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_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 0.000 176.284 176.300 -0.026 0.000 0.893 18 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 18 R CB 0.000 30.306 30.300 0.011 0.000 0.687 19 G N 1.113 109.888 108.800 -0.042 0.000 2.562 19 G HA2 0.511 4.471 3.960 0.001 0.000 0.275 19 G HA3 0.511 4.471 3.960 0.001 0.000 0.275 19 G C -0.884 173.980 174.900 -0.060 0.000 1.196 19 G CA -0.082 44.979 45.100 -0.066 0.000 0.908 19 G HN 0.518 nan 8.290 nan 0.000 0.524 20 Q N -1.573 118.181 119.800 -0.076 0.000 2.647 20 Q HA 0.507 4.847 4.340 0.001 0.000 0.283 20 Q C -1.873 174.088 176.000 -0.066 0.000 0.943 20 Q CA -0.884 54.883 55.803 -0.060 0.000 0.813 20 Q CB 1.240 29.951 28.738 -0.045 0.000 1.477 20 Q HN 0.438 nan 8.270 nan 0.000 0.393 21 I N 1.527 122.070 120.570 -0.046 0.000 2.406 21 I HA 0.356 4.526 4.170 0.001 0.000 0.290 21 I C -0.754 175.349 176.117 -0.024 0.000 0.999 21 I CA -0.664 60.613 61.300 -0.038 0.000 1.124 21 I CB 2.064 40.045 38.000 -0.031 0.000 1.289 21 I HN 0.528 nan 8.210 nan 0.000 0.441 22 Q N 5.242 125.030 119.800 -0.020 0.000 2.337 22 Q HA 0.666 5.007 4.340 0.001 0.000 0.266 22 Q C -1.276 174.719 176.000 -0.008 0.000 1.023 22 Q CA -0.860 54.938 55.803 -0.008 0.000 0.829 22 Q CB 3.386 32.128 28.738 0.006 0.000 1.306 22 Q HN 0.390 nan 8.270 nan 0.000 0.449 23 V N 3.867 123.776 119.914 -0.009 0.000 2.487 23 V HA 0.473 4.594 4.120 0.001 0.000 0.298 23 V C -0.517 175.567 176.094 -0.016 0.000 1.028 23 V CA -0.610 61.682 62.300 -0.014 0.000 0.860 23 V CB 1.566 33.379 31.823 -0.016 0.000 0.991 23 V HN 0.663 nan 8.190 nan 0.000 0.427 24 I N 6.190 126.748 120.570 -0.020 0.000 2.359 24 I HA 0.434 4.605 4.170 0.001 0.000 0.284 24 I C -0.308 175.786 176.117 -0.039 0.000 1.018 24 I CA -0.065 61.221 61.300 -0.024 0.000 1.173 24 I CB 1.028 39.017 38.000 -0.018 0.000 1.326 24 I HN 0.366 nan 8.210 nan 0.000 0.462 25 L N 5.267 126.466 121.223 -0.040 0.000 2.365 25 L HA 0.975 5.315 4.340 0.001 0.000 0.267 25 L C 0.548 177.385 176.870 -0.055 0.000 1.033 25 L CA -0.609 54.200 54.840 -0.051 0.000 0.802 25 L CB 1.770 43.804 42.059 -0.041 0.000 1.267 25 L HN 0.745 nan 8.230 nan 0.000 0.457 26 G N 0.112 108.873 108.800 -0.065 0.000 2.339 26 G HA2 0.211 4.171 3.960 0.001 0.000 0.302 26 G HA3 0.211 4.171 3.960 0.001 0.000 0.302 26 G C -3.262 171.590 174.900 -0.080 0.000 1.425 26 G CA -0.765 44.293 45.100 -0.070 0.000 0.899 26 G HN 0.310 nan 8.290 nan 0.000 0.619 27 P HA 0.322 nan 4.420 nan 0.000 0.286 27 P C 0.425 177.637 177.300 -0.147 0.000 1.293 27 P CA -0.365 62.689 63.100 -0.077 0.000 0.770 27 P CB 0.559 32.235 31.700 -0.040 0.000 1.206 28 M N -0.901 118.543 119.600 -0.261 0.000 2.232 28 M HA 0.118 4.598 4.480 0.001 0.000 0.321 28 M C 0.392 176.419 176.300 -0.456 0.000 1.101 28 M CA 0.685 55.623 55.300 -0.604 0.000 1.181 28 M CB -0.752 31.175 32.600 -1.121 0.000 1.432 28 M HN 0.376 nan 8.290 nan 0.000 0.457 29 F N -1.342 118.617 119.950 0.014 0.000 2.953 29 F HA -0.284 4.243 4.527 0.000 0.000 0.292 29 F C 1.363 177.169 175.800 0.011 0.000 0.747 29 F CA 0.388 58.402 58.000 0.023 0.000 1.222 29 F CB -2.391 36.632 39.000 0.040 0.000 1.457 29 F HN 0.713 nan 8.300 nan 0.000 0.383 30 S N -0.558 115.188 115.700 0.077 0.000 2.540 30 S HA 0.508 4.978 4.470 0.001 0.000 0.218 30 S C 1.511 176.130 174.600 0.032 0.000 0.977 30 S CA 0.494 58.721 58.200 0.045 0.000 0.918 30 S CB 0.996 64.195 63.200 -0.002 0.000 0.806 30 S HN 1.682 nan 8.310 nan 0.000 0.496 31 G N 2.001 110.824 108.800 0.038 0.000 2.160 31 G HA2 -0.281 3.679 3.960 0.001 0.000 0.244 31 G HA3 -0.281 3.679 3.960 0.001 0.000 0.244 31 G C 0.641 175.547 174.900 0.009 0.000 1.022 31 G CA 0.443 45.561 45.100 0.031 0.000 0.741 31 G HN 0.515 nan 8.290 nan 0.000 0.508 32 K N 0.132 120.527 120.400 -0.010 0.000 2.032 32 K HA -0.083 4.238 4.320 0.001 0.000 0.209 32 K C 2.675 179.272 176.600 -0.005 0.000 1.048 32 K CA 1.713 57.989 56.287 -0.019 0.000 0.927 32 K CB -0.272 32.200 32.500 -0.046 0.000 0.712 32 K HN 0.353 nan 8.250 nan 0.000 0.441 33 S N 0.481 116.182 115.700 0.001 0.000 2.368 33 S HA -0.127 4.343 4.470 0.001 0.000 0.225 33 S C 2.029 176.642 174.600 0.021 0.000 1.030 33 S CA 1.715 59.925 58.200 0.016 0.000 0.999 33 S CB -0.338 62.877 63.200 0.025 0.000 0.844 33 S HN 0.360 nan 8.310 nan 0.000 0.459 34 T N 1.470 116.037 114.554 0.022 0.000 2.746 34 T HA -0.109 4.242 4.350 0.001 0.000 0.267 34 T C 1.879 176.589 174.700 0.018 0.000 1.039 34 T CA 1.581 63.695 62.100 0.023 0.000 1.142 34 T CB -0.333 68.551 68.868 0.025 0.000 0.866 34 T HN 0.427 nan 8.240 nan 0.000 0.444 35 E N 1.186 121.394 120.200 0.013 0.000 2.110 35 E HA -0.092 4.258 4.350 0.001 0.000 0.193 35 E C 2.009 178.618 176.600 0.015 0.000 0.988 35 E CA 0.692 57.098 56.400 0.010 0.000 0.804 35 E CB -0.576 29.127 29.700 0.004 0.000 0.745 35 E HN 0.376 nan 8.360 nan 0.000 0.458 36 L N -0.184 121.049 121.223 0.017 0.000 2.012 36 L HA -0.165 4.175 4.340 0.001 0.000 0.210 36 L C 2.050 178.940 176.870 0.034 0.000 1.073 36 L CA 1.952 56.807 54.840 0.024 0.000 0.748 36 L CB -0.550 41.522 42.059 0.021 0.000 0.891 36 L HN 0.192 nan 8.230 nan 0.000 0.431 37 M N -0.546 119.072 119.600 0.031 0.000 2.117 37 M HA -0.162 4.318 4.480 0.001 0.000 0.262 37 M C 2.448 178.767 176.300 0.032 0.000 1.065 37 M CA 1.563 56.883 55.300 0.034 0.000 1.114 37 M CB -1.384 31.235 32.600 0.031 0.000 1.361 37 M HN 0.377 nan 8.290 nan 0.000 0.408 38 R N 0.248 120.760 120.500 0.021 0.000 