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 1i0s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDVEAFYKIS YGLYIVTSES NGRKCGQIAN TVFQLTSKPV QIAVCLNKEN DATA SEQUENCE DTHNAVKESG AFGVSVLELE TPMEFIGRFG FRKSSEFEKF DGVEYKTGKT DATA SEQUENCE GVPLVTQHAV AVIEAKVVKE CDVGTHTLFV GEAVDAEVLK DAEVLTYADY DATA SEQUENCE HLMKKGKTPR TATVYFES 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.650 32.600 0.084 0.000 1.302 2 D N 3.859 124.223 120.400 -0.061 0.000 2.359 2 D HA 0.219 4.859 4.640 -0.000 0.000 0.230 2 D C 0.788 177.006 176.300 -0.136 0.000 1.118 2 D CA -0.088 53.877 54.000 -0.058 0.000 0.844 2 D CB 1.870 42.632 40.800 -0.062 0.000 1.059 2 D HN 0.483 nan 8.370 nan 0.000 0.493 3 V N 4.265 124.195 119.914 0.027 0.000 2.568 3 V HA -0.200 3.920 4.120 -0.000 0.000 0.253 3 V C 1.872 177.991 176.094 0.041 0.000 1.072 3 V CA 2.434 64.813 62.300 0.131 0.000 1.084 3 V CB -0.361 31.621 31.823 0.264 0.000 0.676 3 V HN 0.739 nan 8.190 nan 0.000 0.469 4 E N -0.186 120.084 120.200 0.117 0.000 2.209 4 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 4 E C 2.098 178.731 176.600 0.054 0.000 0.993 4 E CA 1.188 57.736 56.400 0.246 0.000 0.819 4 E CB -0.313 29.474 29.700 0.146 0.000 0.745 4 E HN 0.739 nan 8.360 nan 0.000 0.477 5 A N 0.229 122.915 122.820 -0.224 0.000 1.972 5 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 5 A C 1.767 179.167 177.584 -0.308 0.000 1.169 5 A CA 1.024 52.875 52.037 -0.310 0.000 0.635 5 A CB -0.798 17.916 19.000 -0.476 0.000 0.810 5 A HN 0.398 nan 8.150 nan 0.000 0.446 6 F N -2.245 117.648 119.950 -0.095 0.000 2.365 6 F HA -0.105 4.422 4.527 0.000 0.000 0.300 6 F C 1.672 177.390 175.800 -0.136 0.000 1.090 6 F CA 0.587 58.487 58.000 -0.166 0.000 1.408 6 F CB -0.341 38.484 39.000 -0.292 0.000 1.060 6 F HN 0.246 nan 8.300 nan 0.000 0.534 7 Y N 0.129 120.554 120.300 0.208 0.000 2.578 7 Y HA -0.005 4.545 4.550 -0.000 0.000 0.297 7 Y C 1.697 177.692 175.900 0.158 0.000 1.176 7 Y CA 0.170 58.384 58.100 0.190 0.000 1.315 7 Y CB -0.480 38.054 38.460 0.122 0.000 1.031 7 Y HN -0.129 nan 8.280 nan 0.000 0.524 8 K N 0.266 120.790 120.400 0.208 0.000 2.426 8 K HA 0.185 4.505 4.320 -0.000 0.000 0.193 8 K C 0.290 176.967 176.600 0.129 0.000 1.028 8 K CA 0.231 56.603 56.287 0.141 0.000 1.047 8 K CB 0.155 32.694 32.500 0.064 0.000 0.821 8 K HN 0.310 nan 8.250 nan 0.000 0.513 9 I N 1.802 122.466 120.570 0.158 0.000 2.474 9 I HA -0.007 4.163 4.170 -0.000 0.000 0.287 9 I C 0.277 176.433 176.117 0.064 0.000 1.048 9 I CA -0.009 61.325 61.300 0.057 0.000 1.383 9 I CB 1.036 39.051 38.000 0.025 0.000 1.412 9 I HN -0.148 nan 8.210 nan 0.000 0.531 10 S N 5.090 120.759 115.700 -0.052 0.000 2.585 10 S HA 0.620 5.090 4.470 -0.000 0.000 0.277 10 S C -0.956 173.574 174.600 -0.117 0.000 1.241 10 S CA -0.350 57.881 58.200 0.052 0.000 1.041 10 S CB 0.874 64.129 63.200 0.092 0.000 0.987 10 S HN 0.314 nan 8.310 nan 0.000 0.512 11 Y N -0.657 119.792 120.300 0.248 0.000 2.625 11 Y HA 0.635 5.185 4.550 -0.000 0.000 0.338 11 Y C 0.648 176.613 175.900 0.109 0.000 1.123 11 Y CA -1.062 57.149 58.100 0.184 0.000 1.046 11 Y CB 1.045 39.565 38.460 0.100 0.000 1.299 11 Y HN 0.765 nan 8.280 nan 0.000 0.464 12 G N 0.142 109.056 108.800 0.190 0.000 2.671 12 G HA2 0.602 4.562 3.960 -0.000 0.000 0.275 12 G HA3 0.602 4.562 3.960 -0.000 0.000 0.275 12 G C -1.978 172.722 174.900 -0.332 0.000 1.368 12 G CA -0.643 44.359 45.100 -0.162 0.000 1.044 12 G HN 0.460 nan 8.290 nan 0.000 0.543 13 L N -0.524 120.255 121.223 -0.739 0.000 2.410 13 L HA 0.721 5.061 4.340 -0.000 0.000 0.270 13 L C -1.644 174.783 176.870 -0.738 0.000 0.983 13 L CA -0.804 53.749 54.840 -0.478 0.000 0.822 13 L CB 1.565 43.482 42.059 -0.236 0.000 1.285 13 L HN 0.538 nan 8.230 nan 0.000 0.409 14 Y N 3.803 124.056 120.300 -0.078 0.000 2.615 14 Y HA 0.643 5.192 4.550 -0.000 0.000 0.341 14 Y C -0.550 175.276 175.900 -0.124 0.000 1.089 14 Y CA -1.031 57.021 58.100 -0.080 0.000 1.049 14 Y CB 1.576 39.990 38.460 -0.076 0.000 1.296 14 Y HN 0.277 nan 8.280 nan 0.000 0.470 15 I N 2.220 122.804 120.570 0.024 0.000 2.378 15 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 15 I C -1.034 175.036 176.117 -0.078 0.000 0.992 15 I CA -0.979 60.216 61.300 -0.176 0.000 1.154 15 I CB 1.437 39.166 38.000 -0.453 0.000 1.315 15 I HN 0.212 nan 8.210 nan 0.000 0.448 16 V N 5.294 125.163 119.914 -0.076 0.000 2.398 16 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 16 V C 0.336 176.417 176.094 -0.021 0.000 1.026 16 V CA -0.323 61.953 62.300 -0.040 0.000 0.868 16 V CB 1.689 33.455 31.823 -0.095 0.000 0.982 16 V HN 0.895 nan 8.190 nan 0.000 0.443 17 T N 1.520 116.097 114.554 0.037 0.000 2.930 17 T HA 0.860 5.210 4.350 -0.000 0.000 0.290 17 T C -0.368 174.374 174.700 0.071 0.000 1.052 17 T CA -0.749 61.395 62.100 0.074 0.000 1.017 17 T CB 2.119 71.045 68.868 0.098 0.000 1.137 17 T HN 0.651 nan 8.240 nan 0.000 0.511 18 S N -0.601 115.131 115.700 0.052 0.000 2.636 18 S HA 0.555 5.025 4.470 -0.000 0.000 0.268 18 S C -2.282 172.308 174.600 -0.018 0.000 1.159 18 S CA -0.702 57.504 58.200 0.010 0.000 0.815 18 S CB 1.761 64.948 63.200 -0.022 0.000 1.130 18 S HN 0.916 nan 8.310 nan 0.000 0.471 19 E N 1.067 121.245 120.200 -0.036 0.000 2.278 19 E HA 0.544 4.894 4.350 -0.000 0.000 0.272 19 E C -1.956 174.623 176.600 -0.035 0.000 0.890 19 E CA -0.232 56.138 56.400 -0.051 0.000 0.770 19 E CB 1.966 31.624 29.700 -0.070 0.000 1.212 19 E HN 0.471 nan 8.360 nan 0.000 0.415 20 S N 3.308 118.993 115.700 -0.025 0.000 2.546 20 S HA 0.347 4.817 4.470 -0.000 0.000 0.272 20 S C -0.576 174.019 174.600 -0.008 0.000 1.140 20 S CA -0.355 57.836 58.200 -0.016 0.000 0.920 20 S CB 0.404 63.597 63.200 -0.011 0.000 1.083 20 S HN 0.759 nan 8.310 nan 0.000 0.476 21 N N 2.638 121.334 118.700 -0.006 0.000 2.735 21 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 21 N C 0.634 176.141 175.510 -0.004 0.000 1.083 21 N CA 0.608 53.658 53.050 -0.001 