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 1k0o_1_A DATA FIRST_RESID 6 DATA SEQUENCE PQVELFVKAG SDGAKIGNCP FSQRLFMVLW LKGVTFNVTT VDTKRRTETV DATA SEQUENCE QKLCPGGELP FLLYGTEVHT DTNKIEEFLE AVLCPPRYPK LAALNPESNT DATA SEQUENCE AGLDIFAKFS AYIKNSNPAL NDNLEKGLLK ALKVLDNYLT SPLPEGXXXX DATA SEQUENCE XXXXXXXSQR KFLDGNELTL ADCNLLPKLH IVQVVCKKYR GFTIPEAFRG DATA SEQUENCE VHRYLSNAYA REEFASTCPD DEEIELAYEQ VAKALK 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.103 177.300 -0.328 0.000 1.155 6 P CA 0.000 62.944 63.100 -0.260 0.000 0.800 6 P CB 0.000 31.439 31.700 -0.436 0.000 0.726 7 Q N 0.700 120.387 119.800 -0.188 0.000 2.398 7 Q HA 0.249 4.587 4.340 -0.002 0.000 0.329 7 Q C -0.340 175.576 176.000 -0.141 0.000 1.079 7 Q CA 0.418 56.146 55.803 -0.125 0.000 1.041 7 Q CB 0.378 29.078 28.738 -0.063 0.000 1.084 7 Q HN 0.184 nan 8.270 nan 0.000 0.386 8 V N 3.351 123.230 119.914 -0.059 0.000 2.384 8 V HA 0.323 4.442 4.120 -0.002 0.000 0.287 8 V C -0.299 175.832 176.094 0.062 0.000 1.020 8 V CA -0.526 61.789 62.300 0.026 0.000 0.850 8 V CB 1.555 33.416 31.823 0.063 0.000 0.987 8 V HN 0.728 nan 8.190 nan 0.000 0.436 9 E N 3.710 123.954 120.200 0.074 0.000 2.241 9 E HA 0.571 4.919 4.350 -0.002 0.000 0.263 9 E C -1.663 174.922 176.600 -0.026 0.000 0.882 9 E CA -0.747 55.645 56.400 -0.013 0.000 0.769 9 E CB 1.950 31.632 29.700 -0.030 0.000 1.185 9 E HN 0.589 nan 8.360 nan 0.000 0.415 10 L N 5.285 126.425 121.223 -0.139 0.000 2.295 10 L HA 0.532 4.870 4.340 -0.002 0.000 0.285 10 L C -1.643 175.017 176.870 -0.350 0.000 1.035 10 L CA -0.061 54.692 54.840 -0.145 0.000 0.806 10 L CB 0.597 42.569 42.059 -0.145 0.000 1.214 10 L HN 0.510 nan 8.230 nan 0.000 0.426 11 F N 5.459 125.164 119.950 -0.408 0.000 2.388 11 F HA 0.587 5.113 4.527 -0.002 0.000 0.358 11 F C 0.133 175.781 175.800 -0.253 0.000 1.122 11 F CA -0.635 57.072 58.000 -0.489 0.000 1.056 11 F CB 1.654 39.917 39.000 -1.228 0.000 1.155 11 F HN 0.393 nan 8.300 nan 0.000 0.461 12 V N 0.411 120.344 119.914 0.031 0.000 3.046 12 V HA 0.558 4.676 4.120 -0.002 0.000 0.316 12 V C -0.456 175.716 176.094 0.129 0.000 1.104 12 V CA -1.420 60.944 62.300 0.106 0.000 1.006 12 V CB 1.780 33.685 31.823 0.137 0.000 1.058 12 V HN 0.669 nan 8.190 nan 0.000 0.440 13 K N 1.656 122.145 120.400 0.147 0.000 2.401 13 K HA 0.581 4.900 4.320 -0.002 0.000 0.278 13 K C 0.246 176.916 176.600 0.117 0.000 1.018 13 K CA 0.254 56.623 56.287 0.136 0.000 0.981 13 K CB 0.948 33.532 32.500 0.140 0.000 0.933 13 K HN 1.167 nan 8.250 nan 0.000 0.477 14 A N 3.129 126.010 122.820 0.102 0.000 2.351 14 A HA 0.433 4.751 4.320 -0.002 0.000 0.257 14 A C 0.512 178.145 177.584 0.081 0.000 1.087 14 A CA 0.027 52.115 52.037 0.085 0.000 0.798 14 A CB 0.824 19.869 19.000 0.076 0.000 1.033 14 A HN 0.914 nan 8.150 nan 0.000 0.488 15 G N -0.252 108.593 108.800 0.074 0.000 2.582 15 G HA2 0.350 4.309 3.960 -0.002 0.000 0.232 15 G HA3 0.350 4.309 3.960 -0.002 0.000 0.232 15 G C 1.349 176.287 174.900 0.063 0.000 1.458 15 G CA 0.534 45.678 45.100 0.073 0.000 1.062 15 G HN 1.331 nan 8.290 nan 0.000 0.566 16 S N -0.084 115.653 115.700 0.061 0.000 2.419 16 S HA -0.153 4.316 4.470 -0.002 0.000 0.233 16 S C 1.380 176.008 174.600 0.046 0.000 1.016 16 S CA 1.848 60.081 58.200 0.055 0.000 0.974 16 S CB -0.198 63.036 63.200 0.056 0.000 0.786 16 S HN 0.636 nan 8.310 nan 0.000 0.492 17 D N 0.241 120.667 120.400 0.043 0.000 2.358 17 D HA 0.278 4.917 4.640 -0.002 0.000 0.224 17 D C 1.304 177.627 176.300 0.038 0.000 1.123 17 D CA 0.326 54.348 54.000 0.037 0.000 0.833 17 D CB -0.540 40.279 40.800 0.032 0.000 0.946 17 D HN 0.508 nan 8.370 nan 0.000 0.505 18 G N -0.414 108.412 108.800 0.044 0.000 2.189 18 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.267 18 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.267 18 G C 0.924 175.851 174.900 0.046 0.000 0.975 18 G CA 0.604 45.732 45.100 0.046 0.000 0.644 18 G HN 0.909 nan 8.290 nan 0.000 0.537 19 A N -0.396 122.449 122.820 0.042 0.000 1.878 19 A HA 0.600 4.919 4.320 -0.002 0.000 0.201 19 A C 1.172 178.780 177.584 0.039 0.000 1.684 19 A CA 1.320 53.379 52.037 0.038 0.000 1.113 19 A CB 0.126 19.143 19.000 0.028 0.000 1.131 19 A HN 0.979 nan 8.150 nan 0.000 0.472 20 K N 0.288 120.712 120.400 0.039 0.000 2.234 20 K HA 0.428 4.746 4.320 -0.002 0.000 0.251 20 K C -0.550 176.082 176.600 0.053 0.000 1.011 20 K CA -0.247 56.064 56.287 0.040 0.000 0.889 20 K CB 0.544 33.066 32.500 0.036 0.000 1.011 20 K HN 0.223 nan 8.250 nan 0.000 0.505 21 I N 1.567 122.169 120.570 0.053 0.000 2.496 21 I HA 0.082 4.250 4.170 -0.002 0.000 0.285 21 I C 0.899 177.060 176.117 0.073 0.000 1.080 21 I CA 0.092 61.436 61.300 0.073 0.000 1.404 21 I CB 0.903 38.949 38.000 0.077 0.000 1.403 21 I HN 0.816 nan 8.210 nan 0.000 0.539 22 G N 5.055 113.910 108.800 0.092 0.000 2.535 22 G HA2 0.097 4.055 3.960 -0.002 0.000 0.303 22 G HA3 0.097 4.055 3.960 -0.002 0.000 0.303 22 G C -0.351 174.617 174.900 0.113 0.000 1.237 22 G CA -0.655 44.504 45.100 0.098 0.000 0.986 22 G HN 0.708 nan 8.290 nan 0.000 0.494 23 N N -1.202 117.576 118.700 0.130 0.000 2.468 23 N HA 0.178 4.917 4.740 -0.002 0.000 0.265 23 N C -1.217 174.394 175.510 0.168 0.000 1.199 23 N CA 0.251 53.397 53.050 0.160 0.000 0.928 23 N CB 0.635 39.249 38.487 0.211 0.000 1.059 23 N HN 0.428 nan 8.380 nan 0.000 0.467 24 C N 7.110 126.502 119.300 0.153 0.000 3.122 24 C HA 0.240 4.698 4.460 -0.002 0.000 0.415 24 C C -1.988 173.034 174.990 0.052 0.000 1.033 24 C CA -0.986 58.129 59.018 0.162 0.000 1.262 24 C CB 1.201 29.072 27.740 0.219 0.000 1.641 24 C HN 0.645 nan 8.230 nan 0.000 0.540 25 P HA 0.026 nan 4.420 nan 0.000 0.225 25 P C 1.260 178.359 177.300 -0.336 0.000 1.156 25 P CA 1.249 64.147 63.100 -0.336 0.000 0.787 25 P CB 0.024 31.326 31.700 -0.664 0.000 0.802 26 F N 0.650 120.630 119.950 0.049 0.000 2.128 26 F HA -0.056 4.470 4.527 -0.002 0.000 0.295 26 F C 2.634 178.481 175.800 0.079 0.000 1.100 26 F CA 1.150 59.184 58.000 0.057 0.000 1.260 26 F CB -1.623 37.420 39.000 0.072 0.000 1.009 26 F HN -0.139 nan 8.300 nan 0.000 0.476 27 S N -0.268 115.593 115.700 0.267 0.000 2.359 27 S HA -0.288 4.181 4.470 -0.002 0.000 0.224 27 S C 2.037 176.768 174.600 0.220 0.000 1.035 27 S CA 1.557 59.892 58.200 0.225 0.000 1.018 27 S CB -0.531 62.800 63.200 0.218 0.000 0.876 27 S HN 0.446 nan 8.310 nan 0.000 0.448 28 Q N 1.003 120.891 119.800 0.147 0.000 2.079 28 Q HA -0.119 4.220 4.340 -0.002 0.000 0.200 28 Q C 2.360 178.430 176.000 0.117 0.000 0.974 28 Q CA 1.101 56.973 55.803 0.114 0.000 0.840 28 Q CB -0.086 28.659 28.738 0.012 0.000 0.898 28 Q HN 0.444 nan 8.270 nan 0.000 0.430 29 R N 0.140 120.680 120.500 0.067 0.000 2.094 29 R HA -0.184 4.154 4.340 -0.002 0.000 0.239 29 R C 2.209 178.556 176.300 0.078 0.000 1.137 29 R CA 1.756 57.885 56.100 0.048 0.000 0.943 29 R CB -0.356 29.963 30.300 0.032 0.000 0.850 29 R HN 0.334 nan 8.270 nan 0.000 0.433 30 L N -0.518 120.767 121.223 0.104 0.000 2.093 30 L HA -0.127 4.211 4.340 -0.002 0.000 0.208 30 L C 2.422 179.314 176.870 0.037 0.000 1.085 30 L CA 1.093 55.963 54.840 0.050 0.000 0.755 30 L CB -0.504 41.580 42.059 0.041 0.000 0.904 30 L HN 0.215 nan 8.230 nan 0.000 0.435 31 F N 0.401 120.356 119.950 0.009 0.000 2.095 31 F HA -0.317 4.209 4.527 -0.001 0.000 0.298 31 F C 2.633 178.497 175.800 0.107 0.000 1.104 31 F CA 1.528 59.572 58.000 0.073 0.000 1.232 31 F CB -0.002 39.096 39.000 0.163 0.000 0.987 31 F HN -0.024 nan 8.300 nan 0.000 0.475 32 M N -0.879 118.905 119.600 0.307 0.000 2.086 32 M HA -0.226 4.253 4.480 -0.002 0.000 0.261 32 M C 2.047 178.408 176.300 0.101 0.000 1.067 32 M CA 1.371 56.770 55.300 0.166 0.000 1.116 32 M CB -0.575 32.042 32.600 0.029 0.000 1.348 32 M HN 0.015 nan 8.290 nan 0.000 0.407 33 V N 0.929 120.862 119.914 0.031 0.000 2.287 33 