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 1w4r_1_C 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 0.000 176.275 176.300 -0.041 0.000 0.893 18 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 18 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 19 G N 2.067 110.836 108.800 -0.052 0.000 2.527 19 G HA2 0.440 4.400 3.960 -0.000 0.000 0.248 19 G HA3 0.440 4.400 3.960 -0.000 0.000 0.248 19 G C -0.488 174.371 174.900 -0.069 0.000 1.231 19 G CA 0.061 45.115 45.100 -0.078 0.000 0.838 19 G HN 0.498 nan 8.290 nan 0.000 0.570 20 Q N -0.840 118.909 119.800 -0.084 0.000 2.687 20 Q HA 0.584 4.923 4.340 -0.000 0.000 0.295 20 Q C -1.711 174.249 176.000 -0.067 0.000 0.920 20 Q CA -0.979 54.787 55.803 -0.062 0.000 0.766 20 Q CB 1.429 30.140 28.738 -0.044 0.000 1.467 20 Q HN 0.427 nan 8.270 nan 0.000 0.415 21 I N 1.223 121.766 120.570 -0.045 0.000 2.436 21 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 21 I C -0.897 175.206 176.117 -0.022 0.000 1.010 21 I CA -0.670 60.608 61.300 -0.036 0.000 1.098 21 I CB 2.138 40.122 38.000 -0.027 0.000 1.266 21 I HN 0.523 nan 8.210 nan 0.000 0.434 22 Q N 5.206 124.995 119.800 -0.018 0.000 2.337 22 Q HA 0.684 5.024 4.340 -0.000 0.000 0.266 22 Q C -1.316 174.680 176.000 -0.007 0.000 1.023 22 Q CA -0.854 54.946 55.803 -0.006 0.000 0.829 22 Q CB 3.437 32.179 28.738 0.008 0.000 1.306 22 Q HN 0.381 nan 8.270 nan 0.000 0.449 23 V N 3.589 123.498 119.914 -0.007 0.000 2.540 23 V HA 0.491 4.611 4.120 -0.000 0.000 0.302 23 V C -0.536 175.550 176.094 -0.013 0.000 1.035 23 V CA -0.621 61.671 62.300 -0.013 0.000 0.873 23 V CB 1.714 33.528 31.823 -0.015 0.000 0.992 23 V HN 0.678 nan 8.190 nan 0.000 0.428 24 I N 5.954 126.513 120.570 -0.018 0.000 2.405 24 I HA 0.408 4.578 4.170 -0.000 0.000 0.280 24 I C -0.320 175.777 176.117 -0.034 0.000 1.027 24 I CA -0.059 61.229 61.300 -0.020 0.000 1.161 24 I CB 0.961 38.953 38.000 -0.013 0.000 1.300 24 I HN 0.370 nan 8.210 nan 0.000 0.463 25 L N 5.042 126.244 121.223 -0.036 0.000 2.400 25 L HA 0.944 5.284 4.340 -0.000 0.000 0.264 25 L C 0.645 177.485 176.870 -0.050 0.000 1.061 25 L CA -0.553 54.259 54.840 -0.047 0.000 0.799 25 L CB 1.611 43.647 42.059 -0.039 0.000 1.240 25 L HN 0.713 nan 8.230 nan 0.000 0.461 26 G N 0.112 108.876 108.800 -0.060 0.000 2.336 26 G HA2 0.213 4.173 3.960 -0.000 0.000 0.300 26 G HA3 0.213 4.173 3.960 -0.000 0.000 0.300 26 G C -3.258 171.598 174.900 -0.073 0.000 1.375 26 G CA -0.725 44.335 45.100 -0.065 0.000 0.885 26 G HN 0.327 nan 8.290 nan 0.000 0.599 27 P HA 0.364 nan 4.420 nan 0.000 0.279 27 P C 0.374 177.599 177.300 -0.125 0.000 1.282 27 P CA -0.439 62.621 63.100 -0.067 0.000 0.788 27 P CB 0.603 32.282 31.700 -0.036 0.000 1.139 28 M N -0.706 118.758 119.600 -0.227 0.000 2.250 28 M HA 0.061 4.541 4.480 -0.000 0.000 0.325 28 M C 0.155 176.224 176.300 -0.385 0.000 1.084 28 M CA 0.814 55.787 55.300 -0.545 0.000 1.161 28 M CB -0.766 31.218 32.600 -1.028 0.000 1.481 28 M HN 0.324 nan 8.290 nan 0.000 0.449 29 F N -1.136 118.828 119.950 0.023 0.000 2.884 29 F HA -0.262 4.265 4.527 0.000 0.000 0.294 29 F C 1.434 177.245 175.800 0.019 0.000 0.723 29 F CA 0.841 58.861 58.000 0.033 0.000 1.294 29 F CB -2.802 36.230 39.000 0.052 0.000 1.551 29 F HN 0.696 nan 8.300 nan 0.000 0.363 30 S N -0.948 114.806 115.700 0.090 0.000 2.556 30 S HA 0.517 4.987 4.470 -0.000 0.000 0.216 30 S C 1.619 176.243 174.600 0.040 0.000 0.970 30 S CA 0.516 58.749 58.200 0.056 0.000 0.912 30 S CB 0.743 63.949 63.200 0.009 0.000 0.790 30 S HN 1.832 nan 8.310 nan 0.000 0.504 31 G N 2.070 110.897 108.800 0.046 0.000 2.182 31 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 31 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 31 G C 0.627 175.537 174.900 0.016 0.000 1.042 31 G CA 0.453 45.576 45.100 0.038 0.000 0.775 31 G HN 0.535 nan 8.290 nan 0.000 0.501 32 K N 0.133 120.532 120.400 -0.003 0.000 2.063 32 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 32 K C 2.637 179.237 176.600 0.000 0.000 1.048 32 K CA 1.713 57.993 56.287 -0.012 0.000 0.928 32 K CB -0.240 32.237 32.500 -0.037 0.000 0.713 32 K HN 0.366 nan 8.250 nan 0.000 0.442 33 S N 0.493 116.196 115.700 0.006 0.000 2.383 33 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 33 S C 2.014 176.630 174.600 0.026 0.000 1.026 33 S CA 1.544 59.755 58.200 0.019 0.000 0.981 33 S CB -0.277 62.938 63.200 0.026 0.000 0.818 33 S HN 0.337 nan 8.310 nan 0.000 0.472 34 T N 1.606 116.176 114.554 0.027 0.000 2.777 34 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 34 T C 1.883 176.599 174.700 0.025 0.000 1.040 34 T CA 1.509 63.627 62.100 0.029 0.000 1.141 34 T CB -0.301 68.586 68.868 0.031 0.000 0.868 34 T HN 0.374 nan 8.240 nan 0.000 0.444 35 E N 1.293 121.505 120.200 0.021 0.000 2.077 35 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 35 E C 2.041 178.657 176.600 0.026 0.000 0.989 35 E CA 0.756 57.167 56.400 0.019 0.000 0.800 35 E CB -0.686 29.022 29.700 0.013 0.000 0.746 35 E HN 0.384 nan 8.360 nan 0.000 0.452 36 L N -0.318 120.920 121.223 0.025 0.000 1.990 36 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 36 L C 2.060 178.957 176.870 0.044 0.000 1.072 36 L CA 1.645 56.504 54.840 0.032 0.000 0.755 36 L CB -0.275 41.799 42.059 0.025 0.000 0.889 36 L HN 0.302 nan 8.230 nan 0.000 0.432 37 M N -0.899 118.725 119.600 0.040 0.000 2.229 37 M HA -0.186 4.294 4.480 -0.000 0.000 0.264 37 M C 2.220 178.549 176.300 0.047 0.000 1.063 37 M CA 1.325 56.652 55.300 0.045 0.000 1.114 37 M CB -1.379 31.245 32.600 0.039 0.000 1.387 37 M HN 0.296 nan 8.290 nan 0.000 0.420 38 R N 0.438 