0.000 0.703 21 N CB -1.269 37.221 38.487 0.005 0.000 1.005 21 N HN 1.344 nan 8.380 nan 0.000 0.550 22 G N -0.087 108.706 108.800 -0.012 0.000 2.168 22 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.257 22 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.257 22 G C 0.029 174.915 174.900 -0.024 0.000 0.997 22 G CA 0.801 45.892 45.100 -0.016 0.000 0.708 22 G HN 0.657 nan 8.290 nan 0.000 0.520 23 R N 0.180 120.664 120.500 -0.027 0.000 2.480 23 R HA 0.528 4.868 4.340 -0.000 0.000 0.306 23 R C 0.184 176.445 176.300 -0.065 0.000 0.958 23 R CA -0.857 55.225 56.100 -0.029 0.000 0.861 23 R CB 0.748 31.052 30.300 0.007 0.000 1.171 23 R HN 0.181 nan 8.270 nan 0.000 0.445 24 K N 2.782 123.087 120.400 -0.158 0.000 2.270 24 K HA 0.228 4.548 4.320 -0.000 0.000 0.276 24 K C -0.716 175.900 176.600 0.027 0.000 1.023 24 K CA -0.305 55.809 56.287 -0.288 0.000 0.955 24 K CB 1.261 33.170 32.500 -0.985 0.000 0.975 24 K HN 0.441 nan 8.250 nan 0.000 0.471 25 C N 1.304 120.695 119.300 0.153 0.000 2.889 25 C HA 0.864 5.324 4.460 -0.000 0.000 0.307 25 C C -0.351 174.877 174.990 0.396 0.000 1.251 25 C CA -0.131 59.059 59.018 0.288 0.000 1.593 25 C CB 1.501 29.320 27.740 0.133 0.000 2.104 25 C HN 0.961 nan 8.230 nan 0.000 0.476 26 G N 2.135 111.140 108.800 0.341 0.000 2.732 26 G HA2 0.594 4.554 3.960 -0.000 0.000 0.296 26 G HA3 0.594 4.554 3.960 -0.000 0.000 0.296 26 G C -2.093 172.943 174.900 0.225 0.000 1.448 26 G CA -0.135 45.123 45.100 0.263 0.000 0.911 26 G HN 0.784 nan 8.290 nan 0.000 0.528 27 Q N 0.718 120.560 119.800 0.071 0.000 2.320 27 Q HA 0.533 4.873 4.340 -0.000 0.000 0.272 27 Q C -0.966 175.024 176.000 -0.017 0.000 1.023 27 Q CA -0.743 55.097 55.803 0.063 0.000 0.855 27 Q CB 1.604 30.369 28.738 0.046 0.000 1.367 27 Q HN 0.494 nan 8.270 nan 0.000 0.406 28 I N 2.606 123.172 120.570 -0.007 0.000 2.634 28 I HA 0.640 4.810 4.170 -0.000 0.000 0.284 28 I C 0.062 176.164 176.117 -0.026 0.000 1.124 28 I CA 0.295 61.564 61.300 -0.051 0.000 1.417 28 I CB 0.349 38.300 38.000 -0.081 0.000 1.396 28 I HN 0.787 nan 8.210 nan 0.000 0.571 29 A N 5.312 128.132 122.820 -0.001 0.000 2.594 29 A HA 0.554 4.874 4.320 -0.000 0.000 0.295 29 A C 0.162 177.794 177.584 0.079 0.000 1.071 29 A CA -0.658 51.388 52.037 0.015 0.000 0.685 29 A CB 1.369 20.375 19.000 0.009 0.000 1.285 29 A HN 0.693 nan 8.150 nan 0.000 0.405 30 N N -0.392 118.292 118.700 -0.026 0.000 2.227 30 N HA 0.053 4.793 4.740 -0.000 0.000 0.196 30 N C -0.214 175.382 175.510 0.142 0.000 1.142 30 N CA 0.619 53.665 53.050 -0.007 0.000 0.887 30 N CB 0.478 38.653 38.487 -0.521 0.000 1.022 30 N HN 0.303 nan 8.380 nan 0.000 0.500 31 T N 1.447 116.055 114.554 0.090 0.000 3.316 31 T HA 0.441 4.791 4.350 -0.000 0.000 0.341 31 T C -0.777 173.976 174.700 0.089 0.000 1.397 31 T CA -0.342 61.931 62.100 0.289 0.000 1.085 31 T CB 0.310 69.328 68.868 0.250 0.000 1.160 31 T HN -0.092 nan 8.240 nan 0.000 0.694 32 V N 4.135 123.875 119.914 -0.290 0.000 2.577 32 V HA 0.707 4.827 4.120 -0.000 0.000 0.303 32 V C -1.021 174.664 176.094 -0.682 0.000 1.042 32 V CA -0.892 61.115 62.300 -0.489 0.000 0.872 32 V CB 1.557 32.725 31.823 -1.092 0.000 0.998 32 V HN 0.663 nan 8.190 nan 0.000 0.423 33 F N 1.501 121.389 119.950 -0.103 0.000 2.654 33 F HA 0.456 4.983 4.527 -0.000 0.000 0.308 33 F C -0.121 175.672 175.800 -0.012 0.000 1.108 33 F CA -0.651 57.325 58.000 -0.040 0.000 0.957 33 F CB 2.089 41.077 39.000 -0.020 0.000 1.309 33 F HN 0.421 nan 8.300 nan 0.000 0.446 34 Q N 1.891 121.805 119.800 0.190 0.000 2.288 34 Q HA 0.424 4.764 4.340 -0.000 0.000 0.258 34 Q C -0.301 175.766 176.000 0.112 0.000 0.957 34 Q CA -0.110 55.764 55.803 0.120 0.000 0.919 34 Q CB 1.026 29.813 28.738 0.083 0.000 1.185 34 Q HN 0.860 nan 8.270 nan 0.000 0.408 35 L N 2.434 123.708 121.223 0.085 0.000 2.200 35 L HA 0.169 4.509 4.340 -0.000 0.000 0.200 35 L C 0.968 177.861 176.870 0.038 0.000 1.072 35 L CA 0.758 55.631 54.840 0.055 0.000 0.787 35 L CB 0.191 42.281 42.059 0.053 0.000 0.957 35 L HN 0.747 nan 8.230 nan 0.000 0.459 36 T N -4.915 109.662 114.554 0.038 0.000 2.865 36 T HA 0.404 4.754 4.350 -0.000 0.000 0.294 36 T C 0.387 175.102 174.700 0.025 0.000 1.119 36 T CA -0.016 62.100 62.100 0.027 0.000 1.007 36 T CB 1.787 70.668 68.868 0.022 0.000 1.225 36 T HN 0.012 nan 8.240 nan 0.000 0.515 37 S N -0.695 115.016 115.700 0.018 0.000 2.520 37 S HA 0.314 4.784 4.470 -0.000 0.000 0.219 37 S C 0.279 174.885 174.600 0.010 0.000 1.028 37 S CA -0.531 57.678 58.200 0.015 0.000 0.921 37 S CB -0.207 63.002 63.200 0.014 0.000 0.844 37 S HN 0.699 nan 8.310 nan 0.000 0.495 38 K N 3.337 123.742 120.400 0.009 0.000 2.592 38 K HA 0.429 4.749 4.320 -0.000 0.000 0.212 38 K C -2.754 173.850 176.600 0.006 0.000 1.013 38 K CA -1.253 55.037 56.287 0.006 0.000 1.034 38 K CB 1.593 34.096 32.500 0.005 0.000 1.292 38 K HN 0.355 nan 8.250 nan 0.000 0.521 39 P HA 0.229 nan 4.420 nan 0.000 0.281 39 P C -0.118 177.186 177.300 0.007 0.000 1.281 39 P CA -0.631 62.471 63.100 0.003 0.000 0.811 39 P CB 0.890 32.590 31.700 -0.001 0.000 1.154 40 V N 1.340 121.257 119.914 0.004 0.000 2.485 40 V HA 0.037 4.157 4.120 -0.000 0.000 0.287 40 V C 0.609 176.710 176.094 0.012 0.000 1.022 40 V CA 0.526 62.832 62.300 0.010 0.000 1.067 40 V CB -0.513 31.313 31.823 0.005 0.000 0.967 40 V HN 0.478 nan 8.190 nan 0.000 0.479 41 Q N 4.681 124.499 119.800 0.029 0.000 2.356 41 Q HA 0.607 4.947 4.340 -0.000 0.000 0.270 41 Q C -1.306 174.739 176.000 0.076 0.000 1.058 41 Q CA -0.762 55.069 55.803 0.046 0.000 0.802 41 Q CB 2.823 31.591 28.738 0.050 0.000 1.303 41 Q HN 0.507 nan 8.270 nan 0.000 0.444 42 I N 1.479 122.119 120.570 0.116 0.000 2.509 42 I HA 0.618 4.788 4.170 -0.000 0.000 0.293 42 I C -0.390 175.881 176.117 0.257 0.000 1.020 42 I CA -0.671 60.729 61.300 0.166 0.000 1.088 42 I CB 1.534 39.641 38.000 0.177 0.000 1.267 42 I HN 0.644 nan 8.210 nan 0.000 0.430 43 A N 6.194 129.126 122.820 0.186 0.000 