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_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 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 0.000 176.288 176.300 -0.021 0.000 0.893 18 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 18 R CB 0.000 30.308 30.300 0.014 0.000 0.687 19 G N 0.958 109.736 108.800 -0.038 0.000 2.580 19 G HA2 0.444 4.404 3.960 -0.000 0.000 0.278 19 G HA3 0.444 4.404 3.960 -0.000 0.000 0.278 19 G C -0.923 173.943 174.900 -0.056 0.000 1.212 19 G CA -0.043 45.020 45.100 -0.062 0.000 0.939 19 G HN 0.400 nan 8.290 nan 0.000 0.513 20 Q N -1.124 118.633 119.800 -0.072 0.000 2.503 20 Q HA 0.302 4.642 4.340 -0.000 0.000 0.268 20 Q C -1.662 174.300 176.000 -0.063 0.000 0.982 20 Q CA -0.571 55.198 55.803 -0.056 0.000 0.907 20 Q CB 2.344 31.051 28.738 -0.052 0.000 1.467 20 Q HN 0.511 nan 8.270 nan 0.000 0.394 21 I N 2.565 123.110 120.570 -0.042 0.000 2.406 21 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 21 I C -0.640 175.465 176.117 -0.020 0.000 0.999 21 I CA -0.485 60.795 61.300 -0.034 0.000 1.124 21 I CB 1.954 39.938 38.000 -0.026 0.000 1.289 21 I HN 0.425 nan 8.210 nan 0.000 0.441 22 Q N 4.997 124.787 119.800 -0.016 0.000 2.333 22 Q HA 0.651 4.990 4.340 -0.000 0.000 0.267 22 Q C -1.298 174.699 176.000 -0.005 0.000 1.012 22 Q CA -0.757 55.043 55.803 -0.004 0.000 0.824 22 Q CB 3.359 32.101 28.738 0.008 0.000 1.290 22 Q HN 0.394 nan 8.270 nan 0.000 0.449 23 V N 4.129 124.039 119.914 -0.006 0.000 2.487 23 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 23 V C -0.594 175.492 176.094 -0.013 0.000 1.028 23 V CA -0.607 61.687 62.300 -0.011 0.000 0.860 23 V CB 1.624 33.439 31.823 -0.013 0.000 0.991 23 V HN 0.654 nan 8.190 nan 0.000 0.427 24 I N 6.253 126.812 120.570 -0.018 0.000 2.359 24 I HA 0.452 4.622 4.170 -0.000 0.000 0.284 24 I C -0.313 175.783 176.117 -0.036 0.000 1.018 24 I CA -0.060 61.227 61.300 -0.022 0.000 1.173 24 I CB 0.996 38.986 38.000 -0.016 0.000 1.326 24 I HN 0.352 nan 8.210 nan 0.000 0.462 25 L N 5.222 126.423 121.223 -0.036 0.000 2.331 25 L HA 0.996 5.336 4.340 -0.000 0.000 0.268 25 L C 0.511 177.352 176.870 -0.049 0.000 1.015 25 L CA -0.721 54.091 54.840 -0.047 0.000 0.807 25 L CB 1.837 43.874 42.059 -0.037 0.000 1.293 25 L HN 0.750 nan 8.230 nan 0.000 0.451 26 G N 0.056 108.822 108.800 -0.057 0.000 2.350 26 G HA2 0.197 4.157 3.960 -0.000 0.000 0.304 26 G HA3 0.197 4.157 3.960 -0.000 0.000 0.304 26 G C -3.277 171.583 174.900 -0.068 0.000 1.421 26 G CA -0.783 44.281 45.100 -0.059 0.000 0.934 26 G HN 0.309 nan 8.290 nan 0.000 0.632 27 P HA 0.349 nan 4.420 nan 0.000 0.277 27 P C 0.478 177.700 177.300 -0.130 0.000 1.276 27 P CA -0.397 62.668 63.100 -0.058 0.000 0.788 27 P CB 0.529 32.221 31.700 -0.014 0.000 1.114 28 M N -0.783 118.671 119.600 -0.243 0.000 2.240 28 M HA 0.096 4.576 4.480 -0.000 0.000 0.317 28 M C 0.365 176.385 176.300 -0.468 0.000 1.087 28 M CA 0.732 55.676 55.300 -0.594 0.000 1.176 28 M CB -0.805 31.139 32.600 -1.094 0.000 1.439 28 M HN 0.361 nan 8.290 nan 0.000 0.452 29 F N -1.362 118.604 119.950 0.027 0.000 3.034 29 F HA -0.282 4.245 4.527 -0.000 0.000 0.286 29 F C 1.366 177.178 175.800 0.021 0.000 0.804 29 F CA 0.438 58.459 58.000 0.035 0.000 1.161 29 F CB -2.537 36.495 39.000 0.055 0.000 1.317 29 F HN 0.708 nan 8.300 nan 0.000 0.453 30 S N -0.618 115.129 115.700 0.077 0.000 2.556 30 S HA 0.510 4.979 4.470 -0.000 0.000 0.216 30 S C 1.556 176.176 174.600 0.033 0.000 0.970 30 S CA 0.516 58.745 58.200 0.050 0.000 0.912 30 S CB 0.981 64.184 63.200 0.005 0.000 0.790 30 S HN 1.762 nan 8.310 nan 0.000 0.504 31 G N 1.984 110.805 108.800 0.034 0.000 2.149 31 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.235 31 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.235 31 G C 0.628 175.531 174.900 0.005 0.000 1.018 31 G CA 0.401 45.516 45.100 0.026 0.000 0.728 31 G HN 0.527 nan 8.290 nan 0.000 0.508 32 K N 0.242 120.634 120.400 -0.013 0.000 2.063 32 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 32 K C 2.641 179.235 176.600 -0.010 0.000 1.048 32 K CA 1.718 57.992 56.287 -0.021 0.000 0.928 32 K CB -0.252 32.222 32.500 -0.045 0.000 0.713 32 K HN 0.363 nan 8.250 nan 0.000 0.442 33 S N 0.533 116.228 115.700 -0.007 0.000 2.382 33 S HA -0.118 4.351 4.470 -0.000 0.000 0.228 33 S C 2.057 176.662 174.600 0.008 0.000 1.027 33 S CA 1.619 59.821 58.200 0.004 0.000 0.991 33 S CB -0.329 62.875 63.200 0.007 0.000 0.823 33 S HN 0.334 nan 8.310 nan 0.000 0.469 34 T N 1.593 116.152 114.554 0.010 0.000 2.746 34 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 34 T C 1.897 176.603 174.700 0.010 0.000 1.039 34 T CA 1.594 63.701 62.100 0.011 0.000 1.142 34 T CB -0.327 68.549 68.868 0.014 0.000 0.866 34 T HN 0.395 nan 8.240 nan 0.000 0.444 35 E N 1.033 121.238 120.200 0.008 0.000 2.106 35 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 35 E C 1.974 178.581 176.600 0.013 0.000 0.984 35 E CA 0.615 57.019 56.400 0.007 0.000 0.806 35 E CB -0.588 29.113 29.700 0.003 0.000 0.750 35 E HN 0.332 nan 8.360 nan 0.000 0.458 36 L N -0.198 121.032 121.223 0.013 0.000 1.989 36 L HA -0.160 4.179 4.340 -0.000 0.000 0.211 36 L C 2.096 178.983 176.870 0.029 0.000 1.071 36 L CA 1.997 56.849 54.840 0.020 0.000 0.749 36 L CB -0.750 41.318 42.059 0.016 0.000 0.890 36 L HN 0.210 nan 8.230 nan 0.000 0.431 37 M N -0.480 119.134 119.600 0.023 0.000 2.117 37 M HA -0.170 4.309 4.480 -0.000 0.000 0.262 37 M C 2.442 178.759 176.300 0.028 0.000 1.065 37 M CA 1.548 56.864 55.300 0.026 0.000 1.114 37 M CB -1.079 31.532 32.600 0.018 0.000 1.361 37 M HN 0.319 nan 8.290 nan 0.000 0.408 38 R N -0.311 120.201 120.500 0.019 