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 3mgw_1_A DATA FIRST_RESID 5 DATA SEQUENCE HHDITKVDTS GASEITARQD KLTLQGVDAS HKLAEHDLVR MNKYKELITR DATA SEQUENCE VGQKHGLDPA IIAGIISRES RAGSALDHGW GDHGKGFGLM QVDKRYHKIV DATA SEQUENCE GAWDSEKHIS QGTEILIEFI RRIQAKFPVW PKEHQLKGGI SAYNAGDKNV DATA SEQUENCE RTYERMDVGT TGGDYSNDVV ARSQWFKSQG Y 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.373 175.328 0.075 0.000 0.993 5 H CA 0.000 56.083 56.048 0.058 0.000 1.023 5 H CB 0.000 29.791 29.762 0.049 0.000 1.292 6 H N 1.301 120.426 119.070 0.092 0.000 2.803 6 H HA 0.226 4.775 4.556 -0.011 0.000 0.330 6 H C -0.420 174.961 175.328 0.089 0.000 1.057 6 H CA 0.145 56.237 56.048 0.073 0.000 1.458 6 H CB 0.703 30.494 29.762 0.049 0.000 1.470 6 H HN 0.461 nan 8.280 nan 0.000 0.560 7 D N 5.184 125.714 120.400 0.217 0.000 2.460 7 D HA 0.013 4.647 4.640 -0.009 0.000 0.232 7 D C 1.064 177.486 176.300 0.203 0.000 1.079 7 D CA -0.604 53.499 54.000 0.172 0.000 0.864 7 D CB 0.240 41.093 40.800 0.089 0.000 1.048 7 D HN 0.685 nan 8.370 nan 0.000 0.523 8 I N 1.307 121.992 120.570 0.192 0.000 3.001 8 I HA -0.058 4.107 4.170 -0.009 0.000 0.268 8 I C 1.663 177.853 176.117 0.122 0.000 1.267 8 I CA 0.978 62.378 61.300 0.166 0.000 1.472 8 I CB -0.517 37.550 38.000 0.110 0.000 1.089 8 I HN 0.303 nan 8.210 nan 0.000 0.468 9 T N -0.786 113.827 114.554 0.100 0.000 2.929 9 T HA -0.101 4.243 4.350 -0.009 0.000 0.271 9 T C 1.643 176.389 174.700 0.077 0.000 1.085 9 T CA 1.219 63.366 62.100 0.077 0.000 1.125 9 T CB -0.420 68.481 68.868 0.056 0.000 0.874 9 T HN 0.505 nan 8.240 nan 0.000 0.494 10 K N 0.718 121.171 120.400 0.087 0.000 2.432 10 K HA 0.199 4.513 4.320 -0.009 0.000 0.196 10 K C 0.216 176.879 176.600 0.106 0.000 1.038 10 K CA -0.056 56.278 56.287 0.078 0.000 0.986 10 K CB 0.114 32.649 32.500 0.057 0.000 0.782 10 K HN 0.275 nan 8.250 nan 0.000 0.485 11 V N 3.510 123.500 119.914 0.126 0.000 2.521 11 V HA -0.042 4.072 4.120 -0.009 0.000 0.286 11 V C 0.102 176.248 176.094 0.087 0.000 1.034 11 V CA -0.208 62.171 62.300 0.131 0.000 1.045 11 V CB 0.474 32.375 31.823 0.130 0.000 0.974 11 V HN 0.195 nan 8.190 nan 0.000 0.480 12 D N 3.149 123.596 120.400 0.077 0.000 2.382 12 D HA 0.349 4.984 4.640 -0.009 0.000 0.245 12 D C 0.187 176.480 176.300 -0.011 0.000 1.120 12 D CA 0.317 54.338 54.000 0.036 0.000 0.890 12 D CB 1.704 42.530 40.800 0.043 0.000 1.201 12 D HN 0.631 nan 8.370 nan 0.000 0.433 13 T N -1.414 113.126 114.554 -0.022 0.000 2.982 13 T HA 0.258 4.603 4.350 -0.009 0.000 0.321 13 T C 0.064 174.726 174.700 -0.064 0.000 1.229 13 T CA -0.731 61.338 62.100 -0.051 0.000 1.044 13 T CB 1.029 69.879 68.868 -0.030 0.000 1.184 13 T HN 0.218 nan 8.240 nan 0.000 0.477 14 S N 2.177 117.826 115.700 -0.085 0.000 2.568 14 S HA 0.567 5.032 4.470 -0.009 0.000 0.232 14 S C 1.405 175.945 174.600 -0.100 0.000 0.975 14 S CA 0.310 58.458 58.200 -0.087 0.000 0.949 14 S CB -0.399 62.750 63.200 -0.085 0.000 0.829 14 S HN 1.811 nan 8.310 nan 0.000 0.479 15 G N 1.872 110.609 108.800 -0.105 0.000 2.564 15 G HA2 0.016 3.970 3.960 -0.009 0.000 0.273 15 G HA3 0.016 3.970 3.960 -0.009 0.000 0.273 15 G C 0.174 175.009 174.900 -0.108 0.000 1.242 15 G CA -0.328 44.698 45.100 -0.124 0.000 0.951 15 G HN 1.478 nan 8.290 nan 0.000 0.564 16 A N -0.229 122.523 122.820 -0.113 0.000 2.322 16 A HA 0.773 5.088 4.320 -0.009 0.000 0.269 16 A C 1.008 178.548 177.584 -0.072 0.000 1.094 16 A CA 1.091 53.074 52.037 -0.090 0.000 0.807 16 A CB 0.476 19.419 19.000 -0.095 0.000 1.047 16 A HN 2.410 nan 8.150 nan 0.000 0.487 17 S N 0.758 116.427 115.700 -0.052 0.000 2.624 17 S HA 0.195 4.659 4.470 -0.009 0.000 0.263 17 S C 0.683 175.260 174.600 -0.038 0.000 1.287 17 S CA 0.102 58.278 58.200 -0.040 0.000 0.990 17 S CB 0.509 63.695 63.200 -0.024 0.000 0.950 17 S HN 0.710 nan 8.310 nan 0.000 0.561 18 E N 0.460 120.641 120.200 -0.031 0.000 2.038 18 E HA -0.165 4.180 4.350 -0.009 0.000 0.195 18 E C 1.888 178.476 176.600 -0.020 0.000 1.000 18 E CA 1.614 57.998 56.400 -0.027 0.000 0.803 18 E CB -0.551 29.136 29.700 -0.022 0.000 0.750 18 E HN 0.665 nan 8.360 nan 0.000 0.448 19 I N 1.171 121.733 120.570 -0.013 0.000 2.145 19 I HA -0.345 3.819 4.170 -0.009 0.000 0.244 19 I C 2.545 178.659 176.117 -0.005 0.000 1.075 19 I CA 1.561 62.858 61.300 -0.004 0.000 1.332 19 I CB -0.597 37.405 38.000 0.004 0.000 1.033 19 I HN 0.127 nan 8.210 nan 0.000 0.410 20 T N 0.465 115.013 114.554 -0.010 0.000 2.777 20 T HA -0.098 4.246 4.350 -0.009 0.000 0.266 20 T C 2.051 176.737 174.700 -0.024 0.000 1.040 20 T CA 1.334 63.426 62.100 -0.014 0.000 1.141 20 T CB -0.325 68.529 68.868 -0.022 0.000 0.868 20 T HN 0.496 nan 8.240 nan 0.000 0.444 21 A N 1.327 124.126 122.820 -0.035 0.000 1.940 21 A HA -0.145 4.169 4.320 -0.009 0.000 0.219 21 A C 1.628 179.196 177.584 -0.027 0.000 1.176 21 A CA 1.877 53.888 52.037 -0.044 0.000 0.631 21 A CB -0.471 18.498 19.000 -0.051 0.000 0.814 21 A HN 0.594 nan 8.150 nan 0.000 0.446 22 R N -2.528 117.968 120.500 -0.006 0.000 4.021 22 R HA -0.330 4.004 4.340 -0.009 0.000 0.392 22 R C 1.502 177.803 176.300 0.001 0.000 1.156 22 R CA 2.014 58.113 56.100 -0.002 0.000 1.328 22 R CB -1.304 28.994 30.300 -0.003 0.000 1.863 22 R HN 0.786 nan 8.270 nan 0.000 0.569 23 Q N -0.952 118.848 119.800 0.000 0.000 2.570 23 Q HA 0.031 4.366 4.340 -0.009 0.000 0.222 23 Q C -0.121 175.887 176.000 0.013 0.000 0.769 23 Q CA 0.189 55.995 55.803 0.005 0.000 0.934 23 Q CB 0.888 29.628 28.738 0.002 0.000 1.309 23 Q HN 0.131 nan 8.270 nan 0.000 0.565 24 D N 0.691 121.103 120.400 0.021 0.000 2.501 24 D HA 0.180 4.815 4.640 -0.009 0.000 0.226 24 D C -1.032 175.289 176.300 0.035 0.000 1.198 24 D CA -0.013 54.017 54.000 0.050 0.000 0.830 24 D CB 0.581 41.463 40.800 0.136 0.000 1.014 24 D HN 0.141 nan 8.370 nan 0.000 0.496 25 K N 0.340 120.748 120.400 0.012 0.000 3.653 25 K HA -0.182 4.133 4.320 -0.009 0.000 0.275 25 K C -0.629 175.974 176.600 0.004 0.000 0.962 25 K CA 0.398 56.688 56.287 0.005 0.000 0.773 25 K CB -1.369 31.133 32.500 0.004 0.000 1.463 25 K HN 0.292 nan 8.250 nan 0.000 0.450 26 L N 0.057 121.276 121.223 -0.007 0.000 2.325 26 L HA 0.311 4.646 4.340 -0.009 0.000 0.278 26 L C 1.821 178.676 176.870 -0.024 0.000 1.023 26 L CA -0.575 54.255 54.840 -0.018 0.000 0.811 26 L CB 1.544 43.578 42.059 -0.041 0.000 1.249 26 L HN 0.361 nan 8.230 nan 0.000 0.431 27 T N -1.294 113.246 