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 33 V C 2.298 178.351 176.094 -0.069 0.000 1.053 33 V CA 1.776 64.059 62.300 -0.029 0.000 1.027 33 V CB -0.690 31.100 31.823 -0.055 0.000 0.646 33 V HN 0.448 nan 8.190 nan 0.000 0.447 34 L N -1.390 119.717 121.223 -0.193 0.000 2.046 34 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 34 L C 2.436 179.253 176.870 -0.088 0.000 1.077 34 L CA 1.867 56.451 54.840 -0.427 0.000 0.747 34 L CB -0.615 40.682 42.059 -1.270 0.000 0.896 34 L HN 0.509 nan 8.230 nan 0.000 0.432 35 W N 1.033 122.313 121.300 -0.034 0.000 2.355 35 W HA -0.185 4.474 4.660 -0.002 0.000 0.309 35 W C 2.241 178.809 176.519 0.081 0.000 1.206 35 W CA 1.437 58.889 57.345 0.179 0.000 1.284 35 W CB -0.585 29.027 29.460 0.253 0.000 1.145 35 W HN 0.079 nan 8.180 nan 0.000 0.502 36 L N 0.829 122.233 121.223 0.302 0.000 2.131 36 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 36 L C 2.556 179.505 176.870 0.133 0.000 1.092 36 L CA 1.160 56.089 54.840 0.148 0.000 0.759 36 L CB -0.795 41.277 42.059 0.022 0.000 0.903 36 L HN -0.234 nan 8.230 nan 0.000 0.435 37 K N 0.146 120.596 120.400 0.084 0.000 2.217 37 K HA -0.004 4.315 4.320 -0.002 0.000 0.202 37 K C 1.533 178.225 176.600 0.154 0.000 1.051 37 K CA 0.995 57.308 56.287 0.043 0.000 0.952 37 K CB -0.346 32.063 32.500 -0.152 0.000 0.736 37 K HN 0.411 nan 8.250 nan 0.000 0.453 38 G N 1.193 110.103 108.800 0.183 0.000 2.143 38 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.249 38 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.249 38 G C 0.214 175.247 174.900 0.222 0.000 0.981 38 G CA 0.443 45.679 45.100 0.227 0.000 0.665 38 G HN 0.246 nan 8.290 nan 0.000 0.528 39 V N 0.984 120.949 119.914 0.085 0.000 2.811 39 V HA 0.570 4.688 4.120 -0.002 0.000 0.302 39 V C 1.083 177.278 176.094 0.168 0.000 1.063 39 V CA 0.747 63.072 62.300 0.042 0.000 1.088 39 V CB 1.164 32.818 31.823 -0.282 0.000 0.982 39 V HN 0.355 nan 8.190 nan 0.000 0.485 40 T N 8.379 123.013 114.554 0.134 0.000 2.834 40 T HA 0.461 4.809 4.350 -0.002 0.000 0.298 40 T C -0.535 174.254 174.700 0.148 0.000 0.966 40 T CA 0.513 62.662 62.100 0.082 0.000 1.141 40 T CB -0.311 68.573 68.868 0.027 0.000 0.905 40 T HN 0.636 nan 8.240 nan 0.000 0.535 41 F N 1.537 121.404 119.950 -0.139 0.000 2.711 41 F HA 0.707 5.232 4.527 -0.004 0.000 0.313 41 F C -0.934 174.748 175.800 -0.198 0.000 1.141 41 F CA -1.360 56.541 58.000 -0.166 0.000 0.941 41 F CB 1.578 40.462 39.000 -0.193 0.000 1.349 41 F HN 0.234 nan 8.300 nan 0.000 0.464 42 N N 0.359 118.965 118.700 -0.156 0.000 2.380 42 N HA 0.725 5.464 4.740 -0.002 0.000 0.290 42 N C -1.791 173.580 175.510 -0.231 0.000 1.236 42 N CA -0.556 52.311 53.050 -0.305 0.000 0.780 42 N CB 2.773 41.127 38.487 -0.220 0.000 1.438 42 N HN 0.501 nan 8.380 nan 0.000 0.491 43 V N 0.390 120.131 119.914 -0.288 0.000 2.823 43 V HA 0.583 4.701 4.120 -0.002 0.000 0.312 43 V C -0.295 175.629 176.094 -0.282 0.000 1.072 43 V CA -0.465 61.677 62.300 -0.263 0.000 0.937 43 V CB 2.094 33.818 31.823 -0.164 0.000 1.013 43 V HN 0.645 nan 8.190 nan 0.000 0.430 44 T N 2.157 116.476 114.554 -0.391 0.000 2.928 44 T HA 0.522 4.870 4.350 -0.002 0.000 0.296 44 T C -0.140 174.458 174.700 -0.169 0.000 1.000 44 T CA -0.502 61.385 62.100 -0.355 0.000 0.989 44 T CB 1.618 70.067 68.868 -0.699 0.000 1.005 44 T HN 0.959 nan 8.240 nan 0.000 0.442 45 T N 0.027 114.559 114.554 -0.037 0.000 2.922 45 T HA 0.751 5.100 4.350 -0.002 0.000 0.285 45 T C -0.361 174.392 174.700 0.089 0.000 1.005 45 T CA -0.688 61.438 62.100 0.042 0.000 1.061 45 T CB 1.090 69.990 68.868 0.053 0.000 1.007 45 T HN 0.302 nan 8.240 nan 0.000 0.502 46 V N 2.502 122.488 119.914 0.120 0.000 2.482 46 V HA 0.317 4.435 4.120 -0.002 0.000 0.295 46 V C -0.601 175.563 176.094 0.117 0.000 1.026 46 V CA -0.915 61.474 62.300 0.147 0.000 0.856 46 V CB 1.550 33.498 31.823 0.208 0.000 1.001 46 V HN 1.056 nan 8.190 nan 0.000 0.424 47 D N 3.724 124.182 120.400 0.097 0.000 2.374 47 D HA 0.074 4.713 4.640 -0.002 0.000 0.240 47 D C 1.579 177.925 176.300 0.076 0.000 1.229 47 D CA 0.202 54.249 54.000 0.078 0.000 0.895 47 D CB 1.592 42.431 40.800 0.064 0.000 1.046 47 D HN 0.714 nan 8.370 nan 0.000 0.498 48 T N 1.199 115.799 114.554 0.077 0.000 3.026 48 T HA -0.172 4.177 4.350 -0.002 0.000 0.271 48 T C 1.208 175.938 174.700 0.050 0.000 1.149 48 T CA 1.004 63.144 62.100 0.067 0.000 1.088 48 T CB -0.044 68.862 68.868 0.064 0.000 0.857 48 T HN 0.382 nan 8.240 nan 0.000 0.551 49 K N -0.005 120.423 120.400 0.046 0.000 2.358 49 K HA 0.295 4.614 4.320 -0.002 0.000 0.197 49 K C 0.711 177.332 176.600 0.035 0.000 1.025 49 K CA -0.172 56.137 56.287 0.036 0.000 1.104 49 K CB 0.561 33.081 32.500 0.032 0.000 0.855 49 K HN 0.051 nan 8.250 nan 0.000 0.531 50 R N 1.462 121.988 120.500 0.043 0.000 2.857 50 R HA 0.130 4.468 4.340 -0.002 0.000 0.216 50 R C -1.359 174.972 176.300 0.052 0.000 1.555 50 R CA -0.136 55.989 56.100 0.041 0.000 1.408 50 R CB -0.109 30.213 30.300 0.037 0.000 1.553 50 R HN -0.058 nan 8.270 nan 0.000 0.708 51 R N 0.201 120.734 120.500 0.055 0.000 2.615 51 R HA 0.332 4.671 4.340 -0.002 0.000 0.270 51 R C 0.269 176.607 176.300 0.063 0.000 1.081 51 R CA 0.125 56.268 56.100 0.071 0.000 1.154 51 R CB 0.617 30.961 30.300 0.073 0.000 1.063 51 R HN 0.503 nan 8.270 nan 0.000 0.519 52 T N -2.017 112.585 114.554 0.081 0.000 2.849 52 T HA 0.095 4.444 4.350 -0.002 0.000 0.284 52 T C 1.058 175.792 174.700 0.056 0.000 1.004 52 T CA -0.802 61.341 62.100 0.070 0.000 1.021 52 T CB 1.086 70.008 68.868 0.091 0.000 1.013 52 T HN 0.558 nan 8.240 nan 0.000 0.527 53 E N 0.521 120.747 120.200 0.043 0.000 2.058 53 E HA -0.189 4.159 4.350 -0.002 0.000 0.194 53 E C 2.441 179.057 176.600 0.027 0.000 0.997 53 E CA 1.856 58.273 56.400 0.028 0.000 0.801 53 E CB -0.569 29.145 29.700 0.024 0.000 0.746 53 E HN 0.945 nan 8.360 nan 0.000 0.450 54 T N -0.437 114.145 114.554 0.047 0.000 2.708 54 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 54 T C 2.187 176.908 174.700 0.036 0.000 1.037 54 T CA 1.314 63.444 62.100 0.050 0.000 1.146 54 T CB -0.733 68.188 68.868 0.088 0.000 0.865 54 T HN -0.017 nan 8.240 nan 0.000 0.435 55 V N 1.999 121.957 119.914 0.074 0.000 2.343 55 V HA -0.193 3.926 4.120 -0.002 0.000 0.247 55 V C 2.964 179.039 176.094 -0.031 0.000 1.051 55 V CA 1.992 64.325 62.300 0.055 0.000 1.036 55 V CB -0.941 30.982 31.823 0.167 0.000 0.654 55 V HN 0.535 nan 8.190 nan 0.000 0.451 56 Q N -0.556 119.239 119.800 -0.009 0.000 2.234 56 Q HA -0.213 4.126 4.340 -0.002 0.000 0.206 56 Q C 2.259 178.215 176.000 -0.074 0.000 0.980 56 Q CA 1.382 57.163 55.803 -0.037 0.000 0.869 56 Q CB -0.064 28.666 28.738 -0.013 0.000 0.912 56 Q HN 0.620 nan 8.270 nan 0.000 0.436 57 K N -0.223 120.135 120.400 -0.069 0.000 2.202 57 K HA 0.049 4.368 4.320 -0.002 0.000 0.201 57 K C 1.973 178.493 176.600 -0.133 0.000 1.051 57 K CA 0.373 56.611 56.287 -0.081 0.000 0.977 57 K CB 0.221 32.694 32.500 -0.046 0.000 0.792 57 K HN 0.150 nan 8.250 nan 0.000 0.469 58 L N 0.150 121.272 121.223 -0.167 0.000 2.093 58 L HA -0.087 4.251 4.340 -0.002 0.000 0.208 58 L C 1.546 178.146 176.870 -0.451 0.000 1.085 58 L CA 0.473 55.163 54.840 -0.251 0.000 0.755 58 L CB 0.034 41.951 42.059 -0.237 0.000 0.904 58 L HN 0.211 nan 8.230 nan 0.000 0.435 59 C N 0.681 119.657 119.300 -0.539 0.000 3.335 59 C HA 0.374 4.833 4.460 -0.002 0.000 0.217 59 C C -1.083 173.696 174.990 -0.352 0.000 1.330 59 C CA -1.609 57.010 59.018 -0.665 0.000 1.470 59 C CB -0.367 26.591 27.740 -1.303 0.000 1.806 59 C HN 0.087 nan 8.230 nan 0.000 0.468 60 P HA -0.046 nan 4.420 nan 0.000 0.216 60 P C 1.593 178.817 177.300 -0.127 0.000 1.150 60 P CA 1.973 64.982 63.100 -0.152 0.000 0.843 60 P CB 0.040 31.664 31.700 -0.126 0.000 0.787 61 G N -1.608 107.105 108.800 -0.144 0.000 2.744 61 G HA2 0.174 4.133 3.960 -0.002 