0.000 2.096 38 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 38 R C 2.253 178.561 176.300 0.013 0.000 1.139 38 R CA 1.846 57.952 56.100 0.011 0.000 0.952 38 R CB -0.109 30.192 30.300 0.002 0.000 0.854 38 R HN 0.329 nan 8.270 nan 0.000 0.436 39 R N -0.377 120.141 120.500 0.031 0.000 2.075 39 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 39 R C 2.319 178.706 176.300 0.145 0.000 1.126 39 R CA 1.473 57.608 56.100 0.059 0.000 0.963 39 R CB -0.214 30.138 30.300 0.087 0.000 0.858 39 R HN 0.121 nan 8.270 nan 0.000 0.435 40 V N 0.880 120.873 119.914 0.132 0.000 2.358 40 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 40 V C 2.237 178.424 176.094 0.155 0.000 1.047 40 V CA 1.630 64.029 62.300 0.165 0.000 1.035 40 V CB -0.461 31.412 31.823 0.083 0.000 0.658 40 V HN 0.279 nan 8.190 nan 0.000 0.452 41 R N -0.313 120.237 120.500 0.084 0.000 2.120 41 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 41 R C 2.525 178.849 176.300 0.039 0.000 1.123 41 R CA 1.209 57.345 56.100 0.060 0.000 0.975 41 R CB -0.290 30.029 30.300 0.032 0.000 0.866 41 R HN 0.484 nan 8.270 nan 0.000 0.446 42 R N -0.461 120.029 120.500 -0.017 0.000 2.091 42 R HA -0.131 4.208 4.340 -0.000 0.000 0.238 42 R C 1.892 178.103 176.300 -0.148 0.000 1.136 42 R CA 1.642 57.661 56.100 -0.135 0.000 0.959 42 R CB -0.252 29.876 30.300 -0.287 0.000 0.856 42 R HN 0.191 nan 8.270 nan 0.000 0.437 43 F N 0.391 120.330 119.950 -0.020 0.000 2.234 43 F HA -0.102 4.425 4.527 -0.001 0.000 0.296 43 F C 2.821 178.717 175.800 0.160 0.000 1.089 43 F CA 0.995 58.988 58.000 -0.013 0.000 1.343 43 F CB -0.214 38.623 39.000 -0.272 0.000 1.040 43 F HN 0.053 nan 8.300 nan 0.000 0.498 44 Q N 0.353 120.315 119.800 0.270 0.000 2.084 44 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 44 Q C 2.307 178.394 176.000 0.145 0.000 0.978 44 Q CA 1.250 57.171 55.803 0.196 0.000 0.844 44 Q CB -0.191 28.624 28.738 0.128 0.000 0.898 44 Q HN 0.307 nan 8.270 nan 0.000 0.426 45 I N 0.668 121.300 120.570 0.103 0.000 2.567 45 I HA -0.160 4.010 4.170 -0.000 0.000 0.257 45 I C 1.479 177.640 176.117 0.074 0.000 1.184 45 I CA 1.074 62.413 61.300 0.066 0.000 1.451 45 I CB -0.774 37.245 38.000 0.033 0.000 1.089 45 I HN 0.151 nan 8.210 nan 0.000 0.441 46 A N -0.211 122.687 122.820 0.129 0.000 2.415 46 A HA 0.124 4.444 4.320 -0.000 0.000 0.248 46 A C 0.986 178.636 177.584 0.109 0.000 1.299 46 A CA -0.072 52.045 52.037 0.135 0.000 0.899 46 A CB -0.118 19.003 19.000 0.203 0.000 0.997 46 A HN 0.527 nan 8.150 nan 0.000 0.506 47 Q N -2.765 117.097 119.800 0.104 0.000 2.385 47 Q HA -0.221 4.119 4.340 -0.000 0.000 0.215 47 Q C -0.954 175.063 176.000 0.028 0.000 0.671 47 Q CA 0.934 56.759 55.803 0.037 0.000 1.335 47 Q CB -2.538 26.180 28.738 -0.033 0.000 1.425 47 Q HN 0.754 nan 8.270 nan 0.000 0.781 48 Y N 1.540 121.890 120.300 0.084 0.000 2.411 48 Y HA 0.132 4.681 4.550 -0.000 0.000 0.333 48 Y C 1.308 177.235 175.900 0.046 0.000 1.186 48 Y CA 0.414 58.559 58.100 0.075 0.000 1.381 48 Y CB 0.582 39.119 38.460 0.128 0.000 1.273 48 Y HN -0.137 nan 8.280 nan 0.000 0.546 49 K N 2.885 123.390 120.400 0.175 0.000 2.339 49 K HA 0.348 4.668 4.320 -0.000 0.000 0.286 49 K C -1.055 175.598 176.600 0.089 0.000 1.050 49 K CA -0.256 56.092 56.287 0.102 0.000 0.956 49 K CB 0.335 32.870 32.500 0.058 0.000 0.990 49 K HN 0.559 nan 8.250 nan 0.000 0.475 50 C N 3.243 122.583 119.300 0.067 0.000 2.614 50 C HA 0.635 5.095 4.460 -0.000 0.000 0.320 50 C C -0.978 174.028 174.990 0.027 0.000 1.200 50 C CA -1.016 58.025 59.018 0.038 0.000 1.700 50 C CB 0.936 28.709 27.740 0.056 0.000 2.275 50 C HN 0.725 nan 8.230 nan 0.000 0.492 51 L N 2.372 123.604 121.223 0.014 0.000 2.436 51 L HA 0.839 5.178 4.340 -0.000 0.000 0.268 51 L C -1.124 175.754 176.870 0.013 0.000 0.974 51 L CA -0.116 54.735 54.840 0.017 0.000 0.826 51 L CB 1.780 43.853 42.059 0.023 0.000 1.291 51 L HN 0.522 nan 8.230 nan 0.000 0.406 52 V N 6.164 126.087 119.914 0.015 0.000 2.495 52 V HA 0.550 4.670 4.120 -0.000 0.000 0.298 52 V C -0.165 175.934 176.094 0.009 0.000 1.031 52 V CA -0.348 61.960 62.300 0.013 0.000 0.871 52 V CB 1.701 33.536 31.823 0.020 0.000 0.988 52 V HN 0.630 nan 8.190 nan 0.000 0.432 53 I N 4.866 125.433 120.570 -0.005 0.000 2.433 53 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 53 I C -0.021 176.142 176.117 0.077 0.000 1.001 53 I CA -0.424 60.870 61.300 -0.011 0.000 1.119 53 I CB 1.679 39.588 38.000 -0.151 0.000 1.289 53 I HN 0.456 nan 8.210 nan 0.000 0.438 54 K N 4.033 124.520 120.400 0.145 0.000 2.267 54 K HA 0.380 4.700 4.320 -0.000 0.000 0.246 54 K C -1.215 175.597 176.600 0.354 0.000 0.954 54 K CA -1.018 55.401 56.287 0.220 0.000 0.824 54 K CB 2.141 34.709 32.500 0.114 0.000 1.167 54 K HN 0.360 nan 8.250 nan 0.000 0.431 55 Y N 1.670 122.068 120.300 0.163 0.000 2.537 55 Y HA 0.053 4.603 4.550 -0.000 0.000 0.339 55 Y C 0.947 176.793 175.900 -0.089 0.000 1.066 55 Y CA -0.145 57.909 58.100 -0.077 0.000 1.357 55 Y CB 0.597 38.892 38.460 -0.275 0.000 1.175 55 Y HN 0.804 nan 8.280 nan 0.000 0.525 56 A N 5.715 128.271 122.820 -0.440 0.000 1.972 56 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 56 A C 2.009 179.279 177.584 -0.524 0.000 1.169 56 A CA 1.642 53.454 52.037 -0.376 0.000 0.635 56 A CB -0.299 18.550 19.000 -0.251 0.000 0.810 56 A HN 0.834 nan 8.150 nan 0.000 0.446 57 K N -0.410 119.374 120.400 -1.027 0.000 2.459 57 K HA -0.012 4.308 4.320 -0.000 0.000 0.193 57 K C -0.187 176.151 176.600 -0.437 0.000 1.030 57 K CA 0.233 56.087 56.287 -0.722 0.000 1.026 57 K CB 0.180 32.204 32.500 -0.794 0.000 0.809 57 K HN 0.286 nan 8.250 nan 0.000 0.504 58 D N 1.429 121.615 120.400 -0.356 0.000 