2.096 38 R HA -0.165 4.176 4.340 0.001 0.000 0.240 38 R C 2.305 178.608 176.300 0.006 0.000 1.139 38 R CA 1.741 57.846 56.100 0.009 0.000 0.952 38 R CB -0.070 30.231 30.300 0.001 0.000 0.854 38 R HN 0.332 nan 8.270 nan 0.000 0.436 39 R N -0.339 120.175 120.500 0.023 0.000 2.092 39 R HA -0.070 4.271 4.340 0.001 0.000 0.231 39 R C 2.325 178.698 176.300 0.122 0.000 1.119 39 R CA 1.420 57.547 56.100 0.044 0.000 0.970 39 R CB -0.249 30.097 30.300 0.077 0.000 0.864 39 R HN 0.136 nan 8.270 nan 0.000 0.440 40 V N 1.052 121.040 119.914 0.124 0.000 2.358 40 V HA -0.223 3.898 4.120 0.001 0.000 0.246 40 V C 2.313 178.492 176.094 0.141 0.000 1.047 40 V CA 1.633 64.030 62.300 0.162 0.000 1.035 40 V CB -0.462 31.416 31.823 0.091 0.000 0.658 40 V HN 0.293 nan 8.190 nan 0.000 0.452 41 R N -0.376 120.168 120.500 0.073 0.000 2.120 41 R HA -0.141 4.200 4.340 0.001 0.000 0.234 41 R C 2.511 178.823 176.300 0.019 0.000 1.123 41 R CA 1.278 57.408 56.100 0.049 0.000 0.975 41 R CB -0.330 29.986 30.300 0.028 0.000 0.866 41 R HN 0.481 nan 8.270 nan 0.000 0.446 42 R N -0.328 120.142 120.500 -0.050 0.000 2.091 42 R HA -0.145 4.196 4.340 0.001 0.000 0.238 42 R C 1.996 178.165 176.300 -0.218 0.000 1.136 42 R CA 1.769 57.759 56.100 -0.184 0.000 0.959 42 R CB -0.284 29.804 30.300 -0.353 0.000 0.856 42 R HN 0.189 nan 8.270 nan 0.000 0.437 43 F N 0.398 120.323 119.950 -0.043 0.000 2.163 43 F HA -0.144 4.384 4.527 0.001 0.000 0.297 43 F C 2.874 178.763 175.800 0.148 0.000 1.094 43 F CA 1.119 59.084 58.000 -0.057 0.000 1.290 43 F CB -0.304 38.504 39.000 -0.322 0.000 1.017 43 F HN 0.088 nan 8.300 nan 0.000 0.483 44 Q N 0.524 120.479 119.800 0.258 0.000 2.084 44 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 44 Q C 2.308 178.395 176.000 0.145 0.000 0.978 44 Q CA 1.347 57.268 55.803 0.196 0.000 0.844 44 Q CB -0.236 28.580 28.738 0.130 0.000 0.898 44 Q HN 0.331 nan 8.270 nan 0.000 0.426 45 I N 0.858 121.488 120.570 0.100 0.000 2.567 45 I HA -0.164 4.006 4.170 0.001 0.000 0.257 45 I C 1.517 177.680 176.117 0.077 0.000 1.184 45 I CA 1.219 62.558 61.300 0.065 0.000 1.451 45 I CB -0.780 37.237 38.000 0.029 0.000 1.089 45 I HN 0.219 nan 8.210 nan 0.000 0.441 46 A N -0.474 122.428 122.820 0.135 0.000 2.415 46 A HA 0.137 4.457 4.320 0.001 0.000 0.248 46 A C 0.977 178.640 177.584 0.132 0.000 1.299 46 A CA -0.053 52.074 52.037 0.150 0.000 0.899 46 A CB -0.023 19.106 19.000 0.216 0.000 0.997 46 A HN 0.500 nan 8.150 nan 0.000 0.506 47 Q N -2.775 117.099 119.800 0.122 0.000 2.393 47 Q HA -0.198 4.143 4.340 0.001 0.000 0.211 47 Q C -0.985 175.031 176.000 0.026 0.000 0.653 47 Q CA 0.802 56.631 55.803 0.044 0.000 1.331 47 Q CB -2.449 26.274 28.738 -0.026 0.000 1.349 47 Q HN 0.752 nan 8.270 nan 0.000 0.824 48 Y N 1.508 121.858 120.300 0.084 0.000 2.411 48 Y HA 0.117 4.667 4.550 0.001 0.000 0.333 48 Y C 1.313 177.242 175.900 0.049 0.000 1.186 48 Y CA 0.501 58.647 58.100 0.076 0.000 1.381 48 Y CB 0.585 39.125 38.460 0.133 0.000 1.273 48 Y HN -0.162 nan 8.280 nan 0.000 0.546 49 K N 2.996 123.496 120.400 0.167 0.000 2.322 49 K HA 0.357 4.677 4.320 0.001 0.000 0.283 49 K C -1.036 175.623 176.600 0.099 0.000 1.042 49 K CA -0.265 56.083 56.287 0.103 0.000 0.958 49 K CB 0.371 32.904 32.500 0.056 0.000 0.984 49 K HN 0.550 nan 8.250 nan 0.000 0.473 50 C N 3.161 122.507 119.300 0.077 0.000 2.707 50 C HA 0.623 5.083 4.460 0.001 0.000 0.313 50 C C -0.984 174.029 174.990 0.038 0.000 1.209 50 C CA -0.999 58.051 59.018 0.053 0.000 1.635 50 C CB 0.961 28.744 27.740 0.072 0.000 2.206 50 C HN 0.719 nan 8.230 nan 0.000 0.485 51 L N 2.393 123.632 121.223 0.026 0.000 2.436 51 L HA 0.815 5.155 4.340 0.001 0.000 0.268 51 L C -1.054 175.830 176.870 0.025 0.000 0.974 51 L CA -0.102 54.755 54.840 0.028 0.000 0.826 51 L CB 1.802 43.880 42.059 0.031 0.000 1.291 51 L HN 0.533 nan 8.230 nan 0.000 0.406 52 V N 6.186 126.116 119.914 0.026 0.000 2.417 52 V HA 0.529 4.650 4.120 0.001 0.000 0.291 52 V C -0.095 176.012 176.094 0.020 0.000 1.024 52 V CA -0.381 61.934 62.300 0.025 0.000 0.861 52 V CB 1.659 33.502 31.823 0.033 0.000 0.985 52 V HN 0.603 nan 8.190 nan 0.000 0.436 53 I N 4.748 125.321 120.570 0.006 0.000 2.404 53 I HA 0.518 4.688 4.170 0.001 0.000 0.293 53 I C -0.065 176.096 176.117 0.073 0.000 0.992 53 I CA -0.365 60.931 61.300 -0.006 0.000 1.149 53 I CB 1.643 39.558 38.000 -0.142 0.000 1.315 53 I HN 0.500 nan 8.210 nan 0.000 0.446 54 K N 4.392 124.879 120.400 0.145 0.000 2.328 54 K HA 0.370 4.690 4.320 0.001 0.000 0.246 54 K C -1.220 175.609 176.600 0.381 0.000 0.955 54 K CA -0.840 55.586 56.287 0.231 0.000 0.817 54 K CB 1.704 34.284 32.500 0.132 0.000 1.208 54 K HN 0.393 nan 8.250 nan 0.000 0.432 55 Y N 2.547 122.987 120.300 0.234 0.000 2.537 55 Y HA 0.107 4.657 4.550 0.001 0.000 0.339 55 Y C 0.812 176.689 175.900 -0.038 0.000 1.066 55 Y CA 0.146 58.254 58.100 0.013 0.000 1.357 55 Y CB 0.783 39.129 38.460 -0.190 0.000 1.175 55 Y HN 0.786 nan 8.280 nan 0.000 0.525 56 A N 5.741 128.302 122.820 -0.433 0.000 1.978 56 A HA -0.171 4.150 4.320 0.001 0.000 0.220 56 A C 2.032 179.327 177.584 -0.482 0.000 1.170 56 A CA 1.670 53.489 52.037 -0.362 0.000 0.636 56 A CB -0.300 18.540 19.000 -0.268 0.000 0.810 56 A HN 0.835 nan 8.150 nan 0.000 0.448 57 K N -0.407 119.434 120.400 -0.933 0.000 2.459 57 K HA -0.015 4.305 4.320 0.001 0.000 0.193 57 K C -0.232 176.161 176.600 -0.346 0.000 1.030 57 K CA 0.204 56.112 56.287 -0.633 0.000 1.026 57 K CB 0.149 32.216 32.500 -0.721 0.000 0.809 57 K HN 0.292 nan 