2.324 43 A HA 0.816 5.136 4.320 -0.000 0.000 0.330 43 A C -0.505 177.114 177.584 0.057 0.000 1.165 43 A CA -0.514 51.615 52.037 0.153 0.000 0.813 43 A CB 1.469 20.544 19.000 0.124 0.000 1.197 43 A HN 0.643 nan 8.150 nan 0.000 0.484 44 V N -0.626 119.253 119.914 -0.058 0.000 2.638 44 V HA 0.654 4.774 4.120 -0.000 0.000 0.306 44 V C -0.485 175.612 176.094 0.006 0.000 1.052 44 V CA -0.838 61.367 62.300 -0.158 0.000 0.885 44 V CB 0.645 32.138 31.823 -0.551 0.000 0.999 44 V HN 1.075 nan 8.190 nan 0.000 0.424 45 C N 6.836 126.169 119.300 0.056 0.000 2.264 45 C HA 0.810 5.270 4.460 -0.000 0.000 0.324 45 C C -0.299 174.809 174.990 0.196 0.000 1.267 45 C CA -0.333 58.755 59.018 0.116 0.000 1.618 45 C CB -0.809 26.976 27.740 0.076 0.000 2.278 45 C HN 0.949 nan 8.230 nan 0.000 0.499 46 L N 5.959 127.352 121.223 0.284 0.000 2.362 46 L HA 0.471 4.811 4.340 -0.000 0.000 0.271 46 L C 0.074 177.031 176.870 0.145 0.000 1.002 46 L CA -0.529 54.474 54.840 0.272 0.000 0.818 46 L CB 1.286 43.542 42.059 0.328 0.000 1.298 46 L HN 0.648 nan 8.230 nan 0.000 0.420 47 N N 2.088 120.673 118.700 -0.191 0.000 2.483 47 N HA 0.008 4.748 4.740 -0.000 0.000 0.264 47 N C 0.641 175.888 175.510 -0.439 0.000 1.197 47 N CA 0.279 52.918 53.050 -0.684 0.000 0.927 47 N CB 1.200 39.369 38.487 -0.530 0.000 1.065 47 N HN 0.590 nan 8.380 nan 0.000 0.461 48 K N 2.354 122.383 120.400 -0.618 0.000 2.281 48 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 48 K C 0.685 177.014 176.600 -0.452 0.000 1.046 48 K CA 1.169 56.920 56.287 -0.894 0.000 0.938 48 K CB 0.198 32.360 32.500 -0.564 0.000 0.737 48 K HN 0.649 nan 8.250 nan 0.000 0.458 49 E N 0.465 120.505 120.200 -0.266 0.000 2.489 49 E HA 0.013 4.363 4.350 -0.000 0.000 0.193 49 E C -0.377 176.190 176.600 -0.054 0.000 1.057 49 E CA -0.176 56.148 56.400 -0.126 0.000 0.866 49 E CB 0.218 29.858 29.700 -0.101 0.000 0.916 49 E HN 0.218 nan 8.360 nan 0.000 0.500 50 N N 0.991 119.671 118.700 -0.032 0.000 2.498 50 N HA 0.020 4.760 4.740 -0.000 0.000 0.287 50 N C 0.255 175.820 175.510 0.091 0.000 1.097 50 N CA -0.220 52.853 53.050 0.038 0.000 0.973 50 N CB 1.118 39.638 38.487 0.055 0.000 1.153 50 N HN -0.112 nan 8.380 nan 0.000 0.472 51 D N 0.415 120.861 120.400 0.077 0.000 2.178 51 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 51 D C 1.125 177.474 176.300 0.083 0.000 0.980 51 D CA 1.458 55.506 54.000 0.081 0.000 0.842 51 D CB -0.018 40.825 40.800 0.071 0.000 0.948 51 D HN 0.507 nan 8.370 nan 0.000 0.472 52 T N -0.543 114.058 114.554 0.079 0.000 2.821 52 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 52 T C 1.692 176.394 174.700 0.002 0.000 1.046 52 T CA 1.312 63.435 62.100 0.040 0.000 1.139 52 T CB -0.294 68.595 68.868 0.036 0.000 0.871 52 T HN 0.372 nan 8.240 nan 0.000 0.454 53 H N 2.147 121.219 119.070 0.003 0.000 2.319 53 H HA -0.081 4.475 4.556 0.000 0.000 0.299 53 H C 2.149 177.512 175.328 0.059 0.000 1.092 53 H CA 1.979 58.067 56.048 0.066 0.000 1.302 53 H CB -0.117 29.714 29.762 0.115 0.000 1.373 53 H HN 0.162 nan 8.280 nan 0.000 0.497 54 N N 0.429 119.234 118.700 0.175 0.000 2.188 54 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 54 N C 2.010 177.513 175.510 -0.010 0.000 1.018 54 N CA 1.132 54.254 53.050 0.119 0.000 0.858 54 N CB -0.591 37.987 38.487 0.152 0.000 0.989 54 N HN 0.557 nan 8.380 nan 0.000 0.426 55 A N 0.772 123.575 122.820 -0.030 0.000 1.933 55 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 55 A C 2.465 179.974 177.584 -0.125 0.000 1.175 55 A CA 1.179 53.186 52.037 -0.050 0.000 0.628 55 A CB -0.627 18.358 19.000 -0.025 0.000 0.814 55 A HN 0.110 nan 8.150 nan 0.000 0.444 56 V N -0.096 119.660 119.914 -0.263 0.000 2.453 56 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 56 V C 2.463 178.328 176.094 -0.382 0.000 1.048 56 V CA 2.178 64.220 62.300 -0.430 0.000 1.049 56 V CB -0.547 30.720 31.823 -0.927 0.000 0.672 56 V HN 0.646 nan 8.190 nan 0.000 0.457 57 K N -0.019 120.205 120.400 -0.292 0.000 2.148 57 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 57 K C 2.066 178.671 176.600 0.008 0.000 1.050 57 K CA 1.538 57.822 56.287 -0.004 0.000 0.942 57 K CB 0.030 32.576 32.500 0.076 0.000 0.724 57 K HN 0.577 nan 8.250 nan 0.000 0.446 58 E N -0.335 119.853 120.200 -0.021 0.000 2.051 58 E HA -0.108 4.242 4.350 -0.000 0.000 0.189 58 E C 1.983 178.576 176.600 -0.011 0.000 0.979 58 E CA 1.389 57.788 56.400 -0.002 0.000 0.803 58 E CB 0.131 29.832 29.700 0.001 0.000 0.761 58 E HN 0.345 nan 8.360 nan 0.000 0.451 59 S N -0.557 115.123 115.700 -0.033 0.000 2.446 59 S HA 0.079 4.549 4.470 -0.000 0.000 0.225 59 S C 1.725 176.309 174.600 -0.028 0.000 1.016 59 S CA 0.513 58.694 58.200 -0.031 0.000 0.943 59 S CB 0.243 63.419 63.200 -0.040 0.000 0.786 59 S HN 0.362 nan 8.310 nan 0.000 0.508 60 G N 0.794 109.575 108.800 -0.032 0.000 2.176 60 G HA2 0.118 4.078 3.960 -0.000 0.000 0.252 60 G HA3 0.118 4.078 3.960 -0.000 0.000 0.252 60 G C 0.075 174.962 174.900 -0.022 0.000 1.024 60 G CA 0.111 45.207 45.100 -0.006 0.000 0.755 60 G HN 1.533 nan 8.290 nan 0.000 0.507 61 A N -1.014 121.784 122.820 -0.037 0.000 2.594 61 A HA 1.062 5.382 4.320 -0.000 0.000 0.295 61 A C -0.694 176.897 177.584 0.013 0.000 1.071 61 A CA -0.152 51.841 52.037 -0.073 0.000 0.685 61 A CB 1.495 20.441 19.000 -0.089 0.000 1.285 61 A HN 1.814 nan 8.150 nan 0.000 0.405 62 F N -0.942 118.940 119.950 -0.113 0.000 2.668 62 F HA 0.870 5.397 4.527 0.000 0.000 0.309 62 F C -0.026 175.731 175.800 -0.071 0.000 1.117 62 F CA -0.519 57.412 58.000 -0.115 0.000 0.951 62 F CB 1.110 40.011 39.000 -0.164 0.000 1.323 62 F HN 0.989 nan 8.300 nan 0.000 0.451 63 G N 0.474 109.402 108.800 0.213 0.000 2.481 63 G HA2 0.661 4.621 3.960 -0.000 0.000 0.315 63 G HA3 0.661 4.621 3.960 -0.000 0.000 0.315 63 G C -2.223 172.795 174.900 0.196 0.000 1.231 63 G CA -1.284 43.890 45.100 0.122 0.000 0.968 63 G HN 0.763 nan 8.290 nan 0.000 0.482 64 V N 0.613 120.609 