2.441 58 D HA 0.009 4.649 4.640 -0.000 0.000 0.221 58 D C 0.181 176.442 176.300 -0.066 0.000 1.156 58 D CA 0.141 54.077 54.000 -0.106 0.000 0.896 58 D CB 1.008 41.827 40.800 0.032 0.000 1.028 58 D HN 0.112 nan 8.370 nan 0.000 0.509 59 T N 0.282 114.807 114.554 -0.049 0.000 3.145 59 T HA 0.221 4.571 4.350 -0.000 0.000 0.255 59 T C 1.024 175.748 174.700 0.040 0.000 1.039 59 T CA -0.515 61.574 62.100 -0.017 0.000 0.928 59 T CB 0.203 69.051 68.868 -0.033 0.000 1.029 59 T HN 0.138 nan 8.240 nan 0.000 0.554 60 R N 1.200 121.734 120.500 0.058 0.000 2.583 60 R HA 0.075 4.414 4.340 -0.000 0.000 0.274 60 R C -0.402 175.981 176.300 0.138 0.000 0.998 60 R CA -0.434 55.730 56.100 0.107 0.000 1.081 60 R CB 0.049 30.416 30.300 0.112 0.000 0.940 60 R HN 0.331 nan 8.270 nan 0.000 0.413 61 Y N 4.097 124.418 120.300 0.035 0.000 2.804 61 Y HA -0.173 4.377 4.550 -0.000 0.000 0.338 61 Y C 0.528 176.454 175.900 0.042 0.000 1.252 61 Y CA 1.356 59.476 58.100 0.033 0.000 1.576 61 Y CB -0.289 38.191 38.460 0.033 0.000 1.223 61 Y HN 0.933 nan 8.280 nan 0.000 0.536 76 L N 3.496 124.729 121.223 0.017 0.000 2.361 76 L HA 0.331 4.671 4.340 -0.000 0.000 0.278 76 L C -1.793 175.095 176.870 0.029 0.000 1.113 76 L CA -1.528 53.321 54.840 0.016 0.000 0.849 76 L CB 1.109 43.173 42.059 0.008 0.000 1.155 76 L HN 0.413 nan 8.230 nan 0.000 0.452 77 P HA 0.331 nan 4.420 nan 0.000 0.275 77 P C -1.115 176.217 177.300 0.053 0.000 1.227 77 P CA -0.273 62.847 63.100 0.033 0.000 0.781 77 P CB 1.676 33.371 31.700 -0.009 0.000 0.906 78 A N 1.854 124.750 122.820 0.127 0.000 2.612 78 A HA 0.502 4.822 4.320 -0.000 0.000 0.293 78 A C 0.310 178.068 177.584 0.290 0.000 1.075 78 A CA -0.452 51.697 52.037 0.187 0.000 0.680 78 A CB 0.579 19.683 19.000 0.174 0.000 1.279 78 A HN 0.495 nan 8.150 nan 0.000 0.411 79 C N -0.054 119.383 119.300 0.228 0.000 2.964 79 C HA 0.508 4.967 4.460 -0.000 0.000 0.358 79 C C 0.227 175.422 174.990 0.342 0.000 1.289 79 C CA 0.238 59.376 59.018 0.201 0.000 1.856 79 C CB -0.873 26.903 27.740 0.060 0.000 2.488 79 C HN 0.601 nan 8.230 nan 0.000 0.604 80 L N 0.486 121.904 121.223 0.325 0.000 2.408 80 L HA 0.372 4.712 4.340 -0.000 0.000 0.268 80 L C 0.424 177.342 176.870 0.080 0.000 0.986 80 L CA -0.448 54.552 54.840 0.267 0.000 0.820 80 L CB 1.824 43.963 42.059 0.134 0.000 1.303 80 L HN 0.122 nan 8.230 nan 0.000 0.411 81 L N 1.633 122.759 121.223 -0.162 0.000 2.201 81 L HA -0.030 4.309 4.340 -0.000 0.000 0.212 81 L C 2.504 179.187 176.870 -0.312 0.000 1.105 81 L CA 0.988 55.444 54.840 -0.640 0.000 0.775 81 L CB -0.390 40.866 42.059 -1.338 0.000 0.913 81 L HN 0.685 nan 8.230 nan 0.000 0.440 82 R N 0.434 120.902 120.500 -0.055 0.000 2.127 82 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 82 R C 1.518 177.844 176.300 0.043 0.000 1.134 82 R CA 1.679 57.816 56.100 0.062 0.000 0.975 82 R CB -0.125 30.217 30.300 0.071 0.000 0.865 82 R HN 0.360 nan 8.270 nan 0.000 0.447 83 D N -0.320 120.089 120.400 0.016 0.000 2.310 83 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 83 D C 1.355 177.664 176.300 0.014 0.000 0.965 83 D CA 1.165 55.178 54.000 0.022 0.000 0.879 83 D CB 0.376 41.193 40.800 0.029 0.000 0.921 83 D HN 0.314 nan 8.370 nan 0.000 0.510 84 V N -3.529 116.382 119.914 -0.005 0.000 3.253 84 V HA 0.523 4.643 4.120 -0.000 0.000 0.320 84 V C 1.811 177.955 176.094 0.084 0.000 1.442 84 V CA 0.223 62.528 62.300 0.009 0.000 1.097 84 V CB 0.260 32.059 31.823 -0.041 0.000 1.008 84 V HN -0.031 nan 8.190 nan 0.000 0.463 85 A N 0.697 123.600 122.820 0.139 0.000 1.940 85 A HA -0.280 4.039 4.320 -0.000 0.000 0.219 85 A C 2.188 179.836 177.584 0.107 0.000 1.176 85 A CA 2.492 54.659 52.037 0.216 0.000 0.631 85 A CB -0.464 18.644 19.000 0.180 0.000 0.814 85 A HN 0.683 nan 8.150 nan 0.000 0.446 86 Q N -0.616 119.224 119.800 0.067 0.000 2.079 86 Q HA -0.237 4.103 4.340 -0.000 0.000 0.200 86 Q C 1.830 177.850 176.000 0.034 0.000 0.974 86 Q CA 1.904 57.730 55.803 0.039 0.000 0.840 86 Q CB -0.113 28.643 28.738 0.029 0.000 0.898 86 Q HN 0.713 nan 8.270 nan 0.000 0.430 87 E N 0.423 120.648 120.200 0.041 0.000 2.110 87 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 87 E C 1.787 178.412 176.600 0.040 0.000 0.988 87 E CA 1.275 57.695 56.400 0.035 0.000 0.804 87 E CB -0.254 29.465 29.700 0.031 0.000 0.745 87 E HN 0.489 nan 8.360 nan 0.000 0.458 88 A N 0.419 123.281 122.820 0.070 0.000 2.015 88 A HA -0.123 4.196 4.320 -0.000 0.000 0.219 88 A C 1.933 179.521 177.584 0.006 0.000 1.163 88 A CA 0.862 52.942 52.037 0.072 0.000 0.646 88 A CB -0.325 18.793 19.000 0.196 0.000 0.806 88 A HN 0.158 nan 8.150 nan 0.000 0.448 89 L N -0.507 120.716 121.223 -0.000 0.000 2.217 89 L HA 0.015 4.354 4.340 -0.000 0.000 0.211 89 L C 2.270 179.130 176.870 -0.017 0.000 1.107 89 L CA 1.629 56.454 54.840 -0.025 0.000 0.783 89 L CB -0.968 41.080 42.059 -0.019 0.000 0.919 89 L HN 0.381 nan 8.230 nan 0.000 0.442 90 G N -1.844 106.954 108.800 -0.003 0.000 3.314 90 G HA2 0.276 4.235 3.960 -0.000 0.000 0.238 90 G HA3 0.276 4.235 3.960 -0.000 0.000 0.238 90 G C 0.021 174.924 174.900 0.004 0.000 1.184 90 G CA 0.084 45.184 45.100 0.000 0.000 0.806 90 G HN 0.082 nan 8.290 nan 0.000 0.536 91 V N -0.776 119.137 119.914 -0.000 0.000 3.001 91 V HA 0.644 4.764 4.120 -0.000 0.000 0.314 91 V C 0.748 176.839 176.094 -0.006 0.000 1.099 91 V CA -0.009 62.295 62.300 0.006 0.000 0.989 91 V CB 1.985 33.813 31.823 0.008 0.000 1.040 91 V HN 0.141 nan 8.190 nan 0.000 0.434 92 A N 3.166 125.996 122.820 0.016 0.000 1.997 92 A HA 0.417 4.736 4.320 -0.000 0.000 0.212 92 A C 0.362 177.875 177.584 -0.119 0.000 1.178 92 A CA 0.492 52.534 52.037 0.009 0.000 0.698 92 A