8.250 nan 0.000 0.504 58 D N 1.133 121.388 120.400 -0.243 0.000 2.411 58 D HA 0.004 4.644 4.640 0.001 0.000 0.225 58 D C 0.733 177.011 176.300 -0.036 0.000 1.156 58 D CA 0.140 54.111 54.000 -0.049 0.000 0.874 58 D CB 1.291 42.142 40.800 0.086 0.000 1.034 58 D HN 0.159 nan 8.370 nan 0.000 0.502 59 T N 0.680 115.212 114.554 -0.037 0.000 3.044 59 T HA 0.092 4.442 4.350 0.001 0.000 0.255 59 T C 1.360 176.064 174.700 0.007 0.000 1.073 59 T CA -0.148 61.937 62.100 -0.025 0.000 1.125 59 T CB 0.322 69.169 68.868 -0.035 0.000 0.908 59 T HN 0.254 nan 8.240 nan 0.000 0.480 76 L N 2.406 123.645 121.223 0.026 0.000 2.418 76 L HA 0.310 4.650 4.340 0.001 0.000 0.274 76 L C -2.146 174.745 176.870 0.035 0.000 1.135 76 L CA -1.526 53.328 54.840 0.023 0.000 0.870 76 L CB 0.863 42.931 42.059 0.015 0.000 1.154 76 L HN 0.343 nan 8.230 nan 0.000 0.462 77 P HA 0.385 nan 4.420 nan 0.000 0.279 77 P C -0.954 176.376 177.300 0.051 0.000 1.239 77 P CA -0.274 62.849 63.100 0.038 0.000 0.789 77 P CB 1.450 33.147 31.700 -0.005 0.000 0.933 78 A N 1.499 124.390 122.820 0.118 0.000 2.612 78 A HA 0.500 4.821 4.320 0.001 0.000 0.293 78 A C 0.180 177.924 177.584 0.266 0.000 1.075 78 A CA -0.377 51.761 52.037 0.170 0.000 0.680 78 A CB 0.513 19.606 19.000 0.155 0.000 1.279 78 A HN 0.511 nan 8.150 nan 0.000 0.411 79 C N -0.097 119.322 119.300 0.200 0.000 2.964 79 C HA 0.541 5.002 4.460 0.001 0.000 0.358 79 C C 0.295 175.480 174.990 0.325 0.000 1.289 79 C CA 0.292 59.411 59.018 0.168 0.000 1.856 79 C CB -0.864 26.888 27.740 0.020 0.000 2.488 79 C HN 0.621 nan 8.230 nan 0.000 0.604 80 L N 0.258 121.656 121.223 0.293 0.000 2.408 80 L HA 0.387 4.727 4.340 0.001 0.000 0.268 80 L C 0.479 177.387 176.870 0.063 0.000 0.986 80 L CA -0.391 54.594 54.840 0.242 0.000 0.820 80 L CB 1.839 43.969 42.059 0.119 0.000 1.303 80 L HN 0.107 nan 8.230 nan 0.000 0.411 81 L N 1.686 122.811 121.223 -0.163 0.000 2.201 81 L HA -0.022 4.318 4.340 0.001 0.000 0.212 81 L C 2.393 179.003 176.870 -0.434 0.000 1.105 81 L CA 1.071 55.499 54.840 -0.686 0.000 0.775 81 L CB -0.354 40.883 42.059 -1.370 0.000 0.913 81 L HN 0.652 nan 8.230 nan 0.000 0.440 82 R N 0.144 120.571 120.500 -0.121 0.000 2.127 82 R HA -0.172 4.169 4.340 0.001 0.000 0.238 82 R C 1.606 177.922 176.300 0.026 0.000 1.134 82 R CA 1.278 57.399 56.100 0.035 0.000 0.975 82 R CB -0.131 30.207 30.300 0.063 0.000 0.865 82 R HN 0.378 nan 8.270 nan 0.000 0.447 83 D N -0.618 119.780 120.400 -0.003 0.000 2.350 83 D HA -0.086 4.555 4.640 0.001 0.000 0.216 83 D C 0.808 177.111 176.300 0.005 0.000 0.968 83 D CA 0.957 54.963 54.000 0.010 0.000 0.894 83 D CB 0.479 41.289 40.800 0.017 0.000 0.909 83 D HN 0.112 nan 8.370 nan 0.000 0.520 84 V N 0.237 120.141 119.914 -0.017 0.000 3.346 84 V HA 0.162 4.283 4.120 0.001 0.000 0.309 84 V C 1.875 178.020 176.094 0.086 0.000 1.457 84 V CA 0.342 62.643 62.300 0.001 0.000 1.069 84 V CB 0.899 32.685 31.823 -0.062 0.000 0.944 84 V HN 0.043 nan 8.190 nan 0.000 0.449 85 A N 0.104 123.014 122.820 0.150 0.000 1.940 85 A HA -0.303 4.017 4.320 0.001 0.000 0.219 85 A C 2.035 179.696 177.584 0.128 0.000 1.176 85 A CA 2.438 54.631 52.037 0.261 0.000 0.631 85 A CB -0.251 18.893 19.000 0.240 0.000 0.814 85 A HN 0.550 nan 8.150 nan 0.000 0.446 86 Q N -0.296 119.552 119.800 0.079 0.000 2.046 86 Q HA -0.187 4.154 4.340 0.001 0.000 0.200 86 Q C 1.833 177.858 176.000 0.041 0.000 0.975 86 Q CA 2.112 57.943 55.803 0.047 0.000 0.836 86 Q CB -0.219 28.540 28.738 0.035 0.000 0.896 86 Q HN 0.714 nan 8.270 nan 0.000 0.428 87 E N -0.274 119.954 120.200 0.047 0.000 2.110 87 E HA -0.141 4.209 4.350 0.001 0.000 0.193 87 E C 1.788 178.416 176.600 0.047 0.000 0.988 87 E CA 1.228 57.653 56.400 0.040 0.000 0.804 87 E CB -0.270 29.452 29.700 0.036 0.000 0.745 87 E HN 0.490 nan 8.360 nan 0.000 0.458 88 A N 0.447 123.315 122.820 0.079 0.000 2.019 88 A HA -0.135 4.185 4.320 0.001 0.000 0.219 88 A C 1.899 179.489 177.584 0.011 0.000 1.164 88 A CA 0.859 52.943 52.037 0.078 0.000 0.644 88 A CB -0.285 18.837 19.000 0.203 0.000 0.805 88 A HN 0.147 nan 8.150 nan 0.000 0.449 89 L N -0.555 120.672 121.223 0.006 0.000 2.217 89 L HA 0.001 4.342 4.340 0.001 0.000 0.211 89 L C 2.261 179.123 176.870 -0.014 0.000 1.107 89 L CA 1.666 56.494 54.840 -0.020 0.000 0.783 89 L CB -1.275 40.776 42.059 -0.013 0.000 0.919 89 L HN 0.401 nan 8.230 nan 0.000 0.442 90 G N -1.715 107.085 108.800 0.000 0.000 3.314 90 G HA2 0.281 4.241 3.960 0.001 0.000 0.238 90 G HA3 0.281 4.241 3.960 0.001 0.000 0.238 90 G C 0.055 174.958 174.900 0.005 0.000 1.184 90 G CA 0.078 45.179 45.100 0.002 0.000 0.806 90 G HN 0.085 nan 8.290 nan 0.000 0.536 91 V N -0.772 119.143 119.914 0.002 0.000 3.001 91 V HA 0.643 4.763 4.120 0.001 0.000 0.314 91 V C 0.708 176.801 176.094 -0.002 0.000 1.099 91 V CA -0.012 62.293 62.300 0.009 0.000 0.989 91 V CB 1.987 33.818 31.823 0.014 0.000 1.040 91 V HN 0.140 nan 8.190 nan 0.000 0.434 92 A N 3.069 125.902 122.820 0.021 0.000 2.063 92 A HA 0.435 4.755 4.320 0.001 0.000 0.211 92 A C 0.341 177.870 177.584 -0.091 0.000 1.177 92 A CA 0.438 52.486 52.037 0.018 0.000 0.759 92 A CB 0.327 19.427 19.000 0.167 0.000 0.857 92 A HN 0.609 nan 8.150 nan 0.000 0.468 93 V N 1.149 120.998 119.914 -0.109 0.000 2.483 93 V HA 0.443 4.564 4.120 0.001 0.000 0.297 93 V C -1.073 174.956 176.094 -0.108 0.000 1.027 93 V CA -0.317 61.849 62.300 -0.223 0.000 0.855 93 V CB 1.493 33.100 31.823 -0.359 0.000 0.995 93 V HN 0.334 nan 8.190 nan 0.000 0.424 94 I N 3.887 124.396 