114.554 -0.025 0.000 3.057 27 T HA 0.232 4.577 4.350 -0.009 0.000 0.254 27 T C 0.707 175.386 174.700 -0.035 0.000 1.094 27 T CA -0.120 61.965 62.100 -0.025 0.000 1.088 27 T CB -0.145 68.711 68.868 -0.019 0.000 0.934 27 T HN 0.239 nan 8.240 nan 0.000 0.497 28 L N 1.802 122.997 121.223 -0.047 0.000 2.461 28 L HA 0.291 4.626 4.340 -0.009 0.000 0.272 28 L C 0.392 177.220 176.870 -0.068 0.000 1.197 28 L CA -0.294 54.509 54.840 -0.062 0.000 0.836 28 L CB 0.220 42.231 42.059 -0.081 0.000 1.105 28 L HN 0.231 nan 8.230 nan 0.000 0.477 29 Q N 0.702 120.458 119.800 -0.073 0.000 2.297 29 Q HA 0.561 4.896 4.340 -0.009 0.000 0.268 29 Q C 0.649 176.588 176.000 -0.102 0.000 1.045 29 Q CA -0.191 55.566 55.803 -0.075 0.000 0.861 29 Q CB 1.858 30.559 28.738 -0.060 0.000 1.344 29 Q HN 0.803 nan 8.270 nan 0.000 0.452 30 G N -0.009 108.730 108.800 -0.101 0.000 2.634 30 G HA2 -0.362 3.592 3.960 -0.009 0.000 0.309 30 G HA3 -0.362 3.592 3.960 -0.009 0.000 0.309 30 G C 0.853 175.646 174.900 -0.178 0.000 1.265 30 G CA 0.269 45.296 45.100 -0.121 0.000 0.998 30 G HN 0.482 nan 8.290 nan 0.000 0.551 31 V N 1.174 120.957 119.914 -0.218 0.000 2.469 31 V HA -0.144 3.970 4.120 -0.009 0.000 0.251 31 V C 2.628 178.389 176.094 -0.554 0.000 1.064 31 V CA 2.939 65.009 62.300 -0.383 0.000 1.066 31 V CB -0.708 30.896 31.823 -0.366 0.000 0.667 31 V HN 0.646 nan 8.190 nan 0.000 0.461 32 D N 0.460 120.659 120.400 -0.336 0.000 2.117 32 D HA -0.132 4.503 4.640 -0.009 0.000 0.197 32 D C 2.231 178.399 176.300 -0.220 0.000 0.987 32 D CA 1.663 55.518 54.000 -0.242 0.000 0.829 32 D CB -0.295 40.425 40.800 -0.133 0.000 0.961 32 D HN 0.461 nan 8.370 nan 0.000 0.460 33 A N 0.500 123.200 122.820 -0.200 0.000 1.873 33 A HA -0.136 4.179 4.320 -0.009 0.000 0.215 33 A C 2.437 179.893 177.584 -0.214 0.000 1.186 33 A CA 1.818 53.746 52.037 -0.181 0.000 0.616 33 A CB -0.607 18.313 19.000 -0.134 0.000 0.823 33 A HN 0.165 nan 8.150 nan 0.000 0.442 34 S N -0.586 114.983 115.700 -0.218 0.000 2.370 34 S HA -0.218 4.247 4.470 -0.009 0.000 0.226 34 S C 1.727 176.194 174.600 -0.221 0.000 1.033 34 S CA 1.603 59.686 58.200 -0.193 0.000 1.011 34 S CB -0.705 62.405 63.200 -0.151 0.000 0.852 34 S HN 0.792 nan 8.310 nan 0.000 0.457 35 H N 0.355 119.214 119.070 -0.353 0.000 2.387 35 H HA -0.038 4.512 4.556 -0.010 0.000 0.299 35 H C 2.344 177.138 175.328 -0.890 0.000 1.090 35 H CA 1.245 56.919 56.048 -0.624 0.000 1.332 35 H CB 0.033 29.597 29.762 -0.329 0.000 1.386 35 H HN 0.143 nan 8.280 nan 0.000 0.516 36 K N 1.177 121.290 120.400 -0.478 0.000 2.025 36 K HA -0.069 4.246 4.320 -0.009 0.000 0.207 36 K C 2.078 178.219 176.600 -0.765 0.000 1.049 36 K CA 0.731 56.646 56.287 -0.619 0.000 0.933 36 K CB -0.284 31.942 32.500 -0.457 0.000 0.714 36 K HN 0.154 nan 8.250 nan 0.000 0.438 37 L N -0.017 120.911 121.223 -0.492 0.000 2.042 37 L HA -0.220 4.114 4.340 -0.009 0.000 0.210 37 L C 2.416 179.088 176.870 -0.329 0.000 1.076 37 L CA 1.561 56.207 54.840 -0.323 0.000 0.749 37 L CB -0.662 41.288 42.059 -0.180 0.000 0.893 37 L HN 0.232 nan 8.230 nan 0.000 0.432 38 A N -0.216 122.300 122.820 -0.508 0.000 1.877 38 A HA -0.282 4.032 4.320 -0.009 0.000 0.216 38 A C 2.293 179.398 177.584 -0.799 0.000 1.186 38 A CA 1.957 53.604 52.037 -0.650 0.000 0.620 38 A CB -0.630 17.738 19.000 -1.053 0.000 0.822 38 A HN 0.499 nan 8.150 nan 0.000 0.443 39 E N -0.665 118.767 120.200 -1.280 0.000 2.085 39 E HA -0.276 4.069 4.350 -0.009 0.000 0.194 39 E C 1.707 178.191 176.600 -0.194 0.000 0.994 39 E CA 1.463 57.290 56.400 -0.955 0.000 0.801 39 E CB -0.341 28.855 29.700 -0.840 0.000 0.743 39 E HN 0.858 nan 8.360 nan 0.000 0.453 40 H N -0.787 118.147 119.070 -0.227 0.000 2.489 40 H HA -0.078 4.472 4.556 -0.009 0.000 0.293 40 H C 0.879 176.207 175.328 -0.000 0.000 1.066 40 H CA 0.752 56.750 56.048 -0.084 0.000 1.305 40 H CB 0.293 30.004 29.762 -0.085 0.000 1.386 40 H HN 0.196 nan 8.280 nan 0.000 0.551 41 D N -0.056 120.435 120.400 0.152 0.000 2.369 41 D HA -0.032 4.603 4.640 -0.009 0.000 0.211 41 D C 1.858 178.331 176.300 0.288 0.000 1.077 41 D CA -0.053 54.073 54.000 0.210 0.000 0.842 41 D CB 0.285 41.227 40.800 0.237 0.000 0.947 41 D HN 0.204 nan 8.370 nan 0.000 0.509 42 L N 0.656 122.083 121.223 0.338 0.000 2.042 42 L HA -0.140 4.195 4.340 -0.009 0.000 0.210 42 L C 2.024 179.074 176.870 0.300 0.000 1.076 42 L CA 1.484 56.602 54.840 0.462 0.000 0.749 42 L CB -0.457 41.922 42.059 0.533 0.000 0.893 42 L HN -0.147 nan 8.230 nan 0.000 0.432 43 V N -0.048 119.990 119.914 0.207 0.000 2.295 43 V HA -0.271 3.843 4.120 -0.009 0.000 0.246 43 V C 2.755 178.904 176.094 0.092 0.000 1.049 43 V CA 2.052 64.431 62.300 0.133 0.000 1.024 43 V CB -0.607 31.274 31.823 0.097 0.000 0.648 43 V HN 0.459 nan 8.190 nan 0.000 0.447 44 R N -0.976 119.590 120.500 0.110 0.000 2.081 44 R HA -0.177 4.158 4.340 -0.009 0.000 0.235 44 R C 2.265 178.620 176.300 0.091 0.000 1.131 44 R CA 1.797 57.955 56.100 0.096 0.000 0.960 44 R CB -0.485 29.919 30.300 0.172 0.000 0.856 44 R HN 0.373 nan 8.270 nan 0.000 0.436 45 M N 1.563 121.265 119.600 0.169 0.000 2.106 45 M HA -0.163 4.312 4.480 -0.009 0.000 0.259 45 M C 1.408 177.809 176.300 0.168 0.000 1.068 45 M CA 1.668 57.073 55.300 0.176 0.000 1.100 45 M CB -0.355 32.231 32.600 -0.024 0.000 1.351 45 M HN -0.008 nan 8.290 nan 0.000 0.404 46 N N 0.159 118.951 118.700 0.153 0.000 2.272 46 N HA -0.209 4.525 4.740 -0.009 0.000 0.185 46 N C 1.555 177.009 175.510 -0.093 0.000 1.014 46 N CA 1.173 54.274 53.050 0.085 0.000 0.870 46 N CB -0.486 38.048 38.487 0.078 0.000 0.975 46 N HN 0.512 nan 8.380 nan 0.000 0.433 47 K N -0.178 120.051 120.400 -0.285 0.000 2.209 47 K HA -0.133 4.181 4.320 -0.009 0.000 0.204 47 K C 0.521 176.787 176.600 -0.557 0.000 1.048 47 K CA 1.166 57.141 56.287 -0.520 0.000 0.940 47 K CB 0.017 32.014 32.500 -0.839 0.000 0.729 47 K HN 0.246 nan 8.250 nan 0.000 0.451 48 Y N -0.183 120.116 120.300 -0.002 0.000 2.467 48 Y HA 0.194 4.739 4.550 -0.009 0.000 0.250 48 Y C 1.667 177.569 175.900 0.003 0.000 1.155 48 Y CA -0.265 57.820 58.100 -0.024 0.000 1.249 48 Y CB 0.160 38.593 38.460 -0.046 0.000 1.146 48 Y HN -0.048 nan 8.280 nan 0.000 0.524 49 K N 1.570 122.028 120.400 0.097 0.000 2.103 49 K HA -0.266 4.048 4.320 -0.009 0.000 0.207 49 K C 2.065 178.653 176.600 -0.020 0.000 1.048 49 K CA 1.932 58.242 56.287 0.039 0.000 0.930 49 K CB -0.004 32.398 32.500 -0.163 0.000 0.716 49 K HN 0.437 nan 8.250 nan 0.000 0.444 50 E N 0.582 120.766 120.200 -0.026 0.000 2.077 50 E HA -0.202 4.143 4.350 -0.009 0.000 0.193 50 E C 1.978 178.579 176.600 0.003 0.000 0.989 50 E CA 1.236 57.619 56.400 -0.027 0.000 0.800 50 E CB -0.045 29.638 29.700 -0.029 0.000 0.746 50 E HN 0.385 nan 8.360 nan 0.000 0.452 51 L N 0.415 121.657 121.223 0.032 0.000 2.072 51 L HA -0.112 4.223 4.340 -0.009 0.000 0.205 51 L C 2.638 179.529 176.870 0.036 0.000 1.079 51 L CA 0.651 55.513 54.840 0.036 0.000 0.752 51 L CB -0.423 41.665 42.059 0.049 0.000 0.906 51 L HN 0.176 nan 8.230 nan 0.000 0.436 52 I N -0.037 120.567 120.570 0.057 0.000 2.163 52 I HA -0.288 3.876 4.170 -0.009 0.000 0.243 52 I C 2.577 178.721 176.117 0.046 0.000 1.085 52 I CA 1.654 62.987 61.300 0.055 0.000 1.347 52 I CB -0.527 37.540 38.000 0.112 0.000 1.044 52 I HN 0.266 nan 8.210 nan 0.000 0.408 53 T N -0.021 114.553 114.554 0.032 0.000 2.708 53 T HA -0.231 4.113 4.350 -0.009 0.000 0.266 53 T C 2.002 176.711 174.700 0.015 0.000 1.037 53 T CA 1.576 63.684 62.100 0.013 0.000 1.146 53 T CB -0.286 68.566 68.868 -0.028 0.000 0.865 53 T HN 0.229 nan 8.240 nan 0.000 0.435 54 R N 0.655 121.162 120.500 0.012 0.000 2.081 54 R HA -0.051 4.283 4.340 -0.009 0.000 0.235 54 R C 2.259 178.578 176.300 0.032 0.000 1.131 54 R CA 1.148 57.255 56.100 0.012 0.000 0.960 54 R CB -0.758 29.547 30.300 0.008 0.000 0.856 54 R HN 0.221 nan 8.270 nan 0.000 0.436 55 V N 0.035 119.981 119.914 0.054 0.000 2.358 55 V HA -0.120 3.994 4.120 -0.009 0.000 0.246 55 V C 2.300 178.491 176.094 0.162 0.000 1.047 55 V CA 2.046 64.421 62.300 0.125 0.000 1.035 55 V CB -0.968 30.901 31.823 0.077 0.000 0.658 55 V HN 0.678 nan 8.190 nan 0.000 0.452 56 G N -1.050 107.797 108.800 0.079 0.000 2.440 56 G HA2 -0.276 3.678 3.960 -0.009 0.000 0.218 56 G HA3 -0.276 3.678 3.960 -0.009 0.000 0.218 56 G C 1.508 176.442 174.900 0.057 0.000 1.154 56 G CA 0.831 45.968 45.100 0.063 0.000 0.767 56 G HN 0.554 nan 8.290 nan 0.000 0.552 57 Q N -0.104 119.715 119.800 0.032 0.000 2.083 57 Q HA 0.014 4.348 4.340 -0.009 0.000 0.198 57 Q C 2.576 178.566 176.000 -0.017 0.000 0.969 57 Q CA 0.968 56.773 55.803 0.004 0.000 0.838 57 Q CB -0.100 28.635 28.738 -0.006 0.000 0.900 57 Q HN 0.396 nan 8.270 nan 0.000 0.436 58 K N -0.228 120.151 120.400 -0.035 0.000 2.147 58 K HA -0.110 4.205 4.320 -0.009 0.000 0.205 58 K C 1.582 178.025 176.600 -0.262 0.000 1.049 58 K CA 0.908 57.104 56.287 -0.153 0.000 0.936 58 K CB 0.083 32.460 32.500 -0.205 0.000 0.722 58 K HN 0.335 nan 8.250 nan 0.000 0.446 59 H N -1.267 117.794 119.070 -0.015 0.000 2.622 59 H HA 0.118 4.667 4.556 -0.012 0.000 0.269 59 H C 0.788 176.109 175.328 -0.012 0.000 0.977 59 H CA 0.745 56.785 56.048 -0.012 0.000 1.179 59 H CB 1.063 30.816 29.762 -0.015 0.000 1.458 59 H HN 0.365 nan 8.280 nan 0.000 0.531 60 G N 1.647 110.489 108.800 0.070 0.000 2.256 60 G HA2 -0.240 3.714 3.960 -0.009 0.000 0.272 60 G HA3 -0.240 3.714 3.960 -0.009 0.000 0.272 60 G C -0.439 174.476 174.900 0.025 0.000 1.076 60 G CA 0.331 45.450 45.100 0.031 0.000 0.882 60 G HN 0.275 nan 8.290 nan 0.000 0.497 61 L N 0.100 121.339 121.223 0.027 0.000 2.386 61 L HA 0.661 4.995 4.340 -0.009 0.000 0.271 61 L C -0.030 176.831 176.870 -0.015 0.000 0.993 61 L CA -1.242 53.591 54.840 -0.012 0.000 0.819 61 L CB 1.713 43.767 42.059 -0.008 0.000 1.294 61 L HN 0.163 nan 8.230 nan 0.000 0.414 62 D N 5.549 125.925 120.400 -0.040 0.000 2.520 62 D HA 0.014 4.648 4.640 -0.009 0.000 0.243 62 D C -1.757 174.555 176.300 0.019 0.000 1.160 62 D CA -0.757 53.241 54.000 -0.004 0.000 0.877 62 D CB 1.772 42.567 40.800 -0.008 0.000 1.150 62 D HN 0.421 nan 8.370 nan 0.000 0.494 63 P HA -0.140 nan 4.420 nan 0.000 0.217 63 P C 0.891 178.251 177.300 0.100 0.000 1.148 63 P CA 1.324 64.471 63.100 0.078 0.000 0.828 63 P CB 0.186 31.949 31.700 0.104 0.000 0.783 64 A N -0.700 122.194 122.820 0.124 0.000 1.969 64 A HA -0.156 4.158 4.320 -0.009 0.000 0.218 64 A C 2.099 179.713 177.584 0.050 0.000 1.169 64 A CA 1.191 53.301 52.037 0.123 0.000 0.635 64 A CB -1.304 17.801 19.000 0.175 0.000 0.810 64 A HN 0.064 nan 8.150 nan 0.000 0.445 65 I N -0.122 120.461 120.570 0.021 0.000 2.252 65 I HA -0.199 3.966 4.170 -0.009 0.000 0.245 65 I C 2.374 178.452 176.117 -0.064 0.000 1.102 65 I CA 1.209 62.501 61.300 -0.013 0.000 1.385 65 I CB -0.997 36.984 38.000 -0.032 0.000 1.064 65 I HN 0.312 nan 8.210 nan 0.000 0.414 66 I N 1.210 121.736 120.570 -0.074 0.000 2.208 66 I HA -0.292 3.873 4.170 -0.009 0.000 0.245 66 I C 2.794 178.819 176.117 -0.154 0.000 1.097 66 I CA 1.482 62.715 61.300 -0.112 0.000 1.363 66 I CB -0.473 37.477 38.000 -0.084 0.000 1.051 66 I HN 0.128 nan 8.210 nan 0.000 0.413 67 A N 0.905 123.594 122.820 -0.218 0.000 1.933 67 A HA -0.127 4.187 4.320 -0.009 0.000 0.218 67 A C 2.446 179.812 177.584 -0.362 0.000 1.175 67 A CA 1.905 53.640 52.037 -0.503 0.000 0.628 67 A CB -1.414 16.937 19.000 -1.083 0.000 0.814 67 A HN 0.473 nan 8.150 nan 0.000 0.444 68 G N 0.031 108.786 108.800 -0.076 0.000 2.418 68 G HA2 -0.156 3.799 3.960 -0.009 0.000 0.217 68 G HA3 -0.156 3.799 3.960 -0.009 0.000 0.217 68 G C 1.452 176.336 174.900 -0.027 0.000 1.158 68 G CA 1.067 46.221 45.100 0.091 0.000 0.771 68 G HN 0.372 nan 8.290 nan 0.000 0.545 69 I N 1.008 121.523 120.570 -0.093 0.000 2.127 69 I HA -0.139 4.025 4.170 -0.009 0.000 0.241 69 I C 2.855 178.943 176.117 -0.047 0.000 1.075 69 I CA 1.163 62.400 61.300 -0.105 0.000 1.334 69 I CB -0.901 36.982 38.000 -0.196 0.000 1.040 69 I HN 0.176 nan 8.210 nan 0.000 0.405 70 I N 0.374 120.899 120.570 -0.076 0.000 2.208 70 I HA -0.337 3.827 4.170 -0.009 0.000 0.245 70 I C 2.869 178.980 176.117 -0.010 0.000 1.097 70 I CA 1.614 62.885 61.300 -0.048 0.000 1.363 70 I CB -0.403 37.535 38.000 -0.104 0.000 1.051 70 I HN 0.240 nan 8.210 nan 0.000 0.413 71 S N 0.723 116.419 115.700 -0.006 0.000 2.359 71 S HA -0.272 4.192 4.470 -0.009 0.000 0.224 71 S C 2.227 176.857 174.600 0.050 0.000 1.035 71 S CA 1.901 60.148 58.200 0.079 0.000 1.018 71 S CB -0.196 63.152 63.200 0.248 0.000 0.876 71 S HN 0.310 nan 8.310 nan 0.000 0.448 72 R N 1.286 121.793 120.500 0.013 0.000 2.066 72 R HA 0.024 4.358 4.340 -0.009 0.000 0.232 72 R C 2.215 178.551 176.300 0.060 0.000 1.131 72 R CA 2.015 58.105 56.100 -0.018 0.000 0.955 72 R CB -0.823 29.377 30.300 -0.166 0.000 0.851 72 R HN 0.360 nan 