CB 0.294 19.401 19.000 0.177 0.000 0.842 92 A HN 0.624 nan 8.150 nan 0.000 0.458 93 V N 0.983 120.812 119.914 -0.142 0.000 2.531 93 V HA 0.454 4.574 4.120 -0.000 0.000 0.301 93 V C -1.108 174.907 176.094 -0.132 0.000 1.034 93 V CA -0.324 61.818 62.300 -0.264 0.000 0.865 93 V CB 1.492 33.046 31.823 -0.447 0.000 0.995 93 V HN 0.331 nan 8.190 nan 0.000 0.424 94 I N 3.720 124.221 120.570 -0.115 0.000 2.406 94 I HA 0.669 4.839 4.170 -0.000 0.000 0.290 94 I C 0.703 176.805 176.117 -0.024 0.000 0.999 94 I CA -0.251 61.031 61.300 -0.030 0.000 1.124 94 I CB 1.969 39.991 38.000 0.036 0.000 1.289 94 I HN 0.705 nan 8.210 nan 0.000 0.441 95 G N 6.802 115.598 108.800 -0.008 0.000 2.356 95 G HA2 0.769 4.728 3.960 -0.000 0.000 0.322 95 G HA3 0.769 4.728 3.960 -0.000 0.000 0.322 95 G C -0.782 174.117 174.900 -0.001 0.000 1.125 95 G CA -0.395 44.705 45.100 0.000 0.000 0.885 95 G HN 0.494 nan 8.290 nan 0.000 0.467 96 I N 1.802 122.371 120.570 -0.002 0.000 2.410 96 I HA 0.208 4.378 4.170 -0.000 0.000 0.286 96 I C -1.028 175.113 176.117 0.040 0.000 1.009 96 I CA -0.724 60.567 61.300 -0.015 0.000 1.111 96 I CB 2.154 40.105 38.000 -0.081 0.000 1.262 96 I HN 0.303 nan 8.210 nan 0.000 0.443 97 D N 6.295 126.749 120.400 0.090 0.000 2.177 97 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 97 D C -0.082 176.317 176.300 0.165 0.000 1.063 97 D CA 0.228 54.288 54.000 0.099 0.000 0.867 97 D CB 0.862 41.715 40.800 0.089 0.000 1.168 97 D HN 0.546 nan 8.370 nan 0.000 0.445 98 E N 1.694 121.933 120.200 0.065 0.000 2.271 98 E HA -0.187 4.162 4.350 -0.000 0.000 0.223 98 E C 0.930 177.518 176.600 -0.020 0.000 1.223 98 E CA 0.429 56.826 56.400 -0.005 0.000 0.704 98 E CB -1.388 28.394 29.700 0.137 0.000 1.194 98 E HN 0.674 nan 8.360 nan 0.000 0.375 99 G N 1.528 110.325 108.800 -0.004 0.000 2.470 99 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.220 99 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.220 99 G C 1.478 176.332 174.900 -0.076 0.000 1.121 99 G CA 0.941 46.096 45.100 0.091 0.000 0.766 99 G HN 0.489 nan 8.290 nan 0.000 0.553 100 Q N -0.077 119.480 119.800 -0.406 0.000 2.291 100 Q HA -0.078 4.261 4.340 -0.000 0.000 0.206 100 Q C 1.806 177.420 176.000 -0.644 0.000 0.976 100 Q CA 1.003 56.422 55.803 -0.640 0.000 0.875 100 Q CB -0.680 27.303 28.738 -1.259 0.000 0.927 100 Q HN 0.559 nan 8.270 nan 0.000 0.450 101 F N -0.227 119.361 119.950 -0.603 0.000 2.743 101 F HA 0.205 4.732 4.527 -0.000 0.000 0.297 101 F C 0.245 175.590 175.800 -0.759 0.000 1.131 101 F CA -0.472 57.005 58.000 -0.873 0.000 1.426 101 F CB 0.372 38.300 39.000 -1.786 0.000 1.116 101 F HN -0.128 nan 8.300 nan 0.000 0.583 102 F N 1.562 121.438 119.950 -0.125 0.000 2.404 102 F HA 0.268 4.795 4.527 -0.000 0.000 0.358 102 F C -1.601 174.183 175.800 -0.027 0.000 1.120 102 F CA -2.770 55.199 58.000 -0.052 0.000 1.144 102 F CB 0.358 39.313 39.000 -0.076 0.000 1.133 102 F HN -0.217 nan 8.300 nan 0.000 0.495 103 P HA -0.115 nan 4.420 nan 0.000 0.223 103 P C 0.459 177.826 177.300 0.111 0.000 1.151 103 P CA 1.089 64.255 63.100 0.110 0.000 0.787 103 P CB 0.110 31.869 31.700 0.098 0.000 0.788 104 D N -1.332 119.149 120.400 0.136 0.000 2.388 104 D HA 0.022 4.662 4.640 -0.000 0.000 0.221 104 D C 1.477 177.844 176.300 0.111 0.000 1.133 104 D CA -0.569 53.497 54.000 0.111 0.000 0.831 104 D CB -0.911 39.950 40.800 0.103 0.000 0.962 104 D HN 0.052 nan 8.370 nan 0.000 0.502 105 I N 0.359 120.995 120.570 0.110 0.000 2.151 105 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 105 I C 1.855 178.040 176.117 0.112 0.000 1.080 105 I CA 1.297 62.652 61.300 0.092 0.000 1.339 105 I CB 0.082 38.134 38.000 0.087 0.000 1.039 105 I HN -0.052 nan 8.210 nan 0.000 0.409 106 V N 2.009 121.974 119.914 0.085 0.000 2.270 106 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 106 V C 2.609 178.743 176.094 0.067 0.000 1.043 106 V CA 2.147 64.484 62.300 0.063 0.000 1.014 106 V CB -1.105 30.744 31.823 0.043 0.000 0.645 106 V HN 0.565 nan 8.190 nan 0.000 0.447 107 E N 0.025 120.272 120.200 0.078 0.000 2.106 107 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 107 E C 2.180 178.824 176.600 0.074 0.000 0.984 107 E CA 1.546 57.984 56.400 0.063 0.000 0.806 107 E CB -0.755 28.981 29.700 0.061 0.000 0.750 107 E HN 0.573 nan 8.360 nan 0.000 0.458 108 F N 1.970 121.902 119.950 -0.030 0.000 2.075 108 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 108 F C 2.395 178.161 175.800 -0.058 0.000 1.113 108 F CA 1.640 59.609 58.000 -0.051 0.000 1.218 108 F CB -0.423 38.529 39.000 -0.080 0.000 0.984 108 F HN 0.019 nan 8.300 nan 0.000 0.472 109 C N 0.272 119.626 119.300 0.091 0.000 2.429 109 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 109 C C 2.672 177.597 174.990 -0.108 0.000 1.262 109 C CA 1.420 60.424 59.018 -0.025 0.000 1.733 109 C CB -1.127 26.648 27.740 0.057 0.000 2.010 109 C HN 0.597 nan 8.230 nan 0.000 0.483 110 E N 1.391 121.553 120.200 -0.064 0.000 2.077 110 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 110 E C 2.123 178.661 176.600 -0.104 0.000 0.989 110 E CA 1.782 58.143 56.400 -0.065 0.000 0.800 110 E CB -0.367 29.314 29.700 -0.031 0.000 0.746 110 E HN 0.517 nan 8.360 nan 0.000 0.452 111 A N 0.254 122.993 122.820 -0.136 0.000 1.898 111 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 111 A C 2.143 179.595 177.584 -0.220 0.000 1.181 111 A CA 1.761 53.703 52.037 -0.158 0.000 0.620 111 A CB -0.428 18.481 19.000 -0.152 0.000 0.819 111 A HN 0.263 nan 8.150 nan 0.000 0.442 112 M N -0.368 119.022 119.600 -0.349 0.000 2.132 112 M HA -0.050 4.429 4.480 -0.000 0.000 0.263 112 M C 2.481 178.654 176.300 -0.212 0.000 1.065 112 M CA 1.514 