120.570 -0.101 0.000 2.389 94 I HA 0.654 4.824 4.170 0.001 0.000 0.288 94 I C 0.689 176.794 176.117 -0.020 0.000 0.999 94 I CA -0.325 60.959 61.300 -0.028 0.000 1.129 94 I CB 1.936 39.945 38.000 0.014 0.000 1.288 94 I HN 0.702 nan 8.210 nan 0.000 0.444 95 G N 6.912 115.712 108.800 -0.000 0.000 2.356 95 G HA2 0.774 4.734 3.960 0.001 0.000 0.322 95 G HA3 0.774 4.734 3.960 0.001 0.000 0.322 95 G C -0.775 174.128 174.900 0.004 0.000 1.125 95 G CA -0.418 44.686 45.100 0.006 0.000 0.885 95 G HN 0.507 nan 8.290 nan 0.000 0.467 96 I N 1.708 122.277 120.570 -0.001 0.000 2.439 96 I HA 0.197 4.367 4.170 0.001 0.000 0.285 96 I C -1.081 175.055 176.117 0.032 0.000 1.021 96 I CA -0.693 60.595 61.300 -0.020 0.000 1.091 96 I CB 2.184 40.135 38.000 -0.083 0.000 1.242 96 I HN 0.353 nan 8.210 nan 0.000 0.439 97 D N 5.841 126.291 120.400 0.084 0.000 2.177 97 D HA 0.245 4.886 4.640 0.001 0.000 0.247 97 D C -0.182 176.220 176.300 0.169 0.000 1.063 97 D CA 0.291 54.350 54.000 0.099 0.000 0.867 97 D CB 0.850 41.707 40.800 0.095 0.000 1.168 97 D HN 0.533 nan 8.370 nan 0.000 0.445 98 E N 1.681 121.918 120.200 0.062 0.000 2.287 98 E HA -0.192 4.159 4.350 0.001 0.000 0.229 98 E C 0.953 177.541 176.600 -0.019 0.000 1.194 98 E CA 0.397 56.784 56.400 -0.021 0.000 0.704 98 E CB -1.393 28.372 29.700 0.109 0.000 1.216 98 E HN 0.676 nan 8.360 nan 0.000 0.381 99 G N 1.438 110.239 108.800 0.001 0.000 2.470 99 G HA2 -0.338 3.623 3.960 0.001 0.000 0.220 99 G HA3 -0.338 3.623 3.960 0.001 0.000 0.220 99 G C 1.470 176.335 174.900 -0.057 0.000 1.121 99 G CA 0.946 46.107 45.100 0.102 0.000 0.766 99 G HN 0.480 nan 8.290 nan 0.000 0.553 100 Q N -0.078 119.478 119.800 -0.406 0.000 2.291 100 Q HA -0.051 4.289 4.340 0.001 0.000 0.206 100 Q C 1.745 177.370 176.000 -0.625 0.000 0.976 100 Q CA 0.920 56.351 55.803 -0.620 0.000 0.875 100 Q CB -0.656 27.346 28.738 -1.226 0.000 0.927 100 Q HN 0.569 nan 8.270 nan 0.000 0.450 101 F N -0.179 119.414 119.950 -0.595 0.000 2.789 101 F HA 0.227 4.754 4.527 0.001 0.000 0.300 101 F C 0.172 175.494 175.800 -0.796 0.000 1.132 101 F CA -0.530 56.937 58.000 -0.888 0.000 1.404 101 F CB 0.390 38.300 39.000 -1.816 0.000 1.114 101 F HN -0.133 nan 8.300 nan 0.000 0.584 102 F N 2.138 122.009 119.950 -0.131 0.000 2.404 102 F HA 0.263 4.790 4.527 0.000 0.000 0.358 102 F C -1.406 174.382 175.800 -0.020 0.000 1.120 102 F CA -2.762 55.210 58.000 -0.045 0.000 1.144 102 F CB 0.393 39.355 39.000 -0.063 0.000 1.133 102 F HN -0.227 nan 8.300 nan 0.000 0.495 103 P HA -0.126 nan 4.420 nan 0.000 0.223 103 P C 0.397 177.764 177.300 0.112 0.000 1.151 103 P CA 1.138 64.306 63.100 0.112 0.000 0.787 103 P CB 0.148 31.906 31.700 0.097 0.000 0.788 104 D N -0.978 119.502 120.400 0.134 0.000 2.427 104 D HA 0.016 4.657 4.640 0.001 0.000 0.224 104 D C 1.546 177.914 176.300 0.114 0.000 1.157 104 D CA -0.616 53.450 54.000 0.109 0.000 0.828 104 D CB -0.651 40.207 40.800 0.098 0.000 0.974 104 D HN 0.052 nan 8.370 nan 0.000 0.498 105 I N 0.515 121.152 120.570 0.113 0.000 2.208 105 I HA -0.283 3.887 4.170 0.001 0.000 0.245 105 I C 1.938 178.121 176.117 0.110 0.000 1.097 105 I CA 1.213 62.571 61.300 0.096 0.000 1.363 105 I CB 0.091 38.145 38.000 0.090 0.000 1.051 105 I HN -0.086 nan 8.210 nan 0.000 0.413 106 V N 0.826 120.791 119.914 0.085 0.000 2.270 106 V HA -0.206 3.914 4.120 0.001 0.000 0.245 106 V C 2.525 178.659 176.094 0.067 0.000 1.043 106 V CA 1.927 64.264 62.300 0.062 0.000 1.014 106 V CB -0.872 30.977 31.823 0.044 0.000 0.645 106 V HN 0.396 nan 8.190 nan 0.000 0.447 107 E N -0.295 119.953 120.200 0.081 0.000 2.110 107 E HA -0.217 4.133 4.350 0.001 0.000 0.193 107 E C 1.960 178.610 176.600 0.084 0.000 0.988 107 E CA 1.312 57.754 56.400 0.070 0.000 0.804 107 E CB -0.573 29.171 29.700 0.073 0.000 0.745 107 E HN 0.608 nan 8.360 nan 0.000 0.458 108 F N 1.357 121.292 119.950 -0.023 0.000 2.075 108 F HA -0.246 4.282 4.527 0.000 0.000 0.297 108 F C 2.411 178.181 175.800 -0.051 0.000 1.113 108 F CA 1.449 59.424 58.000 -0.043 0.000 1.218 108 F CB -0.446 38.514 39.000 -0.067 0.000 0.984 108 F HN -0.005 nan 8.300 nan 0.000 0.472 109 C N 0.138 119.473 119.300 0.058 0.000 2.432 109 C HA -0.166 4.295 4.460 0.001 0.000 0.277 109 C C 2.690 177.615 174.990 -0.109 0.000 1.249 109 C CA 1.428 60.418 59.018 -0.047 0.000 1.725 109 C CB -1.116 26.643 27.740 0.032 0.000 2.028 109 C HN 0.591 nan 8.230 nan 0.000 0.477 110 E N 1.416 121.579 120.200 -0.062 0.000 2.077 110 E HA -0.122 4.229 4.350 0.001 0.000 0.193 110 E C 2.108 178.649 176.600 -0.098 0.000 0.989 110 E CA 1.829 58.192 56.400 -0.063 0.000 0.800 110 E CB -0.381 29.302 29.700 -0.029 0.000 0.746 110 E HN 0.516 nan 8.360 nan 0.000 0.452 111 A N 0.247 122.991 122.820 -0.127 0.000 1.902 111 A HA -0.161 4.160 4.320 0.001 0.000 0.217 111 A C 2.152 179.610 177.584 -0.210 0.000 1.181 111 A CA 1.880 53.827 52.037 -0.151 0.000 0.623 111 A CB -0.445 18.465 19.000 -0.149 0.000 0.818 111 A HN 0.274 nan 8.150 nan 0.000 0.443 112 M N -0.467 118.937 119.600 -0.327 0.000 2.156 112 M HA -0.014 4.466 4.480 0.001 0.000 0.264 112 M C 2.491 178.670 176.300 -0.203 0.000 1.067 112 M CA 1.427 56.528 55.300 -0.333 0.000 1.131 112 M CB -1.571 30.721 32.600 -0.513 0.000 1.368 112 M HN 0.474 nan 8.290 nan 0.000 0.416 113 A N 0.735 123.455 122.820 -0.167 0.000 1.898 113 A HA -0.152 4.169 4.320 0.001 0.000 0.216 113 A C 1.967 179.496 177.584 -0.091 0.000 1.181 113 A CA 1.588 53.556 52.037 -0.115 0.000 0.620 113 A CB -0.709 18.237 19.000 -0.091 0.000 