402 0.000 1.013 177 G HN 1.611 nan 8.290 nan 0.000 0.593 178 A N 0.220 123.365 122.820 0.541 0.000 2.172 178 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 178 A C 1.863 179.591 177.584 0.240 0.000 1.154 178 A CA 2.033 54.277 52.037 0.345 0.000 0.701 178 A CB -0.570 18.418 19.000 -0.019 0.000 0.789 178 A HN 0.617 nan 8.150 nan 0.000 0.465 179 D N -0.172 120.343 120.400 0.192 0.000 2.219 179 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 179 D C 1.420 177.739 176.300 0.031 0.000 0.970 179 D CA 1.172 55.231 54.000 0.099 0.000 0.851 179 D CB -0.183 40.664 40.800 0.078 0.000 0.943 179 D HN 0.468 nan 8.370 nan 0.000 0.488 180 K N -1.362 119.073 120.400 0.059 0.000 2.391 180 K HA 0.123 4.443 4.320 -0.000 0.000 0.197 180 K C -0.311 176.055 176.600 -0.391 0.000 1.087 180 K CA 0.018 56.193 56.287 -0.186 0.000 1.012 180 K CB 1.116 33.478 32.500 -0.230 0.000 0.925 180 K HN 0.132 nan 8.250 nan 0.000 0.547 181 Y N -0.365 120.028 120.300 0.155 0.000 2.524 181 Y HA 0.343 4.892 4.550 -0.000 0.000 0.347 181 Y C -0.316 175.826 175.900 0.404 0.000 1.005 181 Y CA -1.256 56.981 58.100 0.228 0.000 1.025 181 Y CB 1.446 40.081 38.460 0.292 0.000 1.275 181 Y HN -0.072 nan 8.280 nan 0.000 0.460 182 H N 0.138 119.457 119.070 0.415 0.000 2.469 182 H HA 0.421 4.976 4.556 -0.000 0.000 0.342 182 H C -0.497 175.077 175.328 0.410 0.000 1.115 182 H CA -1.707 54.521 56.048 0.300 0.000 1.204 182 H CB 1.756 31.591 29.762 0.122 0.000 1.492 182 H HN 0.630 nan 8.280 nan 0.000 0.499 183 S N 1.807 117.840 115.700 0.554 0.000 2.564 183 S HA 0.457 4.927 4.470 -0.000 0.000 0.278 183 S C 0.221 174.965 174.600 0.240 0.000 1.333 183 S CA -0.556 57.892 58.200 0.414 0.000 1.048 183 S CB 0.760 64.220 63.200 0.433 0.000 0.900 183 S HN 0.325 nan 8.310 nan 0.000 0.505 184 V N 2.169 122.217 119.914 0.223 0.000 2.969 184 V HA 0.418 4.538 4.120 -0.000 0.000 0.304 184 V C 0.285 176.503 176.094 0.207 0.000 1.192 184 V CA -0.934 61.491 62.300 0.210 0.000 0.962 184 V CB 1.845 33.843 31.823 0.292 0.000 1.045 184 V HN 1.436 nan 8.190 nan 0.000 0.428 185 C N 4.006 123.407 119.300 0.168 0.000 2.480 185 C HA 0.513 4.972 4.460 -0.000 0.000 0.344 185 C C 2.017 177.225 174.990 0.364 0.000 1.380 185 C CA -0.049 59.084 59.018 0.192 0.000 2.386 185 C CB 0.369 28.179 27.740 0.116 0.000 2.210 185 C HN 1.079 nan 8.230 nan 0.000 0.640 186 R N -0.244 120.499 120.500 0.405 0.000 2.083 186 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 186 R C 2.084 178.580 176.300 0.327 0.000 1.137 186 R CA 1.939 58.258 56.100 0.364 0.000 0.951 186 R CB -0.436 30.069 30.300 0.340 0.000 0.851 186 R HN 0.872 nan 8.270 nan 0.000 0.434 187 L N -0.148 121.229 121.223 0.257 0.000 2.046 187 L HA -0.231 4.108 4.340 -0.000 0.000 0.208 187 L C 2.652 179.643 176.870 0.201 0.000 1.077 187 L CA 1.194 56.169 54.840 0.226 0.000 0.747 187 L CB -0.382 41.762 42.059 0.142 0.000 0.896 187 L HN 0.432 nan 8.230 nan 0.000 0.432 188 C N -1.573 117.823 119.300 0.160 0.000 2.446 188 C HA -0.160 4.300 4.460 -0.000 0.000 0.279 188 C C 2.662 177.715 174.990 0.105 0.000 1.366 188 C CA -0.108 58.976 59.018 0.110 0.000 1.763 188 C CB -0.866 26.917 27.740 0.072 0.000 1.929 188 C HN 0.497 nan 8.230 nan 0.000 0.509 189 Y N 0.438 120.734 120.300 -0.006 0.000 2.181 189 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 189 Y C 1.741 177.490 175.900 -0.251 0.000 1.146 189 Y CA 1.707 59.697 58.100 -0.184 0.000 1.164 189 Y CB -0.386 37.812 38.460 -0.436 0.000 0.982 189 Y HN 0.353 nan 8.280 nan 0.000 0.515 190 F N 0.424 120.430 119.950 0.093 0.000 2.732 190 F HA 0.145 4.671 4.527 -0.001 0.000 0.303 190 F C 1.202 176.989 175.800 -0.023 0.000 1.110 190 F CA -0.139 57.873 58.000 0.019 0.000 1.355 190 F CB -0.086 38.965 39.000 0.085 0.000 1.081 190 F HN -0.205 nan 8.300 nan 0.000 0.565 191 K N 0.000 120.460 120.400 0.100 0.000 2.780 191 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 191 K CA 0.000 56.322 56.287 0.058 0.000 0.838 191 K CB 0.000 32.525 32.500 0.042 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543