56.604 55.300 -0.350 0.000 1.122 112 M CB -1.537 30.736 32.600 -0.545 0.000 1.365 112 M HN 0.478 nan 8.290 nan 0.000 0.411 113 A N 0.644 123.360 122.820 -0.174 0.000 1.930 113 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 113 A C 1.941 179.469 177.584 -0.093 0.000 1.175 113 A CA 1.549 53.515 52.037 -0.118 0.000 0.627 113 A CB -0.679 18.266 19.000 -0.091 0.000 0.815 113 A HN 0.472 nan 8.150 nan 0.000 0.443 114 N N 0.392 119.037 118.700 -0.091 0.000 2.381 114 N HA -0.008 4.732 4.740 -0.000 0.000 0.182 114 N C 1.363 176.831 175.510 -0.069 0.000 1.025 114 N CA 1.159 54.167 53.050 -0.069 0.000 0.888 114 N CB -0.358 38.092 38.487 -0.062 0.000 0.965 114 N HN 0.462 nan 8.380 nan 0.000 0.438 115 A N -0.298 122.469 122.820 -0.089 0.000 2.278 115 A HA 0.466 4.786 4.320 -0.000 0.000 0.212 115 A C 1.380 178.922 177.584 -0.070 0.000 1.213 115 A CA 0.536 52.526 52.037 -0.079 0.000 0.840 115 A CB -0.356 18.587 19.000 -0.096 0.000 0.866 115 A HN 0.269 nan 8.150 nan 0.000 0.489 116 G N -0.777 107.981 108.800 -0.070 0.000 2.141 116 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.231 116 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.231 116 G C 0.115 174.973 174.900 -0.071 0.000 0.984 116 G CA 0.438 45.504 45.100 -0.056 0.000 0.660 116 G HN 0.529 nan 8.290 nan 0.000 0.525 117 K N 0.689 121.027 120.400 -0.102 0.000 2.118 117 K HA 0.634 4.954 4.320 -0.000 0.000 0.264 117 K C 0.383 176.887 176.600 -0.161 0.000 1.000 117 K CA -0.065 56.144 56.287 -0.130 0.000 0.929 117 K CB 0.963 33.376 32.500 -0.144 0.000 1.021 117 K HN 0.041 nan 8.250 nan 0.000 0.463 118 T N 1.766 116.180 114.554 -0.232 0.000 2.728 118 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 118 T C -0.713 173.851 174.700 -0.226 0.000 0.940 118 T CA -0.608 61.325 62.100 -0.278 0.000 1.013 118 T CB 0.302 68.849 68.868 -0.534 0.000 0.912 118 T HN 0.135 nan 8.240 nan 0.000 0.484 119 V N 6.109 125.937 119.914 -0.144 0.000 2.384 119 V HA 0.519 4.639 4.120 -0.000 0.000 0.287 119 V C -0.081 175.980 176.094 -0.055 0.000 1.020 119 V CA -0.818 61.432 62.300 -0.084 0.000 0.850 119 V CB 1.263 33.053 31.823 -0.056 0.000 0.987 119 V HN 0.774 nan 8.190 nan 0.000 0.436 120 I N 5.003 125.551 120.570 -0.037 0.000 2.406 120 I HA 0.556 4.726 4.170 -0.000 0.000 0.290 120 I C -0.774 175.342 176.117 -0.001 0.000 0.999 120 I CA -0.792 60.499 61.300 -0.014 0.000 1.124 120 I CB 2.112 40.111 38.000 -0.001 0.000 1.289 120 I HN 0.272 nan 8.210 nan 0.000 0.441 121 V N 5.343 125.256 119.914 -0.001 0.000 2.444 121 V HA 0.633 4.753 4.120 -0.000 0.000 0.294 121 V C 0.150 176.237 176.094 -0.012 0.000 1.022 121 V CA -0.575 61.724 62.300 -0.002 0.000 0.850 121 V CB 1.656 33.478 31.823 -0.001 0.000 0.992 121 V HN 0.823 nan 8.190 nan 0.000 0.426 122 A N 4.111 126.924 122.820 -0.012 0.000 2.290 122 A HA 0.979 5.299 4.320 -0.000 0.000 0.310 122 A C 0.056 177.603 177.584 -0.061 0.000 1.202 122 A CA 0.082 52.101 52.037 -0.029 0.000 0.837 122 A CB 1.056 20.045 19.000 -0.018 0.000 1.139 122 A HN 1.613 nan 8.150 nan 0.000 0.509 123 A N 1.896 124.658 122.820 -0.097 0.000 2.605 123 A HA 0.594 4.914 4.320 -0.000 0.000 0.294 123 A C -1.439 176.034 177.584 -0.185 0.000 1.062 123 A CA -0.583 51.349 52.037 -0.174 0.000 0.682 123 A CB 0.605 19.503 19.000 -0.170 0.000 1.278 123 A HN 0.810 nan 8.150 nan 0.000 0.410 124 L N 2.486 123.536 121.223 -0.288 0.000 2.410 124 L HA 0.212 4.551 4.340 -0.000 0.000 0.273 124 L C 1.552 178.351 176.870 -0.117 0.000 1.152 124 L CA 0.577 55.295 54.840 -0.205 0.000 0.855 124 L CB 0.493 42.400 42.059 -0.254 0.000 1.129 124 L HN 0.883 nan 8.230 nan 0.000 0.463 125 D N 1.319 121.699 120.400 -0.034 0.000 2.213 125 D HA 0.006 4.646 4.640 -0.000 0.000 0.205 125 D C 0.646 176.987 176.300 0.069 0.000 0.961 125 D CA 0.500 54.504 54.000 0.006 0.000 0.853 125 D CB 0.476 41.275 40.800 -0.001 0.000 0.967 125 D HN 0.511 nan 8.370 nan 0.000 0.496 126 G N 0.626 109.482 108.800 0.093 0.000 2.482 126 G HA2 0.451 4.411 3.960 -0.000 0.000 0.317 126 G HA3 0.451 4.411 3.960 -0.000 0.000 0.317 126 G C 0.059 175.039 174.900 0.132 0.000 1.241 126 G CA -0.276 44.873 45.100 0.081 0.000 0.967 126 G HN 0.176 nan 8.290 nan 0.000 0.482 127 T N -1.302 113.205 114.554 -0.079 0.000 2.729 127 T HA 0.245 4.595 4.350 -0.000 0.000 0.298 127 T C 1.486 176.178 174.700 -0.012 0.000 1.013 127 T CA 0.246 62.214 62.100 -0.219 0.000 0.957 127 T CB 0.380 68.937 68.868 -0.517 0.000 1.130 127 T HN 0.883 nan 8.240 nan 0.000 0.526 128 F N -0.556 119.401 119.950 0.012 0.000 2.494 128 F HA 0.125 4.652 4.527 0.000 0.000 0.298 128 F C 2.133 178.027 175.800 0.157 0.000 1.106 128 F CA 0.369 58.461 58.000 0.155 0.000 1.452 128 F CB -0.757 38.372 39.000 0.215 0.000 1.085 128 F HN 0.463 nan 8.300 nan 0.000 0.569 129 Q N 0.496 119.880 119.800 -0.694 0.000 2.319 129 Q HA 0.206 4.546 4.340 -0.000 0.000 0.202 129 Q C 0.066 175.894 176.000 -0.287 0.000 0.896 129 Q CA -0.208 55.279 55.803 -0.526 0.000 0.942 129 Q CB 0.116 28.410 28.738 -0.740 0.000 1.083 129 Q HN 0.394 nan 8.270 nan 0.000 0.510 130 R N 0.368 120.706 120.500 -0.270 0.000 3.651 130 R HA -0.172 4.168 4.340 -0.000 0.000 0.292 130 R C -0.771 175.412 176.300 -0.196 0.000 1.161 130 R CA 0.797 56.729 56.100 -0.280 0.000 0.787 130 R CB -1.681 28.302 30.300 -0.529 0.000 1.249 130 R HN 0.145 nan 8.270 nan 0.000 0.476 131 K N 0.473 120.757 120.400 -0.193 0.000 2.166 131 K HA 0.419 4.738 4.320 -0.000 0.000 0.245 131 K C -2.431 174.106 176.600 -0.106 0.000 0.967 131 K CA -2.222 53.976 56.287 -0.149 0.000 0.863 131 K CB 1.148 33.540 32.500 -0.179 0.000 1.107 131 K HN -0.259 nan 8.250 nan 0.000 0.436 132 P HA -0.101 nan 4.420 nan 0.000 