0.819 113 A HN 0.492 nan 8.150 nan 0.000 0.442 114 N N 0.363 119.010 118.700 -0.088 0.000 2.381 114 N HA -0.024 4.717 4.740 0.001 0.000 0.182 114 N C 1.438 176.908 175.510 -0.067 0.000 1.025 114 N CA 1.149 54.159 53.050 -0.067 0.000 0.888 114 N CB -0.349 38.103 38.487 -0.058 0.000 0.965 114 N HN 0.471 nan 8.380 nan 0.000 0.438 115 A N -0.082 122.686 122.820 -0.087 0.000 2.259 115 A HA 0.416 4.736 4.320 0.001 0.000 0.208 115 A C 1.440 178.983 177.584 -0.069 0.000 1.201 115 A CA 0.663 52.653 52.037 -0.078 0.000 0.824 115 A CB -0.337 18.604 19.000 -0.098 0.000 0.838 115 A HN 0.291 nan 8.150 nan 0.000 0.485 116 G N -0.869 107.890 108.800 -0.069 0.000 2.157 116 G HA2 -0.231 3.729 3.960 0.001 0.000 0.239 116 G HA3 -0.231 3.729 3.960 0.001 0.000 0.239 116 G C 0.146 175.003 174.900 -0.071 0.000 0.982 116 G CA 0.428 45.494 45.100 -0.057 0.000 0.650 116 G HN 0.555 nan 8.290 nan 0.000 0.527 117 K N 0.625 120.965 120.400 -0.101 0.000 2.098 117 K HA 0.589 4.909 4.320 0.001 0.000 0.261 117 K C 0.202 176.708 176.600 -0.156 0.000 0.987 117 K CA -0.127 56.084 56.287 -0.126 0.000 0.916 117 K CB 0.982 33.398 32.500 -0.140 0.000 1.039 117 K HN 0.035 nan 8.250 nan 0.000 0.455 118 T N 2.085 116.506 114.554 -0.222 0.000 2.727 118 T HA 0.250 4.600 4.350 0.001 0.000 0.298 118 T C -0.680 173.888 174.700 -0.219 0.000 0.942 118 T CA -0.572 61.366 62.100 -0.271 0.000 0.997 118 T CB 0.303 68.858 68.868 -0.521 0.000 0.917 118 T HN 0.137 nan 8.240 nan 0.000 0.487 119 V N 6.238 126.066 119.914 -0.143 0.000 2.370 119 V HA 0.512 4.632 4.120 0.001 0.000 0.283 119 V C -0.024 176.034 176.094 -0.059 0.000 1.023 119 V CA -0.821 61.425 62.300 -0.090 0.000 0.857 119 V CB 1.215 32.996 31.823 -0.070 0.000 0.985 119 V HN 0.768 nan 8.190 nan 0.000 0.443 120 I N 5.038 125.585 120.570 -0.039 0.000 2.389 120 I HA 0.538 4.709 4.170 0.001 0.000 0.288 120 I C -0.756 175.358 176.117 -0.004 0.000 0.999 120 I CA -0.795 60.497 61.300 -0.014 0.000 1.129 120 I CB 2.053 40.055 38.000 0.003 0.000 1.288 120 I HN 0.267 nan 8.210 nan 0.000 0.444 121 V N 5.392 125.303 119.914 -0.005 0.000 2.444 121 V HA 0.620 4.741 4.120 0.001 0.000 0.294 121 V C 0.236 176.321 176.094 -0.015 0.000 1.022 121 V CA -0.555 61.741 62.300 -0.007 0.000 0.850 121 V CB 1.625 33.443 31.823 -0.008 0.000 0.992 121 V HN 0.831 nan 8.190 nan 0.000 0.426 122 A N 4.158 126.969 122.820 -0.015 0.000 2.290 122 A HA 0.972 5.293 4.320 0.001 0.000 0.310 122 A C 0.066 177.610 177.584 -0.066 0.000 1.202 122 A CA 0.049 52.067 52.037 -0.032 0.000 0.837 122 A CB 1.062 20.050 19.000 -0.020 0.000 1.139 122 A HN 1.599 nan 8.150 nan 0.000 0.509 123 A N 2.010 124.769 122.820 -0.101 0.000 2.594 123 A HA 0.579 4.899 4.320 0.001 0.000 0.296 123 A C -1.318 176.152 177.584 -0.190 0.000 1.061 123 A CA -0.594 51.337 52.037 -0.177 0.000 0.689 123 A CB 0.610 19.513 19.000 -0.161 0.000 1.280 123 A HN 0.763 nan 8.150 nan 0.000 0.406 124 L N 2.471 123.519 121.223 -0.293 0.000 2.416 124 L HA 0.200 4.540 4.340 0.001 0.000 0.272 124 L C 1.413 178.209 176.870 -0.123 0.000 1.161 124 L CA 0.558 55.270 54.840 -0.213 0.000 0.845 124 L CB 0.373 42.274 42.059 -0.264 0.000 1.119 124 L HN 0.893 nan 8.230 nan 0.000 0.464 125 D N 0.891 121.268 120.400 -0.038 0.000 2.183 125 D HA 0.026 4.666 4.640 0.001 0.000 0.205 125 D C 0.729 177.071 176.300 0.070 0.000 0.962 125 D CA 0.489 54.492 54.000 0.005 0.000 0.849 125 D CB 0.287 41.085 40.800 -0.002 0.000 0.978 125 D HN 0.487 nan 8.370 nan 0.000 0.488 126 G N 0.327 109.185 108.800 0.096 0.000 2.482 126 G HA2 0.472 4.432 3.960 0.001 0.000 0.317 126 G HA3 0.472 4.432 3.960 0.001 0.000 0.317 126 G C 0.047 175.044 174.900 0.162 0.000 1.241 126 G CA -0.238 44.918 45.100 0.094 0.000 0.967 126 G HN 0.189 nan 8.290 nan 0.000 0.482 127 T N -1.286 113.250 114.554 -0.031 0.000 2.729 127 T HA 0.253 4.603 4.350 0.001 0.000 0.298 127 T C 1.487 176.215 174.700 0.046 0.000 1.013 127 T CA 0.242 62.259 62.100 -0.138 0.000 0.957 127 T CB 0.383 68.983 68.868 -0.447 0.000 1.130 127 T HN 0.914 nan 8.240 nan 0.000 0.526 128 F N -0.331 119.655 119.950 0.059 0.000 2.494 128 F HA 0.127 4.654 4.527 0.001 0.000 0.298 128 F C 2.060 177.968 175.800 0.181 0.000 1.106 128 F CA 0.356 58.466 58.000 0.183 0.000 1.452 128 F CB -0.747 38.389 39.000 0.226 0.000 1.085 128 F HN 0.466 nan 8.300 nan 0.000 0.569 129 Q N 0.511 119.883 119.800 -0.715 0.000 2.282 129 Q HA 0.209 4.549 4.340 0.001 0.000 0.206 129 Q C 0.059 175.893 176.000 -0.276 0.000 0.878 129 Q CA -0.205 55.262 55.803 -0.560 0.000 0.944 129 Q CB 0.166 28.456 28.738 -0.747 0.000 1.100 129 Q HN 0.443 nan 8.270 nan 0.000 0.509 130 R N 0.815 121.171 120.500 -0.240 0.000 3.531 130 R HA -0.154 4.186 4.340 0.001 0.000 0.280 130 R C -0.736 175.456 176.300 -0.180 0.000 1.130 130 R CA 0.762 56.714 56.100 -0.247 0.000 0.757 130 R CB -1.513 28.488 30.300 -0.499 0.000 1.218 130 R HN 0.152 nan 8.270 nan 0.000 0.454 131 K N 0.380 120.674 120.400 -0.176 0.000 2.185 131 K HA 0.434 4.754 4.320 0.001 0.000 0.240 131 K C -2.436 174.108 176.600 -0.095 0.000 0.983 131 K CA -2.178 54.028 56.287 -0.135 0.000 0.873 131 K CB 1.141 33.544 32.500 -0.160 0.000 1.118 131 K HN -0.252 nan 8.250 nan 0.000 0.441 132 P HA -0.055 nan 4.420 nan 0.000 0.265 132 P C -0.977 176.332 177.300 0.015 0.000 1.193 132 P CA 0.374 63.472 63.100 -0.003 0.000 0.765 132 P CB 0.184 31.882 31.700 -0.002 0.000 0.823 133 F N 3.570 123.470 119.950 -0.083 0.000 2.335 133 F HA 0.402 4.929 4.527 0.000 0.000 0.365 133 F C 1.359 177.091 175.800 -0.113 0.000 1.122 133 F CA 0.339 58.272 58.000 -0.112 0.000 1.151 133 F CB -0.046 38.850 39.000 -0.174 0.000 1.282 133 F HN 0.650 nan 8.300 nan 0.000 0.513 134 G N 3.535 112.490 108.800 0.259 0.000 2.574 134 G HA2 -0.331 3.629 3.960 0.001 0.000 0.286 134 G HA3 -0.331 3.629 3.960 0.001 0.000 0.286 134 G C 0.616 175.564 174.900 0.081 0.000 1.212 134 G CA 0.090 45.285 45.100 0.158 0.000 0.979 134 G HN 1.163 nan 8.290 nan 0.000 0.557 135 A N -1.006 121.848 122.820 0.058 0.000 2.345 135 A HA 0.579 4.900 4.320 0.001 0.000 0.225 135 A C 2.178 179.778 177.584 0.026 0.000 1.243 135 A CA 1.083 53.144 52.037 0.040 0.000 0.875 135 A CB -0.109 18.917 19.000 0.043 0.000 0.929 135 A HN 0.763 nan 8.150 nan 0.000 0.502 136 I N 0.257 120.837 120.570 0.016 0.000 2.335 136 I HA -0.215 3.955 4.170 0.001 0.000 0.251 136 I C 1.999 178.115 176.117 -0.002 0.000 1.129 136 I CA 1.449 62.744 61.300 -0.008 0.000 1.402 136 I CB -0.555 37.412 38.000 -0.054 0.000 1.069 136 I HN 0.391 nan 8.210 nan 0.000 0.424 137 L N 0.143 121.370 121.223 0.006 0.000 2.291 137 L HA -0.152 4.189 4.340 0.001 0.000 0.214 137 L C 1.818 178.690 176.870 0.004 0.000 1.120 137 L CA 0.544 55.386 54.840 0.004 0.000 0.799 137 L CB -0.736 41.326 42.059 0.006 0.000 0.925 137 L HN 0.260 nan 8.230 nan 0.000 0.446 138 N N 0.383 119.088 118.700 0.009 0.000 2.519 138 N HA -0.119 4.621 4.740 0.001 0.000 0.186 138 N C 1.829 177.343 175.510 0.007 0.000 1.062 138 N CA 0.914 53.969 53.050 0.009 0.000 0.910 138 N CB 0.012 38.508 38.487 0.015 0.000 0.958 138 N HN 0.414 nan 8.380 nan 0.000 0.445 139 L N 0.280 121.506 121.223 0.005 0.000 2.217 139 L HA -0.061 4.279 4.340 0.001 0.000 0.211 139 L C 1.989 178.857 176.870 -0.002 0.000 1.107 139 L CA 0.444 55.285 54.840 0.002 0.000 0.783 139 L CB -0.119 41.941 42.059 0.001 0.000 0.919 139 L HN -0.053 nan 8.230 nan 0.000 0.442 140 V N 0.874 120.786 119.914 -0.003 0.000 2.252 140 V HA -0.209 3.912 4.120 0.001 0.000 0.249 140 V C -0.233 175.858 176.094 -0.004 0.000 1.056 140 V CA 2.056 64.353 62.300 -0.005 0.000 1.022 140 V CB -1.728 30.092 31.823 -0.004 0.000 0.641 140 V HN 0.387 nan 8.190 nan 0.000 0.445 141 P HA -0.046 nan 4.420 nan 0.000 0.228 141 P C 1.359 178.656 177.300 -0.005 0.000 1.151 141 P CA 1.148 64.246 63.100 -0.003 0.000 0.770 141 P CB -0.065 31.634 31.700 -0.002 0.000 0.786 142 L N -2.660 118.559 121.223 -0.006 0.000 2.585 142 L HA 0.277 4.617 4.340 0.001 0.000 0.226 142 L C 1.106 177.969 176.870 -0.012 0.000 1.113 142 L CA -0.339 54.496 54.840 -0.009 0.000 0.876 142 L CB -0.293 41.761 42.059 -0.008 0.000 1.072 142 L HN -0.173 nan 8.230 nan 0.000 0.468 143 A N 0.602 123.416 122.820 -0.010 0.000 2.304 143 A HA 0.348 4.668 4.320 0.001 0.000 0.301 143 A C 1.013 178.590 177.584 -0.010 0.000 1.132 143 A CA -0.493 51.537 52.037 -0.012 0.000 0.819 143 A CB 0.518 19.512 19.000 -0.010 0.000 1.094 143 A HN 0.261 nan 8.150 nan 0.000 0.492 144 E N 0.840 121.034 120.200 -0.011 0.000 2.442 144 E HA 0.058 4.408 4.350 0.001 0.000 0.195 144 E C 0.253 176.851 176.600 -0.004 0.000 1.030 144 E CA 0.768 57.164 56.400 -0.007 0.000 0.869 144 E CB 0.123 29.819 29.700 -0.007 0.000 0.857 144 E HN 0.384 nan 8.360 nan 0.000 0.505 145 S N 0.344 116.041 115.700 -0.004 0.000 2.619 145 S HA 0.490 4.961 4.470 0.001 0.000 0.280 145 S C -1.337 173.261 174.600 -0.005 0.000 1.150 145 S CA -0.641 57.558 58.200 -0.002 0.000 0.978 145 S CB 1.579 64.781 63.200 0.004 0.000 1.041 145 S HN -0.033 nan 8.310 nan 0.000 0.485 146 V N 4.566 124.476 119.914 -0.006 0.000 2.623 146 V HA 0.727 4.847 4.120 0.001 0.000 0.304 146 V C -0.760 175.328 176.094 -0.010 0.000 1.054 146 V CA -0.650 61.645 62.300 -0.009 0.000 0.882 146 V CB 1.718 33.536 31.823 -0.009 0.000 1.002 146 V HN 0.719 nan 8.190 nan 0.000 0.424 147 V N 4.069 123.976 119.914 -0.013 0.000 2.789 147 V HA 0.586 4.706 4.120 0.001 0.000 0.311 147 V C -0.614 175.467 176.094 -0.021 0.000 1.073 147 V CA -0.754 61.537 62.300 -0.015 0.000 0.921 147 V CB 2.403 34.218 31.823 -0.012 0.000 1.009 147 V HN 0.870 nan 8.190 nan 0.000 0.426 148 K N 5.376 125.762 120.400 -0.025 0.000 2.394 148 K HA 0.601 4.922 4.320 0.001 0.000 0.260 148 K C -0.913 175.665 176.600 -0.037 0.000 0.967 148 K CA -0.530 55.737 56.287 -0.034 0.000 0.855 148 K CB 1.119 33.596 32.500 -0.038 0.000 1.101 148 K HN 0.582 nan 8.250 nan 0.000 0.433 149 L N 1.584 122.784 121.223 -0.038 0.000 2.468 149 L HA 0.362 4.702 4.340 0.001 0.000 0.254 149 L C 0.676 177.518 176.870 -0.045 0.000 1.171 149 L CA -0.406 54.414 54.840 -0.033 0.000 0.809 149 L CB 1.270 43.315 42.059 -0.025 0.000 1.155 149 L HN 0.560 nan 8.230 nan 0.000 0.473 150 T N -0.198 114.336 114.554 -0.033 0.000 2.893 150 T HA 0.719 5.069 4.350 0.001 0.000 0.291 150 T C -0.616 174.080 174.700 -0.007 0.000 1.028 150 T CA -0.330 61.746 62.100 -0.040 0.000 0.995 150 T CB 1.843 70.687 68.868 -0.040 0.000 1.051 150 T HN 0.705 nan 8.240 nan 0.000 0.470 151 A N 2.150 124.971 122.820 0.002 0.000 2.312 151 A HA 0.877 5.197 4.320 0.001 0.000 0.310 151 A C -0.780 176.835 177.584 0.051 0.000 1.139 151 A CA -0.562 51.507 52.037 0.055 0.000 0.886 151 A CB 0.933 20.000 19.000 0.113 0.000 1.350 151 A HN 0.641 nan 8.150 nan 0.000 0.479 152 V N 0.186 120.145 119.914 0.075 0.000 2.439 152 V HA 0.239 4.360 4.120 0.001 0.000 0.282 152 V C 0.445 176.572 176.094 0.054 0.000 1.039 152 V CA -0.697 61.647 62.300 0.073 0.000 0.913 152 V CB 0.879 32.761 31.823 0.099 0.000 0.983 152 V HN 0.937 nan 8.190 nan 0.000 0.460 153 C N 6.679 125.992 