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 2f1d_1_M DATA FIRST_RESID 10 DATA SEQUENCE GRIGEVKRVT KETNVSVKIN LDGTGVADSS SGIPFLDHML DQLASHGLFD DATA SEQUENCE VHVRATGDVH IDDHHTNEDI ALAIGTALLK ALGERKGINR FGDFTAPLDE DATA SEQUENCE ALIHVSLDLS GRPYLGYNLE IPTQRVGTYD TQLVEHFFQS LVNTSGMTLH DATA SEQUENCE IRQLAGENSH HIIEATFKAF ARALRQATET DPR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.910 174.900 0.017 0.000 0.946 10 G CA 0.000 45.110 45.100 0.016 0.000 0.502 11 R N 1.134 121.649 120.500 0.024 0.000 2.296 11 R HA 0.529 4.869 4.340 -0.000 0.000 0.327 11 R C -0.678 175.633 176.300 0.019 0.000 1.137 11 R CA 0.001 56.112 56.100 0.019 0.000 1.020 11 R CB 0.204 30.517 30.300 0.022 0.000 1.110 11 R HN 0.275 nan 8.270 nan 0.000 0.499 12 I N 1.536 122.113 120.570 0.011 0.000 2.433 12 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 12 I C 0.601 176.719 176.117 0.002 0.000 1.001 12 I CA -0.793 60.513 61.300 0.009 0.000 1.119 12 I CB 2.148 40.153 38.000 0.008 0.000 1.289 12 I HN 0.530 nan 8.210 nan 0.000 0.438 13 G N 4.281 113.081 108.800 -0.000 0.000 2.452 13 G HA2 0.631 4.591 3.960 -0.000 0.000 0.324 13 G HA3 0.631 4.591 3.960 -0.000 0.000 0.324 13 G C -1.288 173.615 174.900 0.005 0.000 1.214 13 G CA -0.303 44.794 45.100 -0.004 0.000 0.947 13 G HN 0.623 nan 8.290 nan 0.000 0.478 14 E N 0.102 120.305 120.200 0.005 0.000 2.292 14 E HA 0.565 4.915 4.350 -0.000 0.000 0.272 14 E C -1.414 175.193 176.600 0.012 0.000 0.881 14 E CA -0.641 55.767 56.400 0.014 0.000 0.754 14 E CB 2.927 32.632 29.700 0.008 0.000 1.201 14 E HN 0.268 nan 8.360 nan 0.000 0.425 15 V N 1.885 121.812 119.914 0.022 0.000 2.612 15 V HA 0.557 4.677 4.120 -0.000 0.000 0.301 15 V C -0.299 175.810 176.094 0.024 0.000 1.059 15 V CA -0.888 61.421 62.300 0.015 0.000 0.886 15 V CB 1.321 33.148 31.823 0.007 0.000 1.007 15 V HN 0.669 nan 8.190 nan 0.000 0.426 16 K N 3.236 123.647 120.400 0.019 0.000 2.182 16 K HA 0.920 5.240 4.320 -0.000 0.000 0.262 16 K C -0.340 176.267 176.600 0.012 0.000 0.957 16 K CA -0.919 55.380 56.287 0.021 0.000 0.842 16 K CB 2.004 34.517 32.500 0.021 0.000 1.099 16 K HN 0.697 nan 8.250 nan 0.000 0.438 17 R N 2.100 122.607 120.500 0.011 0.000 2.695 17 R HA 0.385 4.725 4.340 -0.000 0.000 0.288 17 R C -1.985 174.319 176.300 0.006 0.000 1.344 17 R CA -0.341 55.762 56.100 0.005 0.000 1.005 17 R CB 1.476 31.776 30.300 0.001 0.000 1.233 17 R HN 0.461 nan 8.270 nan 0.000 0.442 18 V N 3.468 123.385 119.914 0.004 0.000 2.459 18 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 18 V C 0.424 176.518 176.094 0.000 0.000 1.029 18 V CA -0.505 61.798 62.300 0.005 0.000 0.874 18 V CB 1.763 33.590 31.823 0.007 0.000 0.985 18 V HN 0.889 nan 8.190 nan 0.000 0.438 19 T N 0.746 115.299 114.554 -0.001 0.000 2.831 19 T HA 0.630 4.980 4.350 -0.000 0.000 0.287 19 T C 1.158 175.855 174.700 -0.004 0.000 