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 2wrj_1_C DATA FIRST_RESID 2 DATA SEQUENCE PKHGKRYRAL LEKVDPNKVY TIDEAARLVK ELATAKFDET VEVHAKLGID DATA SEQUENCE PRRSDQNVRG TVSLPHGLGK QVRVLAIAKG EKIKEAEEAG ADYVGGEEII DATA SEQUENCE QKILDGWMDF DAVVATPDVM GAVGSKLGRI LGPRGLLPNP KAGTVGFNIG DATA SEQUENCE EIIREIKAGR IEFRNDKTGA IHAPVGKASF PPEKLADNIR AFIRALEAHK DATA SEQUENCE PEGAKGTFLR SVYVTTTMGP SVRINPHS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.307 177.300 0.012 0.000 1.155 2 P CA 0.000 63.114 63.100 0.023 0.000 0.800 2 P CB 0.000 31.730 31.700 0.050 0.000 0.726 3 K N -0.433 119.955 120.400 -0.019 0.000 2.305 3 K HA 0.086 4.406 4.320 0.000 0.000 0.199 3 K C -0.014 176.546 176.600 -0.067 0.000 1.047 3 K CA 1.131 57.358 56.287 -0.100 0.000 0.976 3 K CB 0.160 32.535 32.500 -0.208 0.000 0.765 3 K HN 0.579 nan 8.250 nan 0.000 0.474 4 H N -2.452 116.654 119.070 0.059 0.000 2.960 4 H HA 0.375 4.931 4.556 0.000 0.000 0.338 4 H C -0.330 175.058 175.328 0.100 0.000 1.261 4 H CA -0.946 55.153 56.048 0.085 0.000 1.136 4 H CB 1.671 31.600 29.762 0.278 0.000 1.875 4 H HN 0.105 nan 8.280 nan 0.000 0.550 5 G N 0.246 109.189 108.800 0.239 0.000 2.572 5 G HA2 0.078 4.038 3.960 0.000 0.000 0.261 5 G HA3 0.078 4.038 3.960 0.000 0.000 0.261 5 G C 0.668 175.674 174.900 0.177 0.000 1.197 5 G CA -0.259 44.935 45.100 0.158 0.000 0.870 5 G HN 0.654 nan 8.290 nan 0.000 0.548 6 K N 0.055 120.519 120.400 0.108 0.000 2.001 6 K HA -0.095 4.225 4.320 0.000 0.000 0.208 6 K C 2.450 179.094 176.600 0.074 0.000 1.048 6 K CA 1.165 57.499 56.287 0.078 0.000 0.932 6 K CB -0.182 32.349 32.500 0.051 0.000 0.715 6 K HN 0.504 nan 8.250 nan 0.000 0.437 7 R N -0.426 120.118 120.500 0.074 0.000 2.113 7 R HA -0.260 4.080 4.340 0.000 0.000 0.244 7 R C 2.299 178.650 176.300 0.085 0.000 1.142 7 R CA 2.076 58.213 56.100 0.062 0.000 0.953 7 R CB -0.697 29.637 30.300 0.058 0.000 0.860 7 R HN 0.364 nan 8.270 nan 0.000 0.438 8 Y N 1.277 121.562 120.300 -0.025 0.000 2.030 8 Y HA -0.265 4.285 4.550 0.000 0.000 0.274 8 Y C 2.384 178.271 175.900 -0.022 0.000 1.153 8 Y CA 2.217 60.288 58.100 -0.048 0.000 1.115 8 Y CB -0.511 37.893 38.460 -0.094 0.000 0.969 8 Y HN 0.046 nan 8.280 nan 0.000 0.488 9 R N -0.154 120.284 120.500 -0.104 0.000 2.119 9 R HA -0.220 4.120 4.340 0.000 0.000 0.246 9 R C 2.376 178.587 176.300 -0.148 0.000 1.146 9 R CA 1.468 57.463 56.100 -0.175 0.000 0.962 9 R CB -0.773 29.514 30.300 -0.021 0.000 0.863 9 R HN 0.470 nan 8.270 nan 0.000 0.442 10 A N 0.472 123.247 122.820 -0.074 0.000 2.178 10 A HA -0.074 4.246 4.320 0.000 0.000 0.218 10 A C 1.928 179.468 177.584 -0.074 0.000 1.157 10 A CA 0.985 52.990 52.037 -0.054 0.000 0.689 10 A CB -0.291 18.697 19.000 -0.021 0.000 0.787 10 A HN 0.195 nan 8.150 nan 0.000 0.465 11 L N -1.405 119.745 121.223 -0.122 0.000 2.145 11 L HA 0.037 4.377 4.340 0.000 0.000 0.201 11 L C 2.171 178.953 176.870 -0.146 0.000 1.075 11 L CA 0.378 55.150 54.840 -0.115 0.000 0.773 11 L CB -0.605 41.398 42.059 -0.092 0.000 0.936 11 L HN 0.280 nan 8.230 nan 0.000 0.451 12 L N 0.312 121.384 121.223 -0.251 0.000 2.283 12 L HA -0.268 4.072 4.340 0.000 0.000 0.217 12 L C 2.672 179.486 176.870 -0.093 0.000 1.104 12 L CA 0.838 55.559 54.840 -0.198 0.000 0.772 12 L CB -0.554 41.363 42.059 -0.236 0.000 0.899 12 L HN 0.368 nan 8.230 nan 0.000 0.439 13 E N 0.878 121.031 120.200 -0.078 0.000 2.021 13 E HA -0.228 4.122 4.350 0.000 0.000 0.200 13 E C 1.453 178.045 176.600 -0.014 0.000 1.015 13 E CA 1.498 57.875 56.400 -0.038 0.000 0.824 13 E CB -0.345 29.335 29.700 -0.033 0.000 0.762 13 E HN 0.374 nan 8.360 nan 0.000 0.454 14 K N 0.785 121.174 120.400 -0.018 0.000 3.225 14 K HA 0.093 4.413 4.320 0.000 0.000 0.282 14 K C -0.398 176.216 176.600 0.022 0.000 1.060 14 K CA -0.034 56.256 56.287 0.005 0.000 1.186 14 K CB -0.280 32.213 32.500 -0.012 0.000 1.214 14 K HN 0.006 nan 8.250 nan 0.000 0.428 15 V N -2.446 117.500 119.914 0.054 0.000 2.671 15 V HA 0.240 4.360 4.120 0.000 0.000 0.292 15 V C -1.286 174.905 176.094 0.161 0.000 1.115 15 V CA -1.296 61.075 62.300 0.120 0.000 0.918 15 V CB 1.758 33.599 31.823 0.030 0.000 1.036 15 V HN 0.051 nan 8.190 nan 0.000 0.445 16 D N 8.045 128.600 120.400 0.259 0.000 2.374 16 D HA 0.322 4.962 4.640 0.000 0.000 0.240 16 D C -0.735 175.649 176.300 0.140 0.000 1.229 16 D CA -2.024 52.054 54.000 0.130 0.000 0.895 16 D CB 1.846 42.666 40.800 0.034 0.000 1.046 16 D HN 0.488 nan 8.370 nan 0.000 0.498 17 P HA -0.154 nan 4.420 nan 0.000 0.229 17 P C -0.031 177.319 177.300 0.084 0.000 1.147 17 P CA 0.844 64.005 63.100 0.101 0.000 0.766 17 P CB 0.219 31.963 31.700 0.073 0.000 0.775 18 N N -2.053 116.679 118.700 0.053 0.000 2.129 18 N HA 0.039 4.779 4.740 0.000 0.000 0.222 18 N C 0.561 176.055 175.510 -0.026 0.000 1.303 18 N CA -0.216 52.845 53.050 0.018 0.000 0.897 18 N CB 0.369 38.859 38.487 0.004 0.000 1.093 18 N HN 0.140 nan 8.380 nan 0.000 0.501 19 K N 1.369 121.732 120.400 -0.063 0.000 2.219 19 K HA 0.288 4.608 4.320 0.000 0.000 0.258 19 K C -0.683 175.824 176.600 -0.156 0.000 1.008 19 K CA -0.147 56.008 56.287 -0.219 0.000 0.928 19 K CB 1.061 33.229 32.500 -0.554 0.000 0.983 19 K HN -0.227 nan 8.250 nan 0.000 0.484 20 V N 4.994 124.799 119.914 -0.181 0.000 2.276 20 V HA 0.167 4.287 4.120 0.000 0.000 0.268 20 V C -1.102 174.970 176.094 -0.035 0.000 1.032 20 V CA -0.804 61.466 62.300 -0.051 0.000 0.810 20 V CB -0.266 31.528 31.823 -0.049 0.000 1.060 20 V HN 0.618 nan 8.190 nan 0.000 0.446 21 Y N 1.947 122.228 120.300 -0.033 0.000 2.578 21 Y HA 0.297 4.847 4.550 0.000 0.000 0.339 21 Y C 1.582 177.476 175.900 -0.010 0.000 1.231 21 Y CA -0.162 57.928 58.100 -0.016 0.000 1.461 21 Y CB 0.263 38.717 38.460 -0.010 0.000 1.323 21 Y HN 0.644 nan 8.280 nan 0.000 0.590 22 T N -0.670 113.976 114.554 0.152 0.000 2.899 22 T HA 0.268 4.618 4.350 0.000 0.000 0.295 22 T C 1.307 176.064 174.700 0.095 0.000 1.033 22 T CA -0.656 61.500 62.100 0.094 0.000 1.084 22 T CB 0.641 69.549 68.868 0.067 0.000 0.979 22 T HN 0.639 nan 8.240 nan 0.000 0.532 23 I N 0.798 121.409 120.570 0.067 0.000 2.113 23 I HA -0.248 3.922 4.170 0.000 0.000 0.242 23 I C 2.377 178.526 176.117 0.053 0.000 1.064 23 I CA 1.748 63.081 61.300 0.054 0.000 1.320 23 I CB -0.394 37.631 38.000 0.043 0.000 1.028 23 I HN 0.745 nan 8.210 nan 0.000 0.406 24 D N 0.330 120.762 120.400 0.054 0.000 2.116 24 D HA -0.262 4.378 4.640 0.000 0.000 0.193 24 D C 2.023 178.357 176.300 0.055 0.000 0.998 24 D CA 1.629 55.659 54.000 0.050 0.000 0.836 24 D CB -0.255 40.573 40.800 0.046 0.000 0.951 24 D HN 0.493 nan 8.370 nan 0.000 0.449 25 E N 0.427 120.674 120.200 0.078 0.000 2.150 25 E HA -0.096 4.254 4.350 0.000 0.000 0.193 25 E C 1.970 178.621 176.600 0.085 0.000 0.985 25 E CA 0.750 57.213 56.400 0.104 0.000 0.814 25 E CB 0.111 29.909 29.700 0.163 0.000 0.752 25 E HN 0.156 nan 8.360 nan 0.000 0.466 26 A N 1.279 124.135 122.820 0.060 0.000 1.872 26 A HA -0.008 4.312 4.320 0.000 0.000 0.214 26 A C 2.400 179.963 177.584 -0.036 0.000 1.187 26 A CA 1.485 53.498 52.037 -0.040 0.000 0.614 26 A CB -0.773 18.212 19.000 -0.026 0.000 0.826 26 A HN 0.390 nan 8.150 nan 0.000 0.442 27 A N 0.332 123.153 122.820 0.002 0.000 1.859 27 A HA -0.232 4.088 4.320 0.000 0.000 0.217 27 A C 2.159 179.745 177.584 0.004 0.000 1.198 27 A CA 1.731 53.772 52.037 0.007 0.000 0.629 27 A CB -0.640 18.377 19.000 0.028 0.000 0.830 27 A HN 0.534 nan 8.150 nan 0.000 0.446 28 R N -0.946 119.562 120.500 0.014 0.000 2.303 28 R HA -0.029 4.311 4.340 0.000 0.000 0.225 28 R C 1.902 178.202 176.300 -0.001 0.000 1.114 28 R CA 1.085 57.192 56.100 0.012 0.000 1.007 28 R CB -0.449 29.864 30.300 0.022 0.000 0.861 28 R HN 0.672 nan 8.270 nan 0.000 0.471 29 L N -0.554 120.656 121.223 -0.021 0.000 2.370 29 L HA -0.041 4.299 4.340 0.000 0.000 0.191 29 L C 1.988 178.823 176.870 -0.058 0.000 1.203 29 L CA 0.487 55.298 54.840 -0.048 0.000 0.825 29 L CB -0.405 