8.270 nan 0.000 0.432 73 E N -0.158 120.104 120.200 0.103 0.000 2.077 73 E HA -0.094 4.251 4.350 -0.009 0.000 0.193 73 E C 1.354 178.011 176.600 0.095 0.000 0.989 73 E CA 1.837 58.331 56.400 0.157 0.000 0.800 73 E CB -0.010 29.812 29.700 0.204 0.000 0.746 73 E HN 0.540 nan 8.360 nan 0.000 0.452 74 S N -1.292 114.445 115.700 0.062 0.000 2.817 74 S HA 0.143 4.608 4.470 -0.009 0.000 0.262 74 S C 0.194 174.816 174.600 0.036 0.000 1.051 74 S CA -0.518 57.701 58.200 0.033 0.000 1.185 74 S CB 0.570 63.783 63.200 0.021 0.000 1.152 74 S HN -0.005 nan 8.310 nan 0.000 0.653 75 R N 1.531 122.061 120.500 0.050 0.000 3.333 75 R HA -0.192 4.142 4.340 -0.009 0.000 0.256 75 R C 0.861 177.218 176.300 0.095 0.000 1.010 75 R CA 0.784 56.924 56.100 0.067 0.000 0.680 75 R CB -3.119 27.212 30.300 0.052 0.000 1.102 75 R HN 1.654 nan 8.270 nan 0.000 0.440 76 A N -2.018 120.859 122.820 0.095 0.000 2.783 76 A HA -0.137 4.178 4.320 -0.009 0.000 0.292 76 A C 1.651 179.373 177.584 0.229 0.000 1.495 76 A CA 2.227 54.352 52.037 0.147 0.000 0.787 76 A CB -1.646 17.474 19.000 0.200 0.000 1.017 76 A HN 2.134 nan 8.150 nan 0.000 0.516 77 G N -3.109 105.792 108.800 0.169 0.000 2.284 77 G HA2 -0.160 3.795 3.960 -0.009 0.000 0.216 77 G HA3 -0.160 3.795 3.960 -0.009 0.000 0.216 77 G C 1.364 176.276 174.900 0.021 0.000 1.009 77 G CA 0.909 46.128 45.100 0.198 0.000 0.625 77 G HN 1.578 nan 8.290 nan 0.000 0.501 78 S N 0.630 116.361 115.700 0.051 0.000 2.419 78 S HA 0.133 4.597 4.470 -0.009 0.000 0.235 78 S C 2.389 176.960 174.600 -0.049 0.000 1.019 78 S CA 1.962 60.163 58.200 0.002 0.000 0.982 78 S CB -0.177 63.039 63.200 0.027 0.000 0.789 78 S HN 1.532 nan 8.310 nan 0.000 0.490 79 A N 0.282 123.073 122.820 -0.047 0.000 2.275 79 A HA 0.416 4.730 4.320 -0.009 0.000 0.212 79 A C 0.600 178.124 177.584 -0.100 0.000 1.201 79 A CA -0.084 51.918 52.037 -0.059 0.000 0.843 79 A CB -0.075 18.910 19.000 -0.025 0.000 0.873 79 A HN 0.361 nan 8.150 nan 0.000 0.492 80 L N -0.425 120.698 121.223 -0.167 0.000 2.375 80 L HA 0.395 4.730 4.340 -0.009 0.000 0.268 80 L C -0.524 176.182 176.870 -0.274 0.000 1.058 80 L CA -0.820 53.880 54.840 -0.234 0.000 0.803 80 L CB 1.004 42.825 42.059 -0.398 0.000 1.212 80 L HN 0.041 nan 8.230 nan 0.000 0.451 81 D N 0.105 120.388 120.400 -0.196 0.000 2.454 81 D HA 0.231 4.866 4.640 -0.009 0.000 0.225 81 D C -0.202 176.007 176.300 -0.151 0.000 1.081 81 D CA -0.379 53.497 54.000 -0.207 0.000 0.864 81 D CB -0.042 40.733 40.800 -0.041 0.000 1.040 81 D HN 0.541 nan 8.370 nan 0.000 0.517 82 H N 2.332 121.251 119.070 -0.251 0.000 2.626 82 H HA -0.189 4.361 4.556 -0.010 0.000 0.317 82 H C 1.362 176.395 175.328 -0.491 0.000 1.140 82 H CA 1.036 56.894 56.048 -0.317 0.000 1.134 82 H CB -1.070 28.672 29.762 -0.033 0.000 1.486 82 H HN 0.733 nan 8.280 nan 0.000 0.417 83 G N -2.558 105.699 108.800 -0.906 0.000 2.213 83 G HA2 -0.280 3.674 3.960 -0.009 0.000 0.236 83 G HA3 -0.280 3.674 3.960 -0.009 0.000 0.236 83 G C 0.051 174.427 174.900 -0.875 0.000 0.991 83 G CA -0.019 44.433 45.100 -1.080 0.000 0.629 83 G HN 0.437 nan 8.290 nan 0.000 0.517 84 W N 0.780 121.968 121.300 -0.187 0.000 2.496 84 W HA 0.678 5.332 4.660 -0.010 0.000 0.327 84 W C 0.619 177.087 176.519 -0.086 0.000 1.086 84 W CA 0.129 57.446 57.345 -0.047 0.000 1.222 84 W CB 1.921 31.397 29.460 0.027 0.000 1.304 84 W HN 0.518 nan 8.180 nan 0.000 0.547 85 G N 0.626 109.542 108.800 0.193 0.000 2.866 85 G HA2 0.409 4.364 3.960 -0.009 0.000 0.289 85 G HA3 0.409 4.364 3.960 -0.009 0.000 0.289 85 G C -0.746 174.228 174.900 0.125 0.000 1.396 85 G CA -0.696 44.458 45.100 0.089 0.000 0.848 85 G HN 0.368 nan 8.290 nan 0.000 0.515 86 D N -0.790 119.643 120.400 0.055 0.000 2.699 86 D HA -0.191 4.443 4.640 -0.009 0.000 0.239 86 D C 0.417 176.827 176.300 0.184 0.000 1.136 86 D CA 1.409 55.478 54.000 0.115 0.000 0.668 86 D CB -1.695 39.203 40.800 0.163 0.000 1.060 86 D HN 0.899 nan 8.370 nan 0.000 0.429 87 H N -2.304 116.813 119.070 0.078 0.000 2.820 87 H HA -0.150 4.400 4.556 -0.010 0.000 0.295 87 H C 1.586 176.945 175.328 0.052 0.000 1.187 87 H CA 1.776 57.855 56.048 0.051 0.000 1.144 87 H CB -1.279 28.503 29.762 0.033 0.000 1.354 87 H HN 0.766 nan 8.280 nan 0.000 0.395 88 G N -1.073 107.825 108.800 0.164 0.000 2.199 88 G HA2 -0.415 3.540 3.960 -0.009 0.000 0.254 88 G HA3 -0.415 3.540 3.960 -0.009 0.000 0.254 88 G C 1.270 176.319 174.900 0.248 0.000 0.982 88 G CA 0.627 45.818 45.100 0.152 0.000 0.632 88 G HN 0.533 nan 8.290 nan 0.000 0.529 89 K N 0.459 121.001 120.400 0.238 0.000 2.148 89 K HA 0.163 4.477 4.320 -0.009 0.000 0.204 89 K C 1.610 178.411 176.600 0.335 0.000 1.050 89 K CA 0.850 57.278 56.287 0.234 0.000 0.942 89 K CB 0.000 32.609 32.500 0.181 0.000 0.724 89 K HN 0.460 nan 8.250 nan 0.000 0.446 90 G N 0.708 109.720 108.800 0.353 0.000 2.379 90 G HA2 0.415 4.370 3.960 -0.009 0.000 0.327 90 G HA3 0.415 4.370 3.960 -0.009 0.000 0.327 90 G C -1.566 173.522 174.900 0.313 0.000 1.145 90 G CA -0.500 44.786 45.100 0.310 0.000 0.905 90 G HN 0.033 nan 8.290 nan 0.000 0.466 91 F N 2.366 122.311 119.950 -0.008 0.000 2.458 91 F HA 0.687 5.207 4.527 -0.010 0.000 0.336 91 F C 0.584 176.170 175.800 -0.358 0.000 1.114 91 F CA 0.452 58.198 58.000 -0.424 0.000 0.987 91 F CB 1.574 40.273 39.000 -0.502 0.000 1.130 91 F HN 1.204 nan 8.300 nan 0.000 0.458 92 G N 4.826 112.839 108.800 -1.310 0.000 2.757 92 G HA2 -0.235 3.720 3.960 -0.009 0.000 0.638 92 G HA3 -0.235 3.720 3.960 -0.009 0.000 0.638 92 G C 0.418 175.052 174.900 -0.443 0.000 1.344 92 G CA -0.415 43.904 45.100 -1.302 0.000 0.855 92 G HN 0.912 nan 8.290 nan 0.000 0.537 93 L N -0.430 120.650 121.223 -0.239 0.000 2.089 93 L HA -0.130 4.204 4.340 -0.009 0.000 0.213 93 L C 2.923 179.864 176.870 0.118 0.000 1.079 93 L CA 2.352 57.183 54.840 -0.015 0.000 0.758 93 L CB -0.270 41.696 42.059 -0.155 0.000 0.891 93 L HN 0.622 nan 8.230 nan 0.000 0.433 94 M N -1.706 118.122 119.600 0.379 0.000 2.371 94 M HA 0.066 4.540 4.480 -0.009 0.000 0.246 94 M C -0.100 176.405 176.300 0.342 0.000 1.103 94 M CA 0.048 55.506 55.300 0.263 0.000 1.010 94 M CB 0.728 33.387 32.600 0.098 0.000 1.457 94 M HN 0.102 nan 8.290 nan 0.000 0.486 95 Q N 0.662 120.623 119.800 0.268 0.000 2.460 95 Q HA -0.126 4.208 4.340 -0.009 0.000 0.311 95 Q C -0.764 175.393 176.000 0.261 0.000 1.396 95 Q CA 0.388 56.319 55.803 0.214 0.000 0.838 95 Q CB -2.190 