120.960 120.500 0.037 0.000 2.083 38 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 38 R C 2.286 178.607 176.300 0.035 0.000 1.137 38 R CA 1.576 57.693 56.100 0.029 0.000 0.951 38 R CB -0.003 30.308 30.300 0.018 0.000 0.851 38 R HN 0.319 nan 8.270 nan 0.000 0.434 39 R N -0.330 120.202 120.500 0.054 0.000 2.075 39 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 39 R C 2.328 178.741 176.300 0.188 0.000 1.126 39 R CA 1.432 57.585 56.100 0.088 0.000 0.963 39 R CB -0.277 30.091 30.300 0.115 0.000 0.858 39 R HN 0.114 nan 8.270 nan 0.000 0.435 40 V N 1.264 121.281 119.914 0.171 0.000 2.343 40 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 40 V C 2.289 178.503 176.094 0.200 0.000 1.051 40 V CA 1.677 64.104 62.300 0.210 0.000 1.036 40 V CB -0.492 31.395 31.823 0.107 0.000 0.654 40 V HN 0.305 nan 8.190 nan 0.000 0.451 41 R N -0.210 120.358 120.500 0.115 0.000 2.152 41 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 41 R C 2.477 178.816 176.300 0.065 0.000 1.117 41 R CA 1.195 57.347 56.100 0.085 0.000 0.981 41 R CB -0.357 29.975 30.300 0.052 0.000 0.870 41 R HN 0.498 nan 8.270 nan 0.000 0.451 42 R N -0.218 120.288 120.500 0.011 0.000 2.081 42 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 42 R C 1.930 178.156 176.300 -0.124 0.000 1.131 42 R CA 1.538 57.572 56.100 -0.110 0.000 0.960 42 R CB -0.268 29.875 30.300 -0.262 0.000 0.856 42 R HN 0.156 nan 8.270 nan 0.000 0.436 43 F N 0.631 120.613 119.950 0.053 0.000 2.163 43 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 43 F C 2.730 178.648 175.800 0.197 0.000 1.094 43 F CA 1.202 59.276 58.000 0.122 0.000 1.290 43 F CB -0.427 38.548 39.000 -0.041 0.000 1.017 43 F HN 0.063 nan 8.300 nan 0.000 0.483 44 Q N 0.548 120.522 119.800 0.290 0.000 2.084 44 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 44 Q C 2.313 178.394 176.000 0.136 0.000 0.978 44 Q CA 1.608 57.529 55.803 0.197 0.000 0.844 44 Q CB -0.346 28.472 28.738 0.134 0.000 0.898 44 Q HN 0.528 nan 8.270 nan 0.000 0.426 45 I N 0.068 120.698 120.570 0.100 0.000 2.614 45 I HA -0.133 4.037 4.170 -0.000 0.000 0.258 45 I C 1.402 177.552 176.117 0.055 0.000 1.189 45 I CA 0.847 62.182 61.300 0.058 0.000 1.462 45 I CB 0.033 38.052 38.000 0.032 0.000 1.092 45 I HN 0.207 nan 8.210 nan 0.000 0.442 46 A N -0.240 122.637 122.820 0.094 0.000 2.337 46 A HA 0.080 4.399 4.320 -0.000 0.000 0.227 46 A C 0.925 178.521 177.584 0.020 0.000 1.259 46 A CA -0.025 52.056 52.037 0.074 0.000 0.870 46 A CB -0.095 18.984 19.000 0.132 0.000 0.927 46 A HN 0.596 nan 8.150 nan 0.000 0.497 47 Q N -2.435 117.392 119.800 0.044 0.000 2.493 47 Q HA -0.215 4.125 4.340 -0.000 0.000 0.260 47 Q C -1.112 174.858 176.000 -0.050 0.000 0.905 47 Q CA 0.796 56.593 55.803 -0.010 0.000 1.140 47 Q CB -2.700 26.001 28.738 -0.062 0.000 1.435 47 Q HN 0.736 nan 8.270 nan 0.000 0.581 48 Y N 1.250 121.603 120.300 0.087 0.000 2.346 48 Y HA 0.156 4.706 4.550 -0.000 0.000 0.330 48 Y C 1.341 177.270 175.900 0.049 0.000 1.178 48 Y CA 0.169 58.315 58.100 0.076 0.000 1.331 48 Y CB 0.669 39.203 38.460 0.122 0.000 1.253 48 Y HN -0.132 nan 8.280 nan 0.000 0.529 49 K N 2.907 123.424 120.400 0.195 0.000 2.379 49 K HA 0.294 4.614 4.320 -0.000 0.000 0.284 49 K C -1.011 175.648 176.600 0.098 0.000 1.044 49 K CA -0.136 56.219 56.287 0.114 0.000 0.974 49 K CB 0.172 32.715 32.500 0.072 0.000 0.962 49 K HN 0.529 nan 8.250 nan 0.000 0.474 50 C N 3.425 122.769 119.300 0.074 0.000 2.561 50 C HA 0.574 5.034 4.460 -0.000 0.000 0.319 50 C C -0.826 174.182 174.990 0.031 0.000 1.198 50 C CA -1.032 58.011 59.018 0.043 0.000 1.665 50 C CB 0.841 28.620 27.740 0.065 0.000 2.258 50 C HN 0.701 nan 8.230 nan 0.000 0.493 51 L N 3.039 124.271 121.223 0.016 0.000 2.385 51 L HA 0.857 5.197 4.340 -0.000 0.000 0.273 51 L C -0.889 175.989 176.870 0.014 0.000 0.990 51 L CA -0.111 54.741 54.840 0.019 0.000 0.821 51 L CB 1.719 43.792 42.059 0.023 0.000 1.279 51 L HN 0.543 nan 8.230 nan 0.000 0.412 52 V N 5.968 125.893 119.914 0.018 0.000 2.513 52 V HA 0.566 4.686 4.120 -0.000 0.000 0.299 52 V C -0.104 175.997 176.094 0.012 0.000 1.035 52 V CA -0.457 61.852 62.300 0.016 0.000 0.889 52 V CB 1.751 33.591 31.823 0.028 0.000 0.988 52 V HN 0.636 nan 8.190 nan 0.000 0.440 53 I N 4.703 125.272 120.570 -0.003 0.000 2.433 53 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 53 I C -0.514 175.657 176.117 0.089 0.000 1.001 53 I CA -0.696 60.602 61.300 -0.005 0.000 1.119 53 I CB 2.026 39.935 38.000 -0.153 0.000 1.289 53 I HN 0.702 nan 8.210 nan 0.000 0.438 54 K N 5.026 125.525 120.400 0.166 0.000 2.328 54 K HA 0.438 4.758 4.320 -0.000 0.000 0.246 54 K C -0.955 175.864 176.600 0.366 0.000 0.955 54 K CA -0.838 55.596 56.287 0.245 0.000 0.817 54 K CB 1.032 33.612 32.500 0.134 0.000 1.208 54 K HN 0.326 nan 8.250 nan 0.000 0.432 55 Y N 1.996 122.392 120.300 0.161 0.000 2.569 55 Y HA 0.229 4.779 4.550 -0.000 0.000 0.332 55 Y C 1.239 177.075 175.900 -0.108 0.000 1.120 55 Y CA -0.101 57.925 58.100 -0.124 0.000 1.416 55 Y CB 0.590 38.877 38.460 -0.289 0.000 1.210 55 Y HN 0.878 nan 8.280 nan 0.000 0.528 56 A N 6.042 128.580 122.820 -0.470 0.000 1.969 56 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 56 A C 1.963 179.223 177.584 -0.540 0.000 1.169 56 A CA 1.367 53.174 52.037 -0.384 0.000 0.635 56 A CB -0.277 18.570 19.000 -0.255 0.000 0.810 56 A HN 0.830 nan 8.150 nan 0.000 0.445 57 K N -0.218 119.561 120.400 -1.036 0.000 2.486 57 K HA -0.027 4.293 4.320 -0.000 0.000 0.194 57 K C -0.237 176.086 176.600 -0.462 0.000 1.033 57 K CA 0.369 56.220 56.287 -0.728 0.000 1.004 57 K CB 0.088 32.112 