41.592 42.059 -0.104 0.000 1.048 29 L HN -0.152 nan 8.230 nan 0.000 0.487 30 V N 1.124 120.990 119.914 -0.081 0.000 2.277 30 V HA -0.491 3.629 4.120 0.000 0.000 0.261 30 V C 2.674 178.741 176.094 -0.044 0.000 1.091 30 V CA 2.472 64.733 62.300 -0.066 0.000 1.090 30 V CB -1.128 30.663 31.823 -0.053 0.000 0.704 30 V HN 0.537 nan 8.190 nan 0.000 0.455 31 K N 0.528 120.911 120.400 -0.028 0.000 2.097 31 K HA -0.263 4.057 4.320 0.000 0.000 0.214 31 K C 1.770 178.355 176.600 -0.025 0.000 1.052 31 K CA 2.480 58.758 56.287 -0.014 0.000 0.932 31 K CB -0.443 32.057 32.500 0.001 0.000 0.716 31 K HN 0.920 nan 8.250 nan 0.000 0.455 32 E N 0.339 120.523 120.200 -0.028 0.000 2.359 32 E HA -0.005 4.345 4.350 0.000 0.000 0.187 32 E C 1.122 177.700 176.600 -0.036 0.000 1.081 32 E CA -0.007 56.375 56.400 -0.029 0.000 0.929 32 E CB -0.079 29.608 29.700 -0.022 0.000 1.086 32 E HN 0.289 nan 8.360 nan 0.000 0.462 33 L N 0.094 121.291 121.223 -0.042 0.000 2.858 33 L HA 0.328 4.668 4.340 0.000 0.000 0.251 33 L C 0.925 177.765 176.870 -0.051 0.000 1.149 33 L CA -0.295 54.520 54.840 -0.042 0.000 0.955 33 L CB 0.687 42.721 42.059 -0.042 0.000 1.289 33 L HN 0.116 nan 8.230 nan 0.000 0.542 34 A N 0.694 123.472 122.820 -0.069 0.000 3.015 34 A HA 0.318 4.638 4.320 0.000 0.000 0.293 34 A C 1.206 178.720 177.584 -0.117 0.000 1.572 34 A CA -0.102 51.866 52.037 -0.114 0.000 1.274 34 A CB -0.696 18.231 19.000 -0.123 0.000 1.156 34 A HN 0.311 nan 8.150 nan 0.000 0.562 35 T N -1.671 112.827 114.554 -0.094 0.000 3.122 35 T HA 0.489 4.839 4.350 0.000 0.000 0.250 35 T C 0.850 175.500 174.700 -0.082 0.000 1.067 35 T CA 0.430 62.488 62.100 -0.070 0.000 0.966 35 T CB -0.148 68.701 68.868 -0.032 0.000 1.002 35 T HN 0.709 nan 8.240 nan 0.000 0.542 36 A N 1.772 124.496 122.820 -0.161 0.000 2.292 36 A HA 0.481 4.801 4.320 0.000 0.000 0.265 36 A C 0.498 178.011 177.584 -0.118 0.000 1.133 36 A CA -0.679 51.264 52.037 -0.157 0.000 0.807 36 A CB 0.330 19.124 19.000 -0.344 0.000 1.102 36 A HN 0.440 nan 8.150 nan 0.000 0.502 37 K N 0.422 120.875 120.400 0.087 0.000 2.765 37 K HA 0.438 4.758 4.320 0.000 0.000 0.246 37 K C -1.248 175.607 176.600 0.425 0.000 1.254 37 K CA 0.150 56.550 56.287 0.189 0.000 1.219 37 K CB -0.535 32.073 32.500 0.179 0.000 1.747 37 K HN 0.543 nan 8.250 nan 0.000 0.372 38 F N -3.317 116.636 119.950 0.005 0.000 3.744 38 F HA 0.086 4.613 4.527 0.000 0.000 0.313 38 F C -1.679 174.130 175.800 0.015 0.000 0.942 38 F CA -1.448 56.557 58.000 0.008 0.000 0.795 38 F CB 0.387 39.390 39.000 0.005 0.000 1.861 38 F HN -0.196 nan 8.300 nan 0.000 0.428 39 D N 2.181 122.643 120.400 0.103 0.000 2.522 39 D HA 0.176 4.816 4.640 0.000 0.000 0.218 39 D C -0.311 175.928 176.300 -0.103 0.000 1.149 39 D CA 0.179 54.171 54.000 -0.013 0.000 0.981 39 D CB 0.098 40.966 40.800 0.112 0.000 1.041 39 D HN 0.503 nan 8.370 nan 0.000 0.518 40 E N 0.557 120.489 120.200 -0.448 0.000 2.537 40 E HA -0.052 4.298 4.350 0.000 0.000 0.269 40 E C 0.025 176.581 176.600 -0.073 0.000 1.038 40 E CA 0.737 56.929 56.400 -0.347 0.000 0.977 40 E CB 0.681 30.175 29.700 -0.343 0.000 0.973 40 E HN 0.241 nan 8.360 nan 0.000 0.456 41 T N 1.653 116.204 114.554 -0.005 0.000 2.837 41 T HA 0.242 4.592 4.350 0.000 0.000 0.285 41 T C -0.286 174.382 174.700 -0.055 0.000 0.984 41 T CA -0.695 61.394 62.100 -0.017 0.000 1.049 41 T CB 0.968 69.843 68.868 0.011 0.000 0.947 41 T HN 0.136 nan 8.240 nan 0.000 0.472 42 V N 5.184 125.036 119.914 -0.104 0.000 2.339 42 V HA 0.221 4.341 4.120 0.000 0.000 0.261 42 V C 0.593 176.612 176.094 -0.125 0.000 1.058 42 V CA -0.686 61.552 62.300 -0.103 0.000 0.897 42 V CB -0.349 31.393 31.823 -0.134 0.000 1.052 42 V HN 0.870 nan 8.190 nan 0.000 0.480 43 E N 4.134 124.288 120.200 -0.077 0.000 2.283 43 E HA 0.719 5.069 4.350 0.000 0.000 0.271 43 E C -1.206 175.289 176.600 -0.174 0.000 1.031 43 E CA -0.885 55.430 56.400 -0.142 0.000 0.868 43 E CB 2.220 31.907 29.700 -0.022 0.000 1.094 43 E HN 0.305 nan 8.360 nan 0.000 0.401 44 V N 2.627 122.305 119.914 -0.394 0.000 2.487 44 V HA 0.256 4.376 4.120 0.000 0.000 0.298 44 V C -0.533 175.304 176.094 -0.427 0.000 1.028 44 V CA -0.766 61.364 62.300 -0.283 0.000 0.860 44 V CB 1.210 32.863 31.823 -0.283 0.000 0.991 44 V HN 0.660 nan 8.190 nan 0.000 0.427 45 H N 2.913 122.037 119.070 0.090 0.000 2.569 45 H HA 0.865 5.421 4.556 0.000 0.000 0.357 45 H C -0.309 175.087 175.328 0.113 0.000 1.153 45 H CA -0.581 55.536 56.048 0.115 0.000 1.193 45 H CB 2.531 32.379 29.762 0.143 0.000 1.602 45 H HN 0.778 nan 8.280 nan 0.000 0.523 46 A N 2.463 125.350 122.820 0.111 0.000 2.491 46 A HA 0.319 4.639 4.320 0.000 0.000 0.293 46 A C -0.926 176.631 177.584 -0.044 0.000 1.047 46 A CA -0.787 51.285 52.037 0.058 0.000 0.735 46 A CB 1.625 20.625 19.000 0.000 0.000 1.281 46 A HN 0.499 nan 8.150 nan 0.000 0.398 47 K N 2.093 122.492 120.400 -0.003 0.000 2.276 47 K HA 0.613 4.933 4.320 0.000 0.000 0.285 47 K C -1.142 175.385 176.600 -0.122 0.000 1.062 47 K CA -0.098 56.164 56.287 -0.042 0.000 0.918 47 K CB 0.050 32.560 32.500 0.018 0.000 1.055 47 K HN 0.467 nan 8.250 nan 0.000 0.477 48 L N 2.840 123.953 121.223 -0.183 0.000 2.334 48 L HA 0.472 4.812 4.340 0.000 0.000 0.275 48 L C 1.020 177.802 176.870 -0.147 0.000 1.036 48 L CA -0.462 54.193 54.840 -0.308 0.000 0.807 48 L CB 1.831 43.593 42.059 -0.495 0.000 1.231 48 L HN 0.775 nan 8.230 nan 0.000 0.438 49 G N 3.237 111.973 108.800 -0.105 0.000 3.101 49 G HA2 0.499 4.459 3.960 0.000 0.000 0.272 49 G HA3 0.499 4.459 3.960 0.000 0.000 0.272 49 G C -0.109 174.849 174.900 0.097 0.000 0.801 49 G CA 0.049 45.163 45.100 0.022 0.000 1.978 49 G HN 0.609 nan 8.290 nan 0.000 0.591 50 I N -2.628 117.984 120.570 0.070 0.000 3.467 50 I HA 0.740 4.910 4.170 0.000 0.000 0.314 50 I C -1.881 174.270 176.117 0.057 0.000 1.177 50 I CA -1.513 59.844 61.300 0.095 0.000 0.943 50 I CB 2.471 40.553 38.000 0.137 0.000 1.338 50 I HN 0.003 nan 8.210 nan 0.000 0.482 51 D N 2.275 122.708 120.400 0.056 0.000 2.303 51 D HA 0.464 5.104 4.640 0.000 0.000 0.236 51 D C -1.857 174.468 176.300 0.041 0.000 1.068 51 D CA -2.388 51.637 54.000 0.041 0.000 0.830 51 D CB 2.107 42.929 40.800 0.036 0.000 1.109 51 D HN 0.331 nan 8.370 nan 0.000 0.496 52 P HA -0.127 nan 4.420 nan 0.000 0.220 52 P C 1.018 178.338 177.300 0.034 0.000 1.152 52 P CA 0.658 63.779 63.100 0.036 0.000 0.812 52 P CB 0.212 31.930 31.700 0.030 0.000 0.792 53 R N -0.499 120.019 120.500 0.030 0.000 2.236 53 R HA 0.093 4.433 4.340 0.000 0.000 0.208 53 R C 1.041 177.358 176.300 0.027 0.000 1.036 53 R CA 0.280 56.396 56.100 0.027 0.000 1.001 53 R CB -0.676 29.637 30.300 0.022 0.000 0.896 53 R HN 0.057 nan 8.270 nan 0.000 0.464 54 R N 2.316 122.833 120.500 0.029 0.000 2.248 54 R HA 0.038 4.378 4.340 0.000 0.000 0.337 54 R C 0.873 177.193 176.300 0.032 0.000 1.085 54 R CA 0.167 56.284 56.100 0.028 0.000 0.934 54 R CB 1.187 31.505 30.300 0.029 0.000 1.034 54 R HN 0.197 nan 8.270 nan 0.000 0.465 55 S N 3.237 118.954 115.700 0.028 0.000 2.380 55 S HA -0.217 4.253 4.470 0.000 0.000 0.229 55 S C 1.361 175.981 174.600 0.033 0.000 1.050 55 S CA 2.200 60.418 58.200 0.030 0.000 1.100 55 S CB -0.041 63.173 63.200 0.024 0.000 0.984 55 S HN 0.752 nan 8.310 nan 0.000 0.434 56 D N 0.065 120.481 120.400 0.028 0.000 2.311 56 D HA -0.192 4.448 4.640 0.000 0.000 0.212 56 D C 1.627 177.946 176.300 0.033 0.000 0.972 56 D CA 0.978 54.993 54.000 0.026 0.000 0.887 56 D CB -0.509 40.302 40.800 0.018 0.000 0.915 56 D HN 0.606 nan 8.370 nan 0.000 0.497 57 Q N -0.074 119.751 119.800 0.041 0.000 2.188 57 Q HA 0.116 4.456 4.340 0.000 0.000 0.212 57 Q C -0.610 175.436 176.000 0.076 0.000 0.846 57 Q CA -0.415 55.420 55.803 0.054 0.000 0.989 57 Q CB 0.172 28.941 28.738 0.052 0.000 1.114 57 Q HN 0.032 nan 8.270 nan 0.000 0.488 58 N N -0.669 118.075 118.700 0.073 0.000 2.498 58 N HA 0.264 5.004 4.740 0.000 0.000 0.287 58 N C -1.357 174.222 175.510 