119.914 0.137 0.000 2.525 64 V HA 0.501 4.621 4.120 -0.000 0.000 0.299 64 V C -0.245 175.912 176.094 0.106 0.000 1.034 64 V CA -0.801 61.568 62.300 0.113 0.000 0.863 64 V CB 1.810 33.687 31.823 0.089 0.000 0.999 64 V HN 0.724 nan 8.190 nan 0.000 0.423 65 S N 3.541 119.307 115.700 0.109 0.000 2.433 65 S HA 0.525 4.995 4.470 -0.000 0.000 0.310 65 S C -0.215 174.489 174.600 0.173 0.000 1.097 65 S CA -0.517 57.750 58.200 0.111 0.000 1.103 65 S CB 1.621 64.860 63.200 0.065 0.000 0.992 65 S HN 0.470 nan 8.310 nan 0.000 0.469 66 V N 5.476 125.489 119.914 0.165 0.000 2.389 66 V HA 0.220 4.340 4.120 -0.000 0.000 0.264 66 V C 0.197 176.299 176.094 0.013 0.000 1.049 66 V CA -0.479 61.894 62.300 0.122 0.000 0.932 66 V CB 0.083 31.987 31.823 0.134 0.000 1.011 66 V HN 0.732 nan 8.190 nan 0.000 0.475 67 L N 5.245 126.428 121.223 -0.066 0.000 2.426 67 L HA 0.300 4.640 4.340 -0.000 0.000 0.271 67 L C 0.959 177.813 176.870 -0.026 0.000 1.169 67 L CA -0.103 54.726 54.840 -0.018 0.000 0.836 67 L CB 0.477 42.522 42.059 -0.024 0.000 1.112 67 L HN 0.768 nan 8.230 nan 0.000 0.465 68 E N 2.243 122.450 120.200 0.013 0.000 2.349 68 E HA 0.070 4.420 4.350 -0.000 0.000 0.265 68 E C 0.812 177.411 176.600 -0.002 0.000 1.064 68 E CA -0.768 55.638 56.400 0.008 0.000 0.886 68 E CB 1.094 30.812 29.700 0.030 0.000 1.036 68 E HN 0.455 nan 8.360 nan 0.000 0.413 69 L N 1.599 122.824 121.223 0.004 0.000 2.051 69 L HA -0.214 4.126 4.340 -0.000 0.000 0.214 69 L C 1.690 178.561 176.870 0.002 0.000 1.076 69 L CA 1.951 56.797 54.840 0.010 0.000 0.758 69 L CB -0.466 41.603 42.059 0.016 0.000 0.890 69 L HN 0.637 nan 8.230 nan 0.000 0.433 70 E N -0.259 119.935 120.200 -0.011 0.000 2.494 70 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 70 E C 0.266 176.800 176.600 -0.109 0.000 1.074 70 E CA 0.151 56.530 56.400 -0.034 0.000 0.867 70 E CB -0.634 29.056 29.700 -0.016 0.000 0.924 70 E HN 0.460 nan 8.360 nan 0.000 0.502 71 T N 4.554 119.026 114.554 -0.137 0.000 2.866 71 T HA 0.038 4.388 4.350 -0.000 0.000 0.293 71 T C -2.177 172.398 174.700 -0.209 0.000 1.005 71 T CA -0.680 61.231 62.100 -0.315 0.000 1.162 71 T CB 0.497 69.297 68.868 -0.112 0.000 0.968 71 T HN 0.083 nan 8.240 nan 0.000 0.530 72 P HA 0.123 nan 4.420 nan 0.000 0.271 72 P C 1.052 178.380 177.300 0.046 0.000 1.218 72 P CA -0.492 62.559 63.100 -0.082 0.000 0.780 72 P CB 0.596 32.258 31.700 -0.065 0.000 0.901 73 M N 1.559 121.193 119.600 0.057 0.000 2.202 73 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 73 M C 1.875 178.231 176.300 0.092 0.000 1.063 73 M CA 1.794 57.149 55.300 0.092 0.000 1.097 73 M CB -1.257 31.370 32.600 0.046 0.000 1.382 73 M HN 0.481 nan 8.290 nan 0.000 0.413 74 E N -0.525 119.730 120.200 0.091 0.000 2.106 74 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 74 E C 2.067 178.742 176.600 0.126 0.000 0.984 74 E CA 1.208 57.664 56.400 0.093 0.000 0.806 74 E CB -1.122 28.636 29.700 0.097 0.000 0.750 74 E HN 0.474 nan 8.360 nan 0.000 0.458 75 F N 1.957 121.925 119.950 0.031 0.000 2.113 75 F HA -0.007 4.520 4.527 -0.000 0.000 0.297 75 F C 2.294 178.165 175.800 0.118 0.000 1.103 75 F CA 1.074 59.125 58.000 0.085 0.000 1.248 75 F CB -0.158 38.903 39.000 0.100 0.000 0.999 75 F HN -0.147 nan 8.300 nan 0.000 0.475 76 I N 0.120 120.785 120.570 0.159 0.000 2.286 76 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 76 I C 2.719 178.802 176.117 -0.057 0.000 1.115 76 I CA 1.423 62.752 61.300 0.048 0.000 1.392 76 I CB -1.297 36.744 38.000 0.069 0.000 1.065 76 I HN 0.297 nan 8.210 nan 0.000 0.418 77 G N 0.859 109.611 108.800 -0.081 0.000 2.450 77 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 77 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 77 G C 1.744 176.423 174.900 -0.369 0.000 1.130 77 G CA 0.409 45.362 45.100 -0.244 0.000 0.760 77 G HN 0.342 nan 8.290 nan 0.000 0.557 78 R N -0.606 119.727 120.500 -0.278 0.000 2.127 78 R HA -0.056 4.284 4.340 -0.000 0.000 0.238 78 R C 1.287 177.215 176.300 -0.620 0.000 1.134 78 R CA 1.079 56.920 56.100 -0.431 0.000 0.975 78 R CB -0.348 29.484 30.300 -0.780 0.000 0.865 78 R HN 0.476 nan 8.270 nan 0.000 0.447 79 F N -1.091 118.669 119.950 -0.315 0.000 2.647 79 F HA 0.288 4.814 4.527 -0.000 0.000 0.300 79 F C 1.559 177.228 175.800 -0.219 0.000 1.106 79 F CA -0.274 57.566 58.000 -0.266 0.000 1.313 79 F CB 1.137 39.952 39.000 -0.309 0.000 1.007 79 F HN -0.009 nan 8.300 nan 0.000 0.536 80 G N -0.795 107.875 108.800 -0.216 0.000 3.519 80 G HA2 0.160 4.120 3.960 -0.000 0.000 0.269 80 G HA3 0.160 4.120 3.960 -0.000 0.000 0.269 80 G C -0.129 174.602 174.900 -0.282 0.000 1.028 80 G CA 0.011 44.968 45.100 -0.237 0.000 0.809 80 G HN 0.016 nan 8.290 nan 0.000 0.521 81 F N 0.505 120.437 119.950 -0.031 0.000 2.410 81 F HA 0.511 5.037 4.527 -0.000 0.000 0.348 81 F C 1.796 177.589 175.800 -0.012 0.000 1.106 81 F CA -0.516 57.469 58.000 -0.026 0.000 1.163 81 F CB 1.213 40.183 39.000 -0.049 0.000 1.129 81 F HN 0.121 nan 8.300 nan 0.000 0.516 82 R N 2.074 122.693 120.500 0.198 0.000 2.091 82 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 82 R C 0.666 177.025 176.300 0.099 0.000 1.136 82 R CA 1.738 57.904 56.100 0.110 0.000 0.959 82 R CB -0.631 29.720 30.300 0.084 0.000 0.856 82 R HN 0.455 nan 8.270 nan 0.000 0.437 83 K N 0.331 120.794 120.400 0.105 0.000 2.507 83 K HA 0.432 4.752 4.320 -0.000 0.000 0.252 83 K C -1.660 174.952 176.600 0.020 0.000 0.943 83 K CA 0.182 56.501 56.287 0.052 0.000 0.808 83 K CB 1.808 34.321 32.500 0.021 0.000 1.142 83 K HN 0.409 nan 8.250 nan 0.000 0.426 84 S N 1.299 117.013 115.700 0.023 0.000 2.543 84 S HA 0.526 4.996 4.470 -0.000 0.000 0.274 84 S C -0.682 173.929 174.600 0.018 0.000 1.149 84 S CA -0.796 57.394 58.200 -0.016 0.000 0.866 84 S CB 0.751 63.954 63.200 0.005 0.000 1.111 84 S HN 0.655 nan 8.310 nan 0.000 0.457 85 S N 0.708 116.421 115.700 0.022 0.000 2.624 85 S HA 0.339 4.809 4.470 -0.000 0.000 0.263 85 S C 0.977 