32.500 -0.792 0.000 0.798 57 K HN 0.298 nan 8.250 nan 0.000 0.495 58 D N 1.135 121.300 120.400 -0.393 0.000 2.428 58 D HA 0.008 4.647 4.640 -0.000 0.000 0.221 58 D C 0.113 176.364 176.300 -0.082 0.000 1.123 58 D CA 0.250 54.175 54.000 -0.125 0.000 0.869 58 D CB 1.377 42.194 40.800 0.029 0.000 1.032 58 D HN -0.070 nan 8.370 nan 0.000 0.506 59 T N 2.429 116.944 114.554 -0.066 0.000 3.044 59 T HA 0.054 4.404 4.350 -0.000 0.000 0.260 59 T C 0.996 175.691 174.700 -0.008 0.000 1.019 59 T CA -0.332 61.742 62.100 -0.044 0.000 0.921 59 T CB 0.118 68.950 68.868 -0.060 0.000 1.053 59 T HN 0.463 nan 8.240 nan 0.000 0.533 76 L N 2.080 123.318 121.223 0.025 0.000 2.361 76 L HA 0.349 4.689 4.340 -0.000 0.000 0.278 76 L C -1.999 174.895 176.870 0.040 0.000 1.113 76 L CA -1.552 53.302 54.840 0.024 0.000 0.849 76 L CB 0.983 43.051 42.059 0.016 0.000 1.155 76 L HN 0.452 nan 8.230 nan 0.000 0.452 77 P HA 0.368 nan 4.420 nan 0.000 0.275 77 P C -1.107 176.233 177.300 0.066 0.000 1.228 77 P CA -0.307 62.819 63.100 0.044 0.000 0.786 77 P CB 1.582 33.279 31.700 -0.005 0.000 0.927 78 A N 1.317 124.218 122.820 0.135 0.000 2.608 78 A HA 0.484 4.804 4.320 -0.000 0.000 0.292 78 A C 0.127 177.874 177.584 0.271 0.000 1.066 78 A CA -0.421 51.735 52.037 0.197 0.000 0.676 78 A CB 0.420 19.550 19.000 0.217 0.000 1.277 78 A HN 0.478 nan 8.150 nan 0.000 0.413 79 C N -0.133 119.295 119.300 0.213 0.000 3.230 79 C HA 0.585 5.045 4.460 -0.000 0.000 0.300 79 C C -0.047 175.125 174.990 0.303 0.000 1.292 79 C CA 0.318 59.442 59.018 0.178 0.000 1.707 79 C CB -0.726 27.046 27.740 0.054 0.000 2.181 79 C HN 0.690 nan 8.230 nan 0.000 0.655 80 L N -0.121 121.303 121.223 0.335 0.000 2.505 80 L HA 0.440 4.780 4.340 -0.000 0.000 0.266 80 L C 0.332 177.262 176.870 0.099 0.000 0.954 80 L CA -0.235 54.759 54.840 0.257 0.000 0.852 80 L CB 0.996 43.137 42.059 0.137 0.000 1.282 80 L HN 0.061 nan 8.230 nan 0.000 0.403 81 L N 3.241 124.403 121.223 -0.103 0.000 2.201 81 L HA -0.004 4.336 4.340 -0.000 0.000 0.212 81 L C 2.325 179.055 176.870 -0.233 0.000 1.105 81 L CA 0.932 55.444 54.840 -0.548 0.000 0.775 81 L CB -0.407 40.921 42.059 -1.218 0.000 0.913 81 L HN 0.762 nan 8.230 nan 0.000 0.440 82 R N 0.473 120.971 120.500 -0.004 0.000 2.139 82 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 82 R C 1.520 177.860 176.300 0.068 0.000 1.145 82 R CA 1.773 57.932 56.100 0.098 0.000 0.976 82 R CB -0.146 30.208 30.300 0.089 0.000 0.866 82 R HN 0.366 nan 8.270 nan 0.000 0.449 83 D N -0.324 120.096 120.400 0.034 0.000 2.264 83 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 83 D C 1.399 177.716 176.300 0.027 0.000 0.966 83 D CA 1.208 55.228 54.000 0.034 0.000 0.864 83 D CB 0.320 41.142 40.800 0.036 0.000 0.933 83 D HN 0.323 nan 8.370 nan 0.000 0.499 84 V N -3.078 116.841 119.914 0.009 0.000 3.276 84 V HA 0.533 4.653 4.120 -0.000 0.000 0.319 84 V C 1.760 177.918 176.094 0.106 0.000 1.427 84 V CA 0.198 62.512 62.300 0.024 0.000 1.102 84 V CB 0.184 31.988 31.823 -0.031 0.000 1.020 84 V HN -0.025 nan 8.190 nan 0.000 0.456 85 A N 0.477 123.397 122.820 0.168 0.000 1.972 85 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 85 A C 2.136 179.787 177.584 0.112 0.000 1.169 85 A CA 2.265 54.451 52.037 0.249 0.000 0.635 85 A CB -0.367 18.762 19.000 0.214 0.000 0.810 85 A HN 0.587 nan 8.150 nan 0.000 0.446 86 Q N 0.384 120.228 119.800 0.073 0.000 2.046 86 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 86 Q C 1.868 177.889 176.000 0.036 0.000 0.975 86 Q CA 2.163 57.990 55.803 0.041 0.000 0.836 86 Q CB -0.385 28.372 28.738 0.032 0.000 0.896 86 Q HN 0.760 nan 8.270 nan 0.000 0.428 87 E N -0.303 119.923 120.200 0.044 0.000 2.153 87 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 87 E C 1.802 178.427 176.600 0.042 0.000 0.988 87 E CA 0.987 57.409 56.400 0.037 0.000 0.811 87 E CB -0.215 29.505 29.700 0.034 0.000 0.746 87 E HN 0.452 nan 8.360 nan 0.000 0.466 88 A N 1.513 124.375 122.820 0.070 0.000 1.968 88 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 88 A C 2.220 179.805 177.584 0.001 0.000 1.169 88 A CA 0.606 52.685 52.037 0.070 0.000 0.638 88 A CB -0.531 18.588 19.000 0.198 0.000 0.812 88 A HN 0.126 nan 8.150 nan 0.000 0.446 89 L N -0.680 120.538 121.223 -0.009 0.000 2.187 89 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 89 L C 2.412 179.270 176.870 -0.019 0.000 1.100 89 L CA 1.021 55.842 54.840 -0.032 0.000 0.765 89 L CB -0.334 41.711 42.059 -0.024 0.000 0.904 89 L HN 0.517 nan 8.230 nan 0.000 0.437 90 G N -0.937 107.862 108.800 -0.002 0.000 3.042 90 G HA2 0.213 4.173 3.960 -0.000 0.000 0.212 90 G HA3 0.213 4.173 3.960 -0.000 0.000 0.212 90 G C 0.362 175.267 174.900 0.009 0.000 1.166 90 G CA 0.545 45.647 45.100 0.004 0.000 0.767 90 G HN 0.195 nan 8.290 nan 0.000 0.546 91 V N -3.873 116.043 119.914 0.004 0.000 3.113 91 V HA 0.877 4.997 4.120 -0.000 0.000 0.316 91 V C 0.860 176.951 176.094 -0.006 0.000 1.125 91 V CA -0.213 62.094 62.300 0.011 0.000 1.026 91 V CB 1.496 33.326 31.823 0.011 0.000 1.080 91 V HN 0.068 nan 8.190 nan 0.000 0.444 92 A N 1.429 124.256 122.820 0.011 0.000 1.997 92 A HA 0.581 4.901 4.320 -0.000 0.000 0.212 92 A C 0.743 178.211 177.584 -0.194 0.000 1.178 92 A CA 0.870 52.888 52.037 -0.031 0.000 0.698 92 A CB -0.015 19.070 19.000 0.142 0.000 0.842 92 A HN 1.104 nan 8.150 nan 0.000 0.458 93 V N 1.041 120.838 119.914 -0.194 0.000 2.483 93 V HA 0.446 4.566 4.120 -0.000 0.000 0.297 93 V C -1.084 174.925 176.094 -0.142 0.000 1.027 93 V CA -0.305 61.817 62.300 -0.297 0.000 0.855 93 V CB 1.451 33.000 31.823 -0.457 0.000 0.995 93 V HN 0.328 