0.262 132 P C -1.024 176.282 177.300 0.011 0.000 1.182 132 P CA 0.509 63.602 63.100 -0.010 0.000 0.761 132 P CB 0.160 31.854 31.700 -0.009 0.000 0.795 133 F N 3.838 123.730 119.950 -0.096 0.000 2.368 133 F HA 0.385 4.912 4.527 -0.001 0.000 0.362 133 F C 1.406 177.128 175.800 -0.130 0.000 1.137 133 F CA 0.316 58.239 58.000 -0.129 0.000 1.161 133 F CB -0.030 38.858 39.000 -0.188 0.000 1.265 133 F HN 0.644 nan 8.300 nan 0.000 0.530 134 G N 3.615 112.564 108.800 0.248 0.000 2.574 134 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.286 134 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.286 134 G C 0.649 175.590 174.900 0.068 0.000 1.212 134 G CA 0.145 45.328 45.100 0.138 0.000 0.979 134 G HN 1.158 nan 8.290 nan 0.000 0.557 135 A N -0.910 121.937 122.820 0.045 0.000 2.387 135 A HA 0.585 4.905 4.320 -0.000 0.000 0.234 135 A C 2.141 179.737 177.584 0.019 0.000 1.253 135 A CA 1.078 53.134 52.037 0.032 0.000 0.894 135 A CB -0.089 18.934 19.000 0.038 0.000 0.963 135 A HN 0.846 nan 8.150 nan 0.000 0.508 136 I N 0.120 120.694 120.570 0.007 0.000 2.361 136 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 136 I C 1.821 177.935 176.117 -0.006 0.000 1.133 136 I CA 1.407 62.699 61.300 -0.014 0.000 1.413 136 I CB -0.315 37.646 38.000 -0.065 0.000 1.073 136 I HN 0.383 nan 8.210 nan 0.000 0.424 137 L N 0.220 121.445 121.223 0.002 0.000 2.376 137 L HA -0.151 4.189 4.340 -0.000 0.000 0.219 137 L C 1.867 178.739 176.870 0.003 0.000 1.133 137 L CA 0.474 55.315 54.840 0.001 0.000 0.816 137 L CB -0.771 41.291 42.059 0.003 0.000 0.933 137 L HN 0.247 nan 8.230 nan 0.000 0.449 138 N N 0.394 119.098 118.700 0.007 0.000 2.443 138 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 138 N C 1.849 177.363 175.510 0.007 0.000 1.037 138 N CA 0.975 54.030 53.050 0.008 0.000 0.896 138 N CB -0.027 38.468 38.487 0.014 0.000 0.959 138 N HN 0.400 nan 8.380 nan 0.000 0.442 139 L N 0.230 121.456 121.223 0.005 0.000 2.217 139 L HA -0.067 4.273 4.340 -0.000 0.000 0.211 139 L C 1.999 178.868 176.870 -0.001 0.000 1.107 139 L CA 0.467 55.309 54.840 0.003 0.000 0.783 139 L CB -0.172 41.888 42.059 0.003 0.000 0.919 139 L HN -0.040 nan 8.230 nan 0.000 0.442 140 V N 0.728 120.640 119.914 -0.003 0.000 2.287 140 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 140 V C -0.208 175.883 176.094 -0.004 0.000 1.053 140 V CA 1.970 64.267 62.300 -0.004 0.000 1.027 140 V CB -1.706 30.114 31.823 -0.004 0.000 0.646 140 V HN 0.388 nan 8.190 nan 0.000 0.447 141 P HA -0.038 nan 4.420 nan 0.000 0.230 141 P C 1.411 178.708 177.300 -0.004 0.000 1.158 141 P CA 1.119 64.218 63.100 -0.003 0.000 0.769 141 P CB -0.050 31.649 31.700 -0.002 0.000 0.807 142 L N -2.460 118.761 121.223 -0.005 0.000 2.554 142 L HA 0.255 4.595 4.340 -0.000 0.000 0.225 142 L C 1.087 177.951 176.870 -0.011 0.000 1.104 142 L CA -0.324 54.512 54.840 -0.008 0.000 0.866 142 L CB -0.274 41.781 42.059 -0.007 0.000 1.047 142 L HN -0.160 nan 8.230 nan 0.000 0.468 143 A N 0.540 123.354 122.820 -0.009 0.000 2.306 143 A HA 0.338 4.657 4.320 -0.000 0.000 0.314 143 A C 1.022 178.601 177.584 -0.008 0.000 1.164 143 A CA -0.522 51.509 52.037 -0.010 0.000 0.822 143 A CB 0.527 19.523 19.000 -0.008 0.000 1.130 143 A HN 0.258 nan 8.150 nan 0.000 0.496 144 E N 1.028 121.223 120.200 -0.009 0.000 2.371 144 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 144 E C 0.304 176.903 176.600 -0.002 0.000 1.012 144 E CA 0.797 57.194 56.400 -0.005 0.000 0.860 144 E CB 0.096 29.793 29.700 -0.005 0.000 0.811 144 E HN 0.385 nan 8.360 nan 0.000 0.502 145 S N 0.298 115.997 115.700 -0.002 0.000 2.619 145 S HA 0.488 4.958 4.470 -0.000 0.000 0.280 145 S C -1.357 173.241 174.600 -0.003 0.000 1.150 145 S CA -0.648 57.551 58.200 -0.000 0.000 0.978 145 S CB 1.685 64.889 63.200 0.005 0.000 1.041 145 S HN -0.031 nan 8.310 nan 0.000 0.485 146 V N 5.054 124.965 119.914 -0.004 0.000 2.623 146 V HA 0.695 4.815 4.120 -0.000 0.000 0.304 146 V C -0.411 175.678 176.094 -0.008 0.000 1.054 146 V CA -0.575 61.721 62.300 -0.007 0.000 0.882 146 V CB 1.671 33.489 31.823 -0.008 0.000 1.002 146 V HN 0.962 nan 8.190 nan 0.000 0.424 147 V N 1.956 121.863 119.914 -0.011 0.000 2.914 147 V HA 0.753 4.873 4.120 -0.000 0.000 0.314 147 V C -0.765 175.318 176.094 -0.018 0.000 1.084 147 V CA -0.974 61.318 62.300 -0.013 0.000 0.963 147 V CB 2.099 33.916 31.823 -0.011 0.000 1.025 147 V HN 0.823 nan 8.190 nan 0.000 0.432 148 K N 3.596 123.984 120.400 -0.021 0.000 2.425 148 K HA 0.638 4.958 4.320 -0.000 0.000 0.259 148 K C -0.909 175.672 176.600 -0.032 0.000 0.978 148 K CA -0.707 55.562 56.287 -0.030 0.000 0.883 148 K CB 1.396 33.875 32.500 -0.034 0.000 1.110 148 K HN 0.856 nan 8.250 nan 0.000 0.436 149 L N 1.704 122.908 121.223 -0.033 0.000 2.475 149 L HA 0.349 4.689 4.340 -0.000 0.000 0.253 149 L C 0.624 177.472 176.870 -0.037 0.000 1.198 149 L CA -0.386 54.437 54.840 -0.027 0.000 0.814 149 L CB 1.374 43.421 42.059 -0.020 0.000 1.134 149 L HN 0.588 nan 8.230 nan 0.000 0.478 150 T N -0.060 114.479 114.554 -0.025 0.000 2.893 150 T HA 0.714 5.063 4.350 -0.000 0.000 0.291 150 T C -0.588 174.114 174.700 0.003 0.000 1.028 150 T CA -0.346 61.736 62.100 -0.029 0.000 0.995 150 T CB 1.845 70.695 68.868 -0.030 0.000 1.051 150 T HN 0.697 nan 8.240 nan 0.000 0.470 151 A N 2.135 124.963 122.820 0.014 0.000 2.347 151 A HA 0.875 5.195 4.320 -0.000 0.000 0.301 151 A C -0.788 176.833 177.584 0.061 0.000 1.163 151 A CA -0.568 51.509 52.037 0.067 0.000 0.860 151 A CB 0.972 20.049 19.000 0.128 0.000 1.367 151 A HN 0.638 nan 8.150 nan 0.000 0.461 152 V N 0.170 120.134 119.914 0.085 0.000 2.439 152 V HA 0.234 4.354 4.120 -0.000 0.000 