26.659 28.738 0.185 0.000 1.140 95 Q HN 0.295 nan 8.270 nan 0.000 0.415 96 V N 1.426 121.540 119.914 0.334 0.000 2.540 96 V HA -0.044 4.070 4.120 -0.009 0.000 0.297 96 V C 1.028 177.296 176.094 0.291 0.000 1.024 96 V CA 0.307 62.766 62.300 0.265 0.000 1.105 96 V CB 0.829 32.822 31.823 0.282 0.000 0.938 96 V HN 0.257 nan 8.190 nan 0.000 0.482 97 D N 4.617 125.194 120.400 0.295 0.000 2.344 97 D HA 0.036 4.670 4.640 -0.009 0.000 0.253 97 D C 1.089 177.602 176.300 0.355 0.000 1.255 97 D CA 0.027 54.231 54.000 0.339 0.000 0.894 97 D CB 0.762 41.798 40.800 0.393 0.000 1.067 97 D HN 0.628 nan 8.370 nan 0.000 0.492 98 K N 3.642 124.216 120.400 0.289 0.000 2.152 98 K HA -0.161 4.153 4.320 -0.009 0.000 0.206 98 K C 1.573 178.209 176.600 0.060 0.000 1.048 98 K CA 0.915 57.334 56.287 0.220 0.000 0.933 98 K CB 0.234 32.909 32.500 0.291 0.000 0.721 98 K HN 0.322 nan 8.250 nan 0.000 0.447 99 R N -0.961 119.493 120.500 -0.076 0.000 2.200 99 R HA -0.157 4.177 4.340 -0.009 0.000 0.234 99 R C 0.973 176.899 176.300 -0.623 0.000 1.127 99 R CA 1.516 57.370 56.100 -0.410 0.000 0.989 99 R CB -0.098 29.808 30.300 -0.656 0.000 0.869 99 R HN 0.385 nan 8.270 nan 0.000 0.459 100 Y N -2.256 118.021 120.300 -0.038 0.000 2.527 100 Y HA 0.260 4.805 4.550 -0.008 0.000 0.247 100 Y C -0.200 175.376 175.900 -0.539 0.000 1.138 100 Y CA -0.497 57.443 58.100 -0.267 0.000 1.228 100 Y CB 0.747 39.014 38.460 -0.322 0.000 1.252 100 Y HN 0.005 nan 8.280 nan 0.000 0.531 101 H N -0.628 118.522 119.070 0.133 0.000 2.894 101 H HA 0.258 4.807 4.556 -0.012 0.000 0.367 101 H C -0.865 174.502 175.328 0.064 0.000 1.144 101 H CA -1.395 54.712 56.048 0.099 0.000 1.180 101 H CB 1.401 31.232 29.762 0.115 0.000 1.758 101 H HN -0.206 nan 8.280 nan 0.000 0.541 102 K N 3.368 123.861 120.400 0.155 0.000 2.378 102 K HA 0.095 4.409 4.320 -0.009 0.000 0.288 102 K C -0.371 176.290 176.600 0.101 0.000 1.057 102 K CA -0.416 55.926 56.287 0.093 0.000 0.971 102 K CB 0.261 32.797 32.500 0.060 0.000 0.975 102 K HN 0.457 nan 8.250 nan 0.000 0.475 103 I N 5.640 126.244 120.570 0.057 0.000 2.556 103 I HA -0.013 4.152 4.170 -0.009 0.000 0.284 103 I C 0.415 176.536 176.117 0.007 0.000 1.114 103 I CA -0.139 61.171 61.300 0.017 0.000 1.418 103 I CB 0.671 38.554 38.000 -0.195 0.000 1.394 103 I HN 0.334 nan 8.210 nan 0.000 0.552 104 V N 3.064 123.027 119.914 0.081 0.000 2.680 104 V HA 1.044 5.159 4.120 -0.009 0.000 0.309 104 V C 0.151 176.344 176.094 0.165 0.000 1.052 104 V CA -0.275 62.077 62.300 0.087 0.000 0.908 104 V CB 1.041 32.913 31.823 0.080 0.000 1.001 104 V HN 1.189 nan 8.190 nan 0.000 0.431 105 G N 1.921 110.803 108.800 0.136 0.000 2.746 105 G HA2 0.399 4.354 3.960 -0.009 0.000 0.685 105 G HA3 0.399 4.354 3.960 -0.009 0.000 0.685 105 G C 0.012 175.063 174.900 0.253 0.000 1.350 105 G CA -0.013 45.188 45.100 0.168 0.000 0.837 105 G HN 2.290 nan 8.290 nan 0.000 0.564 106 A N 0.731 123.658 122.820 0.178 0.000 2.346 106 A HA 0.538 4.852 4.320 -0.009 0.000 0.252 106 A C 1.489 179.116 177.584 0.071 0.000 1.089 106 A CA 0.835 52.992 52.037 0.199 0.000 0.797 106 A CB 0.015 19.040 19.000 0.041 0.000 1.047 106 A HN 2.038 nan 8.150 nan 0.000 0.494 107 W N 0.675 121.867 121.300 -0.180 0.000 2.392 107 W HA -0.108 4.546 4.660 -0.010 0.000 0.279 107 W C -0.335 175.796 176.519 -0.646 0.000 1.225 107 W CA 1.429 58.223 57.345 -0.919 0.000 1.233 107 W CB -0.501 28.383 29.460 -0.959 0.000 1.122 107 W HN 0.701 nan 8.180 nan 0.000 0.561 108 D N 1.058 120.667 120.400 -1.319 0.000 2.501 108 D HA 0.071 4.705 4.640 -0.009 0.000 0.226 108 D C 0.457 176.430 176.300 -0.545 0.000 1.198 108 D CA -0.081 53.175 54.000 -1.240 0.000 0.830 108 D CB -0.406 39.352 40.800 -1.736 0.000 1.014 108 D HN 0.012 nan 8.370 nan 0.000 0.496 109 S N -1.042 114.484 115.700 -0.290 0.000 2.672 109 S HA 0.242 4.706 4.470 -0.009 0.000 0.276 109 S C 1.133 175.715 174.600 -0.031 0.000 1.207 109 S CA -0.693 57.445 58.200 -0.103 0.000 1.002 109 S CB 2.527 65.715 63.200 -0.020 0.000 0.998 109 S HN 0.071 nan 8.310 nan 0.000 0.542 110 E N 1.197 121.390 120.200 -0.011 0.000 2.085 110 E HA -0.184 4.160 4.350 -0.009 0.000 0.194 110 E C 1.783 178.393 176.600 0.015 0.000 0.994 110 E CA 1.302 57.704 56.400 0.003 0.000 0.801 110 E CB -0.121 29.587 29.700 0.013 0.000 0.743 110 E HN 0.718 nan 8.360 nan 0.000 0.453 111 K N -0.750 119.674 120.400 0.039 0.000 2.057 111 K HA -0.231 4.084 4.320 -0.009 0.000 0.207 111 K C 2.238 178.875 176.600 0.061 0.000 1.049 111 K CA 1.629 57.949 56.287 0.056 0.000 0.931 111 K CB -0.274 32.270 32.500 0.074 0.000 0.714 111 K HN 0.276 nan 8.250 nan 0.000 0.440 112 H N 0.968 120.051 119.070 0.021 0.000 2.321 112 H HA -0.041 4.511 4.556 -0.008 0.000 0.300 112 H C 1.773 177.090 175.328 -0.017 0.000 1.087 112 H CA 1.818 57.885 56.048 0.032 0.000 1.319 112 H CB -0.190 29.578 29.762 0.011 0.000 1.379 112 H HN 0.088 nan 8.280 nan 0.000 0.501 113 I N -0.438 119.959 120.570 -0.287 0.000 2.264 113 I HA -0.283 3.881 4.170 -0.009 0.000 0.248 113 I C 2.689 178.651 176.117 -0.259 0.000 1.111 113 I CA 1.456 62.565 61.300 -0.319 0.000 1.382 113 I CB -0.520 37.395 38.000 -0.142 0.000 1.060 113 I HN 0.337 nan 8.210 nan 0.000 0.418 114 S N 0.169 115.785 115.700 -0.142 0.000 2.368 114 S HA -0.283 4.182 4.470 -0.009 0.000 0.225 114 S C 2.068 176.553 174.600 -0.193 0.000 1.030 114 S CA 1.780 59.920 58.200 -0.101 0.000 0.999 114 S CB -0.210 63.053 63.200 0.106 0.000 0.844 114 S HN 0.476 nan 8.310 nan 0.000 0.459 115 Q N 0.031 119.744 119.800 -0.146 0.000 2.050 115 Q HA -0.069 4.266 4.340 -0.009 0.000 0.202 115 Q C 2.167 178.064 176.000 -0.172 0.000 0.980 115 Q CA 1.774 57.503 55.803 -0.124 0.000 0.840 115 Q CB -0.856 27.856 28.738 -0.044 0.000 0.898 115 Q HN 0.636 nan 8.270 nan 0.000 0.424 116 G N -0.446 108.208 108.800 -0.244 0.000 2.421 116 G HA2 -0.263 3.692 3.960 -0.009 0.000 0.216 116 G HA3 -0.263 3.692 3.960 -0.009 0.000 0.216 116 G C 1.381 176.238 174.900 -0.071 0.000 1.171 116 G CA 1.300 46.343 45.100 -0.095 0.000 0.775 116 G HN 0.398 nan 8.290 nan 0.000 0.543 117 T N 0.960 115.380 114.554 -0.224 0.000 2.684 117 T HA -0.115 4.229 4.350 -0.009 0.000 0.267 117 T C 2.179 176.709 174.700 -0.282 0.000 1.036 117 T CA 1.681 63.612 62.100 -0.281 0.000 1.148 117 T CB -0.244 68.391 68.868 -0.387 0.000 0.863 117 T HN 0.486 nan 8.240 nan 0.000 0.436 118 E N 0.436 120.425 120.200 -0.351 0.000 