nan 8.190 nan 0.000 0.424 94 I N 3.872 124.371 120.570 -0.118 0.000 2.389 94 I HA 0.650 4.820 4.170 -0.000 0.000 0.288 94 I C 0.746 176.843 176.117 -0.033 0.000 0.999 94 I CA -0.263 61.016 61.300 -0.035 0.000 1.129 94 I CB 1.896 39.916 38.000 0.034 0.000 1.288 94 I HN 0.706 nan 8.210 nan 0.000 0.444 95 G N 6.880 115.670 108.800 -0.017 0.000 2.367 95 G HA2 0.773 4.733 3.960 -0.000 0.000 0.314 95 G HA3 0.773 4.733 3.960 -0.000 0.000 0.314 95 G C -0.742 174.148 174.900 -0.016 0.000 1.130 95 G CA -0.411 44.684 45.100 -0.009 0.000 0.864 95 G HN 0.505 nan 8.290 nan 0.000 0.486 96 I N 1.506 122.064 120.570 -0.021 0.000 2.447 96 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 96 I C -1.084 175.051 176.117 0.029 0.000 1.023 96 I CA -0.700 60.575 61.300 -0.041 0.000 1.083 96 I CB 2.259 40.180 38.000 -0.132 0.000 1.245 96 I HN 0.376 nan 8.210 nan 0.000 0.434 97 D N 5.667 126.122 120.400 0.091 0.000 2.175 97 D HA 0.256 4.896 4.640 -0.000 0.000 0.248 97 D C -0.171 176.233 176.300 0.174 0.000 1.047 97 D CA 0.227 54.289 54.000 0.103 0.000 0.883 97 D CB 0.914 41.771 40.800 0.095 0.000 1.180 97 D HN 0.547 nan 8.370 nan 0.000 0.438 98 E N 1.705 121.945 120.200 0.066 0.000 2.320 98 E HA -0.198 4.152 4.350 -0.000 0.000 0.234 98 E C 0.968 177.551 176.600 -0.029 0.000 1.183 98 E CA 0.397 56.787 56.400 -0.016 0.000 0.713 98 E CB -1.423 28.366 29.700 0.148 0.000 1.226 98 E HN 0.694 nan 8.360 nan 0.000 0.382 99 G N 1.512 110.314 108.800 0.004 0.000 2.479 99 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.220 99 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.220 99 G C 1.490 176.334 174.900 -0.094 0.000 1.115 99 G CA 1.004 46.158 45.100 0.092 0.000 0.757 99 G HN 0.476 nan 8.290 nan 0.000 0.560 100 Q N -0.223 119.314 119.800 -0.440 0.000 2.291 100 Q HA -0.079 4.261 4.340 -0.000 0.000 0.206 100 Q C 1.594 177.192 176.000 -0.669 0.000 0.976 100 Q CA 0.946 56.346 55.803 -0.672 0.000 0.875 100 Q CB -0.591 27.335 28.738 -1.353 0.000 0.927 100 Q HN 0.469 nan 8.270 nan 0.000 0.450 101 F N -0.199 119.387 119.950 -0.607 0.000 2.776 101 F HA 0.283 4.810 4.527 -0.000 0.000 0.300 101 F C 0.192 175.571 175.800 -0.702 0.000 1.116 101 F CA -0.664 56.813 58.000 -0.872 0.000 1.375 101 F CB 0.157 38.042 39.000 -1.857 0.000 1.109 101 F HN -0.143 nan 8.300 nan 0.000 0.585 102 F N 2.416 122.287 119.950 -0.131 0.000 2.391 102 F HA 0.314 4.841 4.527 -0.000 0.000 0.359 102 F C -1.257 174.525 175.800 -0.031 0.000 1.122 102 F CA -2.633 55.332 58.000 -0.058 0.000 1.120 102 F CB 0.615 39.564 39.000 -0.085 0.000 1.142 102 F HN -0.219 nan 8.300 nan 0.000 0.483 103 P HA -0.127 nan 4.420 nan 0.000 0.223 103 P C 0.304 177.669 177.300 0.108 0.000 1.151 103 P CA 1.140 64.305 63.100 0.109 0.000 0.787 103 P CB 0.140 31.897 31.700 0.095 0.000 0.788 104 D N -1.000 119.477 120.400 0.129 0.000 2.525 104 D HA 0.025 4.665 4.640 -0.000 0.000 0.229 104 D C 1.429 177.790 176.300 0.102 0.000 1.202 104 D CA -0.715 53.348 54.000 0.104 0.000 0.828 104 D CB -0.766 40.096 40.800 0.102 0.000 1.008 104 D HN 0.035 nan 8.370 nan 0.000 0.493 105 I N 0.304 120.931 120.570 0.095 0.000 2.208 105 I HA -0.259 3.910 4.170 -0.000 0.000 0.245 105 I C 1.819 177.992 176.117 0.093 0.000 1.097 105 I CA 1.181 62.523 61.300 0.069 0.000 1.363 105 I CB 0.111 38.150 38.000 0.066 0.000 1.051 105 I HN -0.048 nan 8.210 nan 0.000 0.413 106 V N 0.391 120.349 119.914 0.073 0.000 2.307 106 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 106 V C 2.469 178.600 176.094 0.062 0.000 1.045 106 V CA 2.005 64.338 62.300 0.055 0.000 1.024 106 V CB -0.824 31.022 31.823 0.038 0.000 0.651 106 V HN 0.370 nan 8.190 nan 0.000 0.449 107 E N -0.239 120.007 120.200 0.077 0.000 2.077 107 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 107 E C 1.838 178.484 176.600 0.077 0.000 0.989 107 E CA 1.387 57.826 56.400 0.064 0.000 0.800 107 E CB -0.478 29.264 29.700 0.070 0.000 0.746 107 E HN 0.591 nan 8.360 nan 0.000 0.452 108 F N 0.344 120.274 119.950 -0.034 0.000 2.102 108 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 108 F C 2.046 177.808 175.800 -0.063 0.000 1.105 108 F CA 1.346 59.313 58.000 -0.055 0.000 1.239 108 F CB -0.340 38.609 39.000 -0.085 0.000 0.991 108 F HN 0.038 nan 8.300 nan 0.000 0.474 109 C N 0.139 119.520 119.300 0.135 0.000 2.446 109 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 109 C C 2.675 177.616 174.990 -0.081 0.000 1.275 109 C CA 1.376 60.408 59.018 0.023 0.000 1.727 109 C CB -1.029 26.750 27.740 0.065 0.000 2.010 109 C HN 0.591 nan 8.230 nan 0.000 0.486 110 E N 1.500 121.669 120.200 -0.051 0.000 2.077 110 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 110 E C 2.084 178.623 176.600 -0.103 0.000 0.989 110 E CA 1.829 58.192 56.400 -0.061 0.000 0.800 110 E CB -0.344 29.338 29.700 -0.031 0.000 0.746 110 E HN 0.515 nan 8.360 nan 0.000 0.452 111 A N 0.348 123.084 122.820 -0.139 0.000 1.898 111 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 111 A C 2.169 179.618 177.584 -0.225 0.000 1.181 111 A CA 1.796 53.733 52.037 -0.167 0.000 0.620 111 A CB -0.438 18.459 19.000 -0.171 0.000 0.819 111 A HN 0.277 nan 8.150 nan 0.000 0.442 112 M N -0.348 119.043 119.600 -0.348 0.000 2.132 112 M HA -0.075 4.405 4.480 -0.000 0.000 0.263 112 M C 2.506 178.681 176.300 -0.208 0.000 1.065 112 M CA 1.589 56.684 55.300 -0.343 0.000 1.122 112 M CB -1.527 30.764 32.600 -0.514 0.000 1.365 112 M HN 0.479 nan 8.290 nan 0.000 0.411 113 A N 0.754 123.473 122.820 -0.168 0.000 1.898 113 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 113 A C 1.951 179.477 177.584 -0.097 0.000 1.181 