0.115 0.000 1.097 58 N CA -0.200 52.902 53.050 0.087 0.000 0.973 58 N CB 1.699 40.229 38.487 0.071 0.000 1.153 58 N HN -0.103 nan 8.380 nan 0.000 0.472 59 V N 2.437 122.434 119.914 0.138 0.000 2.472 59 V HA 0.615 4.735 4.120 0.000 0.000 0.290 59 V C 0.275 176.501 176.094 0.220 0.000 1.037 59 V CA -0.561 61.851 62.300 0.187 0.000 0.908 59 V CB 1.167 33.102 31.823 0.185 0.000 0.985 59 V HN 0.610 nan 8.190 nan 0.000 0.454 60 R N 1.847 122.525 120.500 0.297 0.000 2.690 60 R HA 0.708 5.048 4.340 0.000 0.000 0.269 60 R C -0.536 175.917 176.300 0.256 0.000 1.037 60 R CA 0.166 56.432 56.100 0.276 0.000 0.877 60 R CB 2.421 32.804 30.300 0.138 0.000 1.255 60 R HN 1.108 nan 8.270 nan 0.000 0.467 61 G N 0.401 109.103 108.800 -0.164 0.000 2.368 61 G HA2 0.191 4.151 3.960 0.000 0.000 0.302 61 G HA3 0.191 4.151 3.960 0.000 0.000 0.302 61 G C -1.156 173.102 174.900 -1.070 0.000 1.329 61 G CA -0.137 44.751 45.100 -0.355 0.000 0.935 61 G HN 0.757 nan 8.290 nan 0.000 0.590 62 T N -3.132 111.053 114.554 -0.617 0.000 2.858 62 T HA 0.925 5.275 4.350 0.000 0.000 0.285 62 T C -0.879 173.679 174.700 -0.237 0.000 1.052 62 T CA -0.375 61.410 62.100 -0.524 0.000 1.009 62 T CB 1.849 70.578 68.868 -0.232 0.000 1.241 62 T HN 2.255 nan 8.240 nan 0.000 0.542 63 V N -0.090 119.776 119.914 -0.079 0.000 2.966 63 V HA 0.569 4.689 4.120 0.000 0.000 0.288 63 V C -1.405 174.724 176.094 0.059 0.000 1.380 63 V CA -0.540 61.798 62.300 0.063 0.000 0.966 63 V CB 2.263 34.207 31.823 0.202 0.000 1.115 63 V HN 1.139 nan 8.190 nan 0.000 0.436 64 S N 7.001 122.729 115.700 0.048 0.000 2.410 64 S HA 0.603 5.073 4.470 0.000 0.000 0.304 64 S C -0.185 174.438 174.600 0.038 0.000 1.095 64 S CA -0.449 57.773 58.200 0.036 0.000 1.089 64 S CB 0.440 63.654 63.200 0.022 0.000 0.968 64 S HN 0.633 nan 8.310 nan 0.000 0.480 65 L N 5.094 126.343 121.223 0.045 0.000 2.485 65 L HA 0.116 4.456 4.340 0.000 0.000 0.275 65 L C -1.337 175.519 176.870 -0.023 0.000 1.207 65 L CA -1.395 53.462 54.840 0.027 0.000 0.855 65 L CB -0.084 42.000 42.059 0.041 0.000 1.114 65 L HN 0.389 nan 8.230 nan 0.000 0.485 66 P HA -0.173 nan 4.420 nan 0.000 0.216 66 P C 0.891 178.055 177.300 -0.227 0.000 1.153 66 P CA 1.489 64.438 63.100 -0.252 0.000 0.858 66 P CB 0.094 31.507 31.700 -0.479 0.000 0.789 67 H N -1.741 117.394 119.070 0.109 0.000 2.549 67 H HA 0.355 4.911 4.556 0.000 0.000 0.279 67 H C 1.330 176.777 175.328 0.199 0.000 1.018 67 H CA 0.521 56.668 56.048 0.164 0.000 1.175 67 H CB -0.499 29.413 29.762 0.251 0.000 1.485 67 H HN 0.084 nan 8.280 nan 0.000 0.543 68 G N 1.069 109.978 108.800 0.183 0.000 2.939 68 G HA2 -0.289 3.671 3.960 0.000 0.000 0.278 68 G HA3 -0.289 3.671 3.960 0.000 0.000 0.278 68 G C 0.820 175.809 174.900 0.148 0.000 1.487 68 G CA -0.069 45.116 45.100 0.142 0.000 0.935 68 G HN 0.400 nan 8.290 nan 0.000 0.553 69 L N 1.527 122.800 121.223 0.083 0.000 2.552 69 L HA 0.208 4.548 4.340 0.000 0.000 0.227 69 L C 2.251 179.220 176.870 0.165 0.000 1.146 69 L CA 0.881 55.738 54.840 0.029 0.000 0.858 69 L CB -0.720 41.341 42.059 0.003 0.000 0.969 69 L HN 1.790 nan 8.230 nan 0.000 0.451 70 G N 1.979 110.938 108.800 0.265 0.000 2.334 70 G HA2 -0.308 3.652 3.960 0.000 0.000 0.279 70 G HA3 -0.308 3.652 3.960 0.000 0.000 0.279 70 G C -0.008 175.015 174.900 0.205 0.000 0.918 70 G CA 0.928 46.206 45.100 0.297 0.000 1.314 70 G HN 0.459 nan 8.290 nan 0.000 0.463 71 K N -0.898 119.575 120.400 0.121 0.000 2.210 71 K HA 0.591 4.911 4.320 0.000 0.000 0.256 71 K C -0.858 175.777 176.600 0.058 0.000 0.854 71 K CA -0.903 55.436 56.287 0.087 0.000 0.706 71 K CB 0.913 33.456 32.500 0.072 0.000 1.474 71 K HN 0.184 nan 8.250 nan 0.000 0.371 72 Q N 0.809 120.635 119.800 0.043 0.000 2.348 72 Q HA 0.612 4.952 4.340 0.000 0.000 0.271 72 Q C -2.022 173.993 176.000 0.026 0.000 1.067 72 Q CA -0.681 55.141 55.803 0.032 0.000 0.839 72 Q CB 2.255 31.010 28.738 0.028 0.000 1.354 72 Q HN 0.269 nan 8.270 nan 0.000 0.447 73 V N 4.235 124.163 119.914 0.022 0.000 2.653 73 V HA 0.495 4.615 4.120 0.000 0.000 0.298 73 V C -1.755 174.351 176.094 0.020 0.000 1.097 73 V CA -0.631 61.683 62.300 0.022 0.000 0.908 73 V CB 1.595 33.428 31.823 0.018 0.000 1.024 73 V HN 0.863 nan 8.190 nan 0.000 0.435 74 R N 6.089 126.613 120.500 0.039 0.000 2.565 74 R HA 0.480 4.820 4.340 0.000 0.000 0.286 74 R C -0.405 175.932 176.300 0.062 0.000 1.256 74 R CA -0.522 55.601 56.100 0.040 0.000 1.238 74 R CB 0.769 31.129 30.300 0.100 0.000 1.153 74 R HN 0.472 nan 8.270 nan 0.000 0.553 75 V N 3.177 123.099 119.914 0.014 0.000 2.928 75 V HA -0.084 4.036 4.120 0.000 0.000 0.307 75 V C 0.394 176.510 176.094 0.036 0.000 1.105 75 V CA 0.261 62.568 62.300 0.011 0.000 1.223 75 V CB 0.450 32.267 31.823 -0.012 0.000 0.930 75 V HN 0.521 nan 8.190 nan 0.000 0.499 76 L N 3.905 125.128 121.223 0.001 0.000 2.365 76 L HA 0.838 5.178 4.340 0.000 0.000 0.273 76 L C -0.060 176.798 176.870 -0.021 0.000 1.000 76 L CA -0.069 54.769 54.840 -0.003 0.000 0.819 76 L CB 1.558 43.477 42.059 -0.233 0.000 1.284 76 L HN 0.784 nan 8.230 nan 0.000 0.418 77 A N 5.625 128.463 122.820 0.030 0.000 2.350 77 A HA 0.873 5.193 4.320 0.000 0.000 0.324 77 A C -0.940 176.655 177.584 0.017 0.000 1.118 77 A CA -0.408 51.639 52.037 0.016 0.000 0.783 77 A CB 0.948 19.968 19.000 0.033 0.000 1.236 77 A HN 0.636 nan 8.150 nan 0.000 0.457 78 I N 1.810 122.380 120.570 0.001 0.000 2.603 78 I HA 0.470 4.640 4.170 0.000 0.000 0.276 78 I C 0.252 176.377 176.117 0.012 0.000 1.133 78 I CA 0.004 61.307 61.300 0.005 0.000 1.070 78 I CB 1.182 39.172 38.000 -0.016 0.000 1.215 78 I HN 0.784 nan 8.210 nan 0.000 0.487 79 A N 5.232 128.069 122.820 0.028 0.000 2.793 79 A HA 0.860 5.180 4.320 0.000 0.000 0.236 79 A C -0.824 176.788 177.584 0.047 0.000 1.242 79 A CA -0.601 51.462 52.037 0.042 0.000 0.885 79 A CB 1.842 20.870 19.000 0.048 0.000 1.436 79 A HN 0.477 nan 8.150 nan 0.000 0.483 80 K N -0.884 119.550 120.400 0.057 0.000 2.637 80 K HA 0.481 4.801 4.320 0.000 0.000 0.248 80 K C 0.446 177.069 176.600 0.038 0.000 0.971 80 K CA 0.354 56.670 56.287 0.047 0.000 0.858 80 K CB 0.841 33.375 32.500 0.057 0.000 1.170 80 K HN 2.012 nan 8.250 nan 0.000 0.443 81 G N 3.955 112.772 108.800 0.027 0.000 2.629 81 G HA2 -0.482 3.478 3.960 0.000 0.000 0.313 81 G HA3 -0.482 3.478 3.960 0.000 0.000 0.313 81 G C 0.804 175.716 174.900 0.021 0.000 1.217 81 G CA 0.798 45.910 45.100 0.020 0.000 0.994 81 G HN 0.878 nan 8.290 nan 0.000 0.549 82 E N -0.005 120.205 120.200 0.016 0.000 2.279 82 E HA -0.274 4.076 4.350 0.000 0.000 0.205 82 E C 1.927 178.541 176.600 0.025 0.000 1.028 82 E CA 1.756 58.164 56.400 0.015 0.000 0.830 82 E CB -0.192 29.511 29.700 0.006 0.000 0.736 82 E HN 0.441 nan 8.360 nan 0.000 0.478 83 K N 0.530 120.952 120.400 0.037 0.000 2.305 83 K HA 0.124 4.444 4.320 0.000 0.000 0.199 83 K C 2.077 178.700 176.600 0.039 0.000 1.047 83 K CA 0.420 56.736 56.287 0.049 0.000 0.976 83 K CB -0.035 32.512 32.500 0.078 0.000 0.765 83 K HN 0.340 nan 8.250 nan 0.000 0.474 84 I N 0.865 121.456 120.570 0.034 0.000 2.361 84 I HA -0.277 3.893 4.170 0.000 0.000 0.251 84 I C 1.782 177.915 176.117 0.026 0.000 1.133 84 I CA 1.258 62.577 61.300 0.031 0.000 1.413 84 I CB -0.065 37.953 38.000 0.029 0.000 1.073 84 I HN 0.081 nan 8.210 nan 0.000 0.424 85 K N 0.837 121.251 120.400 0.023 0.000 2.005 85 K HA -0.161 4.159 4.320 0.000 0.000 0.206 85 K C 1.974 178.584 176.600 0.018 0.000 1.044 85 K CA 1.024 57.322 56.287 0.018 0.000 0.942 85 K CB -0.278 32.231 32.500 0.015 0.000 0.727 85 K HN 0.144 nan 8.250 nan 0.000 0.439 86 E N 0.412 120.624 120.200 0.020 0.000 2.284 86 E HA -0.252 4.098 4.350 0.000 0.000 0.200 86 E C 1.525 178.136 176.600 0.018 0.000 1.008 86 E CA 1.120 57.532 56.400 0.020 0.000 0.829 86 E CB 0.019 29.735 29.700 0.027 0.000 0.744 86 E HN 0.366 nan 8.360 nan 0.000 0.491 87 A N 0.710 123.542 122.820 0.019 0.000 1.878 87 A HA -0.081 4.239 4.320 0.000 0.000 