175.645 174.600 0.113 0.000 1.287 85 S CA 0.031 58.273 58.200 0.069 0.000 0.990 85 S CB 0.707 63.955 63.200 0.080 0.000 0.950 85 S HN 0.963 nan 8.310 nan 0.000 0.561 86 E N 0.090 120.383 120.200 0.155 0.000 2.077 86 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 86 E C 1.619 178.380 176.600 0.268 0.000 0.989 86 E CA 1.159 57.697 56.400 0.230 0.000 0.800 86 E CB -0.244 29.554 29.700 0.165 0.000 0.746 86 E HN 0.764 nan 8.360 nan 0.000 0.452 87 F N 1.843 121.845 119.950 0.088 0.000 2.134 87 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 87 F C 1.945 177.761 175.800 0.026 0.000 1.097 87 F CA 1.712 59.757 58.000 0.074 0.000 1.264 87 F CB 0.002 39.026 39.000 0.040 0.000 1.001 87 F HN 0.024 nan 8.300 nan 0.000 0.479 88 E N 0.027 120.346 120.200 0.199 0.000 2.153 88 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 88 E C 2.082 178.562 176.600 -0.199 0.000 0.988 88 E CA 1.359 57.776 56.400 0.029 0.000 0.811 88 E CB -0.079 29.623 29.700 0.004 0.000 0.746 88 E HN 0.492 nan 8.360 nan 0.000 0.466 89 K N -0.296 119.942 120.400 -0.269 0.000 2.067 89 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 89 K C 1.542 177.622 176.600 -0.868 0.000 1.048 89 K CA 0.908 56.745 56.287 -0.749 0.000 0.954 89 K CB 0.082 32.111 32.500 -0.785 0.000 0.737 89 K HN 0.075 nan 8.250 nan 0.000 0.444 90 F N 0.925 120.727 119.950 -0.247 0.000 2.721 90 F HA 0.112 4.639 4.527 0.000 0.000 0.301 90 F C 0.396 176.106 175.800 -0.150 0.000 1.096 90 F CA -0.729 57.190 58.000 -0.135 0.000 1.308 90 F CB 0.132 39.062 39.000 -0.117 0.000 1.086 90 F HN -0.096 nan 8.300 nan 0.000 0.587 91 D N 0.290 120.529 120.400 -0.268 0.000 2.434 91 D HA 0.317 4.957 4.640 -0.000 0.000 0.252 91 D C 1.242 177.448 176.300 -0.157 0.000 1.185 91 D CA 1.488 55.228 54.000 -0.433 0.000 0.886 91 D CB 0.498 40.533 40.800 -1.275 0.000 1.148 91 D HN 0.416 nan 8.370 nan 0.000 0.483 92 G N 2.379 111.167 108.800 -0.020 0.000 2.159 92 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.256 92 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.256 92 G C 0.209 175.192 174.900 0.138 0.000 0.977 92 G CA 0.249 45.379 45.100 0.050 0.000 0.652 92 G HN 0.585 nan 8.290 nan 0.000 0.531 93 V N 0.937 120.987 119.914 0.226 0.000 2.439 93 V HA 0.476 4.596 4.120 -0.000 0.000 0.282 93 V C 0.680 177.004 176.094 0.383 0.000 1.039 93 V CA -0.487 62.031 62.300 0.363 0.000 0.913 93 V CB 1.836 33.934 31.823 0.459 0.000 0.983 93 V HN 0.434 nan 8.190 nan 0.000 0.460 94 E N 4.991 125.353 120.200 0.270 0.000 2.257 94 E HA 0.404 4.754 4.350 -0.000 0.000 0.278 94 E C -1.282 175.487 176.600 0.283 0.000 1.049 94 E CA -0.264 56.236 56.400 0.167 0.000 0.876 94 E CB 0.593 30.320 29.700 0.044 0.000 1.035 94 E HN 0.699 nan 8.360 nan 0.000 0.419 95 Y N 1.712 122.080 120.300 0.112 0.000 2.689 95 Y HA 0.532 5.081 4.550 -0.000 0.000 0.333 95 Y C -1.639 174.294 175.900 0.055 0.000 1.208 95 Y CA -1.298 56.866 58.100 0.108 0.000 1.055 95 Y CB 0.952 39.516 38.460 0.173 0.000 1.304 95 Y HN 0.447 nan 8.280 nan 0.000 0.455 96 K N -0.153 120.331 120.400 0.141 0.000 2.509 96 K HA 0.785 5.105 4.320 -0.000 0.000 0.266 96 K C -1.678 175.029 176.600 0.178 0.000 0.987 96 K CA -1.001 55.295 56.287 0.015 0.000 0.868 96 K CB 2.246 34.742 32.500 -0.007 0.000 1.421 96 K HN 0.671 nan 8.250 nan 0.000 0.444 97 T N 0.935 115.549 114.554 0.100 0.000 2.779 97 T HA 0.442 4.792 4.350 -0.000 0.000 0.280 97 T C 0.055 174.778 174.700 0.040 0.000 0.987 97 T CA -0.613 61.544 62.100 0.095 0.000 0.966 97 T CB 1.438 70.358 68.868 0.086 0.000 0.933 97 T HN 0.707 nan 8.240 nan 0.000 0.442 98 G N 1.236 110.052 108.800 0.027 0.000 2.580 98 G HA2 0.289 4.249 3.960 -0.000 0.000 0.278 98 G HA3 0.289 4.249 3.960 -0.000 0.000 0.278 98 G C 0.789 175.684 174.900 -0.009 0.000 1.212 98 G CA -0.740 44.362 45.100 0.003 0.000 0.939 98 G HN 0.728 nan 8.290 nan 0.000 0.513 99 K N -0.862 119.528 120.400 -0.017 0.000 2.281 99 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 99 K C 2.587 179.171 176.600 -0.027 0.000 1.046 99 K CA 1.746 58.020 56.287 -0.020 0.000 0.938 99 K CB -0.139 32.348 32.500 -0.022 0.000 0.737 99 K HN 0.608 nan 8.250 nan 0.000 0.458 100 T N -3.151 111.381 114.554 -0.037 0.000 3.085 100 T HA 0.106 4.456 4.350 -0.000 0.000 0.263 100 T C 1.511 176.189 174.700 -0.036 0.000 1.127 100 T CA 0.760 62.832 62.100 -0.046 0.000 1.103 100 T CB 0.237 69.061 68.868 -0.074 0.000 0.921 100 T HN 0.371 nan 8.240 nan 0.000 0.510 101 G N 0.857 109.641 108.800 -0.026 0.000 2.213 101 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 101 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 101 G C 0.204 175.089 174.900 -0.025 0.000 0.991 101 G CA 0.056 45.144 45.100 -0.021 0.000 0.629 101 G HN 1.460 nan 8.290 nan 0.000 0.517 102 V N -0.622 119.276 119.914 -0.027 0.000 2.775 102 V HA 0.721 4.841 4.120 -0.000 0.000 0.299 102 V C -1.775 174.315 176.094 -0.007 0.000 1.062 102 V CA -1.772 60.513 62.300 -0.025 0.000 1.063 102 V CB 1.332 33.145 31.823 -0.017 0.000 0.994 102 V HN 0.222 nan 8.190 nan 0.000 0.483 103 P HA 0.399 nan 4.420 nan 0.000 0.287 103 P C -0.876 176.471 177.300 0.078 0.000 1.281 103 P CA -0.270 62.820 63.100 -0.016 0.000 0.781 103 P CB 1.008 32.478 31.700 -0.383 0.000 0.903 104 L N 4.264 125.584 121.223 0.161 0.000 2.264 104 L HA 0.271 4.611 4.340 -0.000 0.000 0.287 104 L C 0.369 177.369 176.870 0.216 0.000 1.039 104 L CA -1.045 53.881 54.840 0.143 0.000 0.829 104 L CB 1.284 43.403 42.059 0.100 0.000 1.211 104 L HN 0.108 nan 8.230 nan 0.000 0.427 105 V N 2.776 122.809 119.914 0.200 0.000 2.446 105 V HA -0.000 4.120 4.120 -0.000 0.000 0.276 105 V C 1.405 177.609 176.094 0.184 0.000 1.030 105 V CA 0.493 62.945 62.300 0.253 0.000 1.033 105 V CB 0.944 32.876 31.823 0.182 0.000 0.993 105 V HN 0.930 nan 8.190 nan 0.000 0.477 106 T N 0.993 115.651 114.554 0.173 0.000 3.037 106 T HA 0.059 4.409 4.350 -0.000 0.000 0.251 106 T C 0.790 175.509 174.700 0.032 