113 A CA 1.602 53.568 52.037 -0.119 0.000 0.620 113 A CB -0.732 18.214 19.000 -0.091 0.000 0.819 113 A HN 0.470 nan 8.150 nan 0.000 0.442 114 N N 0.343 118.986 118.700 -0.094 0.000 2.381 114 N HA -0.026 4.714 4.740 -0.000 0.000 0.182 114 N C 1.344 176.810 175.510 -0.073 0.000 1.025 114 N CA 1.153 54.159 53.050 -0.073 0.000 0.888 114 N CB -0.346 38.102 38.487 -0.065 0.000 0.965 114 N HN 0.473 nan 8.380 nan 0.000 0.438 115 A N -0.468 122.295 122.820 -0.094 0.000 2.307 115 A HA 0.474 4.794 4.320 -0.000 0.000 0.218 115 A C 1.399 178.938 177.584 -0.076 0.000 1.228 115 A CA 0.559 52.546 52.037 -0.084 0.000 0.857 115 A CB -0.238 18.700 19.000 -0.104 0.000 0.897 115 A HN 0.269 nan 8.150 nan 0.000 0.495 116 G N -0.828 107.925 108.800 -0.078 0.000 2.159 116 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.227 116 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.227 116 G C 0.115 174.960 174.900 -0.091 0.000 0.986 116 G CA 0.323 45.383 45.100 -0.067 0.000 0.651 116 G HN 0.515 nan 8.290 nan 0.000 0.523 117 K N 1.004 121.331 120.400 -0.120 0.000 2.144 117 K HA 0.611 4.931 4.320 -0.000 0.000 0.270 117 K C 0.329 176.818 176.600 -0.184 0.000 1.005 117 K CA -0.049 56.145 56.287 -0.155 0.000 0.932 117 K CB 1.007 33.413 32.500 -0.158 0.000 1.021 117 K HN 0.045 nan 8.250 nan 0.000 0.462 118 T N 2.008 116.403 114.554 -0.266 0.000 2.729 118 T HA 0.255 4.605 4.350 -0.000 0.000 0.296 118 T C -0.594 173.965 174.700 -0.235 0.000 0.928 118 T CA -0.578 61.343 62.100 -0.297 0.000 1.045 118 T CB 0.214 68.748 68.868 -0.557 0.000 0.902 118 T HN 0.135 nan 8.240 nan 0.000 0.500 119 V N 6.175 126.001 119.914 -0.146 0.000 2.384 119 V HA 0.490 4.610 4.120 -0.000 0.000 0.287 119 V C -0.007 176.051 176.094 -0.060 0.000 1.020 119 V CA -0.810 61.438 62.300 -0.086 0.000 0.850 119 V CB 1.171 32.965 31.823 -0.049 0.000 0.987 119 V HN 0.776 nan 8.190 nan 0.000 0.436 120 I N 5.206 125.749 120.570 -0.045 0.000 2.389 120 I HA 0.538 4.708 4.170 -0.000 0.000 0.288 120 I C -0.741 175.370 176.117 -0.010 0.000 0.999 120 I CA -0.795 60.494 61.300 -0.019 0.000 1.129 120 I CB 2.020 40.018 38.000 -0.003 0.000 1.288 120 I HN 0.271 nan 8.210 nan 0.000 0.444 121 V N 5.300 125.209 119.914 -0.009 0.000 2.444 121 V HA 0.632 4.752 4.120 -0.000 0.000 0.294 121 V C 0.253 176.338 176.094 -0.016 0.000 1.022 121 V CA -0.587 61.706 62.300 -0.012 0.000 0.850 121 V CB 1.638 33.453 31.823 -0.014 0.000 0.992 121 V HN 0.830 nan 8.190 nan 0.000 0.426 122 A N 3.976 126.788 122.820 -0.014 0.000 2.290 122 A HA 0.981 5.301 4.320 -0.000 0.000 0.310 122 A C 0.053 177.600 177.584 -0.062 0.000 1.202 122 A CA 0.056 52.075 52.037 -0.030 0.000 0.837 122 A CB 1.095 20.086 19.000 -0.016 0.000 1.139 122 A HN 1.652 nan 8.150 nan 0.000 0.509 123 A N 2.031 124.792 122.820 -0.098 0.000 2.605 123 A HA 0.594 4.914 4.320 -0.000 0.000 0.294 123 A C -0.905 176.567 177.584 -0.185 0.000 1.062 123 A CA -0.634 51.296 52.037 -0.179 0.000 0.682 123 A CB 0.481 19.372 19.000 -0.180 0.000 1.278 123 A HN 0.832 nan 8.150 nan 0.000 0.410 124 L N 2.143 123.197 121.223 -0.281 0.000 2.453 124 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 124 L C 1.316 178.127 176.870 -0.099 0.000 1.182 124 L CA -0.241 54.489 54.840 -0.184 0.000 0.858 124 L CB 0.560 42.509 42.059 -0.183 0.000 1.120 124 L HN 0.990 nan 8.230 nan 0.000 0.474 125 D N 1.206 121.589 120.400 -0.028 0.000 2.213 125 D HA 0.001 4.641 4.640 -0.000 0.000 0.205 125 D C 0.672 177.010 176.300 0.062 0.000 0.961 125 D CA 0.484 54.488 54.000 0.006 0.000 0.853 125 D CB 0.327 41.123 40.800 -0.006 0.000 0.967 125 D HN 0.514 nan 8.370 nan 0.000 0.496 126 G N 0.116 108.968 108.800 0.088 0.000 2.519 126 G HA2 0.480 4.440 3.960 -0.000 0.000 0.307 126 G HA3 0.480 4.440 3.960 -0.000 0.000 0.307 126 G C -0.067 174.894 174.900 0.101 0.000 1.266 126 G CA -0.246 44.894 45.100 0.067 0.000 0.970 126 G HN 0.191 nan 8.290 nan 0.000 0.481 127 T N -1.386 113.090 114.554 -0.129 0.000 2.732 127 T HA 0.267 4.617 4.350 -0.000 0.000 0.287 127 T C 1.518 176.198 174.700 -0.032 0.000 0.993 127 T CA 0.254 62.190 62.100 -0.273 0.000 0.966 127 T CB 0.404 68.936 68.868 -0.559 0.000 1.047 127 T HN 0.969 nan 8.240 nan 0.000 0.527 128 F N -0.159 119.796 119.950 0.008 0.000 2.373 128 F HA 0.051 4.578 4.527 0.000 0.000 0.300 128 F C 1.964 177.863 175.800 0.165 0.000 1.080 128 F CA 0.622 58.715 58.000 0.154 0.000 1.417 128 F CB -1.085 38.042 39.000 0.213 0.000 1.070 128 F HN 0.515 nan 8.300 nan 0.000 0.546 129 Q N 0.443 119.815 119.800 -0.712 0.000 2.280 129 Q HA 0.212 4.552 4.340 -0.000 0.000 0.201 129 Q C 0.087 175.929 176.000 -0.263 0.000 0.890 129 Q CA -0.208 55.302 55.803 -0.487 0.000 0.947 129 Q CB 0.062 28.392 28.738 -0.681 0.000 1.081 129 Q HN 0.401 nan 8.270 nan 0.000 0.502 130 R N 0.625 120.979 120.500 -0.243 0.000 3.641 130 R HA -0.175 4.165 4.340 -0.000 0.000 0.286 130 R C -0.820 175.371 176.300 -0.181 0.000 1.153 130 R CA 0.809 56.760 56.100 -0.249 0.000 0.775 130 R CB -1.656 28.351 30.300 -0.489 0.000 1.215 130 R HN 0.195 nan 8.270 nan 0.000 0.474 131 K N 0.439 120.725 120.400 -0.190 0.000 2.123 131 K HA 0.405 4.725 4.320 -0.000 0.000 0.248 131 K C -2.395 174.139 176.600 -0.111 0.000 0.969 131 K CA -2.104 54.093 56.287 -0.150 0.000 0.882 131 K CB 0.968 33.358 32.500 -0.184 0.000 1.080 131 K HN -0.227 nan 8.250 nan 0.000 0.441 132 P HA -0.086 nan 4.420 nan 0.000 0.265 132 P C -1.034 176.267 177.300 0.002 0.000 1.193 132 P CA 0.138 63.230 63.100 -0.014 0.000 0.765 132 P CB 0.251 31.946 31.700 -0.009 0.000 0.823 133 F N 4.251 124.143 119.950 -0.097 0.000 2.350 133 F HA 0.480 