0.282 152 V C 0.466 176.606 176.094 0.076 0.000 1.039 152 V CA -0.705 61.646 62.300 0.084 0.000 0.913 152 V CB 0.931 32.815 31.823 0.103 0.000 0.983 152 V HN 0.948 nan 8.190 nan 0.000 0.460 153 C N 6.632 125.962 119.300 0.049 0.000 2.638 153 C HA 0.118 4.578 4.460 -0.000 0.000 0.410 153 C C 1.798 176.719 174.990 -0.115 0.000 1.404 153 C CA -0.014 58.995 59.018 -0.015 0.000 1.651 153 C CB -1.023 26.692 27.740 -0.042 0.000 2.495 153 C HN 0.970 nan 8.230 nan 0.000 0.606 154 M N 3.360 122.863 119.600 -0.163 0.000 2.659 154 M HA 0.009 4.489 4.480 -0.000 0.000 0.243 154 M C 1.686 177.697 176.300 -0.481 0.000 1.111 154 M CA 1.335 56.455 55.300 -0.300 0.000 1.070 154 M CB -0.057 32.222 32.600 -0.534 0.000 1.525 154 M HN 0.780 nan 8.290 nan 0.000 0.517 155 E N -1.289 118.624 120.200 -0.480 0.000 2.364 155 E HA 0.001 4.351 4.350 -0.000 0.000 0.203 155 E C 1.600 177.797 176.600 -0.672 0.000 0.888 155 E CA 0.630 56.759 56.400 -0.452 0.000 0.989 155 E CB 0.553 30.163 29.700 -0.150 0.000 0.985 155 E HN 0.655 nan 8.360 nan 0.000 0.499 156 C N -1.345 117.565 119.300 -0.650 0.000 3.724 156 C HA 0.399 4.858 4.460 -0.000 0.000 0.327 156 C C 0.658 175.442 174.990 -0.343 0.000 1.490 156 C CA -0.514 58.219 59.018 -0.476 0.000 1.825 156 C CB -0.948 26.701 27.740 -0.152 0.000 2.613 156 C HN 0.509 nan 8.230 nan 0.000 0.692 157 F N 0.310 120.262 119.950 0.003 0.000 2.953 157 F HA -0.185 4.342 4.527 -0.000 0.000 0.292 157 F C 1.004 176.807 175.800 0.005 0.000 0.747 157 F CA 0.887 58.885 58.000 -0.004 0.000 1.222 157 F CB -2.051 36.943 39.000 -0.010 0.000 1.457 157 F HN 0.367 nan 8.300 nan 0.000 0.383 158 R N 0.880 121.437 120.500 0.094 0.000 2.519 158 R HA 0.367 4.706 4.340 -0.000 0.000 0.244 158 R C 0.608 176.939 176.300 0.052 0.000 1.241 158 R CA -0.862 55.281 56.100 0.070 0.000 1.120 158 R CB 0.353 30.682 30.300 0.049 0.000 1.333 158 R HN 0.189 nan 8.270 nan 0.000 0.587 159 E N 0.315 120.534 120.200 0.032 0.000 2.376 159 E HA 0.141 4.491 4.350 -0.000 0.000 0.266 159 E C -0.910 175.683 176.600 -0.013 0.000 1.009 159 E CA -0.038 56.368 56.400 0.010 0.000 0.902 159 E CB 1.163 30.860 29.700 -0.005 0.000 0.972 159 E HN 0.435 nan 8.360 nan 0.000 0.439 160 A N 2.123 124.930 122.820 -0.021 0.000 2.318 160 A HA 0.572 4.892 4.320 -0.000 0.000 0.324 160 A C 0.305 177.793 177.584 -0.161 0.000 1.170 160 A CA -0.220 51.786 52.037 -0.052 0.000 0.810 160 A CB 1.464 20.483 19.000 0.032 0.000 1.198 160 A HN 0.671 nan 8.150 nan 0.000 0.484 161 A N 1.821 124.397 122.820 -0.407 0.000 2.324 161 A HA 0.560 4.880 4.320 -0.000 0.000 0.220 161 A C 0.057 177.255 177.584 -0.644 0.000 1.209 161 A CA 0.364 52.026 52.037 -0.624 0.000 0.918 161 A CB 0.123 18.572 19.000 -0.919 0.000 0.959 161 A HN 0.756 nan 8.150 nan 0.000 0.507 162 Y N -1.242 119.062 120.300 0.007 0.000 2.633 162 Y HA 0.605 5.155 4.550 -0.001 0.000 0.339 162 Y C 0.029 175.990 175.900 0.101 0.000 1.045 162 Y CA -1.090 57.005 58.100 -0.008 0.000 1.098 162 Y CB 1.598 39.974 38.460 -0.140 0.000 1.296 162 Y HN -0.132 nan 8.280 nan 0.000 0.494 163 T N 1.416 116.158 114.554 0.312 0.000 2.792 163 T HA 0.354 4.703 4.350 -0.000 0.000 0.280 163 T C -0.922 174.058 174.700 0.466 0.000 0.990 163 T CA -1.026 61.273 62.100 0.332 0.000 0.960 163 T CB 1.068 70.041 68.868 0.174 0.000 0.939 163 T HN 0.453 nan 8.240 nan 0.000 0.439 164 K N 2.586 123.265 120.400 0.464 0.000 2.185 164 K HA 0.467 4.787 4.320 -0.000 0.000 0.269 164 K C -0.086 176.716 176.600 0.338 0.000 0.987 164 K CA -0.890 55.609 56.287 0.354 0.000 0.865 164 K CB 1.169 33.771 32.500 0.171 0.000 1.090 164 K HN 0.465 nan 8.250 nan 0.000 0.450 165 R N 4.890 125.545 120.500 0.258 0.000 2.340 165 R HA 0.152 4.492 4.340 -0.000 0.000 0.300 165 R C 0.404 176.607 176.300 -0.162 0.000 1.069 165 R CA -0.172 55.896 56.100 -0.054 0.000 0.984 165 R CB 0.462 30.615 30.300 -0.246 0.000 1.003 165 R HN 0.849 nan 8.270 nan 0.000 0.459 166 L N 3.152 124.212 121.223 -0.273 0.000 2.095 166 L HA 0.135 4.475 4.340 -0.000 0.000 0.204 166 L C 1.614 178.359 176.870 -0.208 0.000 1.080 166 L CA 0.958 55.648 54.840 -0.250 0.000 0.759 166 L CB -0.489 41.389 42.059 -0.301 0.000 0.914 166 L HN 0.805 nan 8.230 nan 0.000 0.439 167 G N -0.557 108.099 108.800 -0.240 0.000 2.489 167 G HA2 0.197 4.157 3.960 -0.000 0.000 0.271 167 G HA3 0.197 4.157 3.960 -0.000 0.000 0.271 167 G C 0.827 175.624 174.900 -0.172 0.000 1.427 167 G CA 0.506 45.491 45.100 -0.191 0.000 1.057 167 G HN 0.250 nan 8.290 nan 0.000 0.532 168 T N -2.072 112.397 114.554 -0.142 0.000 3.044 168 T HA 0.187 4.537 4.350 -0.000 0.000 0.260 168 T C 0.678 175.309 174.700 -0.115 0.000 1.019 168 T CA 0.157 62.193 62.100 -0.105 0.000 0.921 168 T CB -0.075 68.753 68.868 -0.067 0.000 1.053 168 T HN 0.617 nan 8.240 nan 0.000 0.533 169 E N 1.784 121.885 120.200 -0.165 0.000 2.442 169 E HA 0.104 4.454 4.350 -0.000 0.000 0.262 169 E C -0.131 176.355 176.600 -0.190 0.000 1.004 169 E CA -0.029 56.278 56.400 -0.156 0.000 0.928 169 E CB 1.192 30.795 29.700 -0.162 0.000 0.937 169 E HN 0.340 nan 8.360 nan 0.000 0.446 170 K N 0.613 120.968 120.400 -0.074 0.000 2.370 170 K HA -0.002 4.318 4.320 -0.000 0.000 0.194 170 K C 0.494 177.161 176.600 0.112 0.000 1.070 170 K CA -0.032 56.282 56.287 0.046 0.000 0.998 170 K CB 0.353 32.895 32.500 0.069 0.000 0.911 170 K HN 0.615 nan 8.250 nan 0.000 0.533 171 E N 1.499 121.721 120.200 0.036 0.000 2.398 171 E HA -0.018 4.332 4.350 -0.000 0.000 0.263 171 E C 0.979 177.649 176.600 0.118 0.000 1.046 171 E CA -0.033 56.413 56.400 0.076 0.000 0.908 171 E CB 1.193 30.922 29.700 0.048 0.000 0.963 171 E HN -0.244 nan 8.360 nan 0.000 0.431 172 V N 1.797 121.808 119.914 0.161 