0.213 87 A C 1.894 179.484 177.584 0.009 0.000 1.192 87 A CA 0.973 53.019 52.037 0.015 0.000 0.619 87 A CB -0.254 18.759 19.000 0.021 0.000 0.837 87 A HN 0.259 nan 8.150 nan 0.000 0.446 88 E N 0.195 120.402 120.200 0.013 0.000 2.051 88 E HA -0.214 4.136 4.350 0.000 0.000 0.192 88 E C 1.962 178.563 176.600 0.001 0.000 0.991 88 E CA 1.503 57.907 56.400 0.007 0.000 0.799 88 E CB -0.204 29.504 29.700 0.013 0.000 0.748 88 E HN 0.719 nan 8.360 nan 0.000 0.449 89 E N 0.666 120.869 120.200 0.005 0.000 2.077 89 E HA -0.175 4.175 4.350 0.000 0.000 0.193 89 E C 2.077 178.678 176.600 0.001 0.000 0.989 89 E CA 0.887 57.289 56.400 0.004 0.000 0.800 89 E CB -0.164 29.541 29.700 0.007 0.000 0.746 89 E HN 0.218 nan 8.360 nan 0.000 0.452 90 A N 0.414 123.235 122.820 0.003 0.000 2.076 90 A HA -0.016 4.304 4.320 0.000 0.000 0.220 90 A C 1.926 179.506 177.584 -0.006 0.000 1.160 90 A CA 1.444 53.481 52.037 0.001 0.000 0.653 90 A CB -0.522 18.480 19.000 0.003 0.000 0.801 90 A HN 0.423 nan 8.150 nan 0.000 0.455 91 G N -2.890 105.903 108.800 -0.012 0.000 2.154 91 G HA2 0.196 4.156 3.960 0.000 0.000 0.186 91 G HA3 0.196 4.156 3.960 0.000 0.000 0.186 91 G C 0.327 175.202 174.900 -0.042 0.000 1.000 91 G CA 0.161 45.246 45.100 -0.024 0.000 0.664 91 G HN 1.586 nan 8.290 nan 0.000 0.513 92 A N 0.199 122.998 122.820 -0.035 0.000 2.546 92 A HA 0.495 4.815 4.320 0.000 0.000 0.243 92 A C 1.156 178.674 177.584 -0.110 0.000 1.063 92 A CA 1.199 53.207 52.037 -0.049 0.000 0.757 92 A CB 0.160 19.151 19.000 -0.015 0.000 0.991 92 A HN 0.273 nan 8.150 nan 0.000 0.503 93 D N -0.034 120.240 120.400 -0.212 0.000 2.178 93 D HA -0.021 4.619 4.640 0.000 0.000 0.202 93 D C -0.586 175.279 176.300 -0.724 0.000 0.974 93 D CA 2.020 55.711 54.000 -0.514 0.000 0.841 93 D CB -0.063 40.315 40.800 -0.705 0.000 0.953 93 D HN 0.596 nan 8.370 nan 0.000 0.478 94 Y N -0.382 119.980 120.300 0.103 0.000 2.445 94 Y HA 0.398 4.948 4.550 0.000 0.000 0.332 94 Y C -0.379 175.571 175.900 0.083 0.000 1.037 94 Y CA -1.022 57.154 58.100 0.128 0.000 1.296 94 Y CB 0.887 39.505 38.460 0.263 0.000 1.099 94 Y HN -0.357 nan 8.280 nan 0.000 0.496 95 V N 1.924 121.936 119.914 0.163 0.000 2.973 95 V HA 0.998 5.118 4.120 0.000 0.000 0.314 95 V C 0.549 176.701 176.094 0.095 0.000 1.066 95 V CA 0.064 62.424 62.300 0.099 0.000 1.021 95 V CB 1.486 33.343 31.823 0.056 0.000 1.076 95 V HN 0.916 nan 8.190 nan 0.000 0.462 96 G N 0.303 109.143 108.800 0.066 0.000 2.498 96 G HA2 0.610 4.570 3.960 0.000 0.000 0.181 96 G HA3 0.610 4.570 3.960 0.000 0.000 0.181 96 G C -0.414 174.509 174.900 0.039 0.000 1.169 96 G CA 0.319 45.450 45.100 0.051 0.000 0.992 96 G HN 1.204 nan 8.290 nan 0.000 0.490 97 G N -1.485 107.335 108.800 0.033 0.000 2.911 97 G HA2 0.539 4.499 3.960 0.000 0.000 0.299 97 G HA3 0.539 4.499 3.960 0.000 0.000 0.299 97 G C 0.042 174.956 174.900 0.024 0.000 1.283 97 G CA 0.295 45.412 45.100 0.028 0.000 0.805 97 G HN 0.519 nan 8.290 nan 0.000 0.548 98 E N 0.120 120.333 120.200 0.022 0.000 2.472 98 E HA -0.052 4.298 4.350 0.000 0.000 0.200 98 E C 0.751 177.362 176.600 0.019 0.000 1.046 98 E CA 0.584 56.995 56.400 0.019 0.000 0.871 98 E CB 0.125 29.836 29.700 0.018 0.000 0.806 98 E HN 0.543 nan 8.360 nan 0.000 0.533 99 E N 0.462 120.673 120.200 0.018 0.000 2.301 99 E HA -0.006 4.344 4.350 0.000 0.000 0.195 99 E C 0.615 177.223 176.600 0.014 0.000 1.171 99 E CA 0.002 56.410 56.400 0.013 0.000 1.142 99 E CB 0.279 29.985 29.700 0.010 0.000 1.218 99 E HN 0.262 nan 8.360 nan 0.000 0.448 100 I N -1.054 119.531 120.570 0.024 0.000 4.916 100 I HA -0.002 4.168 4.170 0.000 0.000 0.335 100 I C 1.453 177.604 176.117 0.056 0.000 1.274 100 I CA 0.027 61.348 61.300 0.036 0.000 1.365 100 I CB -0.183 37.850 38.000 0.054 0.000 1.395 100 I HN 0.092 nan 8.210 nan 0.000 0.485 101 I N 1.841 122.437 120.570 0.043 0.000 2.597 101 I HA -0.286 3.884 4.170 0.000 0.000 0.262 101 I C 2.542 178.696 176.117 0.062 0.000 1.194 101 I CA 1.451 62.779 61.300 0.047 0.000 1.437 101 I CB -0.691 37.327 38.000 0.030 0.000 1.096 101 I HN 0.253 nan 8.210 nan 0.000 0.451 102 Q N 1.038 120.869 119.800 0.052 0.000 1.946 102 Q HA -0.155 4.185 4.340 0.000 0.000 0.199 102 Q C 2.225 178.270 176.000 0.074 0.000 0.979 102 Q CA 1.753 57.584 55.803 0.048 0.000 0.834 102 Q CB -0.288 28.463 28.738 0.022 0.000 0.899 102 Q HN 0.312 nan 8.270 nan 0.000 0.431 103 K N -0.223 120.216 120.400 0.066 0.000 2.049 103 K HA -0.221 4.099 4.320 0.000 0.000 0.219 103 K C 2.025 178.770 176.600 0.241 0.000 1.056 103 K CA 2.105 58.444 56.287 0.086 0.000 0.946 103 K CB -0.478 32.003 32.500 -0.031 0.000 0.723 103 K HN 0.306 nan 8.250 nan 0.000 0.453 104 I N 0.561 121.338 120.570 0.344 0.000 2.394 104 I HA -0.222 3.948 4.170 0.000 0.000 0.251 104 I C 2.078 178.317 176.117 0.203 0.000 1.136 104 I CA 0.376 61.895 61.300 0.364 0.000 1.425 104 I CB -0.137 38.073 38.000 0.349 0.000 1.079 104 I HN 0.160 nan 8.210 nan 0.000 0.425 105 L N 0.454 121.762 121.223 0.142 0.000 2.549 105 L HA -0.132 4.208 4.340 0.000 0.000 0.229 105 L C 1.453 178.370 176.870 0.079 0.000 1.158 105 L CA 1.762 56.657 54.840 0.091 0.000 0.842 105 L CB -0.664 41.434 42.059 0.065 0.000 0.952 105 L HN 0.195 nan 8.230 nan 0.000 0.452 106 D N -1.626 118.831 120.400 0.096 0.000 2.431 106 D HA 0.257 4.897 4.640 0.000 0.000 0.227 106 D C 1.617 177.965 176.300 0.080 0.000 1.030 106 D CA 1.096 55.140 54.000 0.073 0.000 0.897 106 D CB 0.988 41.824 40.800 0.061 0.000 1.058 106 D HN 0.339 nan 8.370 nan 0.000 0.500 107 G N -0.011 108.862 108.800 0.122 0.000 4.111 107 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 107 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 107 G C -0.669 174.318 174.900 0.144 0.000 0.822 107 G CA -0.621 44.540 45.100 0.102 0.000 0.845 107 G HN 0.081 nan 8.290 nan 0.000 0.533 108 W N 2.951 124.255 121.300 0.006 0.000 2.489 108 W HA 0.598 5.258 4.660 0.000 0.000 0.327 108 W C 0.626 177.136 176.519 -0.015 0.000 1.436 108 W CA 0.107 57.450 57.345 -0.004 0.000 1.315 108 W CB 0.498 29.973 29.460 0.025 0.000 1.373 108 W HN 0.014 nan 8.180 nan 0.000 0.557 109 M N 4.528 123.764 119.600 -0.605 0.000 2.327 109 M HA 0.025 4.505 4.480 0.000 0.000 0.365 109 M C -0.012 175.431 176.300 -1.428 0.000 0.992 109 M CA 0.039 54.658 55.300 -1.135 0.000 0.985 109 M CB -0.166 32.048 32.600 -0.642 0.000 1.673 109 M HN 0.250 nan 8.290 nan 0.000 0.586 110 D N 2.756 122.472 120.400 -1.139 0.000 2.745 110 D HA 0.202 4.842 4.640 0.000 0.000 0.229 110 D C -0.603 175.394 176.300 -0.504 0.000 1.088 110 D CA 0.494 54.123 54.000 -0.617 0.000 1.054 110 D CB -0.598 40.121 40.800 -0.135 0.000 1.132 110 D HN 0.197 nan 8.370 nan 0.000 0.464 111 F N -2.108 117.609 119.950 -0.388 0.000 2.619 111 F HA 0.385 4.912 4.527 0.000 0.000 0.308 111 F C 0.182 175.904 175.800 -0.130 0.000 1.097 111 F CA -1.328 56.539 58.000 -0.221 0.000 0.953 111 F CB 0.954 39.748 39.000 -0.343 0.000 1.287 111 F HN -0.374 nan 8.300 nan 0.000 0.446 112 D N 1.368 121.897 120.400 0.216 0.000 2.278 112 D HA 0.358 4.998 4.640 0.000 0.000 0.228 112 D C 0.532 176.926 176.300 0.157 0.000 1.020 112 D CA 1.699 55.776 54.000 0.127 0.000 0.922 112 D CB -0.044 40.798 40.800 0.070 0.000 1.051 112 D HN 0.776 nan 8.370 nan 0.000 0.452 113 A N -0.089 122.794 122.820 0.105 0.000 2.282 113 A HA 0.633 4.953 4.320 0.000 0.000 0.319 113 A C -0.924 176.649 177.584 -0.020 0.000 1.121 113 A CA -0.394 51.669 52.037 0.043 0.000 0.836 113 A CB 1.411 20.419 19.000 0.013 0.000 1.146 113 A HN 0.032 nan 8.150 nan 0.000 0.494 114 V N 2.289 122.163 119.914 -0.067 0.000 2.498 114 V HA 0.432 4.552 4.120 0.000 0.000 0.283 114 V C -0.334 175.699 176.094 -0.102 0.000 1.015 114 V CA -0.442 61.764 62.300 -0.156 0.000 0.867 114 V CB 0.942 32.606 31.823 -0.265 0.000 1.025 114 V HN 0.982 nan 8.190 nan 0.000 0.441 115 V N 1.603 121.467 119.914 -0.084 0.000 2.994 115 V HA 1.103 5.223 4.120 0.000 0.000 0.318 115 V C 