0.000 0.211 61 G HA3 0.174 4.133 3.960 -0.002 0.000 0.211 61 G C 1.156 176.003 174.900 -0.088 0.000 1.143 61 G CA 0.485 45.521 45.100 -0.106 0.000 0.788 61 G HN 0.450 nan 8.290 nan 0.000 0.534 62 G N -0.104 108.632 108.800 -0.108 0.000 2.153 62 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.252 62 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.252 62 G C 0.106 175.000 174.900 -0.010 0.000 0.994 62 G CA 0.305 45.375 45.100 -0.049 0.000 0.698 62 G HN 0.561 nan 8.290 nan 0.000 0.521 63 E N -0.482 119.693 120.200 -0.042 0.000 2.360 63 E HA 0.550 4.899 4.350 -0.002 0.000 0.269 63 E C 0.266 176.950 176.600 0.140 0.000 1.022 63 E CA 0.129 56.536 56.400 0.011 0.000 0.887 63 E CB 0.999 30.681 29.700 -0.029 0.000 0.990 63 E HN 0.346 nan 8.360 nan 0.000 0.426 64 L N 4.200 125.512 121.223 0.149 0.000 2.445 64 L HA 0.431 4.770 4.340 -0.002 0.000 0.262 64 L C -2.204 174.756 176.870 0.149 0.000 0.974 64 L CA -2.022 52.953 54.840 0.224 0.000 0.822 64 L CB 2.258 44.442 42.059 0.208 0.000 1.339 64 L HN 0.461 nan 8.230 nan 0.000 0.409 65 P HA 0.432 nan 4.420 nan 0.000 0.276 65 P C -1.346 176.107 177.300 0.255 0.000 1.261 65 P CA -0.213 62.999 63.100 0.188 0.000 0.800 65 P CB 0.938 32.733 31.700 0.159 0.000 1.066 66 F N -1.086 118.951 119.950 0.146 0.000 2.643 66 F HA 0.740 5.265 4.527 -0.003 0.000 0.314 66 F C -1.892 174.034 175.800 0.211 0.000 1.096 66 F CA -1.479 56.589 58.000 0.112 0.000 0.953 66 F CB 1.127 40.133 39.000 0.010 0.000 1.345 66 F HN 0.228 nan 8.300 nan 0.000 0.468 67 L N 2.569 123.996 121.223 0.340 0.000 2.381 67 L HA 0.773 5.112 4.340 -0.002 0.000 0.268 67 L C -2.029 175.068 176.870 0.378 0.000 0.997 67 L CA -0.884 54.123 54.840 0.278 0.000 0.818 67 L CB 1.962 44.130 42.059 0.183 0.000 1.310 67 L HN 0.864 nan 8.230 nan 0.000 0.416 68 L N 4.608 126.051 121.223 0.367 0.000 2.305 68 L HA 0.460 4.799 4.340 -0.002 0.000 0.284 68 L C -1.682 175.377 176.870 0.316 0.000 1.013 68 L CA -0.097 54.953 54.840 0.350 0.000 0.819 68 L CB 1.179 43.464 42.059 0.376 0.000 1.227 68 L HN 0.657 nan 8.230 nan 0.000 0.417 69 Y N 6.046 126.466 120.300 0.199 0.000 2.478 69 Y HA 0.577 5.125 4.550 -0.003 0.000 0.329 69 Y C 0.910 176.906 175.900 0.160 0.000 0.967 69 Y CA 0.500 58.708 58.100 0.180 0.000 1.255 69 Y CB 0.812 39.407 38.460 0.226 0.000 1.103 69 Y HN 0.903 nan 8.280 nan 0.000 0.497 70 G N 3.200 111.954 108.800 -0.076 0.000 2.574 70 G HA2 -0.423 3.535 3.960 -0.002 0.000 0.301 70 G HA3 -0.423 3.535 3.960 -0.002 0.000 0.301 70 G C 0.919 175.860 174.900 0.067 0.000 1.166 70 G CA 0.812 45.898 45.100 -0.024 0.000 0.971 70 G HN 1.158 nan 8.290 nan 0.000 0.542 71 T N -1.027 113.578 114.554 0.087 0.000 3.092 71 T HA 0.527 4.875 4.350 -0.002 0.000 0.258 71 T C 0.436 175.188 174.700 0.088 0.000 1.031 71 T CA 1.216 63.365 62.100 0.082 0.000 0.925 71 T CB 0.729 69.629 68.868 0.053 0.000 1.036 71 T HN 0.652 nan 8.240 nan 0.000 0.544 72 E N 1.336 121.616 120.200 0.133 0.000 2.175 72 E HA 0.503 4.851 4.350 -0.002 0.000 0.278 72 E C -0.871 175.801 176.600 0.121 0.000 0.969 72 E CA -0.658 55.794 56.400 0.086 0.000 0.796 72 E CB 1.515 31.265 29.700 0.084 0.000 1.104 72 E HN 0.138 nan 8.360 nan 0.000 0.395 73 V N 5.893 125.806 119.914 -0.001 0.000 2.498 73 V HA 0.221 4.340 4.120 -0.002 0.000 0.279 73 V C -0.115 175.908 176.094 -0.118 0.000 1.048 73 V CA -0.316 62.002 62.300 0.031 0.000 0.967 73 V CB 0.865 32.645 31.823 -0.072 0.000 0.988 73 V HN 0.686 nan 8.190 nan 0.000 0.473 74 H N 2.245 121.320 119.070 0.007 0.000 2.529 74 H HA 0.488 5.043 4.556 -0.002 0.000 0.348 74 H C -0.256 175.091 175.328 0.032 0.000 1.079 74 H CA -0.249 55.761 56.048 -0.064 0.000 1.198 74 H CB 2.336 31.997 29.762 -0.169 0.000 1.521 74 H HN 0.651 nan 8.280 nan 0.000 0.514 75 T N 1.615 116.212 114.554 0.071 0.000 2.916 75 T HA 0.331 4.680 4.350 -0.002 0.000 0.292 75 T C -1.329 173.399 174.700 0.045 0.000 1.064 75 T CA -0.450 61.690 62.100 0.066 0.000 1.011 75 T CB 1.113 69.971 68.868 -0.018 0.000 1.152 75 T HN 0.881 nan 8.240 nan 0.000 0.510 76 D N 1.382 121.804 120.400 0.036 0.000 4.704 76 D HA -0.121 4.518 4.640 -0.002 0.000 0.225 76 D C 0.852 177.174 176.300 0.037 0.000 1.436 76 D CA 0.974 54.979 54.000 0.007 0.000 1.085 76 D CB -0.855 39.943 40.800 -0.002 0.000 0.518 76 D HN 0.540 nan 8.370 nan 0.000 0.246 77 T N 3.292 117.861 114.554 0.026 0.000 2.653 77 T HA -0.199 4.150 4.350 -0.002 0.000 0.268 77 T C 1.595 176.346 174.700 0.085 0.000 1.035 77 T CA 1.624 63.773 62.100 0.082 0.000 1.154 77 T CB -0.234 68.716 68.868 0.136 0.000 0.862 77 T HN 0.514 nan 8.240 nan 0.000 0.441 78 N N 1.017 119.758 118.700 0.068 0.000 2.084 78 N HA -0.050 4.688 4.740 -0.002 0.000 0.190 78 N C 1.873 177.420 175.510 0.061 0.000 1.030 78 N CA 1.086 54.175 53.050 0.065 0.000 0.849 78 N CB -0.198 38.321 38.487 0.053 0.000 1.012 78 N HN 0.479 nan 8.380 nan 0.000 0.423 79 K N 0.584 121.019 120.400 0.058 0.000 2.148 79 K HA 0.027 4.346 4.320 -0.002 0.000 0.204 79 K C 2.111 178.775 176.600 0.107 0.000 1.050 79 K CA 0.636 56.966 56.287 0.073 0.000 0.942 79 K CB -0.066 32.469 32.500 0.057 0.000 0.724 79 K HN 0.174 nan 8.250 nan 0.000 0.446 80 I N 1.150 121.780 120.570 0.099 0.000 2.252 80 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 80 I C 2.631 178.807 176.117 0.098 0.000 1.102 80 I CA 1.243 62.607 61.300 0.106 0.000 1.385 80 I CB -0.191 37.866 38.000 0.096 0.000 1.064 80 I HN 0.255 nan 8.210 nan 0.000 0.414 81 E N 1.244 121.484 120.200 0.067 0.000 2.077 81 E HA -0.252 4.096 4.350 -0.002 0.000 0.193 81 E C 2.016 178.627 176.600 0.019 0.000 0.989 81 E CA 1.341 57.758 56.400 0.030 0.000 0.800 81 E CB 0.043 29.762 29.700 0.032 0.000 0.746 81 E HN 0.472 nan 8.360 nan 0.000 0.452 82 E N -0.194 120.034 120.200 0.048 0.000 2.058 82 E HA -0.212 4.136 4.350 -0.002 0.000 0.194 82 E C 1.912 178.537 176.600 0.040 0.000 0.997 82 E CA 1.285 57.709 56.400 0.041 0.000 0.801 82 E CB -0.305 29.431 29.700 0.059 0.000 0.746 82 E HN 0.311 nan 8.360 nan 0.000 0.450 83 F N 1.651 121.547 119.950 -0.091 0.000 2.095 83 F HA -0.197 4.330 4.527 -0.001 0.000 0.298 83 F C 1.943 177.614 175.800 -0.215 0.000 1.104 83 F CA 1.371 59.273 58.000 -0.163 0.000 1.232 83 F CB -0.264 38.587 39.000 -0.248 0.000 0.987 83 F HN -0.093 nan 8.300 nan 0.000 0.475 84 L N 0.050 121.094 121.223 -0.300 0.000 2.046 84 L HA -0.211 4.127 4.340 -0.002 0.000 0.208 84 L C 2.473 179.157 176.870 -0.310 0.000 1.077 84 L CA 1.901 56.506 54.840 -0.391 0.000 0.747 84 L CB -0.925 41.013 42.059 -0.202 0.000 0.896 84 L HN 0.194 nan 8.230 nan 0.000 0.432 85 E N 0.557 120.647 120.200 -0.184 0.000 2.110 85 E HA -0.205 4.143 4.350 -0.002 0.000 0.193 85 E C 2.059 178.576 176.600 -0.137 0.000 0.988 85 E CA 1.493 57.817 56.400 -0.126 0.000 0.804 85 E CB -0.021 29.638 29.700 -0.067 0.000 0.745 85 E HN 0.390 nan 8.360 nan 0.000 0.458 86 A N 0.084 122.795 122.820 -0.180 0.000 1.897 86 A HA -0.051 4.267 4.320 -0.002 0.000 0.215 86 A C 2.393 179.851 177.584 -0.210 0.000 1.181 86 A CA 1.733 53.675 52.037 -0.158 0.000 0.620 86 A CB -0.632 18.291 19.000 -0.129 0.000 0.821 86 A HN 0.339 nan 8.150 nan 0.000 0.443 87 V N -2.709 116.964 119.914 -0.401 0.000 2.825 87 V HA 0.268 4.387 4.120 -0.002 0.000 0.246 87 V C 0.987 176.966 176.094 -0.191 0.000 1.068 87 V CA 0.371 62.449 62.300 -0.370 0.000 1.088 87 V CB -0.789 30.604 31.823 -0.717 0.000 0.733 87 V HN 0.288 nan 8.190 nan 0.000 0.468 88 L N 3.560 124.637 121.223 -0.242 0.000 2.387 88 L HA 0.423 4.762 4.340 -0.002 0.000 0.267 88 L C -0.075 176.833 176.870 0.064 0.000 1.197 88 L CA -0.303 54.461 54.840 -0.127 0.000 1.070 88 L CB -0.289 41.493 42.059 -0.461 0.000 1.349 88 L HN 0.601 nan 8.230 nan 0.000 0.422 89 C N 0.594 120.005 119.300 0.184 0.000 2.913 89 C HA 0.818 5.277 4.460 -0.002 0.000 0.322 89 C C -2.524 172.526 174.990 0.100 0.000 1.292 