1.070 19 T CA -0.048 62.047 62.100 -0.009 0.000 1.010 19 T CB 1.700 70.555 68.868 -0.022 0.000 1.264 19 T HN 0.607 nan 8.240 nan 0.000 0.532 20 K N 0.086 120.479 120.400 -0.011 0.000 2.152 20 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 20 K C 1.804 178.413 176.600 0.015 0.000 1.048 20 K CA 2.393 58.679 56.287 -0.001 0.000 0.933 20 K CB -1.190 31.304 32.500 -0.010 0.000 0.721 20 K HN 0.858 nan 8.250 nan 0.000 0.447 21 E N -0.788 119.416 120.200 0.007 0.000 2.206 21 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 21 E C 1.055 177.701 176.600 0.077 0.000 0.935 21 E CA 0.855 57.286 56.400 0.052 0.000 0.875 21 E CB 0.829 30.528 29.700 -0.002 0.000 0.841 21 E HN 0.672 nan 8.360 nan 0.000 0.477 22 T N -1.591 112.992 114.554 0.047 0.000 2.907 22 T HA 0.436 4.786 4.350 -0.000 0.000 0.290 22 T C -0.691 174.027 174.700 0.031 0.000 1.066 22 T CA -1.006 61.124 62.100 0.050 0.000 1.012 22 T CB 1.688 70.588 68.868 0.054 0.000 1.184 22 T HN -0.131 nan 8.240 nan 0.000 0.522 23 N N 0.931 119.649 118.700 0.030 0.000 2.540 23 N HA 0.471 5.211 4.740 -0.000 0.000 0.275 23 N C -1.798 173.724 175.510 0.020 0.000 1.053 23 N CA -0.253 52.810 53.050 0.022 0.000 0.876 23 N CB 1.859 40.359 38.487 0.022 0.000 1.284 23 N HN 0.537 nan 8.380 nan 0.000 0.518 24 V N 1.641 121.566 119.914 0.018 0.000 2.588 24 V HA 0.561 4.681 4.120 -0.000 0.000 0.304 24 V C -0.264 175.843 176.094 0.022 0.000 1.042 24 V CA -0.645 61.665 62.300 0.016 0.000 0.877 24 V CB 1.738 33.569 31.823 0.014 0.000 0.996 24 V HN 0.661 nan 8.190 nan 0.000 0.425 25 S N 4.245 119.960 115.700 0.025 0.000 2.619 25 S HA 0.836 5.306 4.470 -0.000 0.000 0.280 25 S C -1.535 173.106 174.600 0.069 0.000 1.150 25 S CA -0.421 57.811 58.200 0.054 0.000 0.978 25 S CB 1.751 64.999 63.200 0.079 0.000 1.041 25 S HN 0.538 nan 8.310 nan 0.000 0.485 26 V N 2.863 122.832 119.914 0.093 0.000 2.668 26 V HA 0.873 4.993 4.120 -0.000 0.000 0.304 26 V C -0.199 175.964 176.094 0.117 0.000 1.071 26 V CA -0.531 61.828 62.300 0.099 0.000 0.894 26 V CB 1.669 33.521 31.823 0.048 0.000 1.008 26 V HN 1.136 nan 8.190 nan 0.000 0.425 27 K N 4.628 125.126 120.400 0.164 0.000 2.507 27 K HA 0.910 5.230 4.320 -0.000 0.000 0.252 27 K C -1.232 175.423 176.600 0.092 0.000 0.943 27 K CA -0.366 55.980 56.287 0.098 0.000 0.808 27 K CB 1.797 34.333 32.500 0.059 0.000 1.142 27 K HN 0.695 nan 8.250 nan 0.000 0.426 28 I N 2.182 122.782 120.570 0.050 0.000 2.436 28 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 28 I C -0.554 175.585 176.117 0.038 0.000 1.010 28 I CA -1.234 60.091 61.300 0.042 0.000 1.098 28 I CB 2.262 40.253 38.000 -0.015 0.000 1.266 28 I HN 0.679 nan 8.210 nan 0.000 0.434 29 N N 6.477 125.224 118.700 0.077 0.000 2.437 29 N HA 0.331 5.071 4.740 -0.000 0.000 0.259 29 N C 0.503 176.108 175.510 0.158 0.000 0.983 29 N CA -0.265 52.837 53.050 0.087 