0.067 176.121 176.094 -0.068 0.000 1.085 115 V CA -0.665 61.594 62.300 -0.068 0.000 0.998 115 V CB 1.797 33.589 31.823 -0.052 0.000 1.063 115 V HN 1.197 nan 8.190 nan 0.000 0.447 116 A N 1.299 124.076 122.820 -0.071 0.000 2.612 116 A HA 0.841 5.161 4.320 0.000 0.000 0.293 116 A C -0.300 177.225 177.584 -0.098 0.000 1.075 116 A CA -0.124 51.873 52.037 -0.065 0.000 0.680 116 A CB 1.446 20.410 19.000 -0.061 0.000 1.279 116 A HN 1.571 nan 8.150 nan 0.000 0.411 117 T N -0.395 114.111 114.554 -0.080 0.000 2.882 117 T HA 0.552 4.902 4.350 0.000 0.000 0.287 117 T C -2.221 172.374 174.700 -0.174 0.000 0.992 117 T CA -1.725 60.280 62.100 -0.158 0.000 1.076 117 T CB 1.230 70.120 68.868 0.036 0.000 0.961 117 T HN 0.216 nan 8.240 nan 0.000 0.490 118 P HA -0.092 nan 4.420 nan 0.000 0.222 118 P C 0.634 177.981 177.300 0.079 0.000 1.142 118 P CA 1.007 63.976 63.100 -0.218 0.000 0.788 118 P CB -0.176 31.261 31.700 -0.439 0.000 0.767 119 D N -1.739 118.813 120.400 0.254 0.000 2.340 119 D HA -0.031 4.609 4.640 0.000 0.000 0.220 119 D C 0.818 177.186 176.300 0.113 0.000 1.039 119 D CA 0.158 54.300 54.000 0.236 0.000 0.866 119 D CB -0.409 40.566 40.800 0.292 0.000 0.913 119 D HN 0.168 nan 8.370 nan 0.000 0.523 120 V N -3.572 116.384 119.914 0.070 0.000 3.293 120 V HA 0.300 4.420 4.120 0.000 0.000 0.381 120 V C 0.966 177.067 176.094 0.013 0.000 1.465 120 V CA -0.519 61.803 62.300 0.038 0.000 1.331 120 V CB 0.240 32.083 31.823 0.034 0.000 1.160 120 V HN -0.018 nan 8.190 nan 0.000 0.565 121 M N 1.014 120.619 119.600 0.008 0.000 2.388 121 M HA 0.247 4.727 4.480 0.000 0.000 0.265 121 M C 2.186 178.485 176.300 -0.001 0.000 1.088 121 M CA 1.582 56.876 55.300 -0.011 0.000 1.134 121 M CB -1.124 31.460 32.600 -0.026 0.000 1.384 121 M HN 0.563 nan 8.290 nan 0.000 0.447 122 G N 0.895 109.701 108.800 0.010 0.000 2.628 122 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 122 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 122 G C 1.615 176.519 174.900 0.007 0.000 1.240 122 G CA 1.674 46.781 45.100 0.011 0.000 0.792 122 G HN 0.518 nan 8.290 nan 0.000 0.593 123 A N -0.444 122.381 122.820 0.009 0.000 1.930 123 A HA 0.159 4.479 4.320 0.000 0.000 0.217 123 A C 2.579 180.166 177.584 0.004 0.000 1.175 123 A CA 1.806 53.848 52.037 0.009 0.000 0.627 123 A CB -0.480 18.527 19.000 0.011 0.000 0.815 123 A HN 0.325 nan 8.150 nan 0.000 0.443 124 V N -0.196 119.716 119.914 -0.002 0.000 2.515 124 V HA -0.141 3.979 4.120 0.000 0.000 0.250 124 V C 2.665 178.752 176.094 -0.012 0.000 1.058 124 V CA 1.794 64.087 62.300 -0.011 0.000 1.064 124 V CB -1.167 30.642 31.823 -0.023 0.000 0.675 124 V HN 0.604 nan 8.190 nan 0.000 0.461 125 G N -1.063 107.732 108.800 -0.008 0.000 2.430 125 G HA2 -0.106 3.854 3.960 0.000 0.000 0.216 125 G HA3 -0.106 3.854 3.960 0.000 0.000 0.216 125 G C 1.723 176.623 174.900 -0.000 0.000 1.146 125 G CA 1.064 46.159 45.100 -0.007 0.000 0.793 125 G HN 0.524 nan 8.290 nan 0.000 0.537 126 S N 0.134 115.836 115.700 0.003 0.000 2.541 126 S HA 0.101 4.571 4.470 0.000 0.000 0.219 126 S C 1.668 176.274 174.600 0.010 0.000 1.025 126 S CA 0.083 58.287 58.200 0.007 0.000 0.917 126 S CB 0.006 63.211 63.200 0.008 0.000 0.859 126 S HN 0.210 nan 8.310 nan 0.000 0.584 127 K N 1.354 121.761 120.400 0.011 0.000 2.699 127 K HA 0.154 4.474 4.320 0.000 0.000 0.205 127 K C -0.254 176.357 176.600 0.019 0.000 1.008 127 K CA 0.500 56.797 56.287 0.016 0.000 1.100 127 K CB -0.266 32.244 32.500 0.017 0.000 0.878 127 K HN 0.286 nan 8.250 nan 0.000 0.496 128 L N -1.785 119.447 121.223 0.015 0.000 3.443 128 L HA 0.117 4.457 4.340 0.000 0.000 0.358 128 L C 0.934 177.813 176.870 0.014 0.000 1.338 128 L CA -0.336 54.515 54.840 0.018 0.000 0.905 128 L CB 1.078 43.142 42.059 0.007 0.000 1.317 128 L HN 0.105 nan 8.230 nan 0.000 0.602 129 G N -0.446 108.362 108.800 0.014 0.000 3.088 129 G HA2 -0.028 3.932 3.960 0.000 0.000 0.217 129 G HA3 -0.028 3.932 3.960 0.000 0.000 0.217 129 G C 1.133 176.043 174.900 0.016 0.000 1.159 129 G CA -0.092 45.015 45.100 0.012 0.000 0.760 129 G HN 0.058 nan 8.290 nan 0.000 0.550 130 R N 0.088 120.600 120.500 0.020 0.000 2.546 130 R HA 0.509 4.849 4.340 0.000 0.000 0.320 130 R C 1.052 177.368 176.300 0.026 0.000 1.021 130 R CA 0.060 56.172 56.100 0.020 0.000 1.088 130 R CB -0.330 29.981 30.300 0.018 0.000 1.278 130 R HN 0.362 nan 8.270 nan 0.000 0.557 131 I N -1.434 119.158 120.570 0.036 0.000 4.916 131 I HA 0.079 4.249 4.170 0.000 0.000 0.335 131 I C 0.526 176.685 176.117 0.070 0.000 1.274 131 I CA 0.209 61.542 61.300 0.055 0.000 1.365 131 I CB 0.762 38.810 38.000 0.079 0.000 1.395 131 I HN -0.008 nan 8.210 nan 0.000 0.485 132 L N -0.018 121.236 121.223 0.052 0.000 2.966 132 L HA 0.417 4.757 4.340 0.000 0.000 0.262 132 L C 1.863 178.749 176.870 0.027 0.000 1.165 132 L CA 0.239 55.109 54.840 0.050 0.000 0.978 132 L CB 0.603 42.678 42.059 0.026 0.000 1.337 132 L HN 0.143 nan 8.230 nan 0.000 0.563 133 G N 1.374 110.187 108.800 0.022 0.000 2.471 133 G HA2 -0.009 3.951 3.960 0.000 0.000 0.211 133 G HA3 -0.009 3.951 3.960 0.000 0.000 0.211 133 G C -0.932 173.977 174.900 0.016 0.000 1.194 133 G CA 0.483 45.592 45.100 0.016 0.000 0.816 133 G HN 0.188 nan 8.290 nan 0.000 0.545 134 P HA 0.098 nan 4.420 nan 0.000 0.239 134 P C 0.865 178.170 177.300 0.009 0.000 1.184 134 P CA 0.738 63.844 63.100 0.011 0.000 0.760 134 P CB 0.293 31.998 31.700 0.007 0.000 0.884 135 R N -2.402 118.107 120.500 0.015 0.000 2.549 135 R HA 0.370 4.710 4.340 0.000 0.000 0.344 135 R C 1.499 177.812 176.300 0.021 0.000 0.979 135 R CA 0.463 56.572 56.100 0.015 0.000 1.140 135 R CB -0.688 29.623 30.300 0.018 0.000 1.377 135 R HN 0.035 nan 8.270 nan 0.000 0.541 136 G N 1.048 109.860 108.800 0.020 0.000 2.284 136 G HA2 -0.371 3.589 3.960 0.000 0.000 0.268 136 G HA3 -0.371 3.589 3.960 0.000 0.000 0.268 136 G C 1.002 175.911 174.900 0.014 0.000 0.980 136 G CA 0.890 46.000 45.100 0.016 0.000 0.631 136 G HN 0.353 nan 8.290 nan 0.000 0.548 137 L N 0.342 121.583 121.223 0.030 0.000 2.351 137 L HA 0.041 4.381 4.340 0.000 0.000 0.220 137 L C 1.728 178.595 176.870 -0.004 0.000 1.127 137 L CA 0.267 55.127 54.840 0.033 0.000 0.786 137 L CB -0.352 41.770 42.059 0.106 0.000 0.914 137 L HN 0.395 nan 8.230 nan 0.000 0.443 138 L N 2.909 124.130 121.223 -0.003 0.000 2.562 138 L HA 0.167 4.507 4.340 0.000 0.000 0.271 138 L C -1.993 174.859 176.870 -0.031 0.000 1.167 138 L CA -1.208 53.621 54.840 -0.019 0.000 0.917 138 L CB 0.143 42.197 42.059 -0.008 0.000 1.187 138 L HN -0.144 nan 8.230 nan 0.000 0.482 139 P HA -0.037 nan 4.420 nan 0.000 0.255 139 P C -0.744 176.527 177.300 -0.047 0.000 1.161 139 P CA 0.634 63.702 63.100 -0.054 0.000 0.768 139 P CB 0.218 31.878 31.700 -0.067 0.000 0.746 140 N N 4.683 123.357 118.700 -0.044 0.000 2.258 140 N HA 0.267 5.007 4.740 0.000 0.000 0.299 140 N C -2.045 173.439 175.510 -0.043 0.000 1.047 140 N CA -2.405 50.623 53.050 -0.037 0.000 0.814 140 N CB 1.952 40.425 38.487 -0.023 0.000 1.413 140 N HN -0.014 nan 8.380 nan 0.000 0.478 141 P HA -0.075 nan 4.420 nan 0.000 0.216 141 P C 0.246 177.528 177.300 -0.029 0.000 1.150 141 P CA 1.562 64.637 63.100 -0.042 0.000 0.843 141 P CB 0.344 32.023 31.700 -0.034 0.000 0.787 142 K N -1.103 119.287 120.400 -0.017 0.000 2.546 142 K HA 0.278 4.598 4.320 0.000 0.000 0.198 142 K C 1.086 177.669 176.600 -0.027 0.000 1.028 142 K CA 0.249 56.533 56.287 -0.006 0.000 1.150 142 K CB 0.054 32.563 32.500 0.015 0.000 0.876 142 K HN 0.073 nan 8.250 nan 0.000 0.508 143 A N 0.022 122.817 122.820 -0.041 0.000 2.551 143 A HA 0.310 4.630 4.320 0.000 0.000 0.252 143 A C 1.059 178.604 177.584 -0.065 0.000 1.199 143 A CA 0.249 52.250 52.037 -0.060 0.000 0.972 143 A CB 0.305 19.276 19.000 -0.047 0.000 1.153 143 A HN 0.274 nan 8.150 nan 0.000 0.559 144 G N -0.109 108.658 108.800 -0.056 0.000 2.305 144 G HA2 -0.258 3.702 3.960 0.000 0.000 0.287 144 G HA3 -0.258 3.702 