5.007 4.527 -0.000 0.000 0.365 133 F C 1.214 176.934 175.800 -0.133 0.000 1.122 133 F CA 0.194 58.115 58.000 -0.132 0.000 1.139 133 F CB -0.493 38.389 39.000 -0.198 0.000 1.220 133 F HN 0.668 nan 8.300 nan 0.000 0.499 134 G N 4.140 113.090 108.800 0.251 0.000 2.566 134 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.280 134 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.280 134 G C 0.570 175.509 174.900 0.066 0.000 1.225 134 G CA 0.186 45.367 45.100 0.136 0.000 0.966 134 G HN 1.361 nan 8.290 nan 0.000 0.560 135 A N -1.147 121.697 122.820 0.040 0.000 2.387 135 A HA 0.595 4.915 4.320 -0.000 0.000 0.234 135 A C 2.070 179.663 177.584 0.015 0.000 1.253 135 A CA 1.222 53.277 52.037 0.029 0.000 0.894 135 A CB -0.038 18.983 19.000 0.036 0.000 0.963 135 A HN 1.326 nan 8.150 nan 0.000 0.508 136 I N -0.078 120.493 120.570 0.001 0.000 2.264 136 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 136 I C 1.966 178.078 176.117 -0.008 0.000 1.111 136 I CA 1.477 62.766 61.300 -0.019 0.000 1.382 136 I CB -0.056 37.906 38.000 -0.064 0.000 1.060 136 I HN 0.399 nan 8.210 nan 0.000 0.418 137 L N 0.153 121.376 121.223 -0.000 0.000 2.275 137 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 137 L C 1.870 178.740 176.870 0.001 0.000 1.119 137 L CA 0.597 55.436 54.840 -0.001 0.000 0.790 137 L CB -0.918 41.142 42.059 0.001 0.000 0.919 137 L HN 0.289 nan 8.230 nan 0.000 0.443 138 N N 0.436 119.139 118.700 0.005 0.000 2.443 138 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 138 N C 1.829 177.341 175.510 0.005 0.000 1.037 138 N CA 0.987 54.041 53.050 0.006 0.000 0.896 138 N CB -0.087 38.407 38.487 0.012 0.000 0.959 138 N HN 0.408 nan 8.380 nan 0.000 0.442 139 L N 0.052 121.277 121.223 0.003 0.000 2.217 139 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 139 L C 2.054 178.922 176.870 -0.003 0.000 1.107 139 L CA 0.367 55.207 54.840 0.001 0.000 0.783 139 L CB -0.165 41.893 42.059 -0.001 0.000 0.919 139 L HN -0.043 nan 8.230 nan 0.000 0.442 140 V N 0.664 120.576 119.914 -0.004 0.000 2.295 140 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 140 V C -0.230 175.861 176.094 -0.005 0.000 1.049 140 V CA 1.947 64.244 62.300 -0.005 0.000 1.024 140 V CB -1.538 30.282 31.823 -0.005 0.000 0.648 140 V HN 0.378 nan 8.190 nan 0.000 0.447 141 P HA -0.055 nan 4.420 nan 0.000 0.226 141 P C 1.471 178.768 177.300 -0.006 0.000 1.153 141 P CA 1.172 64.269 63.100 -0.004 0.000 0.777 141 P CB -0.051 31.648 31.700 -0.003 0.000 0.794 142 L N -2.301 118.918 121.223 -0.006 0.000 2.529 142 L HA 0.231 4.571 4.340 -0.000 0.000 0.223 142 L C 1.096 177.959 176.870 -0.012 0.000 1.113 142 L CA -0.294 54.540 54.840 -0.009 0.000 0.861 142 L CB -0.299 41.755 42.059 -0.009 0.000 1.012 142 L HN -0.137 nan 8.230 nan 0.000 0.461 143 A N -0.160 122.654 122.820 -0.010 0.000 2.306 143 A HA 0.357 4.677 4.320 -0.000 0.000 0.314 143 A C 0.618 178.196 177.584 -0.010 0.000 1.164 143 A CA -0.421 51.609 52.037 -0.011 0.000 0.822 143 A CB 0.983 19.978 19.000 -0.010 0.000 1.130 143 A HN 0.129 nan 8.150 nan 0.000 0.496 144 E N 0.446 120.639 120.200 -0.011 0.000 2.216 144 E HA 0.041 4.391 4.350 -0.000 0.000 0.192 144 E C 0.433 177.031 176.600 -0.003 0.000 0.988 144 E CA 1.264 57.660 56.400 -0.007 0.000 0.834 144 E CB 0.290 29.985 29.700 -0.008 0.000 0.772 144 E HN 0.493 nan 8.360 nan 0.000 0.479 145 S N -0.251 115.447 115.700 -0.003 0.000 2.571 145 S HA 0.560 5.030 4.470 -0.000 0.000 0.284 145 S C -1.496 173.102 174.600 -0.003 0.000 1.128 145 S CA -0.801 57.399 58.200 -0.000 0.000 0.970 145 S CB 1.155 64.358 63.200 0.006 0.000 1.039 145 S HN -0.116 nan 8.310 nan 0.000 0.485 146 V N 4.805 124.716 119.914 -0.004 0.000 2.668 146 V HA 0.717 4.837 4.120 -0.000 0.000 0.304 146 V C -0.439 175.651 176.094 -0.007 0.000 1.071 146 V CA -0.678 61.618 62.300 -0.007 0.000 0.894 146 V CB 1.585 33.404 31.823 -0.008 0.000 1.008 146 V HN 0.949 nan 8.190 nan 0.000 0.425 147 V N 1.542 121.450 119.914 -0.010 0.000 2.962 147 V HA 0.773 4.893 4.120 -0.000 0.000 0.313 147 V C -0.804 175.279 176.094 -0.018 0.000 1.099 147 V CA -1.001 61.292 62.300 -0.012 0.000 0.971 147 V CB 2.107 33.925 31.823 -0.009 0.000 1.028 147 V HN 0.862 nan 8.190 nan 0.000 0.430 148 K N 3.421 123.808 120.400 -0.023 0.000 2.394 148 K HA 0.674 4.994 4.320 -0.000 0.000 0.260 148 K C -0.989 175.589 176.600 -0.036 0.000 0.967 148 K CA -0.720 55.547 56.287 -0.033 0.000 0.855 148 K CB 1.436 33.912 32.500 -0.039 0.000 1.101 148 K HN 0.862 nan 8.250 nan 0.000 0.433 149 L N 2.413 123.615 121.223 -0.035 0.000 2.456 149 L HA 0.398 4.738 4.340 -0.000 0.000 0.257 149 L C 0.674 177.518 176.870 -0.042 0.000 1.162 149 L CA -0.641 54.181 54.840 -0.029 0.000 0.808 149 L CB 1.256 43.303 42.059 -0.018 0.000 1.136 149 L HN 0.742 nan 8.230 nan 0.000 0.466 150 T N -1.543 112.993 114.554 -0.030 0.000 2.912 150 T HA 0.796 5.146 4.350 -0.000 0.000 0.288 150 T C -0.339 174.362 174.700 0.001 0.000 1.030 150 T CA -0.732 61.346 62.100 -0.036 0.000 1.020 150 T CB 2.083 70.930 68.868 -0.034 0.000 1.056 150 T HN 0.704 nan 8.240 nan 0.000 0.480 151 A N 1.439 124.268 122.820 0.015 0.000 2.352 151 A HA 0.833 5.153 4.320 -0.000 0.000 0.299 151 A C -0.339 177.281 177.584 0.061 0.000 1.160 151 A CA -0.900 51.178 52.037 0.070 0.000 0.933 151 A CB 0.937 20.019 19.000 0.137 0.000 1.387 151 A HN 0.843 nan 8.150 nan 0.000 0.487 152 V N 0.040 120.004 119.914 0.083 0.000 2.439 152 V HA 0.250 4.370 4.120 -0.000 0.000 0.282 152 V C 0.424 176.555 176.094 0.062 0.000 1.039 152 V CA -0.686 61.663 62.300 0.081 0.000 0.913 152 V CB 0.965 32.853 31.823 0.109 