119.300 0.022 0.000 2.638 153 C HA 0.145 4.605 4.460 0.001 0.000 0.410 153 C C 1.775 176.645 174.990 -0.200 0.000 1.404 153 C CA -0.062 58.927 59.018 -0.048 0.000 1.651 153 C CB -0.945 26.762 27.740 -0.055 0.000 2.495 153 C HN 0.972 nan 8.230 nan 0.000 0.606 154 M N 3.413 122.872 119.600 -0.236 0.000 2.659 154 M HA 0.015 4.495 4.480 0.001 0.000 0.243 154 M C 1.629 177.566 176.300 -0.606 0.000 1.111 154 M CA 1.282 56.335 55.300 -0.412 0.000 1.070 154 M CB -0.068 32.176 32.600 -0.593 0.000 1.525 154 M HN 0.784 nan 8.290 nan 0.000 0.517 155 E N -1.213 118.660 120.200 -0.545 0.000 2.364 155 E HA 0.003 4.353 4.350 0.001 0.000 0.203 155 E C 1.598 177.832 176.600 -0.609 0.000 0.888 155 E CA 0.601 56.730 56.400 -0.452 0.000 0.989 155 E CB 0.564 30.185 29.700 -0.132 0.000 0.985 155 E HN 0.662 nan 8.360 nan 0.000 0.499 156 C N -1.513 117.429 119.300 -0.596 0.000 3.724 156 C HA 0.412 4.873 4.460 0.001 0.000 0.327 156 C C 0.643 175.512 174.990 -0.201 0.000 1.490 156 C CA -0.547 58.261 59.018 -0.351 0.000 1.825 156 C CB -0.862 26.821 27.740 -0.094 0.000 2.613 156 C HN 0.479 nan 8.230 nan 0.000 0.692 157 F N 0.539 120.494 119.950 0.008 0.000 2.884 157 F HA -0.178 4.349 4.527 0.000 0.000 0.294 157 F C 0.987 176.792 175.800 0.008 0.000 0.723 157 F CA 0.909 58.909 58.000 -0.000 0.000 1.294 157 F CB -2.016 36.980 39.000 -0.007 0.000 1.551 157 F HN 0.374 nan 8.300 nan 0.000 0.363 158 R N 0.927 121.487 120.500 0.100 0.000 2.517 158 R HA 0.394 4.734 4.340 0.001 0.000 0.250 158 R C 0.556 176.886 176.300 0.051 0.000 1.213 158 R CA -0.933 55.212 56.100 0.075 0.000 1.146 158 R CB 0.365 30.699 30.300 0.057 0.000 1.279 158 R HN 0.216 nan 8.270 nan 0.000 0.597 159 E N 0.319 120.539 120.200 0.033 0.000 2.384 159 E HA 0.145 4.495 4.350 0.001 0.000 0.266 159 E C -0.822 175.770 176.600 -0.013 0.000 1.012 159 E CA -0.039 56.366 56.400 0.009 0.000 0.901 159 E CB 1.067 30.764 29.700 -0.005 0.000 0.967 159 E HN 0.445 nan 8.360 nan 0.000 0.435 160 A N 2.163 124.967 122.820 -0.027 0.000 2.318 160 A HA 0.571 4.892 4.320 0.001 0.000 0.324 160 A C 0.281 177.758 177.584 -0.179 0.000 1.170 160 A CA -0.228 51.774 52.037 -0.058 0.000 0.810 160 A CB 1.456 20.469 19.000 0.021 0.000 1.198 160 A HN 0.672 nan 8.150 nan 0.000 0.484 161 A N 1.871 124.426 122.820 -0.441 0.000 2.382 161 A HA 0.570 4.890 4.320 0.001 0.000 0.228 161 A C 0.019 177.141 177.584 -0.770 0.000 1.217 161 A CA 0.362 51.977 52.037 -0.703 0.000 0.923 161 A CB 0.130 18.536 19.000 -0.989 0.000 0.979 161 A HN 0.757 nan 8.150 nan 0.000 0.515 162 Y N -1.298 119.003 120.300 0.001 0.000 2.633 162 Y HA 0.604 5.154 4.550 0.000 0.000 0.339 162 Y C 0.009 175.971 175.900 0.103 0.000 1.045 162 Y CA -1.096 56.999 58.100 -0.008 0.000 1.098 162 Y CB 1.506 39.881 38.460 -0.142 0.000 1.296 162 Y HN -0.130 nan 8.280 nan 0.000 0.494 163 T N 1.378 116.123 114.554 0.319 0.000 2.779 163 T HA 0.348 4.699 4.350 0.001 0.000 0.280 163 T C -0.881 174.105 174.700 0.477 0.000 0.987 163 T CA -1.030 61.271 62.100 0.335 0.000 0.966 163 T CB 1.040 70.019 68.868 0.185 0.000 0.933 163 T HN 0.435 nan 8.240 nan 0.000 0.442 164 K N 2.549 123.219 120.400 0.451 0.000 2.185 164 K HA 0.431 4.751 4.320 0.001 0.000 0.269 164 K C -0.064 176.718 176.600 0.303 0.000 0.987 164 K CA -0.861 55.613 56.287 0.311 0.000 0.865 164 K CB 1.113 33.692 32.500 0.131 0.000 1.090 164 K HN 0.453 nan 8.250 nan 0.000 0.450 165 R N 4.929 125.559 120.500 0.216 0.000 2.340 165 R HA 0.147 4.487 4.340 0.001 0.000 0.300 165 R C 0.593 176.772 176.300 -0.202 0.000 1.069 165 R CA -0.161 55.864 56.100 -0.125 0.000 0.984 165 R CB 0.493 30.600 30.300 -0.321 0.000 1.003 165 R HN 0.806 nan 8.270 nan 0.000 0.459 166 L N 3.061 124.101 121.223 -0.305 0.000 2.095 166 L HA 0.127 4.467 4.340 0.001 0.000 0.204 166 L C 1.594 178.332 176.870 -0.220 0.000 1.080 166 L CA 0.895 55.576 54.840 -0.265 0.000 0.759 166 L CB -0.459 41.419 42.059 -0.301 0.000 0.914 166 L HN 0.784 nan 8.230 nan 0.000 0.439 167 G N -0.454 108.194 108.800 -0.252 0.000 2.489 167 G HA2 0.205 4.165 3.960 0.001 0.000 0.271 167 G HA3 0.205 4.165 3.960 0.001 0.000 0.271 167 G C 0.830 175.621 174.900 -0.182 0.000 1.427 167 G CA 0.536 45.516 45.100 -0.200 0.000 1.057 167 G HN 0.240 nan 8.290 nan 0.000 0.532 168 T N -2.045 112.418 114.554 -0.150 0.000 3.010 168 T HA 0.192 4.542 4.350 0.001 0.000 0.257 168 T C 0.675 175.302 174.700 -0.122 0.000 1.020 168 T CA 0.147 62.180 62.100 -0.112 0.000 0.938 168 T CB -0.041 68.784 68.868 -0.072 0.000 1.049 168 T HN 0.617 nan 8.240 nan 0.000 0.522 169 E N 1.845 121.943 120.200 -0.170 0.000 2.442 169 E HA 0.098 4.449 4.350 0.001 0.000 0.262 169 E C -0.158 176.322 176.600 -0.199 0.000 1.004 169 E CA 0.039 56.343 56.400 -0.161 0.000 0.928 169 E CB 1.182 30.784 29.700 -0.164 0.000 0.937 169 E HN 0.321 nan 8.360 nan 0.000 0.446 170 K N 0.534 120.883 120.400 -0.086 0.000 2.399 170 K HA 0.001 4.322 4.320 0.001 0.000 0.196 170 K C 0.437 177.087 176.600 0.084 0.000 1.103 170 K CA -0.031 56.273 56.287 0.028 0.000 0.986 170 K CB 0.378 32.916 32.500 0.064 0.000 0.952 170 K HN 0.613 nan 8.250 nan 0.000 0.541 171 E N 1.378 121.590 120.200 0.020 0.000 2.404 171 E HA -0.026 4.325 4.350 0.001 0.000 0.261 171 E C 0.927 177.584 176.600 0.095 0.000 1.074 171 E CA -0.026 56.409 56.400 0.059 0.000 0.917 171 E CB 1.163 30.884 29.700 0.035 0.000 0.965 171 E HN -0.238 nan 8.360 nan 0.000 0.433 172 V N 1.706 121.702 119.914 0.137 0.000 2.244 172 V HA -0.213 3.907 4.120 0.001 0.000 0.244 172 V C 1.440 177.659 