3.960 0.000 0.000 0.287 144 G C 0.544 175.410 174.900 -0.056 0.000 1.036 144 G CA 1.065 46.133 45.100 -0.053 0.000 0.887 144 G HN 0.658 nan 8.290 nan 0.000 0.505 145 T N -1.568 112.949 114.554 -0.061 0.000 3.003 145 T HA 0.376 4.726 4.350 0.000 0.000 0.261 145 T C 0.534 175.183 174.700 -0.084 0.000 1.003 145 T CA 0.530 62.591 62.100 -0.064 0.000 0.917 145 T CB 1.258 70.092 68.868 -0.057 0.000 1.084 145 T HN 0.389 nan 8.240 nan 0.000 0.522 146 V N 2.010 121.864 119.914 -0.099 0.000 2.349 146 V HA 0.828 4.948 4.120 0.000 0.000 0.284 146 V C 0.286 176.260 176.094 -0.199 0.000 1.014 146 V CA -0.439 61.773 62.300 -0.146 0.000 0.826 146 V CB 0.959 32.705 31.823 -0.130 0.000 1.009 146 V HN 0.499 nan 8.190 nan 0.000 0.431 147 G N 2.399 111.033 108.800 -0.277 0.000 2.451 147 G HA2 0.488 4.448 3.960 0.000 0.000 0.292 147 G HA3 0.488 4.448 3.960 0.000 0.000 0.292 147 G C -0.746 173.915 174.900 -0.400 0.000 1.427 147 G CA -0.415 44.478 45.100 -0.346 0.000 0.792 147 G HN 0.228 nan 8.290 nan 0.000 0.498 148 F N 0.021 119.969 119.950 -0.004 0.000 2.582 148 F HA 0.162 4.689 4.527 0.000 0.000 0.290 148 F C 2.120 177.918 175.800 -0.003 0.000 1.115 148 F CA 0.449 58.448 58.000 -0.003 0.000 1.445 148 F CB 0.176 39.175 39.000 -0.002 0.000 1.126 148 F HN 0.551 nan 8.300 nan 0.000 0.574 149 N N 1.165 119.952 118.700 0.144 0.000 2.652 149 N HA -0.017 4.723 4.740 0.000 0.000 0.259 149 N C 1.420 176.957 175.510 0.045 0.000 1.240 149 N CA -0.016 53.085 53.050 0.085 0.000 0.951 149 N CB -0.293 38.230 38.487 0.061 0.000 1.281 149 N HN 0.136 nan 8.380 nan 0.000 0.507 150 I N 1.093 121.689 120.570 0.044 0.000 2.479 150 I HA -0.181 3.989 4.170 0.000 0.000 0.258 150 I C 2.054 178.180 176.117 0.015 0.000 1.165 150 I CA 0.908 62.217 61.300 0.016 0.000 1.422 150 I CB -0.526 37.486 38.000 0.019 0.000 1.087 150 I HN 0.474 nan 8.210 nan 0.000 0.441 151 G N -0.650 108.164 108.800 0.024 0.000 2.404 151 G HA2 -0.248 3.712 3.960 0.000 0.000 0.215 151 G HA3 -0.248 3.712 3.960 0.000 0.000 0.215 151 G C 1.574 176.481 174.900 0.012 0.000 1.174 151 G CA 0.643 45.754 45.100 0.017 0.000 0.780 151 G HN 0.490 nan 8.290 nan 0.000 0.537 152 E N 0.269 120.477 120.200 0.015 0.000 2.072 152 E HA -0.088 4.262 4.350 0.000 0.000 0.191 152 E C 2.544 179.147 176.600 0.005 0.000 0.985 152 E CA 0.650 57.057 56.400 0.011 0.000 0.801 152 E CB -0.147 29.561 29.700 0.014 0.000 0.750 152 E HN 0.508 nan 8.360 nan 0.000 0.452 153 I N 0.979 121.550 120.570 0.001 0.000 2.113 153 I HA -0.302 3.868 4.170 0.000 0.000 0.238 153 I C 2.618 178.729 176.117 -0.009 0.000 1.070 153 I CA 1.003 62.298 61.300 -0.009 0.000 1.332 153 I CB -0.362 37.626 38.000 -0.019 0.000 1.044 153 I HN 0.130 nan 8.210 nan 0.000 0.402 154 I N 0.402 120.967 120.570 -0.008 0.000 2.236 154 I HA -0.344 3.826 4.170 0.000 0.000 0.249 154 I C 2.776 178.890 176.117 -0.005 0.000 1.102 154 I CA 1.556 62.851 61.300 -0.008 0.000 1.365 154 I CB -0.460 37.536 38.000 -0.006 0.000 1.051 154 I HN 0.235 nan 8.210 nan 0.000 0.420 155 R N 0.269 120.769 120.500 -0.001 0.000 2.073 155 R HA -0.158 4.182 4.340 0.000 0.000 0.229 155 R C 2.225 178.527 176.300 0.004 0.000 1.120 155 R CA 1.145 57.246 56.100 0.002 0.000 0.967 155 R CB -0.260 30.043 30.300 0.005 0.000 0.862 155 R HN 0.403 nan 8.270 nan 0.000 0.436 156 E N 0.947 121.149 120.200 0.002 0.000 2.204 156 E HA -0.182 4.168 4.350 0.000 0.000 0.195 156 E C 1.674 178.274 176.600 0.001 0.000 0.990 156 E CA 0.894 57.296 56.400 0.002 0.000 0.821 156 E CB 0.065 29.764 29.700 -0.001 0.000 0.750 156 E HN 0.309 nan 8.360 nan 0.000 0.477 157 I N 0.832 121.400 120.570 -0.003 0.000 2.185 157 I HA -0.235 3.935 4.170 0.000 0.000 0.235 157 I C 2.373 178.492 176.117 0.004 0.000 1.069 157 I CA 1.044 62.341 61.300 -0.004 0.000 1.354 157 I CB -0.276 37.719 38.000 -0.009 0.000 1.093 157 I HN -0.043 nan 8.210 nan 0.000 0.411 158 K N 1.384 121.787 120.400 0.004 0.000 2.286 158 K HA -0.171 4.149 4.320 0.000 0.000 0.203 158 K C 2.158 178.769 176.600 0.018 0.000 1.045 158 K CA 1.359 57.652 56.287 0.009 0.000 0.935 158 K CB -0.381 32.121 32.500 0.004 0.000 0.737 158 K HN 0.367 nan 8.250 nan 0.000 0.460 159 A N 1.173 124.004 122.820 0.017 0.000 1.883 159 A HA -0.082 4.238 4.320 0.000 0.000 0.217 159 A C 1.566 179.172 177.584 0.037 0.000 1.186 159 A CA 1.889 53.941 52.037 0.025 0.000 0.624 159 A CB -0.414 18.598 19.000 0.020 0.000 0.822 159 A HN 0.468 nan 8.150 nan 0.000 0.444 160 G N -1.914 106.904 108.800 0.031 0.000 2.370 160 G HA2 0.090 4.050 3.960 0.000 0.000 0.225 160 G HA3 0.090 4.050 3.960 0.000 0.000 0.225 160 G C -0.222 174.694 174.900 0.026 0.000 1.109 160 G CA -0.005 45.118 45.100 0.038 0.000 0.871 160 G HN 0.554 nan 8.290 nan 0.000 0.498 161 R N 0.770 121.277 120.500 0.013 0.000 2.312 161 R HA 0.772 5.112 4.340 0.000 0.000 0.311 161 R C 0.579 176.874 176.300 -0.009 0.000 1.004 161 R CA -0.686 55.416 56.100 0.003 0.000 0.902 161 R CB 0.680 30.974 30.300 -0.009 0.000 1.073 161 R HN 0.475 nan 8.270 nan 0.000 0.457 162 I N -0.593 119.973 120.570 -0.006 0.000 2.750 162 I HA 0.522 4.692 4.170 0.000 0.000 0.308 162 I C -0.669 175.401 176.117 -0.078 0.000 1.016 162 I CA -0.914 60.375 61.300 -0.018 0.000 1.098 162 I CB 2.021 40.027 38.000 0.010 0.000 1.279 162 I HN 0.568 nan 8.210 nan 0.000 0.454 163 E N 4.001 124.146 120.200 -0.091 0.000 2.155 163 E HA 0.400 4.750 4.350 0.000 0.000 0.264 163 E C -1.589 174.956 176.600 -0.092 0.000 0.886 163 E CA -0.736 55.540 56.400 -0.205 0.000 0.752 163 E CB 1.320 30.937 29.700 -0.137 0.000 1.133 163 E HN 0.514 nan 8.360 nan 0.000 0.414 164 F N 2.317 122.306 119.950 0.066 0.000 2.403 164 F HA 0.687 5.214 4.527 0.000 0.000 0.326 164 F C -0.203 175.617 175.800 0.033 0.000 1.081 164 F CA -1.416 56.637 58.000 0.089 0.000 1.041 164 F CB 0.903 40.010 39.000 0.178 0.000 1.234 164 F HN 0.377 nan 8.300 nan 0.000 0.503 165 R N 2.758 123.455 120.500 0.328 0.000 3.270 165 R HA 0.102 4.442 4.340 0.000 0.000 0.299 165 R C -1.244 175.138 176.300 0.137 0.000 1.188 165 R CA -0.602 55.624 56.100 0.209 0.000 1.090 165 R CB 0.457 30.831 30.300 0.124 0.000 1.329 165 R HN 1.073 nan 8.270 nan 0.000 0.381 166 N N 2.158 120.916 118.700 0.098 0.000 2.283 166 N HA -0.111 4.629 4.740 0.000 0.000 0.236 166 N C -0.763 174.785 175.510 0.064 0.000 1.252 166 N CA 0.752 53.824 53.050 0.037 0.000 0.856 166 N CB 0.565 39.067 38.487 0.024 0.000 1.099 166 N HN 0.541 nan 8.380 nan 0.000 0.444 167 D N -1.174 119.264 120.400 0.063 0.000 2.385 167 D HA 0.185 4.825 4.640 0.000 0.000 0.254 167 D C 0.898 177.233 176.300 0.059 0.000 1.053 167 D CA -0.887 53.162 54.000 0.083 0.000 0.992 167 D CB 0.816 41.693 40.800 0.127 0.000 1.145 167 D HN 0.647 nan 8.370 nan 0.000 0.523 168 K N -1.007 119.425 120.400 0.053 0.000 2.520 168 K HA -0.198 4.122 4.320 0.000 0.000 0.197 168 K C 0.997 177.619 176.600 0.037 0.000 1.044 168 K CA 1.621 57.933 56.287 0.041 0.000 0.938 168 K CB -0.768 31.753 32.500 0.035 0.000 0.767 168 K HN 0.562 nan 8.250 nan 0.000 0.481 169 T N -3.674 110.905 114.554 0.042 0.000 3.051 169 T HA 0.225 4.575 4.350 0.000 0.000 0.255 169 T C 1.333 176.048 174.700 0.024 0.000 1.085 169 T CA 0.372 62.492 62.100 0.035 0.000 1.109 169 T CB 0.217 69.111 68.868 0.044 0.000 0.921 169 T HN 0.448 nan 8.240 nan 0.000 0.488 170 G N 0.871 109.683 108.800 0.020 0.000 2.167 170 G HA2 0.240 4.200 3.960 0.000 0.000 0.194 170 G HA3 0.240 4.200 3.960 0.000 0.000 0.194 170 G C -0.009 174.869 174.900 -0.036 0.000 1.027 170 G CA -0.269 44.830 45.100 -0.002 0.000 0.717 170 G HN 1.176 nan 8.290 nan 0.000 0.501 171 A N -0.555 122.239 122.820 -0.045 0.000 2.401 171 A HA 0.924 5.244 4.320 0.000 0.000 0.310 171 A C -0.402 177.002 177.584 -0.300 0.000 1.075 171 A CA -0.581 51.383 52.037 -0.122 0.000 0.746 171 A CB 1.852 20.837 19.000 -0.025 0.000 1.277 171 A HN 1.100 nan 8.150 nan 0.000 0.425 172 I N 1.024 121.328 120.570 -0.443 0.000 2.846 172 I HA 0.585 