89 C CA -2.536 56.545 59.018 0.105 0.000 1.649 89 C CB 1.788 29.544 27.740 0.028 0.000 2.139 89 C HN 0.311 nan 8.230 nan 0.000 0.475 90 P HA 0.229 nan 4.420 nan 0.000 0.271 90 P C -1.595 175.696 177.300 -0.014 0.000 1.233 90 P CA -0.600 62.507 63.100 0.011 0.000 0.789 90 P CB 0.045 31.752 31.700 0.012 0.000 0.951 91 P HA 0.017 nan 4.420 nan 0.000 0.233 91 P C 1.301 178.533 177.300 -0.112 0.000 1.167 91 P CA 0.672 63.740 63.100 -0.053 0.000 0.770 91 P CB 0.314 31.983 31.700 -0.050 0.000 0.837 92 R N -0.143 120.228 120.500 -0.214 0.000 2.075 92 R HA -0.037 4.302 4.340 -0.002 0.000 0.232 92 R C 0.194 176.169 176.300 -0.542 0.000 1.126 92 R CA 1.301 57.110 56.100 -0.485 0.000 0.963 92 R CB -0.504 29.308 30.300 -0.813 0.000 0.858 92 R HN 0.163 nan 8.270 nan 0.000 0.435 93 Y N -0.403 119.899 120.300 0.005 0.000 2.477 93 Y HA 0.461 5.009 4.550 -0.003 0.000 0.347 93 Y C -2.240 173.661 175.900 0.000 0.000 0.981 93 Y CA -3.719 54.384 58.100 0.006 0.000 1.033 93 Y CB 1.769 40.227 38.460 -0.003 0.000 1.245 93 Y HN -0.004 nan 8.280 nan 0.000 0.455 94 P HA 0.107 nan 4.420 nan 0.000 0.279 94 P C -0.785 176.555 177.300 0.066 0.000 1.239 94 P CA -0.635 62.519 63.100 0.089 0.000 0.789 94 P CB 1.271 33.017 31.700 0.077 0.000 0.933 95 K N 3.032 123.457 120.400 0.041 0.000 2.416 95 K HA 0.111 4.430 4.320 -0.002 0.000 0.283 95 K C 0.557 177.167 176.600 0.016 0.000 1.037 95 K CA -0.036 56.264 56.287 0.021 0.000 0.995 95 K CB -0.098 32.412 32.500 0.016 0.000 0.938 95 K HN 0.457 nan 8.250 nan 0.000 0.475 96 L N 3.445 124.669 121.223 0.003 0.000 2.664 96 L HA 0.227 4.565 4.340 -0.002 0.000 0.233 96 L C 0.660 177.527 176.870 -0.004 0.000 1.113 96 L CA -0.439 54.398 54.840 -0.004 0.000 0.896 96 L CB 0.410 42.459 42.059 -0.017 0.000 1.163 96 L HN 0.668 nan 8.230 nan 0.000 0.497 97 A N 1.133 123.951 122.820 -0.002 0.000 2.498 97 A HA 0.504 4.823 4.320 -0.002 0.000 0.239 97 A C 0.686 178.275 177.584 0.009 0.000 1.068 97 A CA 0.132 52.170 52.037 0.001 0.000 0.766 97 A CB 0.197 19.197 19.000 -0.000 0.000 1.003 97 A HN 0.253 nan 8.150 nan 0.000 0.497 98 A N 1.392 124.218 122.820 0.011 0.000 2.425 98 A HA 0.475 4.794 4.320 -0.002 0.000 0.242 98 A C 0.992 178.590 177.584 0.022 0.000 1.077 98 A CA -0.195 51.855 52.037 0.022 0.000 0.781 98 A CB 0.018 19.034 19.000 0.026 0.000 1.020 98 A HN 0.911 nan 8.150 nan 0.000 0.494 99 L N 0.648 121.888 121.223 0.029 0.000 2.253 99 L HA 0.064 4.402 4.340 -0.002 0.000 0.205 99 L C 0.442 177.330 176.870 0.030 0.000 1.078 99 L CA 0.366 55.220 54.840 0.025 0.000 0.805 99 L CB -0.343 41.729 42.059 0.023 0.000 0.963 99 L HN 0.615 nan 8.230 nan 0.000 0.459 100 N N 1.242 119.970 118.700 0.045 0.000 2.414 100 N HA 0.148 4.887 4.740 -0.002 0.000 0.256 100 N C -1.897 173.645 175.510 0.053 0.000 1.029 100 N CA -1.176 51.910 53.050 0.060 0.000 0.948 100 N CB 1.675 40.222 38.487 0.100 0.000 1.102 100 N HN -0.146 nan 8.380 nan 0.000 0.496 101 P HA -0.146 nan 4.420 nan 0.000 0.216 101 P C 0.719 178.009 177.300 -0.016 0.000 1.150 101 P CA 1.365 64.470 63.100 0.008 0.000 0.843 101 P CB 0.432 32.135 31.700 0.006 0.000 0.787 102 E N -0.710 119.487 120.200 -0.006 0.000 2.209 102 E HA -0.127 4.221 4.350 -0.002 0.000 0.196 102 E C 1.990 178.418 176.600 -0.287 0.000 0.993 102 E CA 1.220 57.558 56.400 -0.104 0.000 0.819 102 E CB -1.103 28.610 29.700 0.020 0.000 0.745 102 E HN 0.217 nan 8.360 nan 0.000 0.477 103 S N 0.764 116.409 115.700 -0.091 0.000 2.419 103 S HA -0.073 4.396 4.470 -0.002 0.000 0.233 103 S C 1.345 175.873 174.600 -0.120 0.000 1.016 103 S CA 0.725 58.878 58.200 -0.079 0.000 0.974 103 S CB -0.151 63.104 63.200 0.091 0.000 0.786 103 S HN 0.305 nan 8.310 nan 0.000 0.492 104 N N 0.952 119.597 118.700 -0.091 0.000 2.467 104 N HA 0.010 4.748 4.740 -0.002 0.000 0.184 104 N C 1.488 176.947 175.510 -0.084 0.000 1.106 104 N CA 1.284 54.295 53.050 -0.065 0.000 0.892 104 N CB 0.066 38.532 38.487 -0.035 0.000 0.969 104 N HN 0.665 nan 8.380 nan 0.000 0.454 105 T N -3.289 111.180 114.554 -0.141 0.000 2.964 105 T HA 0.352 4.701 4.350 -0.002 0.000 0.249 105 T C 0.907 175.499 174.700 -0.181 0.000 1.000 105 T CA -0.169 61.854 62.100 -0.128 0.000 0.992 105 T CB 0.019 68.823 68.868 -0.106 0.000 1.087 105 T HN 0.085 nan 8.240 nan 0.000 0.489 106 A N 1.395 124.013 122.820 -0.336 0.000 2.583 106 A HA 0.444 4.762 4.320 -0.002 0.000 0.249 106 A C 1.829 179.292 177.584 -0.201 0.000 1.035 106 A CA 0.684 52.484 52.037 -0.395 0.000 0.777 106 A CB -1.376 17.120 19.000 -0.840 0.000 0.942 106 A HN 1.692 nan 8.150 nan 0.000 0.516 107 G N 1.369 110.094 108.800 -0.126 0.000 2.205 107 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.261 107 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.261 107 G C 0.837 175.731 174.900 -0.009 0.000 0.980 107 G CA 0.747 45.815 45.100 -0.054 0.000 0.632 107 G HN 1.467 nan 8.290 nan 0.000 0.533 108 L N 2.021 123.232 121.223 -0.019 0.000 2.079 108 L HA 0.030 4.369 4.340 -0.002 0.000 0.210 108 L C 2.534 179.449 176.870 0.074 0.000 1.081 108 L CA 3.073 57.926 54.840 0.022 0.000 0.752 108 L CB -0.388 41.675 42.059 0.007 0.000 0.896 108 L HN 0.498 nan 8.230 nan 0.000 0.433 109 D N -1.138 119.292 120.400 0.049 0.000 2.350 109 D HA -0.208 4.431 4.640 -0.002 0.000 0.216 109 D C 2.085 178.444 176.300 0.098 0.000 0.968 109 D CA 1.026 55.067 54.000 0.069 0.000 0.894 109 D CB -0.591 40.229 40.800 0.033 0.000 0.909 109 D HN 0.499 nan 8.370 nan 0.000 0.520 110 I N -0.471 120.163 120.570 0.106 0.000 2.226 110 I HA -0.220 3.948 4.170 -0.002 0.000 0.245 110 I C 2.169 178.426 176.117 0.233 0.000 1.100 110 I CA 0.850 62.228 61.300 0.130 0.000 1.374 110 I CB -0.341 37.722 38.000 0.105 0.000 1.057 110 I HN -0.107 nan 8.210 nan 0.000 0.413 111 F N 1.675 121.684 119.950 0.097 0.000 2.134 111 F HA -0.212 4.313 4.527 -0.003 0.000 0.299 111 F C 2.473 178.413 175.800 0.234 0.000 1.097 111 F CA 1.294 59.404 58.000 0.184 0.000 1.264 111 F CB -0.464 38.611 39.000 0.125 0.000 1.001 111 F HN 0.005 nan 8.300 nan 0.000 0.479 112 A N -0.124 122.796 122.820 0.167 0.000 1.933 112 A HA -0.193 4.125 4.320 -0.002 0.000 0.218 112 A C 2.267 179.848 177.584 -0.006 0.000 1.175 112 A CA 1.728 53.788 52.037 0.038 0.000 0.628 112 A CB -0.607 18.436 19.000 0.070 0.000 0.814 112 A HN 0.418 nan 8.150 nan 0.000 0.444 113 K N -1.336 119.093 120.400 0.047 0.000 2.057 113 K HA -0.105 4.213 4.320 -0.002 0.000 0.206 113 K C 1.766 178.386 176.600 0.032 0.000 1.050 113 K CA 1.509 57.814 56.287 0.030 0.000 0.935 113 K CB -0.367 32.154 32.500 0.034 0.000 0.715 113 K HN 0.563 nan 8.250 nan 0.000 0.439 114 F N 1.973 121.872 119.950 -0.085 0.000 2.095 114 F HA -0.227 4.298 4.527 -0.003 0.000 0.298 114 F C 2.043 177.802 175.800 -0.069 0.000 1.104 114 F CA 1.588 59.535 58.000 -0.088 0.000 1.232 114 F CB -0.536 38.393 39.000 -0.119 0.000 0.987 114 F HN -0.145 nan 8.300 nan 0.000 0.475 115 S N 0.945 116.272 115.700 -0.622 0.000 2.359 115 S HA -0.189 4.279 4.470 -0.002 0.000 0.224 115 S C 2.376 176.732 174.600 -0.406 0.000 1.035 115 S CA 1.315 59.094 58.200 -0.701 0.000 1.018 115 S CB -1.096 61.843 63.200 -0.435 0.000 0.876 115 S HN 0.611 nan 8.310 nan 0.000 0.448 116 A N 0.667 123.356 122.820 -0.220 0.000 1.908 116 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 116 A C 1.990 179.501 177.584 -0.122 0.000 1.181 116 A CA 1.815 53.772 52.037 -0.134 0.000 0.627 116 A CB -1.039 17.923 19.000 -0.063 0.000 0.818 116 A HN 0.645 nan 8.150 nan 0.000 0.445 117 Y N -0.550 119.609 120.300 -0.234 0.000 2.224 117 Y HA -0.127 4.422 4.550 -0.003 0.000 0.289 117 Y C 1.863 177.622 175.900 -0.235 0.000 1.146 117 Y CA 1.867 59.845 58.100 -0.203 0.000 1.182 117 Y CB -0.172 38.176 38.460 -0.186 0.000 0.983 117 Y HN 0.229 nan 8.280 nan 0.000 0.524 118 I N 0.331 120.628 120.570 -0.456 0.000 2.876 118 I HA -0.069 4.099 4.170 -0.002 0.000 0.264 118 I C 1.810 177.697 176.117 -0.384 0.000 1.204 118 I CA 1.065 62.049 61.300 -0.527 0.000 1.485 118 I CB -0.263 37.387 38.000 -0.583 0.000 1.103 118 I HN 0.090 nan 8.210 nan 0.000 0.446 119 K N -0.005 120.204 120.400 -0.317 0.000 2.305 119 K HA -0.019 4.300 4.320 -0.002 0.000 0.199 119 K C 0.734 177.225 176.600 -0.182 0.000 1.047 119 K CA 0.062 56.217 56.287 -0.220 0.000 0.976 119 K CB -0.205 32.184 32.500 -0.185 0.000 0.765 119 K HN 0.217 nan 8.250 nan 0.000 0.474 120 N N 0.443 119.025 118.700 -0.198 0.000 2.513 120 N HA -0.040 4.698 4.740 -0.002 0.000 0.268 120 N C 0.379 175.797 175.510 -0.154 0.000 1.180 120 N CA 0.033 52.992 53.050 -0.151 0.000 0.948 120 N CB 1.042 39.448 38.487 -0.135 0.000 1.083 120 N HN -0.013 nan 8.380 nan 0.000 0.455 121 S N 1.646 117.284 115.700 -0.104 0.000 2.559 121 S HA 0.097 4.566 4.470 -0.002 0.000 0.226 121 S C 0.287 174.852 174.600 -0.058 0.000 1.000 121 S CA -0.660 57.490 58.200 -0.084 0.000 0.948 121 S CB -0.409 62.755 63.200 -0.061 0.000 0.870 121 S HN 0.683 nan 8.310 nan 0.000 0.497 122 N N 2.691 121.360 118.700 -0.052 0.000 2.422 122 N HA 0.229 4.968 4.740 -0.002 0.000 0.264 122 N C -2.185 173.311 175.510 -0.024 0.000 1.063 122 N CA -1.552 51.479 53.050 -0.031 0.000 0.959 122 N CB 1.652 40.124 38.487 -0.025 0.000 1.087 122 N HN -0.032 nan 8.380 nan 0.000 0.483 123 P HA -0.060 nan 4.420 nan 0.000 0.220 123 P C 0.910 178.216 177.300 0.010 0.000 1.148 123 P CA 0.945 64.045 63.100 0.001 0.000 0.803 123 P CB 0.173 31.877 31.700 0.007 0.000 0.782 124 A N -0.345 122.479 122.820 0.007 0.000 1.902 124 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 124 A C 2.078 179.671 177.584 0.015 0.000 1.181 124 A CA 1.443 53.488 52.037 0.012 0.000 0.623 124 A CB -1.577 17.428 19.000 0.008 0.000 0.818 124 A HN 0.188 nan 8.150 nan 0.000 0.443 125 L N 0.697 121.924 121.223 0.007 0.000 2.240 125 L HA -0.045 4.293 4.340 -0.002 0.000 0.211 125 L C 1.915 178.800 176.870 0.025 0.000 1.106 125 L CA 1.870 56.716 54.840 0.010 0.000 0.793 125 L CB -0.863 41.192 42.059 -0.005 0.000 0.927 125 L HN 0.567 nan 8.230 nan 0.000 0.446 126 N N -0.352 118.362 118.700 0.022 0.000 2.166 126 N HA -0.230 4.509 4.740 -0.002 0.000 0.186 126 N C 1.144 176.718 175.510 0.106 0.000 1.019 126 N CA 1.548 54.631 53.050 0.055 0.000 0.856 126 N CB 0.002 38.504 38.487 0.025 0.000 0.993 126 N HN 0.389 nan 8.380 nan 0.000 0.426 127 D N 0.726 121.172 120.400 0.077 0.000 2.116 127 D HA -0.186 4.453 4.640 -0.002 0.000 0.193 127 D C 1.672 178.020 176.300 0.080 0.000 0.998 127 D CA 0.851 54.900 54.000 0.081 0.000 0.836 127 D CB -0.688 40.146 40.800 0.058 0.000 0.951 127 D HN 0.436 nan 8.370 nan 0.000 0.449 128 N N 0.490 119.229 118.700 0.064 0.000 2.171 128 N HA -0.075 4.664 4.740 -0.002 0.000 0.184 128 N C 2.012 177.560 175.510 0.063 0.000 1.021 128 N CA 0.451 53.533 53.050 0.055 0.000 0.854 128 N CB 0.045 38.555 38.487 0.038 0.000 0.994 128 N HN 0.180 nan 8.380 nan 0.000 0.426 129 L N 0.770 122.045 121.223 0.087 0.000 2.156 129 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 129 L C 2.517 179.442 176.870 0.091 0.000 1.095 129 L CA 0.843 55.746 54.840 0.106 0.000 0.770 129 L CB -0.423 41.722 42.059 0.144 0.000 0.914 129 L HN 0.253 nan 8.230 nan 0.000 0.439 130 E N 0.412 120.693 120.200 0.135 0.000 2.072 130 E HA -0.200 4.148 4.350 -0.002 0.000 0.191 130 E C 2.047 178.646 176.600 -0.003 0.000 0.985 130 E CA 0.862 57.247 56.400 -0.025 0.000 0.801 130 E CB 0.295 30.086 29.700 0.153 0.000 0.750 130 E HN 0.219 nan 8.360 nan 0.000 0.452 131 K N -0.074 120.361 120.400 0.058 0.000 2.097 131 K HA -0.070 4.249 4.320 -0.002 0.000 0.206 131 K C 2.077 178.706 176.600 0.048 0.000 1.049 131 K CA 1.141 57.469 56.287 0.067 0.000 0.933 131 K CB -0.815 31.725 32.500 0.067 0.000 0.717 131 K HN 0.256 nan 8.250 nan 0.000 0.442 132 G N 1.542 110.359 108.800 0.028 0.000 2.418 132 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.217 132 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.217 132 G C 1.567 176.469 174.900 0.003 0.000 1.158 132 G CA 0.533 45.644 45.100 0.018 0.000 0.771 132 G HN 0.227 nan 8.290 nan 0.000 0.545 133 L N 0.524 121.719 121.223 -0.046 0.000 2.017 133 L HA 0.083 4.422 4.340 -0.002 0.000 0.208 133 L C 2.703 179.588 176.870 0.026 0.000 1.073 133 L CA 1.420 56.212 54.840 -0.080 0.000 0.745 133 L CB -0.561 41.300 42.059 -0.329 0.000 0.894 133 L HN 0.209 nan 8.230 nan 0.000 0.432 134 L N -0.518 120.760 121.223 0.093 0.000 2.083 134 L HA -0.252 4.087 4.340 -0.002 0.000 0.209 134 L C 2.657 179.621 176.870 0.156 0.000 1.083 134 L CA 1.685 56.669 54.840 0.241 0.000 0.752 134 L CB -0.612 41.610 42.059 0.272 0.000 0.899 134 L HN 0.323 nan 8.230 nan 0.000 0.433 135 K N 0.166 120.616 120.400 0.082 0.000 2.026 135 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 135 K C 2.156 178.741 176.600 -0.024 0.000 1.048 135 K CA 1.380 57.686 56.287 0.031 0.000 0.929 135 K CB -0.106 32.411 32.500 0.029 0.000 0.713 135 K HN 0.280 nan 8.250 nan 0.000 0.439 136 A N 1.067 123.880 122.820 -0.012 0.000 1.930 136 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 136 A C 2.081 179.626 177.584 -0.066 0.000 1.175 136 A CA 1.141 53.162 52.037 -0.027 0.000 0.627 136 A CB -0.547 18.454 19.000 0.002 0.000 0.815 136 A HN 0.306 nan 8.150 nan 0.000 0.443 137 L N -0.864 120.322 121.223 -0.062 0.000 2.083 137 L HA -0.200 4.138 4.340 -0.002 0.000 0.209 137 L C 2.597 179.178 176.870 -0.482 0.000 1.083 137 L CA 1.804 56.554 54.840 -0.150 0.000 0.752 137 L CB -0.302 41.778 42.059 0.035 0.000 0.899 137 L HN 0.327 nan 8.230 nan 0.000 0.433 138 K N -0.018 120.030 120.400 -0.586 0.000 2.097 138 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 138 K C 1.817 178.225 176.600 -0.320 0.000 1.050 138 K CA 1.270 57.141 56.287 -0.694 0.000 0.938 138 K CB -0.363 31.922 32.500 -0.359 0.000 0.718 138 K HN 0.036 nan 8.250 nan 0.000 0.442 139 V N 1.050 120.853 119.914 -0.185 0.000 2.343 139 V HA -0.209 3.910 4.120 -0.002 0.000 0.247 139 V C 2.229 178.278 176.094 -0.076 0.000 1.051 139 V CA 1.683 63.926 62.300 -0.096 0.000 1.036 139 V CB -0.527 31.258 31.823 -0.063 0.000 0.654 139 V HN 0.361 nan 8.190 nan 0.000 0.451 140 L N 0.733 121.894 121.223 -0.104 0.000 2.046 140 L HA -0.187 4.151 4.340 -0.002 0.000 0.208 140 L C 2.051 178.886 176.870 -0.058 0.000 1.077 140 L CA 2.546 57.347 54.840 -0.065 0.000 0.747 140 L CB -0.895 41.123 42.059 -0.069 0.000 0.896 140 L HN 0.421 nan 8.230 nan 0.000 0.432 141 D N -0.823 119.486 120.400 -0.152 0.000 2.123 141 D HA -0.223 4.415 4.640 -0.002 0.000 0.196 141 D C 1.837 178.095 176.300 -0.069 0.000 0.992 141 D CA 1.398 55.322 54.000 -0.128 0.000 0.833 141 D CB -0.023 40.614 40.800 -0.272 0.000 0.954 141 D HN 0.381 nan 8.370 nan 0.000 0.455 142 N N -0.771 117.888 118.700 -0.068 0.000 2.166 142 N HA -0.196 4.542 4.740 -0.002 0.000 0.186 142 N C 1.557 177.061 175.510 -0.010 0.000 1.019 142 N CA 0.721 53.753 53.050 -0.030 0.000 0.856 142 N CB -0.613 37.862 38.487 -0.021 0.000 0.993 142 N HN 0.364 nan 8.380 nan 0.000 0.426 143 Y N 1.442 121.683 120.300 -0.097 0.000 2.181 143 Y HA -0.037 4.511 4.550 -0.002 0.000 0.288 143 Y C 2.067 177.902 175.900 -0.108 0.000 1.146 143 Y CA 1.266 59.309 58.100 -0.096 0.000 1.164 143 Y CB -0.327 38.068 38.460 -0.108 0.000 0.982 143 Y HN -0.018 nan 8.280 nan 0.000 0.515 144 L N -0.696 120.456 121.223 -0.118 0.000 2.291 144 L HA -0.116 4.222 4.340 -0.002 0.000 0.214 144 L C 2.257 179.028 176.870 -0.165 0.000 1.120 144 L CA 1.591 56.320 54.840 -0.185 0.000 0.799 144 L CB -0.577 41.404 42.059 -0.130 0.000 0.925 144 L HN 0.347 nan 8.230 nan 0.000 0.446 145 T N -5.571 108.910 114.554 -0.122 0.000 3.037 145 T HA 0.115 4.464 4.350 -0.002 0.000 0.251 145 T C 0.932 175.565 174.700 -0.111 0.000 1.079 145 T CA -0.159 61.888 62.100 -0.089 0.000 1.067 145 T CB 0.113 68.957 68.868 -0.040 0.000 0.948 145 T HN 0.014 nan 8.240 nan 0.000 0.496 146 S N 3.598 119.205 115.700 -0.155 0.000 2.562 146 S HA 0.505 4.974 4.470 -0.002 0.000 0.275 146 S C -2.458 172.024 174.600 -0.196 0.000 1.281 146 S CA -1.128 56.983 58.200 -0.148 0.000 1.045 146 S CB 1.030 64.151 63.200 -0.132 0.000 0.962 146 S HN 0.308 nan 8.310 nan 0.000 0.503 147 P HA 0.178 nan 4.420 nan 0.000 0.269 147 P C -0.845 176.359 177.300 -0.161 0.000 1.215 147 P CA -0.260 62.760 63.100 -0.134 0.000 0.780 147 P CB 0.361 32.009 31.700 -0.085 0.000 0.898 148 L N 3.752 124.885 121.223 -0.150 0.000 2.357 148 L HA 0.267 4.606 4.340 -0.002 0.000 0.273 148 L C -0.915 175.916 176.870 -0.064 0.000 1.080 148 L CA -1.671 53.090 54.840 -0.132 0.000 0.803 148 L CB 0.496 42.485 42.059 -0.116 0.000 1.174 148 L HN 0.299 nan 8.230 nan 0.000 0.443 149 P HA -0.104 nan 4.420 nan 0.000 0.215 149 P C -0.370 176.922 177.300 -0.013 0.000 1.157 149 P CA 1.270 64.360 63.100 -0.016 0.000 0.874 149 P CB 0.282 31.983 31.700 0.002 0.000 0.790 150 E N -0.753 119.443 120.200 -0.007 0.000 2.207 150 E HA 0.549 4.898 4.350 -0.002 0.000 0.270 150 E C 0.030 176.627 176.600 -0.006 0.000 0.927 150 E CA -0.581 55.818 56.400 -0.003 0.000 0.799 150 E CB 1.877 31.581 29.700 0.008 0.000 1.172 150 E HN 0.107 nan 8.360 nan 0.000 0.404 164 Q N 0.937 120.692 119.800 -0.075 0.000 2.189 164 Q HA 0.189 4.527 4.340 -0.002 0.000 0.223 164 Q C 0.545 176.489 176.000 -0.093 0.000 0.828 164 Q CA -0.439 55.322 55.803 -0.070 0.000 0.967 164 Q CB 0.693 29.397 28.738 -0.057 0.000 1.139 164 Q HN 0.731 nan 8.270 nan 0.000 0.497 165 R N 0.562 120.997 120.500 -0.108 0.000 2.811 165 R HA 0.041 4.380 4.340 -0.002 0.000 0.265 165 R C 0.336 176.520 176.300 -0.193 0.000 1.026 165 R CA 0.248 56.269 56.100 -0.132 0.000 1.142 165 R CB 0.579 30.810 30.300 -0.114 0.000 1.027 165 R HN -0.111 nan 8.270 nan 0.000 0.465 166 K N 0.420 120.627 120.400 -0.322 0.000 2.076 166 K HA 0.040 4.358 4.320 -0.002 0.000 0.204 166 K C 0.045 176.293 176.600 -0.587 0.000 1.051 166 K CA 1.071 56.981 56.287 -0.629 0.000 0.949 166 K CB -0.031 31.759 32.500 -1.183 0.000 0.726 166 K HN 0.338 nan 8.250 nan 0.000 0.443 167 F N -0.624 119.364 119.950 0.063 0.000 2.746 167 F HA 0.245 4.771 4.527 -0.002 0.000 0.378 167 F C 1.454 177.206 175.800 -0.080 0.000 1.165 167 F CA -1.075 56.993 58.000 0.114 0.000 1.089 167 F CB -0.015 39.065 39.000 0.133 0.000 1.439 167 F HN -0.324 nan 8.300 nan 0.000 0.516 168 L N -0.008 121.270 121.223 0.091 0.000 2.042 168 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 168 L C 1.105 178.032 176.870 0.095 0.000 1.076 168 L CA 1.990 56.825 54.840 -0.008 0.000 0.749 168 L CB -0.225 41.846 42.059 0.021 0.000 0.893 168 L HN 0.634 nan 8.230 nan 0.000 0.432 169 D N -1.565 118.899 120.400 0.107 0.000 2.431 169 D HA 0.289 4.928 4.640 -0.002 0.000 0.213 169 D C 0.394 176.725 176.300 0.052 0.000 1.130 169 D CA 0.648 54.699 54.000 0.084 0.000 0.834 169 D CB 0.726 41.576 40.800 0.083 0.000 0.985 169 D HN 0.311 nan 8.370 nan 0.000 0.504 170 G N -0.234 108.598 108.800 0.053 0.000 2.334 170 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.249 170 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.249 170 G C -0.295 174.644 174.900 0.064 0.000 1.327 170 G CA -0.568 44.552 45.100 0.034 0.000 0.979 170 G HN -0.010 nan 8.290 nan 0.000 0.471 171 N N 1.131 119.866 118.700 0.058 0.000 2.336 171 N HA 0.165 4.903 4.740 -0.002 0.000 0.189 171 N C -0.187 175.477 175.510 0.257 0.000 1.113 171 N CA 0.578 53.658 53.050 0.051 0.000 0.858 171 N CB 0.556 39.039 38.487 -0.006 0.000 0.970 171 N HN 0.456 nan 8.380 nan 0.000 0.471 172 E N 0.486 120.860 120.200 0.290 0.000 2.207 172 E HA 0.314 4.663 4.350 -0.002 0.000 0.270 172 E C 0.049 176.765 176.600 0.193 0.000 0.927 172 E CA -0.705 55.850 56.400 0.258 0.000 0.799 172 E CB 2.186 31.955 29.700 0.116 0.000 1.172 172 E HN 0.032 nan 8.360 nan 0.000 0.404 173 L N 1.948 123.105 121.223 -0.110 0.000 2.455 173 L HA 0.112 4.450 4.340 -0.002 0.000 0.272 173 L C 1.052 177.850 176.870 -0.119 0.000 1.174 173 L CA 0.290 54.928 54.840 -0.335 0.000 0.869 173 L CB 0.120 41.877 42.059 -0.503 0.000 1.130 173 L HN 0.615 nan 8.230 nan 0.000 0.474 174 T N -0.797 113.708 114.554 -0.082 0.000 2.905 174 T HA 0.444 4.792 4.350 -0.002 0.000 0.283 174 T C 1.199 175.869 174.700 -0.050 0.000 1.031 174 T CA -0.966 61.111 62.100 -0.039 0.000 1.002 174 T CB 0.911 69.780 68.868 0.002 0.000 1.200 174 T HN 0.408 nan 8.240 nan 0.000 0.560 175 L N 0.450 121.655 121.223 -0.030 0.000 2.129 175 L HA -0.074 4.265 4.340 -0.002 0.000 0.212 175 L C 3.214 180.069 176.870 -0.025 0.000 1.087 175 L CA 1.673 56.496 54.840 -0.028 0.000 0.757 175 L CB -1.110 40.939 42.059 -0.016 0.000 0.896 175 L HN 0.925 nan 8.230 nan 0.000 0.434 176 A N 0.121 122.931 122.820 -0.016 0.000 1.908 176 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 176 A C 1.985 179.561 177.584 -0.013 0.000 1.181 176 A CA 2.076 54.105 52.037 -0.014 0.000 0.627 176 A CB -0.526 18.471 19.000 -0.005 0.000 0.818 176 A HN 0.423 nan 8.150 nan 0.000 0.445 177 D N -0.446 119.945 120.400 -0.015 0.000 2.178 177 D HA -0.115 4.523 4.640 -0.002 0.000 0.202 177 D C 2.000 178.241 176.300 -0.098 0.000 0.974 177 D CA 1.427 55.411 54.000 -0.026 0.000 0.841 177 D CB -0.438 40.299 40.800 -0.105 0.000 0.953 177 D HN 0.476 nan 8.370 nan 0.000 0.478 178 C N 1.129 120.376 119.300 -0.088 0.000 2.435 178 C HA -0.071 4.388 4.460 -0.002 0.000 0.279 178 C C 2.462 177.416 174.990 -0.060 0.000 1.321 178 C CA 0.191 59.165 59.018 -0.073 0.000 1.752 178 C CB -1.035 26.677 27.740 -0.047 0.000 1.959 178 C HN 0.373 nan 8.230 nan 0.000 0.500 179 N N 0.927 119.595 118.700 -0.054 0.000 2.173 179 N HA -0.064 4.675 4.740 -0.002 0.000 0.184 179 N C 1.588 177.032 175.510 -0.111 0.000 1.025 179 N CA 1.205 54.214 53.050 -0.068 0.000 0.852 179 N CB -0.424 38.043 38.487 -0.034 0.000 0.998 179 N HN 0.374 nan 8.380 nan 0.000 0.427 180 L N 0.934 122.111 121.223 -0.076 0.000 2.072 180 L HA 0.144 4.482 4.340 -0.002 0.000 0.205 180 L C 2.236 179.045 176.870 -0.101 0.000 1.079 180 L CA 1.099 55.899 54.840 -0.067 0.000 0.752 180 L CB -0.704 41.364 42.059 0.016 0.000 0.906 180 L HN 0.156 nan 8.230 nan 0.000 0.436 181 L N -0.268 120.863 121.223 -0.152 0.000 2.017 181 L HA -0.155 4.183 4.340 -0.002 0.000 0.208 181 L C -0.165 176.662 176.870 -0.072 0.000 1.073 181 L CA 1.379 56.035 54.840 -0.307 0.000 0.745 181 L CB -1.801 39.849 42.059 -0.682 0.000 0.894 181 L HN 0.238 nan 8.230 nan 0.000 0.432 182 P HA -0.187 nan 4.420 nan 0.000 0.215 182 P C 1.312 178.567 177.300 -0.074 0.000 1.153 182 P CA 1.435 64.552 63.100 0.028 0.000 0.853 182 P CB 0.054 31.710 31.700 -0.073 0.000 0.788 183 K N -0.597 119.644 120.400 -0.266 0.000 2.001 183 K HA -0.067 4.252 4.320 -0.002 0.000 0.208 183 K C 2.098 178.611 176.600 -0.146 0.000 1.048 183 K CA 1.167 57.163 56.287 -0.485 0.000 0.932 183 K CB -0.812 31.261 32.500 -0.710 0.000 0.715 183 K HN 0.117 nan 8.250 nan 0.000 0.437 184 L N 0.426 121.613 121.223 -0.059 0.000 2.079 184 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 184 L C 2.720 179.619 176.870 0.050 0.000 1.081 184 L CA 1.280 56.122 54.840 0.003 0.000 0.752 184 L CB -0.644 41.422 42.059 0.011 0.000 0.896 184 L HN 0.437 nan 8.230 nan 0.000 0.433 185 H N 0.553 119.650 119.070 0.046 0.000 2.357 185 H HA -0.146 4.409 4.556 -0.003 0.000 0.301 185 H C 2.378 177.734 175.328 0.047 0.000 1.082 185 H CA 1.790 57.938 56.048 0.167 0.000 1.342 185 H CB 0.200 30.135 29.762 0.288 0.000 1.389 185 H HN 0.277 nan 8.280 nan 0.000 0.511 186 I N 0.336 120.870 120.570 -0.060 0.000 2.226 186 I HA -0.264 3.904 4.170 -0.002 0.000 0.245 186 I C 2.695 178.554 176.117 -0.430 0.000 1.100 186 I CA 0.837 62.041 61.300 -0.161 0.000 1.374 186 I