0.000 0.983 152 V HN 0.944 nan 8.190 nan 0.000 0.460 153 C N 6.423 125.739 119.300 0.027 0.000 2.648 153 C HA 0.170 4.630 4.460 -0.000 0.000 0.415 153 C C 1.757 176.628 174.990 -0.199 0.000 1.366 153 C CA -0.056 58.934 59.018 -0.046 0.000 1.756 153 C CB -0.837 26.865 27.740 -0.063 0.000 2.549 153 C HN 0.980 nan 8.230 nan 0.000 0.597 154 M N 3.156 122.619 119.600 -0.228 0.000 2.595 154 M HA 0.019 4.499 4.480 -0.000 0.000 0.248 154 M C 1.746 177.679 176.300 -0.611 0.000 1.119 154 M CA 1.331 56.400 55.300 -0.386 0.000 1.079 154 M CB -0.034 32.243 32.600 -0.538 0.000 1.472 154 M HN 0.784 nan 8.290 nan 0.000 0.501 155 E N -1.118 118.752 120.200 -0.550 0.000 2.372 155 E HA -0.014 4.336 4.350 -0.000 0.000 0.201 155 E C 1.572 177.791 176.600 -0.636 0.000 0.938 155 E CA 0.664 56.784 56.400 -0.467 0.000 0.944 155 E CB 0.571 30.180 29.700 -0.153 0.000 0.937 155 E HN 0.664 nan 8.360 nan 0.000 0.495 156 C N -1.817 117.068 119.300 -0.691 0.000 4.027 156 C HA 0.372 4.832 4.460 -0.000 0.000 0.351 156 C C 0.403 175.228 174.990 -0.276 0.000 1.634 156 C CA -0.598 58.165 59.018 -0.426 0.000 1.897 156 C CB -0.728 26.941 27.740 -0.118 0.000 2.949 156 C HN 0.416 nan 8.230 nan 0.000 0.684 157 F N 0.489 120.443 119.950 0.006 0.000 2.914 157 F HA -0.166 4.361 4.527 -0.000 0.000 0.304 157 F C 1.019 176.826 175.800 0.011 0.000 0.712 157 F CA 1.009 59.009 58.000 0.000 0.000 1.211 157 F CB -2.205 36.790 39.000 -0.008 0.000 1.515 157 F HN 0.403 nan 8.300 nan 0.000 0.350 158 R N 1.093 121.650 120.500 0.096 0.000 2.652 158 R HA 0.320 4.660 4.340 -0.000 0.000 0.272 158 R C 0.667 177.001 176.300 0.056 0.000 1.162 158 R CA -0.762 55.383 56.100 0.075 0.000 1.199 158 R CB 0.217 30.552 30.300 0.057 0.000 1.166 158 R HN 0.282 nan 8.270 nan 0.000 0.597 159 E N -0.147 120.078 120.200 0.041 0.000 2.413 159 E HA 0.154 4.504 4.350 -0.000 0.000 0.263 159 E C -0.977 175.623 176.600 -0.000 0.000 1.015 159 E CA -0.024 56.387 56.400 0.019 0.000 0.916 159 E CB 0.816 30.518 29.700 0.004 0.000 0.947 159 E HN 0.525 nan 8.360 nan 0.000 0.440 160 A N 2.640 125.449 122.820 -0.018 0.000 2.331 160 A HA 0.636 4.956 4.320 -0.000 0.000 0.320 160 A C 0.026 177.504 177.584 -0.177 0.000 1.138 160 A CA -0.096 51.912 52.037 -0.049 0.000 0.790 160 A CB 1.680 20.697 19.000 0.028 0.000 1.206 160 A HN 0.659 nan 8.150 nan 0.000 0.470 161 A N 1.560 124.104 122.820 -0.460 0.000 2.382 161 A HA 0.593 4.912 4.320 -0.000 0.000 0.228 161 A C -0.128 176.960 177.584 -0.826 0.000 1.217 161 A CA 0.430 52.027 52.037 -0.732 0.000 0.923 161 A CB 0.145 18.546 19.000 -0.998 0.000 0.979 161 A HN 0.731 nan 8.150 nan 0.000 0.515 162 Y N -1.447 118.857 120.300 0.007 0.000 2.633 162 Y HA 0.653 5.203 4.550 -0.000 0.000 0.339 162 Y C 0.074 176.037 175.900 0.104 0.000 1.045 162 Y CA -1.368 56.726 58.100 -0.009 0.000 1.098 162 Y CB 1.113 39.490 38.460 -0.138 0.000 1.296 162 Y HN -0.134 nan 8.280 nan 0.000 0.494 163 T N 1.371 116.112 114.554 0.313 0.000 2.812 163 T HA 0.395 4.745 4.350 -0.000 0.000 0.282 163 T C -0.951 174.025 174.700 0.460 0.000 0.990 163 T CA -1.026 61.269 62.100 0.325 0.000 0.960 163 T CB 1.079 70.054 68.868 0.178 0.000 0.948 163 T HN 0.464 nan 8.240 nan 0.000 0.438 164 K N 2.493 123.155 120.400 0.438 0.000 2.185 164 K HA 0.480 4.800 4.320 -0.000 0.000 0.269 164 K C -0.051 176.725 176.600 0.295 0.000 0.987 164 K CA -0.920 55.551 56.287 0.308 0.000 0.865 164 K CB 1.265 33.838 32.500 0.122 0.000 1.090 164 K HN 0.487 nan 8.250 nan 0.000 0.450 165 R N 4.696 125.325 120.500 0.215 0.000 2.390 165 R HA 0.147 4.487 4.340 -0.000 0.000 0.291 165 R C 0.445 176.623 176.300 -0.203 0.000 1.070 165 R CA -0.152 55.880 56.100 -0.113 0.000 1.014 165 R CB 0.517 30.631 30.300 -0.309 0.000 1.007 165 R HN 0.803 nan 8.270 nan 0.000 0.466 166 L N 2.866 123.900 121.223 -0.314 0.000 2.209 166 L HA 0.182 4.522 4.340 -0.000 0.000 0.207 166 L C 1.471 178.208 176.870 -0.221 0.000 1.094 166 L CA 0.789 55.464 54.840 -0.275 0.000 0.790 166 L CB -0.263 41.604 42.059 -0.321 0.000 0.932 166 L HN 0.809 nan 8.230 nan 0.000 0.447 167 G N -0.733 107.916 108.800 -0.252 0.000 2.531 167 G HA2 0.295 4.255 3.960 -0.000 0.000 0.281 167 G HA3 0.295 4.255 3.960 -0.000 0.000 0.281 167 G C 0.661 175.452 174.900 -0.182 0.000 1.382 167 G CA 0.471 45.452 45.100 -0.198 0.000 1.045 167 G HN 0.162 nan 8.290 nan 0.000 0.533 168 T N -1.884 112.583 114.554 -0.146 0.000 3.054 168 T HA 0.240 4.590 4.350 -0.000 0.000 0.255 168 T C 0.314 174.944 174.700 -0.116 0.000 1.035 168 T CA -0.152 61.884 62.100 -0.107 0.000 0.941 168 T CB 0.104 68.932 68.868 -0.067 0.000 1.026 168 T HN 0.421 nan 8.240 nan 0.000 0.533 169 E N 1.833 121.931 120.200 -0.170 0.000 2.502 169 E HA 0.121 4.471 4.350 -0.000 0.000 0.261 169 E C 0.987 177.479 176.600 -0.181 0.000 0.974 169 E CA 0.124 56.426 56.400 -0.163 0.000 0.936 169 E CB 0.632 30.218 29.700 -0.190 0.000 0.926 169 E HN 0.162 nan 8.360 nan 0.000 0.459 170 K N 2.067 122.432 120.400 -0.058 0.000 2.367 170 K HA -0.004 4.316 4.320 -0.000 0.000 0.195 170 K C 0.197 176.875 176.600 0.131 0.000 1.060 170 K CA 0.106 56.437 56.287 0.073 0.000 1.022 170 K CB 0.373 32.921 32.500 0.080 0.000 0.894 170 K HN 0.630 nan 8.250 nan 0.000 0.540 171 E N 1.691 121.918 120.200 0.044 0.000 2.383 171 E HA 0.016 4.366 4.350 -0.000 0.000 0.264 171 E C 1.032 177.711 176.600 0.132 0.000 1.050 171 E CA -0.060 56.388 56.400 0.081 0.000 0.896 171 E CB 1.338 31.066 29.700 0.047 0.000 0.982 171 E HN -0.310 nan 8.360 nan 0.000 0.424 172 V N 2.021 122.044 119.914 0.182 0.000 2.244 172 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 172 V C 