176.094 0.208 0.000 1.042 172 V CA 2.023 64.410 62.300 0.145 0.000 1.006 172 V CB -0.663 31.148 31.823 -0.020 0.000 0.641 172 V HN 0.799 nan 8.190 nan 0.000 0.446 173 E N 0.842 121.188 120.200 0.244 0.000 2.029 173 E HA 0.274 4.624 4.350 0.001 0.000 0.276 173 E C -1.361 175.344 176.600 0.175 0.000 1.163 173 E CA -0.105 56.484 56.400 0.314 0.000 0.909 173 E CB 0.443 30.284 29.700 0.234 0.000 1.046 173 E HN 0.265 nan 8.360 nan 0.000 0.406 174 V N 6.896 126.946 119.914 0.226 0.000 2.419 174 V HA 0.203 4.323 4.120 0.001 0.000 0.287 174 V C -0.131 176.112 176.094 0.248 0.000 1.017 174 V CA -0.928 61.465 62.300 0.155 0.000 0.844 174 V CB 1.095 32.958 31.823 0.067 0.000 1.011 174 V HN 0.631 nan 8.190 nan 0.000 0.429 175 I N 3.980 124.637 120.570 0.144 0.000 2.648 175 I HA 0.657 4.828 4.170 0.001 0.000 0.284 175 I C 0.963 177.198 176.117 0.197 0.000 1.153 175 I CA 0.868 62.256 61.300 0.147 0.000 1.426 175 I CB 0.559 38.583 38.000 0.041 0.000 1.381 175 I HN 0.813 nan 8.210 nan 0.000 0.571 176 G N 3.430 112.387 108.800 0.261 0.000 2.328 176 G HA2 0.530 4.491 3.960 0.001 0.000 0.295 176 G HA3 0.530 4.491 3.960 0.001 0.000 0.295 176 G C -0.683 174.426 174.900 0.349 0.000 1.413 176 G CA -0.138 45.130 45.100 0.280 0.000 0.817 176 G HN 0.876 nan 8.290 nan 0.000 0.546 177 G N -1.191 107.815 108.800 0.344 0.000 3.175 177 G HA2 0.683 4.643 3.960 0.001 0.000 0.153 177 G HA3 0.683 4.643 3.960 0.001 0.000 0.153 177 G C 1.424 176.667 174.900 0.572 0.000 1.216 177 G CA 0.732 46.099 45.100 0.446 0.000 0.943 177 G HN 1.694 nan 8.290 nan 0.000 0.611 178 A N 0.297 123.363 122.820 0.410 0.000 2.172 178 A HA 0.021 4.342 4.320 0.001 0.000 0.216 178 A C 1.849 179.547 177.584 0.190 0.000 1.154 178 A CA 2.101 54.252 52.037 0.189 0.000 0.701 178 A CB -0.591 18.304 19.000 -0.175 0.000 0.789 178 A HN 0.600 nan 8.150 nan 0.000 0.465 179 D N -0.162 120.334 120.400 0.159 0.000 2.224 179 D HA -0.137 4.503 4.640 0.001 0.000 0.205 179 D C 1.421 177.737 176.300 0.028 0.000 0.965 179 D CA 1.191 55.240 54.000 0.082 0.000 0.852 179 D CB -0.207 40.630 40.800 0.061 0.000 0.947 179 D HN 0.473 nan 8.370 nan 0.000 0.494 180 K N -1.432 119.001 120.400 0.056 0.000 2.391 180 K HA 0.133 4.453 4.320 0.001 0.000 0.197 180 K C -0.331 176.045 176.600 -0.373 0.000 1.087 180 K CA -0.016 56.158 56.287 -0.188 0.000 1.012 180 K CB 1.135 33.487 32.500 -0.246 0.000 0.925 180 K HN 0.132 nan 8.250 nan 0.000 0.547 181 Y N -0.511 119.901 120.300 0.187 0.000 2.524 181 Y HA 0.340 4.890 4.550 0.001 0.000 0.347 181 Y C -0.439 175.764 175.900 0.506 0.000 1.005 181 Y CA -1.230 57.037 58.100 0.280 0.000 1.025 181 Y CB 1.616 40.267 38.460 0.318 0.000 1.275 181 Y HN -0.079 nan 8.280 nan 0.000 0.460 182 H N 0.095 119.431 119.070 0.443 0.000 2.538 182 H HA 0.435 4.992 4.556 0.001 0.000 0.353 182 H C -0.675 174.905 175.328 0.419 0.000 1.109 182 H CA -1.741 54.510 56.048 0.338 0.000 1.192 182 H CB 1.808 31.658 29.762 0.145 0.000 1.555 182 H HN 0.602 nan 8.280 nan 0.000 0.518 183 S N 1.941 117.976 115.700 0.558 0.000 2.549 183 S HA 0.504 4.975 4.470 0.001 0.000 0.279 183 S C 0.150 174.889 174.600 0.232 0.000 1.321 183 S CA -0.557 57.876 58.200 0.388 0.000 1.054 183 S CB 0.858 64.302 63.200 0.406 0.000 0.899 183 S HN 0.323 nan 8.310 nan 0.000 0.497 184 V N 2.248 122.293 119.914 0.218 0.000 3.012 184 V HA 0.455 4.575 4.120 0.001 0.000 0.307 184 V C 0.270 176.485 176.094 0.201 0.000 1.166 184 V CA -0.939 61.482 62.300 0.201 0.000 0.974 184 V CB 1.893 33.883 31.823 0.278 0.000 1.040 184 V HN 1.424 nan 8.190 nan 0.000 0.428 185 C N 3.901 123.297 119.300 0.160 0.000 2.560 185 C HA 0.502 4.962 4.460 0.001 0.000 0.334 185 C C 2.017 177.209 174.990 0.337 0.000 1.404 185 C CA -0.019 59.108 59.018 0.181 0.000 2.410 185 C CB 0.265 28.071 27.740 0.109 0.000 2.268 185 C HN 1.081 nan 8.230 nan 0.000 0.673 186 R N -0.252 120.474 120.500 0.375 0.000 2.083 186 R HA -0.100 4.240 4.340 0.001 0.000 0.237 186 R C 2.074 178.547 176.300 0.289 0.000 1.137 186 R CA 1.978 58.274 56.100 0.326 0.000 0.951 186 R CB -0.439 30.048 30.300 0.310 0.000 0.851 186 R HN 0.871 nan 8.270 nan 0.000 0.434 187 L N -0.247 121.119 121.223 0.238 0.000 2.017 187 L HA -0.239 4.102 4.340 0.001 0.000 0.208 187 L C 2.718 179.704 176.870 0.193 0.000 1.073 187 L CA 1.274 56.242 54.840 0.213 0.000 0.745 187 L CB -0.419 41.724 42.059 0.140 0.000 0.894 187 L HN 0.421 nan 8.230 nan 0.000 0.432 188 C N -1.421 117.970 119.300 0.151 0.000 2.432 188 C HA -0.193 4.268 4.460 0.001 0.000 0.280 188 C C 2.690 177.742 174.990 0.103 0.000 1.353 188 C CA 0.104 59.187 59.018 0.108 0.000 1.766 188 C CB -0.897 26.887 27.740 0.074 0.000 1.924 188 C HN 0.498 nan 8.230 nan 0.000 0.509 189 Y N 0.108 120.400 120.300 -0.012 0.000 2.207 189 Y HA -0.162 4.388 4.550 0.001 0.000 0.287 189 Y C 1.815 177.563 175.900 -0.253 0.000 1.156 189 Y CA 1.756 59.747 58.100 -0.181 0.000 1.182 189 Y CB -0.317 37.902 38.460 -0.401 0.000 0.979 189 Y HN 0.363 nan 8.280 nan 0.000 0.521 190 F N -0.164 119.863 119.950 0.129 0.000 2.727 190 F HA 0.141 4.668 4.527 0.000 0.000 0.302 190 F C 1.449 177.249 175.800 0.000 0.000 1.097 190 F CA -0.231 57.801 58.000 0.053 0.000 1.330 190 F CB -0.018 39.041 39.000 0.098 0.000 1.084 190 F HN -0.265 nan 8.300 nan 0.000 0.578 191 K N 0.000 120.482 120.400 0.137 0.000 2.780 191 K HA 0.000 4.320 4.320 0.001 0.000 0.191 191 K CA 0.000 56.335 56.287 0.080 0.000 0.838 191 K CB 0.000 32.532 32.500 0.053 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543