CB -0.212 37.828 38.000 0.067 0.000 1.057 186 I HN 0.090 nan 8.210 nan 0.000 0.413 187 V N 0.501 120.099 119.914 -0.526 0.000 2.255 187 V HA -0.372 3.746 4.120 -0.002 0.000 0.247 187 V C 2.505 178.394 176.094 -0.343 0.000 1.051 187 V CA 2.311 64.114 62.300 -0.829 0.000 1.018 187 V CB -0.789 30.759 31.823 -0.458 0.000 0.641 187 V HN 0.532 nan 8.190 nan 0.000 0.445 188 Q N -0.342 119.365 119.800 -0.155 0.000 2.030 188 Q HA -0.212 4.127 4.340 -0.002 0.000 0.204 188 Q C 2.254 178.219 176.000 -0.058 0.000 0.986 188 Q CA 2.651 58.431 55.803 -0.038 0.000 0.843 188 Q CB -0.167 28.566 28.738 -0.008 0.000 0.904 188 Q HN 0.506 nan 8.270 nan 0.000 0.420 189 V N 0.015 119.823 119.914 -0.176 0.000 2.295 189 V HA -0.236 3.882 4.120 -0.002 0.000 0.246 189 V C 2.324 178.412 176.094 -0.009 0.000 1.049 189 V CA 1.592 63.813 62.300 -0.131 0.000 1.024 189 V CB -0.382 31.308 31.823 -0.222 0.000 0.648 189 V HN 0.279 nan 8.190 nan 0.000 0.447 190 V N -1.350 118.547 119.914 -0.028 0.000 2.379 190 V HA -0.234 3.884 4.120 -0.002 0.000 0.245 190 V C 2.508 178.774 176.094 0.287 0.000 1.044 190 V CA 1.986 64.371 62.300 0.141 0.000 1.036 190 V CB -0.648 31.143 31.823 -0.053 0.000 0.664 190 V HN 0.620 nan 8.190 nan 0.000 0.453 191 C N -0.097 119.352 119.300 0.247 0.000 2.425 191 C HA -0.160 4.299 4.460 -0.002 0.000 0.277 191 C C 2.810 178.003 174.990 0.339 0.000 1.280 191 C CA 1.531 60.769 59.018 0.366 0.000 1.744 191 C CB -0.847 27.125 27.740 0.387 0.000 1.989 191 C HN 0.619 nan 8.230 nan 0.000 0.491 192 K N 1.232 121.771 120.400 0.231 0.000 2.025 192 K HA -0.209 4.110 4.320 -0.002 0.000 0.207 192 K C 2.125 178.788 176.600 0.105 0.000 1.049 192 K CA 1.750 58.129 56.287 0.154 0.000 0.933 192 K CB -0.187 32.359 32.500 0.076 0.000 0.714 192 K HN 0.234 nan 8.250 nan 0.000 0.438 193 K N 0.202 120.643 120.400 0.069 0.000 2.002 193 K HA -0.159 4.160 4.320 -0.002 0.000 0.209 193 K C 1.733 178.268 176.600 -0.108 0.000 1.048 193 K CA 1.863 58.107 56.287 -0.071 0.000 0.930 193 K CB -0.448 31.936 32.500 -0.193 0.000 0.714 193 K HN 0.305 nan 8.250 nan 0.000 0.438 194 Y N -0.512 119.832 120.300 0.074 0.000 2.523 194 Y HA 0.175 4.723 4.550 -0.003 0.000 0.279 194 Y C 1.323 177.257 175.900 0.057 0.000 1.139 194 Y CA 0.238 58.372 58.100 0.056 0.000 1.296 194 Y CB 0.607 39.093 38.460 0.044 0.000 1.045 194 Y HN -0.036 nan 8.280 nan 0.000 0.538 195 R N -1.242 119.397 120.500 0.231 0.000 2.539 195 R HA 0.257 4.595 4.340 -0.002 0.000 0.342 195 R C 1.177 177.609 176.300 0.220 0.000 0.941 195 R CA 0.541 56.768 56.100 0.213 0.000 1.146 195 R CB 0.408 30.869 30.300 0.269 0.000 1.541 195 R HN 0.231 nan 8.270 nan 0.000 0.525 196 G N 2.268 111.179 108.800 0.186 0.000 2.203 196 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.263 196 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.263 196 G C -0.116 174.894 174.900 0.185 0.000 1.012 196 G CA 0.676 45.860 45.100 0.141 0.000 0.749 196 G HN 0.378 nan 8.290 nan 0.000 0.512 197 F N 2.551 122.571 119.950 0.117 0.000 2.404 197 F HA 0.642 5.168 4.527 -0.002 0.000 0.345 197 F C 0.708 176.555 175.800 0.078 0.000 1.110 197 F CA 0.076 58.145 58.000 0.115 0.000 1.130 197 F CB 1.355 40.468 39.000 0.188 0.000 1.129 197 F HN 0.240 nan 8.300 nan 0.000 0.500 198 T N 4.548 118.761 114.554 -0.568 0.000 2.887 198 T HA 0.524 4.872 4.350 -0.002 0.000 0.288 198 T C -0.161 174.131 174.700 -0.680 0.000 1.021 198 T CA -0.885 60.981 62.100 -0.390 0.000 1.000 198 T CB 1.479 70.249 68.868 -0.163 0.000 1.034 198 T HN 0.576 nan 8.240 nan 0.000 0.467 199 I N 3.229 123.673 120.570 -0.210 0.000 2.662 199 I HA 0.134 4.303 4.170 -0.002 0.000 0.285 199 I C -1.990 174.124 176.117 -0.004 0.000 1.161 199 I CA -1.638 59.631 61.300 -0.053 0.000 1.415 199 I CB 0.172 38.183 38.000 0.018 0.000 1.385 199 I HN 0.407 nan 8.210 nan 0.000 0.552 200 P HA -0.095 nan 4.420 nan 0.000 0.261 200 P C 0.489 177.681 177.300 -0.180 0.000 1.173 200 P CA 0.216 63.087 63.100 -0.382 0.000 0.760 200 P CB 0.423 31.589 31.700 -0.891 0.000 0.783 201 E N 2.848 122.916 120.200 -0.220 0.000 2.265 201 E HA -0.163 4.186 4.350 -0.002 0.000 0.196 201 E C 1.931 178.426 176.600 -0.175 0.000 0.996 201 E CA 1.219 57.439 56.400 -0.300 0.000 0.832 201 E CB -0.435 29.087 29.700 -0.298 0.000 0.756 201 E HN 0.500 nan 8.360 nan 0.000 0.491 202 A N 0.897 123.575 122.820 -0.237 0.000 2.024 202 A HA -0.153 4.166 4.320 -0.002 0.000 0.220 202 A C 0.764 178.386 177.584 0.063 0.000 1.164 202 A CA 0.718 52.659 52.037 -0.160 0.000 0.643 202 A CB -0.490 18.346 19.000 -0.274 0.000 0.806 202 A HN 0.054 nan 8.150 nan 0.000 0.451 203 F N 0.796 120.816 119.950 0.116 0.000 2.567 203 F HA 0.298 4.823 4.527 -0.003 0.000 0.352 203 F C 1.220 177.131 175.800 0.185 0.000 1.229 203 F CA -1.097 56.982 58.000 0.132 0.000 1.228 203 F CB 0.005 39.078 39.000 0.121 0.000 1.568 203 F HN 0.089 nan 8.300 nan 0.000 0.634 204 R N 0.990 121.662 120.500 0.286 0.000 2.115 204 R HA -0.054 4.284 4.340 -0.002 0.000 0.230 204 R C 2.323 178.729 176.300 0.178 0.000 1.111 204 R CA 0.905 57.125 56.100 0.200 0.000 0.976 204 R CB -1.097 29.267 30.300 0.108 0.000 0.870 204 R HN 0.641 nan 8.270 nan 0.000 0.445 205 G N 0.677 109.559 108.800 0.138 0.000 2.446 205 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 205 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 205 G C 1.559 176.531 174.900 0.120 0.000 1.168 205 G CA 0.976 46.124 45.100 0.081 0.000 0.771 205 G HN 0.178 nan 8.290 nan 0.000 0.551 206 V N 0.370 120.368 119.914 0.140 0.000 2.307 206 V HA -0.174 3.945 4.120 -0.002 0.000 0.245 206 V C 2.539 178.706 176.094 0.120 0.000 1.045 206 V CA 1.825 64.204 62.300 0.131 0.000 1.024 206 V CB -0.701 31.172 31.823 0.084 0.000 0.651 206 V HN 0.426 nan 8.190 nan 0.000 0.449 207 H N 0.420 119.596 119.070 0.176 0.000 2.353 207 H HA -0.095 4.460 4.556 -0.002 0.000 0.300 207 H C 2.619 178.023 175.328 0.127 0.000 1.090 207 H CA 1.878 58.009 56.048 0.138 0.000 1.327 207 H CB -0.015 29.804 29.762 0.095 0.000 1.383 207 H HN 0.380 nan 8.280 nan 0.000 0.508 208 R N -0.304 120.328 120.500 0.221 0.000 2.081 208 R HA -0.180 4.159 4.340 -0.002 0.000 0.235 208 R C 2.307 178.699 176.300 0.154 0.000 1.131 208 R CA 1.441 57.627 56.100 0.143 0.000 0.960 208 R CB -0.474 29.879 30.300 0.087 0.000 0.856 208 R HN 0.277 nan 8.270 nan 0.000 0.436 209 Y N 1.718 122.032 120.300 0.023 0.000 2.097 209 Y HA -0.211 4.338 4.550 -0.003 0.000 0.282 209 Y C 1.896 177.808 175.900 0.019 0.000 1.152 209 Y CA 1.466 59.571 58.100 0.008 0.000 1.136 209 Y CB -0.525 37.938 38.460 0.006 0.000 0.975 209 Y HN -0.045 nan 8.280 nan 0.000 0.498 210 L N -0.983 120.239 121.223 -0.001 0.000 2.083 210 L HA -0.242 4.096 4.340 -0.002 0.000 0.209 210 L C 2.495 179.519 176.870 0.257 0.000 1.083 210 L CA 1.559 56.389 54.840 -0.016 0.000 0.752 210 L CB -0.728 41.455 42.059 0.206 0.000 0.899 210 L HN 0.137 nan 8.230 nan 0.000 0.433 211 S N -0.164 115.675 115.700 0.231 0.000 2.368 211 S HA -0.118 4.351 4.470 -0.002 0.000 0.224 211 S C 1.729 176.429 174.600 0.166 0.000 1.029 211 S CA 1.085 59.424 58.200 0.231 0.000 0.988 211 S CB -0.282 63.010 63.200 0.153 0.000 0.838 211 S HN 0.445 nan 8.310 nan 0.000 0.462 212 N N 1.971 120.726 118.700 0.092 0.000 2.166 212 N HA 0.011 4.749 4.740 -0.002 0.000 0.186 212 N C 1.779 177.396 175.510 0.179 0.000 1.019 212 N CA 1.247 54.341 53.050 0.073 0.000 0.856 212 N CB -0.564 37.870 38.487 -0.087 0.000 0.993 212 N HN 0.421 nan 8.380 nan 0.000 0.426 213 A N 0.191 123.017 122.820 0.009 0.000 1.898 213 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 213 A C 1.772 179.287 177.584 -0.115 0.000 1.181 213 A CA 0.928 52.784 52.037 -0.301 0.000 0.620 213 A CB -0.897 17.433 19.000 -1.117 0.000 0.819 213 A HN 0.278 nan 8.150 nan 0.000 0.442 214 Y N -0.118 120.263 120.300 0.135 0.000 2.403 214 Y HA -0.001 