0.000 2.237 172 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 172 V C 1.475 177.689 176.094 0.201 0.000 1.046 172 V CA 2.109 64.508 62.300 0.167 0.000 1.007 172 V CB -0.690 31.125 31.823 -0.013 0.000 0.638 172 V HN 0.820 nan 8.190 nan 0.000 0.445 173 E N 0.886 121.235 120.200 0.249 0.000 1.944 173 E HA 0.259 4.609 4.350 -0.000 0.000 0.272 173 E C -1.348 175.386 176.600 0.223 0.000 1.195 173 E CA -0.106 56.512 56.400 0.363 0.000 0.926 173 E CB 0.359 30.264 29.700 0.341 0.000 1.051 173 E HN 0.276 nan 8.360 nan 0.000 0.404 174 V N 6.842 126.915 119.914 0.265 0.000 2.419 174 V HA 0.269 4.389 4.120 -0.000 0.000 0.287 174 V C -0.052 176.209 176.094 0.279 0.000 1.017 174 V CA -0.733 61.674 62.300 0.178 0.000 0.844 174 V CB 1.215 33.071 31.823 0.055 0.000 1.011 174 V HN 0.631 nan 8.190 nan 0.000 0.429 175 I N 4.204 124.880 120.570 0.177 0.000 2.588 175 I HA 0.666 4.836 4.170 -0.000 0.000 0.283 175 I C 0.980 177.222 176.117 0.208 0.000 1.119 175 I CA 1.236 62.644 61.300 0.181 0.000 1.419 175 I CB 1.058 39.092 38.000 0.056 0.000 1.394 175 I HN 0.822 nan 8.210 nan 0.000 0.562 176 G N 3.091 112.061 108.800 0.284 0.000 2.338 176 G HA2 0.517 4.477 3.960 -0.000 0.000 0.295 176 G HA3 0.517 4.477 3.960 -0.000 0.000 0.295 176 G C -0.851 174.271 174.900 0.369 0.000 1.461 176 G CA -0.192 45.080 45.100 0.286 0.000 0.817 176 G HN 0.844 nan 8.290 nan 0.000 0.556 177 G N -1.155 107.855 108.800 0.350 0.000 3.175 177 G HA2 0.676 4.636 3.960 -0.000 0.000 0.153 177 G HA3 0.676 4.636 3.960 -0.000 0.000 0.153 177 G C 1.395 176.637 174.900 0.570 0.000 1.216 177 G CA 0.703 46.073 45.100 0.449 0.000 0.943 177 G HN 1.682 nan 8.290 nan 0.000 0.611 178 A N 0.268 123.356 122.820 0.447 0.000 2.172 178 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 178 A C 1.847 179.551 177.584 0.200 0.000 1.154 178 A CA 1.989 54.171 52.037 0.241 0.000 0.701 178 A CB -0.575 18.352 19.000 -0.122 0.000 0.789 178 A HN 0.607 nan 8.150 nan 0.000 0.465 179 D N -0.024 120.474 120.400 0.163 0.000 2.178 179 D HA -0.151 4.488 4.640 -0.000 0.000 0.202 179 D C 1.437 177.743 176.300 0.009 0.000 0.974 179 D CA 1.240 55.286 54.000 0.077 0.000 0.841 179 D CB -0.210 40.626 40.800 0.061 0.000 0.953 179 D HN 0.472 nan 8.370 nan 0.000 0.478 180 K N -1.432 118.984 120.400 0.027 0.000 2.391 180 K HA 0.131 4.451 4.320 -0.000 0.000 0.197 180 K C -0.285 176.086 176.600 -0.381 0.000 1.087 180 K CA 0.017 56.172 56.287 -0.220 0.000 1.012 180 K CB 1.070 33.386 32.500 -0.307 0.000 0.925 180 K HN 0.142 nan 8.250 nan 0.000 0.547 181 Y N -0.526 119.872 120.300 0.165 0.000 2.524 181 Y HA 0.340 4.890 4.550 -0.000 0.000 0.347 181 Y C -0.423 175.751 175.900 0.457 0.000 1.005 181 Y CA -1.268 56.986 58.100 0.257 0.000 1.025 181 Y CB 1.580 40.236 38.460 0.326 0.000 1.275 181 Y HN -0.081 nan 8.280 nan 0.000 0.460 182 H N 0.160 119.492 119.070 0.437 0.000 2.489 182 H HA 0.426 4.981 4.556 -0.000 0.000 0.343 182 H C -0.640 174.937 175.328 0.416 0.000 1.086 182 H CA -1.738 54.500 56.048 0.317 0.000 1.198 182 H CB 1.787 31.634 29.762 0.143 0.000 1.490 182 H HN 0.618 nan 8.280 nan 0.000 0.504 183 S N 1.947 117.977 115.700 0.550 0.000 2.549 183 S HA 0.503 4.973 4.470 -0.000 0.000 0.279 183 S C 0.171 174.916 174.600 0.241 0.000 1.321 183 S CA -0.555 57.888 58.200 0.405 0.000 1.054 183 S CB 0.825 64.282 63.200 0.430 0.000 0.899 183 S HN 0.315 nan 8.310 nan 0.000 0.497 184 V N 2.027 122.076 119.914 0.226 0.000 3.048 184 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 184 V C 0.282 176.495 176.094 0.198 0.000 1.214 184 V CA -0.972 61.452 62.300 0.206 0.000 0.984 184 V CB 1.915 33.906 31.823 0.281 0.000 1.054 184 V HN 1.422 nan 8.190 nan 0.000 0.430 185 C N 3.755 123.150 119.300 0.157 0.000 2.553 185 C HA 0.502 4.962 4.460 -0.000 0.000 0.345 185 C C 2.052 177.249 174.990 0.345 0.000 1.369 185 C CA -0.009 59.109 59.018 0.167 0.000 2.447 185 C CB 0.285 28.086 27.740 0.102 0.000 2.358 185 C HN 1.086 nan 8.230 nan 0.000 0.676 186 R N -0.102 120.637 120.500 0.398 0.000 2.096 186 R HA -0.115 4.225 4.340 -0.000 0.000 0.240 186 R C 2.013 178.525 176.300 0.352 0.000 1.139 186 R CA 2.065 58.417 56.100 0.420 0.000 0.952 186 R CB -0.460 30.066 30.300 0.377 0.000 0.854 186 R HN 0.882 nan 8.270 nan 0.000 0.436 187 L N -0.179 121.202 121.223 0.263 0.000 2.056 187 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 187 L C 2.692 179.684 176.870 0.203 0.000 1.078 187 L CA 1.146 56.122 54.840 0.228 0.000 0.749 187 L CB -0.294 41.851 42.059 0.143 0.000 0.901 187 L HN 0.420 nan 8.230 nan 0.000 0.433 188 C N -1.525 117.871 119.300 0.160 0.000 2.432 188 C HA -0.179 4.281 4.460 -0.000 0.000 0.280 188 C C 2.660 177.716 174.990 0.110 0.000 1.353 188 C CA 0.027 59.112 59.018 0.111 0.000 1.766 188 C CB -0.885 26.897 27.740 0.070 0.000 1.924 188 C HN 0.511 nan 8.230 nan 0.000 0.509 189 Y N 0.206 120.514 120.300 0.014 0.000 2.224 189 Y HA -0.153 4.397 4.550 -0.000 0.000 0.289 189 Y C 1.795 177.542 175.900 -0.254 0.000 1.146 189 Y CA 1.733 59.739 58.100 -0.156 0.000 1.182 189 Y CB -0.329 37.926 38.460 -0.342 0.000 0.983 189 Y HN 0.357 nan 8.280 nan 0.000 0.524 190 F N -0.009 120.003 119.950 0.104 0.000 2.727 190 F HA 0.170 4.696 4.527 -0.001 0.000 0.302 190 F C 1.404 177.195 175.800 -0.014 0.000 1.097 190 F CA -0.203 57.815 58.000 0.030 0.000 1.330 190 F CB -0.029 39.027 39.000 0.092 0.000 1.084 190 F HN -0.229 nan 8.300 nan 0.000 0.578 191 K N 0.000 120.473 120.400 0.122 0.000 2.780 191 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 191 K CA 0.000 56.331 56.287 0.074 0.000 0.838 191 K CB 0.000 32.530 32.500 0.050 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543