0.000 1.079 106 T CA 0.002 62.155 62.100 0.088 0.000 1.067 106 T CB 0.067 68.969 68.868 0.057 0.000 0.948 106 T HN 0.556 nan 8.240 nan 0.000 0.496 107 Q N 1.116 120.938 119.800 0.036 0.000 2.311 107 Q HA -0.008 4.332 4.340 -0.000 0.000 0.272 107 Q C -0.152 175.694 176.000 -0.257 0.000 1.012 107 Q CA -0.019 55.663 55.803 -0.202 0.000 0.891 107 Q CB -0.014 28.597 28.738 -0.212 0.000 1.201 107 Q HN 0.501 nan 8.270 nan 0.000 0.391 108 H N -0.573 118.364 119.070 -0.222 0.000 3.010 108 H HA -0.229 4.327 4.556 0.000 0.000 0.272 108 H C -0.891 174.394 175.328 -0.070 0.000 1.151 108 H CA 0.968 56.891 56.048 -0.208 0.000 1.159 108 H CB -1.730 27.782 29.762 -0.416 0.000 1.295 108 H HN 0.575 nan 8.280 nan 0.000 0.344 109 A N 0.345 123.191 122.820 0.044 0.000 2.292 109 A HA 0.535 4.855 4.320 -0.000 0.000 0.319 109 A C 1.322 178.927 177.584 0.036 0.000 1.206 109 A CA -0.078 51.993 52.037 0.058 0.000 0.835 109 A CB 1.211 20.253 19.000 0.070 0.000 1.164 109 A HN 0.048 nan 8.150 nan 0.000 0.505 110 V N 1.226 121.162 119.914 0.036 0.000 2.788 110 V HA 0.285 4.405 4.120 -0.000 0.000 0.251 110 V C 1.171 177.284 176.094 0.032 0.000 1.068 110 V CA 1.977 64.293 62.300 0.027 0.000 1.090 110 V CB -0.763 31.073 31.823 0.022 0.000 0.710 110 V HN 1.160 nan 8.190 nan 0.000 0.467 111 A N -0.537 122.310 122.820 0.046 0.000 2.601 111 A HA 0.726 5.046 4.320 -0.000 0.000 0.291 111 A C -1.228 176.393 177.584 0.063 0.000 1.075 111 A CA -0.074 51.992 52.037 0.048 0.000 0.671 111 A CB 1.853 20.882 19.000 0.049 0.000 1.277 111 A HN 0.582 nan 8.150 nan 0.000 0.417 112 V N -1.301 118.645 119.914 0.053 0.000 2.876 112 V HA 0.906 5.026 4.120 -0.000 0.000 0.312 112 V C -0.765 175.352 176.094 0.039 0.000 1.085 112 V CA -0.711 61.623 62.300 0.056 0.000 0.945 112 V CB 1.478 33.334 31.823 0.055 0.000 1.017 112 V HN 0.807 nan 8.190 nan 0.000 0.428 113 I N 2.163 122.755 120.570 0.036 0.000 2.582 113 I HA 0.605 4.774 4.170 -0.000 0.000 0.292 113 I C -0.571 175.529 176.117 -0.029 0.000 1.066 113 I CA -0.356 60.947 61.300 0.005 0.000 1.053 113 I CB 2.325 40.334 38.000 0.015 0.000 1.241 113 I HN 0.918 nan 8.210 nan 0.000 0.421 114 E N 4.982 125.135 120.200 -0.078 0.000 2.187 114 E HA 0.819 5.169 4.350 -0.000 0.000 0.268 114 E C -1.587 174.863 176.600 -0.250 0.000 0.896 114 E CA -0.641 55.676 56.400 -0.139 0.000 0.766 114 E CB 2.008 31.656 29.700 -0.087 0.000 1.142 114 E HN 0.731 nan 8.360 nan 0.000 0.408 115 A N 3.872 126.412 122.820 -0.467 0.000 2.539 115 A HA 0.559 4.879 4.320 -0.000 0.000 0.296 115 A C -1.453 175.815 177.584 -0.526 0.000 1.073 115 A CA -1.000 50.695 52.037 -0.570 0.000 0.700 115 A CB 1.366 19.835 19.000 -0.885 0.000 1.296 115 A HN 0.643 nan 8.150 nan 0.000 0.405 116 K N 1.017 121.230 120.400 -0.311 0.000 2.206 116 K HA 0.663 4.983 4.320 -0.000 0.000 0.264 116 K C -1.041 175.493 176.600 -0.110 0.000 0.967 116 K CA -0.643 55.535 56.287 -0.181 0.000 0.844 116 K CB 1.747 34.187 32.500 -0.101 0.000 1.099 116 K HN 0.242 nan 8.250 nan 0.000 0.441 117 V N 3.908 123.812 119.914 -0.018 0.000 2.521 117 V HA -0.034 4.086 4.120 -0.000 0.000 0.286 117 V C 1.145 177.289 176.094 0.083 0.000 1.034 117 V CA -0.133 62.237 62.300 0.117 0.000 1.045 117 V CB 0.882 32.828 31.823 0.206 0.000 0.974 117 V HN 0.829 nan 8.190 nan 0.000 0.480 118 V N 1.603 121.572 119.914 0.091 0.000 3.635 118 V HA 0.470 4.590 4.120 -0.000 0.000 0.266 118 V C 0.393 176.529 176.094 0.069 0.000 1.316 118 V CA 0.377 62.713 62.300 0.060 0.000 1.060 118 V CB -0.105 31.741 31.823 0.039 0.000 0.820 118 V HN 0.770 nan 8.190 nan 0.000 0.447 119 K N 0.256 120.714 120.400 0.097 0.000 2.568 119 K HA 0.533 4.853 4.320 -0.000 0.000 0.273 119 K C -1.707 174.941 176.600 0.080 0.000 0.951 119 K CA -0.436 55.894 56.287 0.072 0.000 0.854 119 K CB 2.879 35.407 32.500 0.047 0.000 1.424 119 K HN 0.352 nan 8.250 nan 0.000 0.427 120 E N 1.597 121.811 120.200 0.022 0.000 2.234 120 E HA 0.300 4.650 4.350 -0.000 0.000 0.266 120 E C -1.637 174.910 176.600 -0.089 0.000 0.877 120 E CA -0.787 55.571 56.400 -0.070 0.000 0.758 120 E CB 2.243 31.887 29.700 -0.093 0.000 1.170 120 E HN 0.501 nan 8.360 nan 0.000 0.415 121 C N 3.980 123.201 119.300 -0.133 0.000 2.294 121 C HA 0.256 4.716 4.460 -0.000 0.000 0.319 121 C C -0.357 174.559 174.990 -0.122 0.000 1.164 121 C CA -0.751 58.209 59.018 -0.097 0.000 1.497 121 C CB -0.466 27.231 27.740 -0.072 0.000 2.061 121 C HN 0.671 nan 8.230 nan 0.000 0.438 122 D N 3.454 123.798 120.400 -0.095 0.000 2.343 122 D HA 0.159 4.799 4.640 -0.000 0.000 0.255 122 D C 0.762 177.028 176.300 -0.057 0.000 1.187 122 D CA 0.215 54.168 54.000 -0.080 0.000 0.875 122 D CB 1.423 42.191 40.800 -0.053 0.000 1.136 122 D HN 0.618 nan 8.370 nan 0.000 0.469 123 V N 1.857 121.743 119.914 -0.047 0.000 2.940 123 V HA 0.567 4.687 4.120 -0.000 0.000 0.366 123 V C 1.037 177.118 176.094 -0.022 0.000 1.353 123 V CA 0.396 62.672 62.300 -0.041 0.000 1.232 123 V CB 0.004 31.792 31.823 -0.057 0.000 1.278 123 V HN 0.774 nan 8.190 nan 0.000 0.546 124 G N 2.166 110.957 108.800 -0.016 0.000 3.692 124 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.265 124 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.265 124 G C 1.080 175.981 174.900 0.001 0.000 1.733 124 G CA 0.826 45.920 45.100 -0.009 0.000 1.144 124 G HN 1.238 nan 8.290 nan 0.000 0.602 125 T N -1.008 113.575 114.554 0.048 0.000 3.055 125 T HA 0.271 4.621 4.350 -0.000 0.000 0.265 125 T C 0.937 175.631 174.700 -0.011 0.000 1.111 125 T CA 1.768 63.896 62.100 0.047 0.000 1.118 125 T CB -0.199 68.754 68.868 0.142 0.000 0.909 125 T HN 0.826 nan 8.240 nan 0.000 0.501 126 H N -0.284 118.734 119.070 -0.087 0.000 2.907 126 H HA 0.516 5.072 4.556 0.000 0.000 0.361 126 H C -0.858 174.424 175.328 -0.078 0.000 1.194 126 H CA -0.954 55.049 56.048 -0.075 0.000 1.152 126 H CB 2.268 32.001 29.762 -0.048 0.000 1.867 126 H HN 0.032 nan 8.280 nan 0.000 0.561 127 T N 2.191 116.788 114.554 0.070 