4.547 4.550 -0.002 0.000 0.291 214 Y C 2.602 178.567 175.900 0.109 0.000 1.143 214 Y CA 0.673 58.911 58.100 0.230 0.000 1.257 214 Y CB -0.301 38.262 38.460 0.171 0.000 0.984 214 Y HN 0.329 nan 8.280 nan 0.000 0.550 215 A N -0.600 122.334 122.820 0.190 0.000 2.208 215 A HA 0.063 4.381 4.320 -0.002 0.000 0.209 215 A C 1.005 178.634 177.584 0.075 0.000 1.161 215 A CA 0.156 52.265 52.037 0.120 0.000 0.782 215 A CB -0.065 18.997 19.000 0.104 0.000 0.816 215 A HN -0.046 nan 8.150 nan 0.000 0.477 216 R N 0.460 120.991 120.500 0.052 0.000 2.255 216 R HA 0.291 4.630 4.340 -0.002 0.000 0.326 216 R C 0.169 176.388 176.300 -0.135 0.000 0.986 216 R CA -0.169 55.908 56.100 -0.038 0.000 0.847 216 R CB 0.890 31.142 30.300 -0.081 0.000 1.111 216 R HN 0.562 nan 8.270 nan 0.000 0.452 217 E N 1.531 121.620 120.200 -0.185 0.000 2.204 217 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 217 E C 0.695 176.873 176.600 -0.704 0.000 0.990 217 E CA 1.286 57.523 56.400 -0.272 0.000 0.821 217 E CB 0.184 29.846 29.700 -0.065 0.000 0.750 217 E HN 0.526 nan 8.360 nan 0.000 0.477 218 E N 0.244 119.859 120.200 -0.976 0.000 2.153 218 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 218 E C 1.468 177.695 176.600 -0.622 0.000 0.988 218 E CA 1.001 56.601 56.400 -1.333 0.000 0.811 218 E CB -0.163 28.942 29.700 -0.993 0.000 0.746 218 E HN 0.322 nan 8.360 nan 0.000 0.466 219 F N 0.485 120.104 119.950 -0.552 0.000 2.188 219 F HA 0.221 4.746 4.527 -0.003 0.000 0.289 219 F C 2.111 177.672 175.800 -0.397 0.000 1.082 219 F CA 1.040 58.766 58.000 -0.456 0.000 1.282 219 F CB -0.679 38.018 39.000 -0.505 0.000 1.060 219 F HN -0.015 nan 8.300 nan 0.000 0.493 220 A N -0.285 122.202 122.820 -0.555 0.000 1.908 220 A HA -0.172 4.146 4.320 -0.002 0.000 0.218 220 A C 2.328 179.662 177.584 -0.416 0.000 1.181 220 A CA 2.194 53.924 52.037 -0.512 0.000 0.627 220 A CB -1.348 17.555 19.000 -0.162 0.000 0.818 220 A HN 0.442 nan 8.150 nan 0.000 0.445 221 S N -0.766 114.754 115.700 -0.301 0.000 2.453 221 S HA -0.062 4.407 4.470 -0.002 0.000 0.231 221 S C 1.827 176.295 174.600 -0.221 0.000 1.005 221 S CA 1.478 59.587 58.200 -0.150 0.000 0.949 221 S CB -0.301 62.956 63.200 0.095 0.000 0.774 221 S HN 0.882 nan 8.310 nan 0.000 0.510 222 T N -1.850 112.491 114.554 -0.355 0.000 3.086 222 T HA 0.216 4.564 4.350 -0.002 0.000 0.250 222 T C 0.518 174.987 174.700 -0.385 0.000 1.074 222 T CA -0.258 61.581 62.100 -0.433 0.000 0.988 222 T CB -0.676 67.964 68.868 -0.381 0.000 0.988 222 T HN 0.161 nan 8.240 nan 0.000 0.530 223 C N 3.997 123.024 119.300 -0.455 0.000 2.576 223 C HA 0.454 4.913 4.460 -0.002 0.000 0.401 223 C C -1.791 173.097 174.990 -0.170 0.000 1.314 223 C CA -1.480 57.304 59.018 -0.390 0.000 1.855 223 C CB 0.128 27.466 27.740 -0.670 0.000 2.537 223 C HN 0.426 nan 8.230 nan 0.000 0.578 224 P HA 0.162 nan 4.420 nan 0.000 0.270 224 P C -0.446 176.880 177.300 0.043 0.000 1.223 224 P CA -0.041 63.063 63.100 0.006 0.000 0.785 224 P CB 0.381 32.117 31.700 0.060 0.000 0.923 225 D N -0.091 120.331 120.400 0.037 0.000 2.378 225 D HA -0.046 4.592 4.640 -0.002 0.000 0.238 225 D C 0.368 176.715 176.300 0.079 0.000 1.180 225 D CA 0.006 54.035 54.000 0.049 0.000 0.895 225 D CB 0.057 40.875 40.800 0.030 0.000 1.192 225 D HN 0.190 nan 8.370 nan 0.000 0.438 226 D N -0.209 120.234 120.400 0.073 0.000 2.149 226 D HA -0.201 4.437 4.640 -0.002 0.000 0.198 226 D C 1.821 178.161 176.300 0.067 0.000 0.990 226 D CA 1.588 55.626 54.000 0.063 0.000 0.839 226 D CB -0.249 40.570 40.800 0.033 0.000 0.948 226 D HN 0.849 nan 8.370 nan 0.000 0.460 227 E N 0.678 120.913 120.200 0.058 0.000 2.150 227 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 227 E C 1.769 178.423 176.600 0.091 0.000 0.985 227 E CA 0.918 57.355 56.400 0.062 0.000 0.814 227 E CB -0.096 29.631 29.700 0.044 0.000 0.752 227 E HN 0.044 nan 8.360 nan 0.000 0.466 228 E N 1.449 121.703 120.200 0.091 0.000 2.072 228 E HA -0.103 4.245 4.350 -0.002 0.000 0.191 228 E C 2.017 178.708 176.600 0.152 0.000 0.985 228 E CA 1.298 57.762 56.400 0.106 0.000 0.801 228 E CB -0.200 29.553 29.700 0.088 0.000 0.750 228 E HN 0.433 nan 8.360 nan 0.000 0.452 229 I N 0.486 121.154 120.570 0.163 0.000 2.142 229 I HA -0.267 3.902 4.170 -0.002 0.000 0.240 229 I C 2.239 178.538 176.117 0.304 0.000 1.078 229 I CA 1.479 62.914 61.300 0.226 0.000 1.343 229 I CB -0.422 37.671 38.000 0.155 0.000 1.046 229 I HN 0.167 nan 8.210 nan 0.000 0.405 230 E N 0.670 121.014 120.200 0.240 0.000 2.070 230 E HA -0.291 4.058 4.350 -0.002 0.000 0.197 230 E C 2.113 178.940 176.600 0.378 0.000 1.004 230 E CA 1.500 58.095 56.400 0.326 0.000 0.805 230 E CB -0.236 29.555 29.700 0.151 0.000 0.744 230 E HN 0.293 nan 8.360 nan 0.000 0.451 231 L N 0.507 121.876 121.223 0.243 0.000 2.156 231 L HA -0.016 4.322 4.340 -0.002 0.000 0.208 231 L C 2.108 179.088 176.870 0.183 0.000 1.095 231 L CA 1.535 56.495 54.840 0.199 0.000 0.770 231 L CB -0.382 41.755 42.059 0.129 0.000 0.914 231 L HN 0.047 nan 8.230 nan 0.000 0.439 232 A N -1.550 121.389 122.820 0.199 0.000 2.019 232 A HA -0.222 4.096 4.320 -0.002 0.000 0.219 232 A C 1.715 179.291 177.584 -0.014 0.000 1.164 232 A CA 1.637 53.745 52.037 0.117 0.000 0.644 232 A CB -0.846 18.258 19.000 0.173 0.000 0.805 232 A HN 0.586 nan 8.150 nan 0.000 0.449 233 Y N -1.014 119.344 120.300 0.095 0.000 2.485 233 Y HA 0.155 4.704 4.550 -0.002 0.000 0.260 233 Y C 1.958 177.785 175.900 -0.121 0.000 1.173 233 Y CA 0.323 58.406 58.100 -0.029 0.000 1.252 233 Y CB 0.189 38.610 38.460 -0.064 0.000 1.123 233 Y HN 0.498 nan 8.280 nan 0.000 0.524 234 E N 0.657 120.939 120.200 0.138 0.000 2.160 234 E HA -0.243 4.105 4.350 -0.002 0.000 0.195 234 E C 0.927 177.545 176.600 0.029 0.000 0.991 234 E CA 1.351 57.840 56.400 0.148 0.000 0.810 234 E CB 0.118 29.918 29.700 0.166 0.000 0.742 234 E HN 0.553 nan 8.360 nan 0.000 0.466 235 Q N -0.667 119.119 119.800 -0.024 0.000 2.188 235 Q HA 0.118 4.456 4.340 -0.002 0.000 0.212 235 Q C 0.900 176.845 176.000 -0.092 0.000 0.846 235 Q CA -0.365 55.411 55.803 -0.045 0.000 0.989 235 Q CB 1.457 30.176 28.738 -0.032 0.000 1.114 235 Q HN 0.127 nan 8.270 nan 0.000 0.488 236 V N -0.605 119.229 119.914 -0.133 0.000 2.948 236 V HA 0.224 4.343 4.120 -0.002 0.000 0.234 236 V C 0.754 176.750 176.094 -0.163 0.000 1.205 236 V CA 0.431 62.638 62.300 -0.154 0.000 1.234 236 V CB 0.194 31.879 31.823 -0.230 0.000 1.020 236 V HN 0.245 nan 8.190 nan 0.000 0.491 237 A N 1.712 124.389 122.820 -0.240 0.000 2.488 237 A HA 0.445 4.764 4.320 -0.002 0.000 0.249 237 A C -0.014 177.416 177.584 -0.257 0.000 1.083 237 A CA 0.334 52.135 52.037 -0.393 0.000 0.768 237 A CB 0.033 18.399 19.000 -1.057 0.000 1.017 237 A HN 0.252 nan 8.150 nan 0.000 0.496 238 K N 0.925 121.217 120.400 -0.180 0.000 2.259 238 K HA 0.665 4.984 4.320 -0.002 0.000 0.249 238 K C -0.076 176.500 176.600 -0.041 0.000 0.942 238 K CA -0.451 55.785 56.287 -0.085 0.000 0.816 238 K CB 2.034 34.476 32.500 -0.097 0.000 1.155 238 K HN 0.784 nan 8.250 nan 0.000 0.428 239 A N 2.664 125.493 122.820 0.016 0.000 2.388 239 A HA 0.374 4.692 4.320 -0.002 0.000 0.257 239 A C 0.100 177.673 177.584 -0.019 0.000 1.095 239 A CA -0.490 51.562 52.037 0.024 0.000 0.791 239 A CB -0.004 19.024 19.000 0.046 0.000 1.029 239 A HN 0.656 nan 8.150 nan 0.000 0.489 240 L N 2.397 123.604 121.223 -0.027 0.000 2.462 240 L HA 0.107 4.446 4.340 -0.002 0.000 0.272 240 L C 1.070 177.934 176.870 -0.010 0.000 1.166 240 L CA 0.108 54.929 54.840 -0.031 0.000 0.880 240 L CB 0.316 42.361 42.059 -0.022 0.000 1.142 240 L HN 0.850 nan 8.230 nan 0.000 0.473 241 K N 0.000 120.392 120.400 -0.013 0.000 2.780 241 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 241 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 241 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543