2.085 118 E HA -0.087 4.257 4.350 -0.009 0.000 0.194 118 E C 2.181 178.740 176.600 -0.067 0.000 0.994 118 E CA 1.011 57.297 56.400 -0.189 0.000 0.801 118 E CB -0.319 29.319 29.700 -0.104 0.000 0.743 118 E HN 0.493 nan 8.360 nan 0.000 0.453 119 I N 0.653 121.196 120.570 -0.045 0.000 2.226 119 I HA -0.256 3.909 4.170 -0.009 0.000 0.245 119 I C 2.429 178.666 176.117 0.200 0.000 1.100 119 I CA 0.509 61.813 61.300 0.005 0.000 1.374 119 I CB -0.192 37.785 38.000 -0.039 0.000 1.057 119 I HN 0.148 nan 8.210 nan 0.000 0.413 120 L N 1.130 122.542 121.223 0.315 0.000 2.042 120 L HA -0.192 4.142 4.340 -0.009 0.000 0.210 120 L C 2.300 179.305 176.870 0.224 0.000 1.076 120 L CA 1.930 56.980 54.840 0.350 0.000 0.749 120 L CB -0.485 41.594 42.059 0.033 0.000 0.893 120 L HN 0.137 nan 8.230 nan 0.000 0.432 121 I N -0.663 119.963 120.570 0.093 0.000 2.394 121 I HA -0.220 3.944 4.170 -0.009 0.000 0.251 121 I C 2.424 178.586 176.117 0.075 0.000 1.136 121 I CA 1.119 62.466 61.300 0.078 0.000 1.425 121 I CB -0.330 37.699 38.000 0.049 0.000 1.079 121 I HN 0.325 nan 8.210 nan 0.000 0.425 122 E N 1.301 121.512 120.200 0.019 0.000 2.077 122 E HA -0.209 4.136 4.350 -0.009 0.000 0.193 122 E C 1.962 178.530 176.600 -0.053 0.000 0.989 122 E CA 1.720 58.082 56.400 -0.063 0.000 0.800 122 E CB -0.271 29.331 29.700 -0.164 0.000 0.746 122 E HN 0.336 nan 8.360 nan 0.000 0.452 123 F N 0.429 120.434 119.950 0.093 0.000 2.126 123 F HA -0.107 4.416 4.527 -0.006 0.000 0.299 123 F C 2.231 178.095 175.800 0.107 0.000 1.096 123 F CA 1.131 59.191 58.000 0.101 0.000 1.255 123 F CB -0.547 38.538 39.000 0.142 0.000 0.997 123 F HN 0.068 nan 8.300 nan 0.000 0.479 124 I N -0.474 120.274 120.570 0.297 0.000 2.163 124 I HA -0.326 3.838 4.170 -0.009 0.000 0.243 124 I C 2.574 178.793 176.117 0.171 0.000 1.085 124 I CA 1.273 62.708 61.300 0.225 0.000 1.347 124 I CB -0.468 37.639 38.000 0.177 0.000 1.044 124 I HN 0.047 nan 8.210 nan 0.000 0.408 125 R N 0.549 121.122 120.500 0.122 0.000 2.096 125 R HA -0.201 4.134 4.340 -0.009 0.000 0.240 125 R C 2.476 178.814 176.300 0.064 0.000 1.139 125 R CA 1.657 57.804 56.100 0.077 0.000 0.952 125 R CB -0.393 29.931 30.300 0.041 0.000 0.854 125 R HN 0.407 nan 8.270 nan 0.000 0.436 126 R N 0.006 120.551 120.500 0.075 0.000 2.096 126 R HA -0.067 4.267 4.340 -0.009 0.000 0.235 126 R C 2.257 178.584 176.300 0.045 0.000 1.127 126 R CA 1.028 57.160 56.100 0.054 0.000 0.968 126 R CB -0.195 30.159 30.300 0.090 0.000 0.861 126 R HN 0.170 nan 8.270 nan 0.000 0.440 127 I N 1.289 121.931 120.570 0.119 0.000 2.353 127 I HA -0.206 3.958 4.170 -0.009 0.000 0.248 127 I C 2.203 178.359 176.117 0.064 0.000 1.119 127 I CA 1.421 62.795 61.300 0.123 0.000 1.417 127 I CB -1.059 37.093 38.000 0.254 0.000 1.078 127 I HN 0.239 nan 8.210 nan 0.000 0.421 128 Q N 0.578 120.436 119.800 0.096 0.000 2.096 128 Q HA -0.167 4.168 4.340 -0.009 0.000 0.204 128 Q C 2.408 178.404 176.000 -0.007 0.000 0.982 128 Q CA 1.997 57.844 55.803 0.074 0.000 0.850 128 Q CB -0.203 28.592 28.738 0.094 0.000 0.901 128 Q HN 0.545 nan 8.270 nan 0.000 0.422 129 A N 1.169 123.968 122.820 -0.035 0.000 1.898 129 A HA -0.194 4.120 4.320 -0.009 0.000 0.216 129 A C 1.980 179.456 177.584 -0.181 0.000 1.181 129 A CA 1.476 53.465 52.037 -0.079 0.000 0.620 129 A CB -0.342 18.620 19.000 -0.063 0.000 0.819 129 A HN 0.195 nan 8.150 nan 0.000 0.442 130 K N -1.756 118.479 120.400 -0.275 0.000 2.057 130 K HA -0.077 4.237 4.320 -0.009 0.000 0.207 130 K C -0.658 175.392 176.600 -0.917 0.000 1.049 130 K CA 1.083 57.006 56.287 -0.606 0.000 0.931 130 K CB -0.102 31.977 32.500 -0.701 0.000 0.714 130 K HN 0.364 nan 8.250 nan 0.000 0.440 131 F N 0.891 120.607 119.950 -0.390 0.000 2.531 131 F HA 0.290 4.816 4.527 -0.001 0.000 0.333 131 F C -1.941 173.682 175.800 -0.295 0.000 1.292 131 F CA -2.375 55.278 58.000 -0.578 0.000 1.184 131 F CB 1.663 39.720 39.000 -1.572 0.000 1.426 131 F HN 0.028 nan 8.300 nan 0.000 0.559 132 P HA -0.090 nan 4.420 nan 0.000 0.226 132 P C 1.108 178.455 177.300 0.079 0.000 1.153 132 P CA 1.024 64.136 63.100 0.020 0.000 0.777 132 P CB 0.464 32.158 31.700 -0.011 0.000 0.794 133 V N -3.074 116.909 119.914 0.115 0.000 3.650 133 V HA 0.086 4.200 4.120 -0.009 0.000 0.271 133 V C 1.014 177.257 176.094 0.248 0.000 1.281 133 V CA -0.183 62.207 62.300 0.149 0.000 1.120 133 V CB -1.049 30.854 31.823 0.133 0.000 0.856 133 V HN -0.023 nan 8.190 nan 0.000 0.443 134 W N 2.176 123.510 121.300 0.056 0.000 2.193 134 W HA 0.312 4.973 4.660 0.001 0.000 0.338 134 W C -2.001 174.466 176.519 -0.086 0.000 1.310 134 W CA -2.649 54.676 57.345 -0.034 0.000 1.243 134 W CB -0.629 28.866 29.460 0.058 0.000 1.165 134 W HN 0.047 nan 8.180 nan 0.000 0.566 135 P HA -0.041 nan 4.420 nan 0.000 0.269 135 P C 0.897 178.225 177.300 0.047 0.000 1.215 135 P CA 0.022 63.049 63.100 -0.122 0.000 0.780 135 P CB 0.693 32.150 31.700 -0.406 0.000 0.898 136 K N 1.482 121.923 120.400 0.069 0.000 2.113 136 K HA -0.237 4.077 4.320 -0.009 0.000 0.208 136 K C 1.433 178.187 176.600 0.256 0.000 1.047 136 K CA 1.800 58.188 56.287 0.168 0.000 0.928 136 K CB -0.095 32.476 32.500 0.119 0.000 0.716 136 K HN 0.299 nan 8.250 nan 0.000 0.446 137 E N -0.461 119.859 120.200 0.200 0.000 2.160 137 E HA -0.167 4.177 4.350 -0.009 0.000 0.195 137 E C 1.706 178.509 176.600 0.338 0.000 0.991 137 E CA 1.416 57.998 56.400 0.304 0.000 0.810 137 E CB -0.136 29.705 29.700 0.235 0.000 0.742 137 E HN 0.539 nan 8.360 nan 0.000 0.466 138 H N -0.427 118.672 119.070 0.047 0.000 2.403 138 H HA 0.040 4.590 4.556 -0.010 0.000 0.298 138 H C 1.877 177.403 175.328 0.330 0.000 1.059 138 H CA 0.782 56.808 56.048 -0.037 0.000 1.363 138 H CB 0.271 29.605 29.762 -0.712 0.000 1.410 138 H HN 0.199 nan 8.280 nan 0.000 0.528 139 Q N 0.531 120.699 119.800 0.613 0.000 2.119 139 Q HA -0.126 4.208 4.340 -0.009 0.000 0.201 139 Q C 2.326 178.576 176.000 0.417 0.000 0.972 139 Q CA 0.909 57.083 55.803 0.618 0.000 0.847 139 Q CB 0.000 28.999 28.738 0.435 0.000 0.903 139 Q HN 0.237 nan 8.270 nan 0.000 0.433 140 L N 1.478 122.896 121.223 0.325 0.000 1.989 140 L HA -0.226 4.108 4.340 -0.009 0.000 0.211 140 L C 2.156 179.158 176.870 0.219 0.000 1.071 140 L CA 1.985 56.961 54.840 0.226 0.000 0.749 140 L CB -0.493 41.666 42.059 0.166 0.000 0.890 140 L HN 0.033 nan 8.230 nan 0.000 0.431 141 K N -0.956 119.583 120.400 0.232 0.000 2.063 141 K HA -0.145 4.170 4.320 -0.009 0.000 0.208 141 K C 1.958 178.684 176.600 0.209 0.000 1.048 141 K CA 1.383 57.775 56.287 0.174 0.000 0.928 141 K CB -0.616 31.963 32.500 0.131 0.000 0.713 141 K HN 0.555 nan 8.250 nan 0.000 0.442 142 G N -0.152 108.855 108.800 0.346 0.000 2.422 142 G HA2 -0.193 3.762 3.960 -0.009 0.000 0.218 142 G HA3 -0.193 3.762 3.960 -0.009 0.000 0.218 142 G C 1.479 176.555 174.900 0.294 0.000 1.146 142 G CA 0.863 46.212 45.100 0.415 0.000 0.769 142 G HN 0.479 nan 8.290 nan 0.000 0.547 143 G N 0.921 109.894 108.800 0.288 0.000 2.408 143 G HA2 -0.107 3.847 3.960 -0.009 0.000 0.217 143 G HA3 -0.107 3.847 3.960 -0.009 0.000 0.217 143 G C 1.745 176.767 174.900 0.204 0.000 1.150 143 G CA 0.673 45.930 45.100 0.262 0.000 0.776 143 G HN 0.443 nan 8.290 nan 0.000 0.542 144 I N 0.809 121.493 120.570 0.190 0.000 2.252 144 I HA -0.167 3.997 4.170 -0.009 0.000 0.245 144 I C 3.012 179.275 176.117 0.244 0.000 1.102 144 I CA 1.257 62.681 61.300 0.207 0.000 1.385 144 I CB -0.230 37.869 38.000 0.164 0.000 1.064 144 I HN 0.272 nan 8.210 nan 0.000 0.414 145 S N 0.826 116.634 115.700 0.179 0.000 2.370 145 S HA -0.221 4.243 4.470 -0.009 0.000 0.226 145 S C 2.214 176.757 174.600 -0.095 0.000 1.033 145 S CA 1.562 59.826 58.200 0.106 0.000 1.011 145 S CB -0.246 63.008 63.200 0.090 0.000 0.852 145 S HN 0.469 nan 8.310 nan 0.000 0.457 146 A N -0.271 122.465 122.820 -0.140 0.000 1.972 146 A HA -0.032 4.283 4.320 -0.009 0.000 0.219 146 A C 1.967 178.929 177.584 -1.036 0.000 1.169 146 A CA 1.484 53.240 52.037 -0.469 0.000 0.635 146 A CB -1.113 17.696 19.000 -0.318 0.000 0.810 146 A HN 0.776 nan 8.150 nan 0.000 0.446 147 Y N 1.082 120.888 120.300 -0.822 0.000 2.256 147 Y HA -0.238 4.305 4.550 -0.012 0.000 0.288 147 Y C 2.355 177.920 175.900 -0.558 0.000 1.155 147 Y CA 2.096 59.812 58.100 -0.640 0.000 1.203 147 Y CB -0.082 38.308 38.460 -0.117 0.000 0.980 147 Y HN 0.512 nan 8.280 nan 0.000 0.530 148 N N -0.307 118.030 118.700 -0.604 0.000 2.220 148 N HA -0.060 4.675 4.740 -0.009 0.000 0.182 148 N C 1.284 176.536 175.510 -0.431 0.000 1.023 148 N CA 1.301 53.925 53.050 -0.710 0.000 0.856 148 N CB 0.012 37.770 38.487 -1.215 0.000 0.997 148 N HN 0.347 nan 8.380 nan 0.000 0.429 149 A N -0.209 122.388 122.820 -0.373 0.000 2.508 149 A HA 0.520 4.834 4.320 -0.009 0.000 0.250 149 A C 0.513 177.976 177.584 -0.203 0.000 1.208 149 A CA 0.524 52.424 52.037 -0.229 0.000 0.960 149 A CB 0.245 19.158 19.000 -0.146 0.000 1.099 149 A HN 0.497 nan 8.150 nan 0.000 0.542 150 G N 0.570 109.179 108.800 -0.318 0.000 2.675 150 G HA2 -0.102 3.852 3.960 -0.009 0.000 0.686 150 G HA3 -0.102 3.852 3.960 -0.009 0.000 0.686 150 G C 0.015 174.852 174.900 -0.104 0.000 1.215 150 G CA 0.021 45.003 45.100 -0.196 0.000 0.777 150 G HN 0.491 nan 8.290 nan 0.000 0.638 151 D N 0.299 120.732 120.400 0.056 0.000 2.269 151 D HA -0.076 4.559 4.640 -0.009 0.000 0.208 151 D C 1.816 178.164 176.300 0.079 0.000 0.963 151 D CA 1.091 55.156 54.000 0.108 0.000 0.864 151 D CB 0.135 41.061 40.800 0.210 0.000 0.936 151 D HN 0.595 nan 8.370 nan 0.000 0.505 152 K N 0.452 120.882 120.400 0.050 0.000 2.147 152 K HA -0.140 4.174 4.320 -0.009 0.000 0.205 152 K C 1.865 178.495 176.600 0.050 0.000 1.049 152 K CA 1.036 57.345 56.287 0.037 0.000 0.936 152 K CB -0.144 32.367 32.500 0.018 0.000 0.722 152 K HN 0.028 nan 8.250 nan 0.000 0.446 153 N N 0.451 119.173 118.700 0.036 0.000 2.459 153 N HA -0.081 4.654 4.740 -0.009 0.000 0.181 153 N C -0.558 175.001 175.510 0.082 0.000 1.046 153 N CA 0.339 53.413 53.050 0.039 0.000 0.904 153 N CB 0.352 38.839 38.487 -0.001 0.000 0.964 153 N HN -0.174 nan 8.380 nan 0.000 0.444 154 V N 1.815 121.807 119.914 0.130 0.000 2.353 154 V HA 0.316 4.431 4.120 -0.009 0.000 0.264 154 V C 0.566 176.862 176.094 0.336 0.000 1.049 154 V CA -0.254 62.176 62.300 0.217 0.000 0.896 154 V CB 0.903 32.886 31.823 0.266 0.000 1.025 154 V HN 0.232 nan 8.190 nan 0.000 0.475 155 R N 2.038 122.701 120.500 0.271 0.000 2.151 155 R HA 0.328 4.663 4.340 -0.009 0.000 0.121 155 R C 0.315 176.728 176.300 0.189 0.000 1.786 155 R CA -0.518 55.789 56.100 0.346 0.000 1.534 155 R CB -0.292 30.154 30.300 0.244 0.000 1.290 155 R HN 0.483 nan 8.270 nan 0.000 0.464 156 T N 1.884 116.532 114.554 0.156 0.000 2.908 156 T HA -0.090 4.254 4.350 -0.009 0.000 0.301 156 T C 0.470 175.241 174.700 0.118 0.000 1.019 156 T CA 0.385 62.564 62.100 0.132 0.000 1.152 156 T CB 0.209 69.129 68.868 0.088 0.000 0.966 156 T HN 0.283 nan 8.240 nan 0.000 0.540 157 Y N 3.515 123.810 120.300 -0.009 0.000 2.102 157 Y HA -0.250 4.294 4.550 -0.010 0.000 0.280 157 Y C 1.994 177.741 175.900 -0.255 0.000 1.178 157 Y CA 1.947 59.837 58.100 -0.349 0.000 1.146 157 Y CB -0.154 37.828 38.460 -0.797 0.000 0.968 157 Y HN 0.703 nan 8.280 nan 0.000 0.504 158 E N -0.150 119.892 120.200 -0.264 0.000 2.418 158 E HA -0.060 4.284 4.350 -0.009 0.000 0.197 158 E C 1.305 177.769 176.600 -0.227 0.000 1.026 158 E CA 0.927 57.147 56.400 -0.300 0.000 0.862 158 E CB -0.039 29.605 29.700 -0.094 0.000 0.799 158 E HN 0.494 nan 8.360 nan 0.000 0.518 159 R N 0.054 120.464 120.500 -0.151 0.000 2.596 159 R HA 0.251 4.585 4.340 -0.009 0.000 0.369 159 R C 1.454 177.713 176.300 -0.069 0.000 1.042 159 R CA 0.026 56.073 56.100 -0.088 0.000 1.120 159 R CB 0.005 30.289 30.300 -0.027 0.000 1.353 159 R HN 0.286 nan 8.270 nan 0.000 0.564 160 M N -0.902 118.632 119.600 -0.111 0.000 2.358 160 M HA -0.007 4.467 4.480 -0.009 0.000 0.264 160 M C 0.240 176.530 176.300 -0.018 0.000 1.064 160 M CA 1.665 56.949 55.300 -0.027 0.000 1.093 160 M CB -0.034 32.559 32.600 -0.012 0.000 1.401 160 M HN -0.215 nan 8.290 nan 0.000 0.440 161 D N 1.077 121.448 120.400 -0.048 0.000 2.349 161 D HA 0.161 4.796 4.640 -0.009 0.000 0.215 161 D C 0.188 176.485 176.300 -0.004 0.000 1.016 161 D CA 0.243 54.237 54.000 -0.010 0.000 0.870 161 D CB 0.194 40.983 40.800 -0.018 0.000 0.917 161 D HN 0.181 nan 8.370 nan 0.000 0.524 162 V N 0.452 120.357 119.914 -0.014 0.000 2.540 162 V HA 0.303 4.418 4.120 -0.009 0.000 0.297 162 V C 1.643 177.738 176.094 0.001 0.000 1.024 162 V CA 1.178 63.474 62.300 -0.006 0.000 1.105 162 V CB 0.632 32.451 31.823 -0.006 0.000 0.938 162 V HN 0.488 nan 8.190 nan 0.000 0.482 163 G N 3.654 112.455 108.800 0.002 0.000 2.175 163 G HA2 -0.233 3.722 3.960 -0.009 0.000 0.244 163 G HA3 -0.233 3.722 3.960 -0.009 0.000 0.244 163 G