0.000 2.824 127 T HA 0.207 4.557 4.350 -0.000 0.000 0.282 127 T C -0.572 173.949 174.700 -0.298 0.000 0.993 127 T CA -0.659 61.328 62.100 -0.190 0.000 0.967 127 T CB 1.311 69.922 68.868 -0.428 0.000 0.960 127 T HN 0.149 nan 8.240 nan 0.000 0.441 128 L N 4.533 125.592 121.223 -0.274 0.000 2.255 128 L HA 0.561 4.901 4.340 -0.000 0.000 0.289 128 L C -1.289 175.430 176.870 -0.252 0.000 1.046 128 L CA -0.334 54.407 54.840 -0.165 0.000 0.816 128 L CB -0.359 41.654 42.059 -0.078 0.000 1.197 128 L HN 0.513 nan 8.230 nan 0.000 0.427 129 F N 4.548 124.476 119.950 -0.036 0.000 2.404 129 F HA 0.435 4.962 4.527 0.000 0.000 0.345 129 F C 0.224 176.067 175.800 0.071 0.000 1.110 129 F CA -0.566 57.431 58.000 -0.006 0.000 1.130 129 F CB 1.308 40.261 39.000 -0.078 0.000 1.129 129 F HN 0.072 nan 8.300 nan 0.000 0.500 130 V N 3.251 123.332 119.914 0.278 0.000 2.333 130 V HA 0.609 4.729 4.120 -0.000 0.000 0.274 130 V C 0.367 176.632 176.094 0.286 0.000 1.028 130 V CA -0.650 61.790 62.300 0.234 0.000 0.851 130 V CB 0.959 32.858 31.823 0.127 0.000 1.000 130 V HN 0.892 nan 8.190 nan 0.000 0.456 131 G N 3.036 112.039 108.800 0.338 0.000 2.416 131 G HA2 0.569 4.529 3.960 -0.000 0.000 0.329 131 G HA3 0.569 4.529 3.960 -0.000 0.000 0.329 131 G C -0.784 174.117 174.900 0.001 0.000 1.173 131 G CA -0.463 44.709 45.100 0.120 0.000 0.929 131 G HN 0.673 nan 8.290 nan 0.000 0.475 132 E N 1.399 121.568 120.200 -0.051 0.000 2.194 132 E HA 0.486 4.836 4.350 -0.000 0.000 0.284 132 E C 0.515 177.055 176.600 -0.101 0.000 1.035 132 E CA -0.640 55.732 56.400 -0.047 0.000 0.836 132 E CB 0.914 30.595 29.700 -0.032 0.000 1.070 132 E HN 0.581 nan 8.360 nan 0.000 0.401 133 A N 3.647 126.420 122.820 -0.079 0.000 2.488 133 A HA 0.132 4.452 4.320 -0.000 0.000 0.249 133 A C 0.951 178.488 177.584 -0.080 0.000 1.083 133 A CA -0.055 51.924 52.037 -0.096 0.000 0.768 133 A CB 0.370 19.337 19.000 -0.053 0.000 1.017 133 A HN 0.656 nan 8.150 nan 0.000 0.496 134 V N -0.972 118.885 119.914 -0.095 0.000 3.523 134 V HA 0.323 4.443 4.120 -0.000 0.000 0.255 134 V C 0.307 176.370 176.094 -0.052 0.000 1.226 134 V CA 0.922 63.181 62.300 -0.069 0.000 1.092 134 V CB -0.115 31.661 31.823 -0.078 0.000 0.817 134 V HN 0.731 nan 8.190 nan 0.000 0.458 135 D N -0.600 119.768 120.400 -0.054 0.000 2.609 135 D HA 0.798 5.438 4.640 -0.000 0.000 0.239 135 D C -1.204 175.078 176.300 -0.029 0.000 1.229 135 D CA 0.512 54.491 54.000 -0.035 0.000 0.808 135 D CB 2.398 43.181 40.800 -0.029 0.000 1.448 135 D HN 0.584 nan 8.370 nan 0.000 0.433 136 A N 1.391 124.203 122.820 -0.014 0.000 2.582 136 A HA 0.638 4.957 4.320 -0.000 0.000 0.297 136 A C -1.533 176.053 177.584 0.003 0.000 1.059 136 A CA -0.627 51.408 52.037 -0.003 0.000 0.705 136 A CB 1.572 20.571 19.000 -0.001 0.000 1.279 136 A HN 0.464 nan 8.150 nan 0.000 0.404 137 E N 1.306 121.512 120.200 0.011 0.000 2.335 137 E HA 0.565 4.915 4.350 -0.000 0.000 0.280 137 E C -1.821 174.789 176.600 0.017 0.000 0.918 137 E CA -0.612 55.795 56.400 0.011 0.000 0.765 137 E CB 2.169 31.875 29.700 0.010 0.000 1.218 137 E HN 0.541 nan 8.360 nan 0.000 0.425 138 V N 5.949 125.871 119.914 0.013 0.000 2.432 138 V HA 0.185 4.305 4.120 -0.000 0.000 0.275 138 V C 0.859 176.960 176.094 0.012 0.000 1.043 138 V CA -0.065 62.244 62.300 0.015 0.000 0.925 138 V CB 1.147 32.977 31.823 0.012 0.000 0.985 138 V HN 0.761 nan 8.190 nan 0.000 0.466 139 L N 3.527 124.758 121.223 0.013 0.000 2.500 139 L HA 0.355 4.695 4.340 -0.000 0.000 0.219 139 L C 0.695 177.566 176.870 0.003 0.000 1.057 139 L CA 0.487 55.332 54.840 0.008 0.000 0.854 139 L CB 0.094 42.160 42.059 0.011 0.000 1.078 139 L HN 0.518 nan 8.230 nan 0.000 0.480 140 K N -0.465 119.938 120.400 0.006 0.000 2.480 140 K HA 0.267 4.587 4.320 -0.000 0.000 0.258 140 K C -1.126 175.477 176.600 0.005 0.000 0.990 140 K CA -0.754 55.535 56.287 0.003 0.000 0.857 140 K CB 2.157 34.660 32.500 0.004 0.000 1.384 140 K HN -0.314 nan 8.250 nan 0.000 0.446 141 D N 1.388 121.791 120.400 0.004 0.000 2.973 141 D HA 0.368 5.008 4.640 -0.000 0.000 0.263 141 D C -1.326 174.978 176.300 0.006 0.000 1.266 141 D CA -0.190 53.813 54.000 0.004 0.000 0.975 141 D CB 0.098 40.900 40.800 0.003 0.000 1.032 141 D HN 0.600 nan 8.370 nan 0.000 0.510 142 A N 1.227 124.053 122.820 0.008 0.000 2.479 142 A HA 0.649 4.969 4.320 -0.000 0.000 0.296 142 A C -0.118 177.472 177.584 0.010 0.000 1.121 142 A CA -0.763 51.280 52.037 0.011 0.000 0.743 142 A CB 1.335 20.343 19.000 0.014 0.000 1.323 142 A HN 0.151 nan 8.150 nan 0.000 0.415 143 E N 0.457 120.664 120.200 0.011 0.000 2.373 143 E HA 0.358 4.708 4.350 -0.000 0.000 0.263 143 E C 0.363 176.967 176.600 0.007 0.000 1.073 143 E CA -0.198 56.208 56.400 0.010 0.000 0.894 143 E CB 1.303 31.013 29.700 0.017 0.000 1.008 143 E HN 0.693 nan 8.360 nan 0.000 0.420 144 V N 0.037 119.952 119.914 0.002 0.000 2.953 144 V HA 0.304 4.424 4.120 -0.000 0.000 0.304 144 V C 0.049 176.136 176.094 -0.013 0.000 1.073 144 V CA -0.993 61.298 62.300 -0.015 0.000 1.064 144 V CB 0.936 32.743 31.823 -0.027 0.000 1.047 144 V HN 0.456 nan 8.190 nan 0.000 0.478 145 L N 4.495 125.696 121.223 -0.036 0.000 2.257 145 L HA 0.618 4.958 4.340 -0.000 0.000 0.290 145 L C 0.591 177.450 176.870 -0.017 0.000 1.044 145 L CA 0.515 55.349 54.840 -0.009 0.000 0.810 145 L CB 0.937 42.992 42.059 -0.007 0.000 1.193 145 L HN 1.157 nan 8.230 nan 0.000 0.425 146 T N 1.336 115.919 114.554 0.048 0.000 2.874 146 T HA 0.153 4.503 4.350 -0.000 0.000 0.281 146 T C 0.913 175.728 174.700 0.192 0.000 0.994 146 T CA -0.086 62.071 62.100 0.095 0.000 1.015 146 T CB 0.500 69.441 68.868 0.122 0.000 1.028 146 T HN 0.558 nan 8.240 nan 0.000 0.523 147 Y N 1.445 121.819 120.300 0.122 0.000 2.224 147 Y HA 0.058 4.608 4.550 -0.000 0.000 0.289 147 Y C 2.608 178.652 175.900 0.239 0.000 1.146 147 Y CA 1.651 59.861 58.100 0.184 0.000 1.182 147 Y CB -1.028 37.542 38.460 0.184 0.000 0.983 147 Y HN 0.812 nan 8.280 nan 