1.421 177.658 176.094 0.239 0.000 1.042 172 V CA 2.057 64.487 62.300 0.216 0.000 1.006 172 V CB -0.627 31.224 31.823 0.047 0.000 0.641 172 V HN 0.823 nan 8.190 nan 0.000 0.446 173 E N 0.769 121.127 120.200 0.263 0.000 2.070 173 E HA 0.297 4.647 4.350 -0.000 0.000 0.282 173 E C -1.387 175.330 176.600 0.196 0.000 1.104 173 E CA -0.094 56.509 56.400 0.339 0.000 0.876 173 E CB 0.604 30.480 29.700 0.294 0.000 1.055 173 E HN 0.249 nan 8.360 nan 0.000 0.401 174 V N 6.906 126.962 119.914 0.238 0.000 2.419 174 V HA 0.218 4.338 4.120 -0.000 0.000 0.287 174 V C -0.103 176.143 176.094 0.252 0.000 1.017 174 V CA -0.927 61.468 62.300 0.158 0.000 0.844 174 V CB 1.110 32.965 31.823 0.053 0.000 1.011 174 V HN 0.665 nan 8.190 nan 0.000 0.429 175 I N 3.823 124.484 120.570 0.152 0.000 2.634 175 I HA 0.715 4.885 4.170 -0.000 0.000 0.284 175 I C 0.955 177.187 176.117 0.191 0.000 1.124 175 I CA 0.830 62.220 61.300 0.151 0.000 1.417 175 I CB 0.772 38.794 38.000 0.038 0.000 1.396 175 I HN 0.846 nan 8.210 nan 0.000 0.571 176 G N 3.256 112.199 108.800 0.238 0.000 2.339 176 G HA2 0.473 4.433 3.960 -0.000 0.000 0.302 176 G HA3 0.473 4.433 3.960 -0.000 0.000 0.302 176 G C -0.661 174.437 174.900 0.330 0.000 1.425 176 G CA -0.240 45.013 45.100 0.255 0.000 0.899 176 G HN 0.903 nan 8.290 nan 0.000 0.619 177 G N -1.129 107.865 108.800 0.323 0.000 3.099 177 G HA2 0.704 4.663 3.960 -0.000 0.000 0.151 177 G HA3 0.704 4.663 3.960 -0.000 0.000 0.151 177 G C 1.458 176.699 174.900 0.569 0.000 1.265 177 G CA 0.803 46.158 45.100 0.426 0.000 0.981 177 G HN 1.761 nan 8.290 nan 0.000 0.601 178 A N 0.170 123.264 122.820 0.457 0.000 2.121 178 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 178 A C 1.851 179.559 177.584 0.207 0.000 1.154 178 A CA 2.059 54.251 52.037 0.259 0.000 0.679 178 A CB -0.529 18.400 19.000 -0.118 0.000 0.795 178 A HN 0.604 nan 8.150 nan 0.000 0.458 179 D N -0.281 120.213 120.400 0.158 0.000 2.269 179 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 179 D C 1.391 177.698 176.300 0.012 0.000 0.963 179 D CA 1.144 55.190 54.000 0.077 0.000 0.864 179 D CB -0.154 40.680 40.800 0.057 0.000 0.936 179 D HN 0.484 nan 8.370 nan 0.000 0.505 180 K N -1.565 118.855 120.400 0.033 0.000 2.435 180 K HA 0.125 4.445 4.320 -0.000 0.000 0.199 180 K C -0.372 175.984 176.600 -0.408 0.000 1.153 180 K CA 0.013 56.175 56.287 -0.207 0.000 0.974 180 K CB 1.158 33.513 32.500 -0.241 0.000 0.997 180 K HN 0.081 nan 8.250 nan 0.000 0.547 181 Y N -0.213 120.168 120.300 0.136 0.000 2.524 181 Y HA 0.342 4.892 4.550 -0.000 0.000 0.347 181 Y C -0.514 175.637 175.900 0.419 0.000 1.005 181 Y CA -0.936 57.290 58.100 0.211 0.000 1.025 181 Y CB 1.728 40.346 38.460 0.264 0.000 1.275 181 Y HN -0.077 nan 8.280 nan 0.000 0.460 182 H N 0.139 119.469 119.070 0.433 0.000 2.495 182 H HA 0.440 4.996 4.556 -0.000 0.000 0.348 182 H C -0.664 174.914 175.328 0.417 0.000 1.113 182 H CA -1.192 55.062 56.048 0.344 0.000 1.195 182 H CB 1.643 31.492 29.762 0.145 0.000 1.521 182 H HN 0.689 nan 8.280 nan 0.000 0.509 183 S N 2.306 118.362 115.700 0.593 0.000 2.533 183 S HA 0.310 4.780 4.470 -0.000 0.000 0.282 183 S C 0.316 175.064 174.600 0.247 0.000 1.304 183 S CA -0.733 57.706 58.200 0.399 0.000 1.063 183 S CB 0.479 63.910 63.200 0.385 0.000 0.881 183 S HN 0.455 nan 8.310 nan 0.000 0.493 184 V N -0.622 119.435 119.914 0.239 0.000 3.114 184 V HA 0.765 4.885 4.120 -0.000 0.000 0.308 184 V C 0.430 176.654 176.094 0.217 0.000 1.168 184 V CA -1.305 61.119 62.300 0.206 0.000 1.015 184 V CB 0.614 32.593 31.823 0.261 0.000 1.050 184 V HN 1.292 nan 8.190 nan 0.000 0.433 185 C N 1.832 121.240 119.300 0.181 0.000 2.470 185 C HA 0.582 5.042 4.460 -0.000 0.000 0.350 185 C C 2.011 177.230 174.990 0.381 0.000 1.341 185 C CA 0.112 59.263 59.018 0.222 0.000 2.440 185 C CB 0.629 28.447 27.740 0.130 0.000 2.295 185 C HN 1.216 nan 8.230 nan 0.000 0.645 186 R N -0.277 120.480 120.500 0.428 0.000 2.083 186 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 186 R C 2.067 178.565 176.300 0.331 0.000 1.137 186 R CA 1.911 58.217 56.100 0.343 0.000 0.951 186 R CB -0.409 30.083 30.300 0.320 0.000 0.851 186 R HN 0.873 nan 8.270 nan 0.000 0.434 187 L N -0.231 121.145 121.223 0.256 0.000 2.017 187 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 187 L C 2.682 179.673 176.870 0.201 0.000 1.073 187 L CA 1.283 56.257 54.840 0.222 0.000 0.745 187 L CB -0.384 41.760 42.059 0.141 0.000 0.894 187 L HN 0.428 nan 8.230 nan 0.000 0.432 188 C N -1.543 117.851 119.300 0.156 0.000 2.450 188 C HA -0.179 4.281 4.460 -0.000 0.000 0.279 188 C C 2.670 177.718 174.990 0.096 0.000 1.335 188 C CA -0.040 59.041 59.018 0.106 0.000 1.749 188 C CB -0.885 26.896 27.740 0.068 0.000 1.963 188 C HN 0.503 nan 8.230 nan 0.000 0.501 189 Y N 0.479 120.773 120.300 -0.010 0.000 2.165 189 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 189 Y C 1.757 177.481 175.900 -0.292 0.000 1.155 189 Y CA 1.794 59.780 58.100 -0.191 0.000 1.164 189 Y CB -0.337 37.874 38.460 -0.415 0.000 0.978 189 Y HN 0.325 nan 8.280 nan 0.000 0.513 190 F N 0.518 120.524 119.950 0.093 0.000 2.765 190 F HA 0.253 4.780 4.527 -0.000 0.000 0.302 190 F C 0.567 176.356 175.800 -0.018 0.000 1.111 190 F CA 0.285 58.301 58.000 0.027 0.000 1.359 190 F CB -0.133 38.920 39.000 0.088 0.000 1.097 190 F HN -0.154 nan 8.300 nan 0.000 0.577 191 K N 0.000 120.464 120.400 0.106 0.000 2.780 191 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 191 K CA 0.000 56.319 56.287 0.053 0.000 0.838 191 K CB 0.000 32.524 32.500 0.040 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543