C 0.331 175.227 174.900 -0.008 0.000 0.982 163 G CA 0.230 45.330 45.100 -0.001 0.000 0.641 163 G HN 1.122 nan 8.290 nan 0.000 0.527 164 T N -0.967 113.587 114.554 0.000 0.000 2.874 164 T HA 0.579 4.924 4.350 -0.009 0.000 0.281 164 T C 0.577 175.295 174.700 0.031 0.000 0.994 164 T CA 0.420 62.519 62.100 -0.001 0.000 1.015 164 T CB 1.388 70.281 68.868 0.042 0.000 1.028 164 T HN 0.457 nan 8.240 nan 0.000 0.523 165 T N 1.824 116.402 114.554 0.040 0.000 2.866 165 T HA 0.383 4.728 4.350 -0.009 0.000 0.293 165 T C 1.643 176.404 174.700 0.102 0.000 1.005 165 T CA 0.989 63.135 62.100 0.077 0.000 1.162 165 T CB -0.341 68.589 68.868 0.104 0.000 0.968 165 T HN 1.456 nan 8.240 nan 0.000 0.530 166 G N 2.729 111.569 108.800 0.065 0.000 2.212 166 G HA2 -0.150 3.804 3.960 -0.009 0.000 0.266 166 G HA3 -0.150 3.804 3.960 -0.009 0.000 0.266 166 G C 1.076 175.995 174.900 0.032 0.000 0.978 166 G CA 0.389 45.518 45.100 0.048 0.000 0.632 166 G HN 2.001 nan 8.290 nan 0.000 0.537 167 G N 0.209 109.032 108.800 0.037 0.000 2.203 167 G HA2 -0.001 3.954 3.960 -0.009 0.000 0.263 167 G HA3 -0.001 3.954 3.960 -0.009 0.000 0.263 167 G C 0.434 175.342 174.900 0.013 0.000 1.012 167 G CA 1.495 46.606 45.100 0.019 0.000 0.749 167 G HN 2.106 nan 8.290 nan 0.000 0.512 168 D N -2.420 118.003 120.400 0.038 0.000 2.640 168 D HA 0.059 4.693 4.640 -0.009 0.000 0.282 168 D C 0.756 177.077 176.300 0.034 0.000 1.558 168 D CA -0.013 53.993 54.000 0.011 0.000 0.820 168 D CB -0.850 39.938 40.800 -0.020 0.000 1.243 168 D HN 0.280 nan 8.370 nan 0.000 0.456 169 Y N 2.702 122.988 120.300 -0.023 0.000 2.070 169 Y HA -0.270 4.274 4.550 -0.010 0.000 0.280 169 Y C 2.510 178.404 175.900 -0.010 0.000 1.148 169 Y CA 3.174 61.270 58.100 -0.006 0.000 1.125 169 Y CB -0.127 38.338 38.460 0.009 0.000 0.975 169 Y HN 0.110 nan 8.280 nan 0.000 0.492 170 S N -0.121 115.670 115.700 0.151 0.000 2.383 170 S HA -0.185 4.280 4.470 -0.009 0.000 0.227 170 S C 1.825 176.391 174.600 -0.056 0.000 1.026 170 S CA 1.154 59.382 58.200 0.046 0.000 0.981 170 S CB -0.709 62.548 63.200 0.094 0.000 0.818 170 S HN 0.545 nan 8.310 nan 0.000 0.472 171 N N 2.132 120.793 118.700 -0.066 0.000 2.043 171 N HA -0.155 4.579 4.740 -0.009 0.000 0.193 171 N C 1.552 177.006 175.510 -0.093 0.000 1.037 171 N CA 1.809 54.808 53.050 -0.084 0.000 0.851 171 N CB -0.698 37.733 38.487 -0.092 0.000 1.027 171 N HN 0.521 nan 8.380 nan 0.000 0.422 172 D N 1.066 121.394 120.400 -0.119 0.000 2.092 172 D HA -0.102 4.533 4.640 -0.009 0.000 0.193 172 D C 2.053 178.265 176.300 -0.146 0.000 0.994 172 D CA 0.751 54.668 54.000 -0.137 0.000 0.828 172 D CB -0.232 40.476 40.800 -0.153 0.000 0.963 172 D HN -0.068 nan 8.370 nan 0.000 0.450 173 V N 0.109 119.880 119.914 -0.238 0.000 2.282 173 V HA -0.271 3.844 4.120 -0.009 0.000 0.249 173 V C 2.768 178.825 176.094 -0.061 0.000 1.057 173 V CA 1.660 63.841 62.300 -0.198 0.000 1.032 173 V CB -0.615 31.013 31.823 -0.325 0.000 0.645 173 V HN 0.141 nan 8.190 nan 0.000 0.447 174 V N 0.026 119.914 119.914 -0.042 0.000 2.295 174 V HA -0.271 3.843 4.120 -0.009 0.000 0.246 174 V C 2.688 178.811 176.094 0.049 0.000 1.049 174 V CA 2.122 64.430 62.300 0.012 0.000 1.024 174 V CB -1.128 30.702 31.823 0.012 0.000 0.648 174 V HN 0.580 nan 8.190 nan 0.000 0.447 175 A N -0.133 122.706 122.820 0.031 0.000 1.902 175 A HA -0.229 4.085 4.320 -0.009 0.000 0.217 175 A C 2.361 180.052 177.584 0.177 0.000 1.181 175 A CA 1.825 53.920 52.037 0.097 0.000 0.623 175 A CB -0.506 18.484 19.000 -0.017 0.000 0.818 175 A HN 0.516 nan 8.150 nan 0.000 0.443 176 R N -0.244 120.306 120.500 0.084 0.000 2.081 176 R HA -0.085 4.249 4.340 -0.009 0.000 0.235 176 R C 2.503 178.899 176.300 0.160 0.000 1.131 176 R CA 1.549 57.684 56.100 0.058 0.000 0.960 176 R CB -0.462 29.868 30.300 0.050 0.000 0.856 176 R HN 0.512 nan 8.270 nan 0.000 0.436 177 S N 1.173 116.990 115.700 0.195 0.000 2.370 177 S HA -0.193 4.272 4.470 -0.009 0.000 0.226 177 S C 1.901 176.608 174.600 0.178 0.000 1.033 177 S CA 1.258 59.593 58.200 0.224 0.000 1.011 177 S CB -0.134 63.136 63.200 0.117 0.000 0.852 177 S HN 0.379 nan 8.310 nan 0.000 0.457 178 Q N -0.725 119.155 119.800 0.133 0.000 2.084 178 Q HA -0.154 4.181 4.340 -0.009 0.000 0.202 178 Q C 1.919 177.922 176.000 0.005 0.000 0.978 178 Q CA 1.460 57.317 55.803 0.090 0.000 0.844 178 Q CB -0.215 28.595 28.738 0.121 0.000 0.898 178 Q HN 0.684 nan 8.270 nan 0.000 0.426 179 W N 0.374 121.534 121.300 -0.233 0.000 2.333 179 W HA -0.237 4.417 4.660 -0.010 0.000 0.316 179 W C 1.531 177.860 176.519 -0.316 0.000 1.215 179 W CA 1.539 58.614 57.345 -0.449 0.000 1.278 179 W CB -0.301 28.766 29.460 -0.655 0.000 1.154 179 W HN 0.072 nan 8.180 nan 0.000 0.486 180 F N 0.876 120.883 119.950 0.095 0.000 2.161 180 F HA -0.190 4.331 4.527 -0.010 0.000 0.300 180 F C 2.470 178.251 175.800 -0.032 0.000 1.089 180 F CA 2.104 60.064 58.000 -0.066 0.000 1.282 180 F CB -1.281 37.577 39.000 -0.236 0.000 1.010 180 F HN -0.106 nan 8.300 nan 0.000 0.485 181 K N 0.641 121.121 120.400 0.134 0.000 2.057 181 K HA -0.189 4.125 4.320 -0.009 0.000 0.207 181 K C 2.291 178.869 176.600 -0.037 0.000 1.049 181 K CA 1.694 58.033 56.287 0.087 0.000 0.931 181 K CB -0.279 32.261 32.500 0.067 0.000 0.714 181 K HN 0.294 nan 8.250 nan 0.000 0.440 182 S N 0.115 115.700 115.700 -0.191 0.000 2.423 182 S HA -0.096 4.369 4.470 -0.009 0.000 0.231 182 S C 1.339 175.739 174.600 -0.333 0.000 1.014 182 S CA 0.632 58.656 58.200 -0.293 0.000 0.965 182 S CB -0.029 62.912 63.200 -0.432 0.000 0.785 182 S HN 0.329 nan 8.310 nan 0.000 0.495 183 Q N 0.783 120.363 119.800 -0.367 0.000 2.212 183 Q HA 0.324 4.659 4.340 -0.009 0.000 0.213 183 Q C 1.123 177.132 176.000 0.015 0.000 0.874 183 Q CA 0.502 56.162 55.803 -0.238 0.000 0.965 183 Q CB 0.070 28.592 28.738 -0.359 0.000 1.074 183 Q HN 0.796 nan 8.270 nan 0.000 0.473 184 G N 0.227 109.033 108.800 0.010 0.000 2.141 184 G HA2 -0.299 3.655 3.960 -0.009 0.000 0.242 184 G HA3 -0.299 3.655 3.960 -0.009 0.000 0.242 184 G C -0.120 174.761 174.900 -0.031 0.000 0.982 184 G CA -0.146 44.944 45.100 -0.016 0.000 0.662 184 G HN 0.346 nan 8.290 nan 0.000 0.527 185 Y N 0.000 120.308 120.300 0.013 0.000 2.660 185 Y HA 0.000 4.544 4.550 -0.010 0.000 0.201 185 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 185 Y CB 0.000 38.498 38.460 0.063 0.000 1.050 185 Y HN 0.000 nan 8.280 nan 0.000 0.758