0.000 0.524 148 A N -0.059 122.855 122.820 0.157 0.000 1.930 148 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 148 A C 1.976 179.589 177.584 0.048 0.000 1.175 148 A CA 1.833 53.893 52.037 0.038 0.000 0.627 148 A CB -0.754 18.311 19.000 0.107 0.000 0.815 148 A HN 0.491 nan 8.150 nan 0.000 0.443 149 D N -1.466 118.988 120.400 0.091 0.000 2.097 149 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 149 D C 1.689 178.032 176.300 0.071 0.000 0.989 149 D CA 1.668 55.712 54.000 0.073 0.000 0.827 149 D CB -0.516 40.334 40.800 0.084 0.000 0.966 149 D HN 0.587 nan 8.370 nan 0.000 0.456 150 Y N 1.144 121.440 120.300 -0.006 0.000 2.128 150 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 150 Y C 2.366 178.230 175.900 -0.060 0.000 1.154 150 Y CA 1.936 60.024 58.100 -0.020 0.000 1.149 150 Y CB -0.598 37.876 38.460 0.023 0.000 0.976 150 Y HN 0.069 nan 8.280 nan 0.000 0.505 151 H N -0.844 118.031 119.070 -0.324 0.000 2.387 151 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 151 H C 1.969 177.118 175.328 -0.297 0.000 1.090 151 H CA 1.927 57.732 56.048 -0.406 0.000 1.332 151 H CB -0.360 29.186 29.762 -0.361 0.000 1.386 151 H HN 0.294 nan 8.280 nan 0.000 0.516 152 L N -0.323 120.847 121.223 -0.089 0.000 1.988 152 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 152 L C 2.389 179.182 176.870 -0.129 0.000 1.071 152 L CA 1.699 56.488 54.840 -0.085 0.000 0.744 152 L CB -0.813 41.225 42.059 -0.036 0.000 0.893 152 L HN 0.330 nan 8.230 nan 0.000 0.433 153 M N -0.981 118.541 119.600 -0.130 0.000 2.108 153 M HA -0.282 4.198 4.480 -0.000 0.000 0.261 153 M C 2.280 178.461 176.300 -0.199 0.000 1.066 153 M CA 1.617 56.840 55.300 -0.129 0.000 1.107 153 M CB -0.501 32.049 32.600 -0.084 0.000 1.356 153 M HN 0.182 nan 8.290 nan 0.000 0.406 154 K N 1.151 121.338 120.400 -0.356 0.000 2.113 154 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 154 K C 0.797 177.241 176.600 -0.260 0.000 1.047 154 K CA 1.413 57.456 56.287 -0.408 0.000 0.928 154 K CB 0.044 32.117 32.500 -0.712 0.000 0.716 154 K HN 0.276 nan 8.250 nan 0.000 0.446 155 K N -0.049 120.215 120.400 -0.227 0.000 2.708 155 K HA 0.092 4.412 4.320 -0.000 0.000 0.219 155 K C 0.200 176.735 176.600 -0.108 0.000 1.068 155 K CA 0.360 56.556 56.287 -0.153 0.000 1.212 155 K CB 0.464 32.880 32.500 -0.140 0.000 0.978 155 K HN 0.427 nan 8.250 nan 0.000 0.475 156 G N 2.208 110.945 108.800 -0.105 0.000 2.361 156 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.294 156 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.294 156 G C -0.273 174.591 174.900 -0.060 0.000 1.004 156 G CA 0.710 45.766 45.100 -0.073 0.000 0.870 156 G HN 0.341 nan 8.290 nan 0.000 0.510 157 K N -0.032 120.329 120.400 -0.065 0.000 2.221 157 K HA 0.574 4.894 4.320 -0.000 0.000 0.243 157 K C 0.798 177.376 176.600 -0.036 0.000 0.968 157 K CA -0.193 56.066 56.287 -0.047 0.000 0.846 157 K CB 1.181 33.652 32.500 -0.047 0.000 1.141 157 K HN 0.254 nan 8.250 nan 0.000 0.434 158 T N 0.144 114.685 114.554 -0.023 0.000 2.916 158 T HA 0.188 4.538 4.350 -0.000 0.000 0.303 158 T C -2.360 172.338 174.700 -0.003 0.000 1.025 158 T CA -1.414 60.679 62.100 -0.012 0.000 1.142 158 T CB 0.392 69.256 68.868 -0.006 0.000 0.947 158 T HN 0.170 nan 8.240 nan 0.000 0.544 159 P HA 0.217 nan 4.420 nan 0.000 0.272 159 P C 0.913 178.234 177.300 0.035 0.000 1.223 159 P CA -0.749 62.364 63.100 0.022 0.000 0.784 159 P CB 0.582 32.299 31.700 0.029 0.000 0.923 160 R N 0.929 121.458 120.500 0.047 0.000 2.115 160 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 160 R C 1.696 178.044 176.300 0.081 0.000 1.111 160 R CA 1.683 57.819 56.100 0.060 0.000 0.976 160 R CB -0.767 29.575 30.300 0.069 0.000 0.870 160 R HN 0.437 nan 8.270 nan 0.000 0.445 161 T N -0.786 113.818 114.554 0.083 0.000 3.139 161 T HA -0.005 4.345 4.350 -0.000 0.000 0.267 161 T C 0.878 175.636 174.700 0.097 0.000 1.164 161 T CA 1.099 63.258 62.100 0.098 0.000 1.075 161 T CB -0.075 68.840 68.868 0.077 0.000 0.904 161 T HN 0.434 nan 8.240 nan 0.000 0.540 162 A N -0.437 122.430 122.820 0.078 0.000 2.474 162 A HA 0.276 4.596 4.320 -0.000 0.000 0.221 162 A C 2.050 179.668 177.584 0.057 0.000 1.298 162 A CA 0.646 52.722 52.037 0.065 0.000 1.008 162 A CB 0.064 19.087 19.000 0.039 0.000 1.217 162 A HN 0.557 nan 8.150 nan 0.000 0.553 163 T N -2.811 111.777 114.554 0.057 0.000 3.037 163 T HA 0.325 4.675 4.350 -0.000 0.000 0.251 163 T C 0.348 175.079 174.700 0.053 0.000 1.079 163 T CA 0.328 62.452 62.100 0.041 0.000 1.067 163 T CB -0.096 68.788 68.868 0.027 0.000 0.948 163 T HN -0.024 nan 8.240 nan 0.000 0.496 164 V N 2.071 122.033 119.914 0.081 0.000 2.472 164 V HA 0.559 4.679 4.120 -0.000 0.000 0.290 164 V C -0.989 175.190 176.094 0.142 0.000 1.037 164 V CA -1.148 61.186 62.300 0.058 0.000 0.908 164 V CB 1.089 32.948 31.823 0.059 0.000 0.985 164 V HN 0.480 nan 8.190 nan 0.000 0.454 165 Y N 4.869 125.095 120.300 -0.123 0.000 2.425 165 Y HA 0.695 5.245 4.550 -0.000 0.000 0.344 165 Y C -1.317 174.453 175.900 -0.216 0.000 0.969 165 Y CA -2.012 56.055 58.100 -0.056 0.000 1.052 165 Y CB 1.692 40.132 38.460 -0.033 0.000 1.215 165 Y HN 0.492 nan 8.280 nan 0.000 0.451 166 F N 4.129 123.805 119.950 -0.456 0.000 2.427 166 F HA 0.359 4.886 4.527 0.000 0.000 0.346 166 F C 0.083 175.422 175.800 -0.769 0.000 1.120 166 F CA -0.743 56.974 58.000 -0.472 0.000 1.033 166 F CB 1.564 40.447 39.000 -0.194 0.000 1.126 166 F HN 0.493 nan 8.300 nan 0.000 0.462 167 E N 2.683 122.608 120.200 -0.458 0.000 2.115 167 E HA 0.336 4.686 4.350 -0.000 0.000 0.282 167 E C -0.320 176.221 176.600 -0.100 0.000 0.987 167 E CA -0.474 55.727 56.400 -0.332 0.000 0.797 167 E CB 0.840 30.395 29.700 -0.241 0.000 1.086 167 E HN 0.707 nan 8.360 nan 0.000 0.397 168 S N 0.000 115.671 115.700 -0.049 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 168 S CB 0.000 63.207 63.200 0.012 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517