4.755 4.170 0.000 0.000 0.307 172 I C -0.915 174.739 176.117 -0.771 0.000 1.053 172 I CA -0.645 60.367 61.300 -0.481 0.000 1.050 172 I CB 1.796 39.696 38.000 -0.166 0.000 1.239 172 I HN 0.788 nan 8.210 nan 0.000 0.439 173 H N 4.108 123.207 119.070 0.047 0.000 2.980 173 H HA 0.843 5.399 4.556 0.000 0.000 0.367 173 H C -1.368 173.849 175.328 -0.185 0.000 1.206 173 H CA -1.124 54.840 56.048 -0.141 0.000 1.126 173 H CB 1.985 31.697 29.762 -0.084 0.000 1.838 173 H HN 0.663 nan 8.280 nan 0.000 0.552 174 A N 2.122 124.748 122.820 -0.324 0.000 2.562 174 A HA 0.338 4.658 4.320 0.000 0.000 0.305 174 A C -3.136 174.161 177.584 -0.478 0.000 1.059 174 A CA -1.120 50.666 52.037 -0.419 0.000 0.835 174 A CB 1.280 19.826 19.000 -0.757 0.000 1.299 174 A HN 0.348 nan 8.150 nan 0.000 0.392 175 P HA 0.337 nan 4.420 nan 0.000 0.271 175 P C 0.506 177.642 177.300 -0.273 0.000 1.216 175 P CA 0.202 63.162 63.100 -0.234 0.000 0.776 175 P CB 1.314 32.932 31.700 -0.137 0.000 0.881 176 V N -0.944 118.807 119.914 -0.272 0.000 3.261 176 V HA 0.668 4.788 4.120 0.000 0.000 0.330 176 V C 0.355 176.224 176.094 -0.374 0.000 1.461 176 V CA 0.331 62.472 62.300 -0.266 0.000 1.127 176 V CB -0.015 31.665 31.823 -0.240 0.000 1.044 176 V HN 0.872 nan 8.190 nan 0.000 0.499 177 G N 0.418 108.944 108.800 -0.456 0.000 2.350 177 G HA2 0.322 4.282 3.960 0.000 0.000 0.282 177 G HA3 0.322 4.282 3.960 0.000 0.000 0.282 177 G C -1.695 172.882 174.900 -0.538 0.000 1.314 177 G CA -0.513 44.028 45.100 -0.932 0.000 0.915 177 G HN 0.268 nan 8.290 nan 0.000 0.499 178 K N -0.828 119.290 120.400 -0.471 0.000 2.349 178 K HA 0.814 5.134 4.320 0.000 0.000 0.243 178 K C 1.309 178.008 176.600 0.166 0.000 1.058 178 K CA -0.208 56.115 56.287 0.060 0.000 0.871 178 K CB 1.379 34.054 32.500 0.292 0.000 1.337 178 K HN 0.943 nan 8.250 nan 0.000 0.469 179 A N 0.975 123.849 122.820 0.091 0.000 1.865 179 A HA -0.222 4.098 4.320 0.000 0.000 0.217 179 A C 2.161 179.814 177.584 0.115 0.000 1.191 179 A CA 2.921 54.992 52.037 0.056 0.000 0.623 179 A CB -1.159 17.824 19.000 -0.027 0.000 0.826 179 A HN 0.821 nan 8.150 nan 0.000 0.444 180 S N -0.229 115.541 115.700 0.118 0.000 2.393 180 S HA -0.221 4.249 4.470 0.000 0.000 0.234 180 S C 0.689 175.314 174.600 0.042 0.000 1.064 180 S CA 0.975 59.201 58.200 0.045 0.000 1.088 180 S CB -1.278 61.912 63.200 -0.015 0.000 0.939 180 S HN 0.293 nan 8.310 nan 0.000 0.448 181 F N 4.073 124.002 119.950 -0.035 0.000 2.537 181 F HA 0.181 4.708 4.527 0.000 0.000 0.402 181 F C -1.747 174.022 175.800 -0.051 0.000 1.005 181 F CA -1.396 56.576 58.000 -0.046 0.000 1.203 181 F CB -0.755 38.225 39.000 -0.034 0.000 0.955 181 F HN 0.139 nan 8.300 nan 0.000 0.547 182 P HA 0.038 nan 4.420 nan 0.000 0.271 182 P C -2.027 175.300 177.300 0.045 0.000 1.244 182 P CA -0.790 62.315 63.100 0.009 0.000 0.793 182 P CB 0.381 32.051 31.700 -0.050 0.000 0.984 183 P HA -0.164 nan 4.420 nan 0.000 0.216 183 P C 0.898 178.223 177.300 0.041 0.000 1.153 183 P CA 1.573 64.693 63.100 0.033 0.000 0.848 183 P CB -0.146 31.567 31.700 0.022 0.000 0.787 184 E N -0.617 119.599 120.200 0.028 0.000 2.274 184 E HA -0.140 4.210 4.350 0.000 0.000 0.194 184 E C 1.617 178.255 176.600 0.064 0.000 0.996 184 E CA 1.061 57.486 56.400 0.041 0.000 0.840 184 E CB -0.615 29.100 29.700 0.024 0.000 0.772 184 E HN 0.142 nan 8.360 nan 0.000 0.491 185 K N 0.865 121.271 120.400 0.010 0.000 1.991 185 K HA 0.115 4.435 4.320 0.000 0.000 0.208 185 K C 1.983 178.713 176.600 0.217 0.000 1.038 185 K CA 0.755 57.027 56.287 -0.025 0.000 0.943 185 K CB -0.821 31.619 32.500 -0.099 0.000 0.736 185 K HN 0.032 nan 8.250 nan 0.000 0.440 186 L N 0.781 122.103 121.223 0.166 0.000 2.011 186 L HA -0.359 3.981 4.340 0.000 0.000 0.225 186 L C 2.361 179.285 176.870 0.089 0.000 1.084 186 L CA 1.804 56.691 54.840 0.079 0.000 0.791 186 L CB -0.912 41.168 42.059 0.034 0.000 0.898 186 L HN 0.279 nan 8.230 nan 0.000 0.440 187 A N 0.207 123.080 122.820 0.089 0.000 1.870 187 A HA -0.330 3.990 4.320 0.000 0.000 0.219 187 A C 1.943 179.586 177.584 0.099 0.000 1.224 187 A CA 2.516 54.602 52.037 0.081 0.000 0.650 187 A CB -0.947 18.098 19.000 0.074 0.000 0.836 187 A HN 0.518 nan 8.150 nan 0.000 0.454 188 D N -0.566 119.923 120.400 0.148 0.000 2.182 188 D HA -0.147 4.493 4.640 0.000 0.000 0.201 188 D C 1.704 178.059 176.300 0.091 0.000 0.986 188 D CA 1.554 55.631 54.000 0.127 0.000 0.847 188 D CB -0.485 40.433 40.800 0.195 0.000 0.942 188 D HN 0.481 nan 8.370 nan 0.000 0.467 189 N N 0.329 119.111 118.700 0.137 0.000 2.106 189 N HA -0.089 4.651 4.740 0.000 0.000 0.188 189 N C 1.768 177.330 175.510 0.086 0.000 1.029 189 N CA 0.526 53.628 53.050 0.088 0.000 0.848 189 N CB -0.099 38.427 38.487 0.066 0.000 1.007 189 N HN 0.095 nan 8.380 nan 0.000 0.423 190 I N 0.726 121.340 120.570 0.074 0.000 2.361 190 I HA -0.151 4.019 4.170 0.000 0.000 0.251 190 I C 1.979 178.156 176.117 0.100 0.000 1.133 190 I CA 1.006 62.363 61.300 0.094 0.000 1.413 190 I CB -0.941 37.094 38.000 0.059 0.000 1.073 190 I HN 0.202 nan 8.210 nan 0.000 0.424 191 R N 0.866 121.404 120.500 0.063 0.000 2.120 191 R HA -0.066 4.274 4.340 0.000 0.000 0.234 191 R C 2.286 178.599 176.300 0.021 0.000 1.123 191 R CA 1.457 57.573 56.100 0.028 0.000 0.975 191 R CB -0.280 30.033 30.300 0.022 0.000 0.866 191 R HN 0.386 nan 8.270 nan 0.000 0.446 192 A N 0.702 123.552 122.820 0.051 0.000 1.855 192 A HA -0.139 4.181 4.320 0.000 0.000 0.213 192 A C 1.912 179.539 177.584 0.071 0.000 1.195 192 A CA 0.722 52.788 52.037 0.049 0.000 0.610 192 A CB -0.676 18.355 19.000 0.052 0.000 0.837 192 A HN 0.315 nan 8.150 nan 0.000 0.444 193 F N 0.655 120.604 119.950 -0.002 0.000 2.307 193 F HA -0.166 4.361 4.527 0.000 0.000 0.301 193 F C 1.735 177.502 175.800 -0.056 0.000 1.076 193 F CA 1.049 59.049 58.000 -0.001 0.000 1.383 193 F CB 0.048 39.042 39.000 -0.009 0.000 1.055 193 F HN 0.130 nan 8.300 nan 0.000 0.526 194 I N 0.140 120.630 120.570 -0.133 0.000 2.277 194 I HA -0.167 4.003 4.170 0.000 0.000 0.243 194 I C 2.470 178.445 176.117 -0.237 0.000 1.094 194 I CA 1.055 62.218 61.300 -0.229 0.000 1.393 194 I CB -1.240 36.700 38.000 -0.100 0.000 1.078 194 I HN 0.124 nan 8.210 nan 0.000 0.417 195 R N 0.894 121.312 120.500 -0.137 0.000 2.112 195 R HA -0.223 4.117 4.340 0.000 0.000 0.242 195 R C 2.352 178.593 176.300 -0.097 0.000 1.137 195 R CA 1.901 57.947 56.100 -0.091 0.000 0.944 195 R CB -0.601 29.675 30.300 -0.040 0.000 0.857 195 R HN 0.378 nan 8.270 nan 0.000 0.435 196 A N 1.628 124.376 122.820 -0.120 0.000 1.870 196 A HA -0.237 4.083 4.320 0.000 0.000 0.219 196 A C 2.261 179.696 177.584 -0.249 0.000 1.224 196 A CA 1.694 53.686 52.037 -0.075 0.000 0.650 196 A CB -0.949 18.051 19.000 -0.000 0.000 0.836 196 A HN 0.226 nan 8.150 nan 0.000 0.454 197 L N -1.007 119.817 121.223 -0.664 0.000 1.956 197 L HA -0.270 4.070 4.340 0.000 0.000 0.216 197 L C 2.641 179.468 176.870 -0.071 0.000 1.073 197 L CA 2.158 56.631 54.840 -0.611 0.000 0.762 197 L CB -1.072 40.589 42.059 -0.663 0.000 0.889 197 L HN 0.527 nan 8.230 nan 0.000 0.433 198 E N -0.032 120.164 120.200 -0.006 0.000 2.253 198 E HA -0.280 4.070 4.350 0.000 0.000 0.202 198 E C 2.039 178.624 176.600 -0.024 0.000 1.014 198 E CA 1.169 57.599 56.400 0.050 0.000 0.823 198 E CB -0.202 29.512 29.700 0.023 0.000 0.736 198 E HN 0.556 nan 8.360 nan 0.000 0.478 199 A N 0.601 123.448 122.820 0.045 0.000 2.066 199 A HA -0.110 4.210 4.320 0.000 0.000 0.218 199 A C 1.055 178.664 177.584 0.042 0.000 1.157 199 A CA 0.995 53.071 52.037 0.064 0.000 0.670 199 A CB -0.252 18.832 19.000 0.140 0.000 0.804 199 A HN 0.184 nan 8.150 nan 0.000 0.453 200 H N -0.690 118.329 119.070 -0.084 0.000 2.505 200 H HA 0.240 4.796 4.556 0.000 0.000 0.289 200 H C 0.259 175.479 175.328 -0.179 0.000 1.052 200 H CA -0.262 55.750 56.048 -0.059 0.000 1.156 200 H CB -0.139 29.655 29.762 0.054 0.000 1.507 200 H HN 0.367 nan 8.280 nan 0.000 0.548 201 K N 2.732 122.936 120.400 -0.328 0.000 2.419 201 K HA 0.053 4.373 4.320 0.000 0.000 0.282 201 K C -2.369 174.019 176.600 -0.353 0.000 1.056 201 K CA -1.469 54.352 56.287 -0.776 0.000 1.035 201 K CB 0.278 32.157 32.500 -1.035 0.000 0.921 201 K HN 0.050 nan 8.250 nan 0.000 0.472 202 P HA -0.095 nan 4.420 nan 0.000 0.266 202 P C 0.447 177.686 177.300 -0.101 0.000 1.193 202 P CA -0.131 62.917 63.100 -0.086 0.000 0.770 202 P CB 0.651 32.345 31.700 -0.009 0.000 0.836 203 E N 2.079 122.239 120.200 -0.066 0.000 2.013 203 E HA -0.138 4.212 4.350 0.000 0.000 0.202 203 E C 1.802 178.374 176.600 -0.046 0.000 1.018 203 E CA 1.968 58.332 56.400 -0.059 0.000 0.834 203 E CB -0.891 28.785 29.700 -0.040 0.000 0.770 203 E HN 0.654 nan 8.360 nan 0.000 0.459 204 G N 0.361 109.145 108.800 -0.025 0.000 3.340 204 G HA2 0.209 4.169 3.960 0.000 0.000 0.240 204 G HA3 0.209 4.169 3.960 0.000 0.000 0.240 204 G C 0.071 174.968 174.900 -0.004 0.000 1.327 204 G CA 0.386 45.479 45.100 -0.012 0.000 1.170 204 G HN 0.234 nan 8.290 nan 0.000 0.520 205 A N 1.357 124.165 122.820 -0.020 0.000 2.415 205 A HA 0.539 4.859 4.320 0.000 0.000 0.309 205 A C 0.673 178.266 177.584 0.015 0.000 1.356 205 A CA -0.620 51.419 52.037 0.005 0.000 0.998 205 A CB 0.007 18.981 19.000 -0.043 0.000 1.145 205 A HN 0.532 nan 8.150 nan 0.000 0.545 206 K N 2.665 123.087 120.400 0.036 0.000 2.098 206 K HA 0.773 5.093 4.320 0.000 0.000 0.258 206 K C 0.332 176.966 176.600 0.058 0.000 0.973 206 K CA 0.022 56.329 56.287 0.035 0.000 0.898 206 K CB 1.303 33.818 32.500 0.024 0.000 1.057 206 K HN 1.697 nan 8.250 nan 0.000 0.447 207 G N 0.763 109.593 108.800 0.050 0.000 2.712 207 G HA2 -0.193 3.767 3.960 0.000 0.000 0.683 207 G HA3 -0.193 3.767 3.960 0.000 0.000 0.683 207 G C -0.722 174.228 174.900 0.084 0.000 1.320 207 G CA -0.612 44.522 45.100 0.056 0.000 0.847 207 G HN 0.695 nan 8.290 nan 0.000 0.553 208 T N 1.568 116.164 114.554 0.070 0.000 2.792 208 T HA 0.239 4.589 4.350 0.000 0.000 0.286 208 T C 1.213 175.994 174.700 0.135 0.000 0.970 208 T CA 0.852 63.001 62.100 0.083 0.000 1.187 208 T CB 0.563 69.457 68.868 0.042 0.000 0.915 208 T HN 0.739 nan 8.240 nan 0.000 0.529 209 F N 3.810 123.760 119.950 -0.001 0.000 2.022 209 F HA 0.122 4.649 4.527 0.000 0.000 0.293 209 F C 1.097 176.894 175.800 -0.006 0.000 1.142 209 F CA 1.004 59.000 58.000 -0.006 0.000 1.177 209 F CB -0.210 38.782 39.000 -0.012 0.000 0.982 209 F HN 0.425 nan 8.300 nan 0.000 0.473 210 L N 2.179 123.346 121.223 -0.093 0.000 2.375 210 L HA 0.181 4.521 4.340 0.000 0.000 0.276 210 L C 1.627 178.455 176.870 -0.070 0.000 1.162 210 L CA -0.023 54.702 54.840 -0.191 0.000 0.991 210 L CB 0.196 42.223 42.059 -0.053 0.000 1.315 210 L HN 0.195 nan 8.230 nan 0.000 0.431 211 R N 1.157 121.604 120.500 -0.088 0.000 2.066 211 R HA -0.057 4.284 4.340 0.000 0.000 0.232 211 R C 0.648 176.949 176.300 0.002 0.000 1.131 211 R CA 1.136 57.221 56.100 -0.025 0.000 0.955 211 R CB 0.320 30.608 30.300 -0.020 0.000 0.851 211 R HN 0.594 nan 8.270 nan 0.000 0.432 212 S N -0.402 115.309 115.700 0.019 0.000 2.668 212 S HA 0.389 4.859 4.470 0.000 0.000 0.277 212 S C -1.063 173.612 174.600 0.126 0.000 1.170 212 S CA -0.916 57.328 58.200 0.074 0.000 0.994 212 S CB 2.029 65.343 63.200 0.190 0.000 1.051 212 S HN -0.095 nan 8.310 nan 0.000 0.484 213 V N 5.104 125.048 119.914 0.049 0.000 2.540 213 V HA 0.631 4.751 4.120 0.000 0.000 0.302 213 V C -1.365 174.773 176.094 0.073 0.000 1.035 213 V CA -0.518 61.854 62.300 0.119 0.000 0.873 213 V CB 1.087 32.946 31.823 0.060 0.000 0.992 213 V HN 0.905 nan 8.190 nan 0.000 0.428 214 Y N 2.408 122.761 120.300 0.088 0.000 2.570 214 Y HA 0.777 5.327 4.550 0.000 0.000 0.345 214 Y C -0.121 175.835 175.900 0.094 0.000 1.014 214 Y CA -1.129 57.024 58.100 0.088 0.000 1.063 214 Y CB 2.308 40.823 38.460 0.092 0.000 1.272 214 Y HN 0.346 nan 8.280 nan 0.000 0.477 215 V N 1.262 121.313 119.914 0.229 0.000 2.588 215 V HA 0.747 4.867 4.120 0.000 0.000 0.304 215 V C -0.294 175.869 176.094 0.114 0.000 1.042 215 V CA -0.511 61.866 62.300 0.127 0.000 0.877 215 V CB 1.743 33.590 31.823 0.041 0.000 0.996 215 V HN 0.899 nan 8.190 nan 0.000 0.425 216 T N 2.080 116.698 114.554 0.106 0.000 2.754 216 T HA 0.698 5.048 4.350 0.000 0.000 0.296 216 T C -0.304 174.415 174.700 0.031 0.000 1.205 216 T CA 0.320 62.460 62.100 0.067 0.000 1.009 216 T CB 2.158 71.070 68.868 0.073 0.000 1.368 216 T HN 0.986 nan 8.240 nan 0.000 0.509 217 T N -1.046 113.513 114.554 0.008 0.000 2.919 217 T HA 0.461 4.811 4.350 0.000 0.000 0.282 217 T C 1.399 176.096 174.700 -0.005 0.000 1.020 217 T CA 0.192 62.282 62.100 -0.016 0.000 0.994 217 T CB 0.613 69.454 68.868 -0.044 0.000 1.180 217 T HN 0.551 nan 8.240 nan 0.000 0.566 218 T N 1.386 115.934 114.554 -0.011 0.000 2.544 218 T HA -0.113 4.237 4.350 0.000 0.000 0.264 218 T C 1.858 176.554 174.700 -0.007 0.000 1.096 218 T CA 1.627 63.739 62.100 0.020 0.000 1.181 218 T CB -0.340 68.577 68.868 0.081 0.000 0.864 218 T HN 0.494 nan 8.240 nan 0.000 0.415 219 M N 0.560 120.147 119.600 -0.023 0.000 2.435 219 M HA 0.257 4.737 4.480 0.000 0.000 0.265 219 M C 1.597 177.863 176.300 -0.057 0.000 1.104 219 M CA 0.156 55.425 55.300 -0.051 0.000 1.140 219 M CB -1.298 31.284 32.600 -0.030 0.000 1.372 219 M HN 0.242 nan 8.290 nan 0.000 0.456 220 G N 1.907 110.702 108.800 -0.008 0.000 2.616 220 G HA2 0.371 4.331 3.960 0.000 0.000 0.268 220 G HA3 0.371 4.331 3.960 0.000 0.000 0.268 220 G C -2.397 172.569 174.900 0.110 0.000 1.213 220 G CA -0.771 44.372 45.100 0.072 0.000 0.926 220 G HN 0.115 nan 8.290 nan 0.000 0.523 221 P HA 0.189 nan 4.420 nan 0.000 0.275 221 P C 0.025 177.367 177.300 0.071 0.000 1.266 221 P CA -0.231 62.974 63.100 0.176 0.000 0.793 221 P CB 1.200 32.968 31.700 0.113 0.000 1.074 222 S N -0.843 114.901 115.700 0.073 0.000 2.687 222 S HA 0.481 4.951 4.470 0.000 0.000 0.283 222 S C -0.404 174.274 174.600 0.130 0.000 1.170 222 S CA -0.672 57.590 58.200 0.105 0.000 1.008 222 S CB 0.837 64.111 63.200 0.123 0.000 1.026 222 S HN 0.234 nan 8.310 nan 0.000 0.541 223 V N 2.490 122.478 119.914 0.123 0.000 2.380 223 V HA 0.443 4.563 4.120 0.000 0.000 0.286 223 V C 0.331 176.447 176.094 0.036 0.000 1.015 223 V CA -0.727 61.571 62.300 -0.004 0.000 0.834 223 V CB 1.196 32.881 31.823 -0.229 0.000 1.009 223 V HN 0.948 nan 8.190 nan 0.000 0.428 224 R N 4.173 124.650 120.500 -0.039 0.000 2.537 224 R HA 0.442 4.782 4.340 0.000 0.000 0.280 224 R C -0.724 175.528 176.300 -0.081 0.000 1.058 224 R CA 0.002 55.868 56.100 -0.389 0.000 1.057 224 R CB 0.642 30.628 30.300 -0.522 0.000 0.973 224 R HN 0.712 nan 8.270 nan 0.000 0.438 225 I N 0.163 120.673 120.570 -0.099 0.000 3.074 225 I HA 0.396 4.566 4.170 0.000 0.000 0.310 225 I C -0.915 175.201 176.117 -0.002 0.000 1.153 225 I CA -1.298 60.011 61.300 0.016 0.000 0.993 225 I CB 1.673 39.697 38.000 0.040 0.000 1.237 225 I HN 0.406 nan 8.210 nan 0.000 0.443 226 N N 3.915 122.637 118.700 0.036 0.000 2.439 226 N HA 0.463 5.203 4.740 0.000 0.000 0.249 226 N C -1.849 173.707 175.510 0.078 0.000 1.003 226 N CA -2.224 50.855 53.050 0.049 0.000 0.942 226 N CB 1.084 39.601 38.487 0.051 0.000 1.115 226 N HN 0.506 nan 8.380 nan 0.000 0.505 227 P HA -0.124 nan 4.420 nan 0.000 0.238 227 P C -0.690 176.587 177.300 -0.037 0.000 1.175 227 P CA 1.094 64.232 63.100 0.063 0.000 0.757 227 P CB -0.061 31.701 31.700 0.102 0.000 0.839 228 H N -0.852 118.225 119.070 0.012 0.000 2.716 228 H HA 0.321 4.877 4.556 0.000 0.000 0.230 228 H C 0.267 175.604 175.328 0.015 0.000 1.401 228 H CA -0.180 55.875 56.048 0.013 0.000 1.168 228 H CB 0.342 30.110 29.762 0.009 0.000 1.935 228 H HN 0.098 nan 8.280 nan 0.000 0.538 229 S N 0.000 115.740 115.700 0.066 0.000 2.498 229 S HA 0.000 4.470 4.470 0.000 0.000 0.327 229 S CA 0.000 58.234 58.200 0.056 0.000 1.107 229 S CB 0.000 63.237 63.200 0.061 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517