0.000 0.937 29 N CB 1.546 40.083 38.487 0.082 0.000 1.122 29 N HN 0.620 nan 8.380 nan 0.000 0.499 30 L N 1.907 123.208 121.223 0.129 0.000 2.275 30 L HA -0.024 4.316 4.340 -0.000 0.000 0.215 30 L C -0.149 176.869 176.870 0.246 0.000 1.119 30 L CA 1.057 56.037 54.840 0.234 0.000 0.790 30 L CB -0.033 42.093 42.059 0.111 0.000 0.919 30 L HN 0.465 nan 8.230 nan 0.000 0.443 31 D N -0.040 120.438 120.400 0.131 0.000 3.018 31 D HA 0.268 4.908 4.640 -0.000 0.000 0.331 31 D C 0.681 177.010 176.300 0.050 0.000 1.334 31 D CA -0.121 53.921 54.000 0.071 0.000 0.900 31 D CB 0.684 41.509 40.800 0.042 0.000 1.059 31 D HN 0.101 nan 8.370 nan 0.000 0.498 32 G N -0.501 108.338 108.800 0.066 0.000 2.543 32 G HA2 0.336 4.296 3.960 -0.000 0.000 0.267 32 G HA3 0.336 4.296 3.960 -0.000 0.000 0.267 32 G C 0.584 175.479 174.900 -0.008 0.000 1.406 32 G CA -0.348 44.776 45.100 0.041 0.000 1.048 32 G HN 0.197 nan 8.290 nan 0.000 0.548 33 T N -2.918 111.631 114.554 -0.009 0.000 3.058 33 T HA 0.413 4.763 4.350 -0.000 0.000 0.278 33 T C 1.085 175.762 174.700 -0.038 0.000 0.974 33 T CA 1.167 63.249 62.100 -0.031 0.000 0.893 33 T CB -0.470 68.387 68.868 -0.018 0.000 1.138 33 T HN 2.192 nan 8.240 nan 0.000 0.529 34 G N 1.242 110.029 108.800 -0.022 0.000 2.356 34 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.233 34 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.233 34 G C -0.222 174.684 174.900 0.011 0.000 1.105 34 G CA -0.157 44.933 45.100 -0.016 0.000 0.861 34 G HN 0.624 nan 8.290 nan 0.000 0.493 35 V N 0.691 120.626 119.914 0.035 0.000 2.455 35 V HA 0.599 4.719 4.120 -0.000 0.000 0.273 35 V C 0.968 177.095 176.094 0.055 0.000 1.045 35 V CA 0.364 62.688 62.300 0.040 0.000 0.976 35 V CB 1.332 33.182 31.823 0.046 0.000 0.993 35 V HN 1.296 nan 8.190 nan 0.000 0.475 36 A N 4.151 126.995 122.820 0.040 0.000 2.280 36 A HA 0.606 4.926 4.320 -0.000 0.000 0.320 36 A C -0.160 177.444 177.584 0.034 0.000 1.366 36 A CA -0.291 51.766 52.037 0.035 0.000 0.938 36 A CB 0.144 19.154 19.000 0.017 0.000 1.157 36 A HN 0.828 nan 8.150 nan 0.000 0.536 37 D N 1.468 121.893 120.400 0.042 0.000 2.621 37 D HA 0.367 5.007 4.640 -0.000 0.000 0.274 37 D C -0.887 175.391 176.300 -0.037 0.000 1.215 37 D CA 0.229 54.250 54.000 0.035 0.000 0.810 37 D CB 0.652 41.522 40.800 0.117 0.000 1.248 37 D HN 0.244 nan 8.370 nan 0.000 0.517 38 S N 0.503 116.170 115.700 -0.055 0.000 2.500 38 S HA 0.681 5.151 4.470 -0.000 0.000 0.301 38 S C -0.937 173.612 174.600 -0.085 0.000 1.092 38 S CA -0.742 57.400 58.200 -0.096 0.000 1.030 38 S CB 1.779 64.931 63.200 -0.080 0.000 1.031 38 S HN 0.182 nan 8.310 nan 0.000 0.483 39 S N 1.752 117.391 115.700 -0.100 0.000 2.620 39 S HA 0.360 4.830 4.470 -0.000 0.000 0.244 39 S C 0.464 175.029 174.600 -0.059 0.000 1.192 39 S CA -0.515 57.644 58.200 -0.067 0.000 1.148 39 S CB 0.175 63.343 63.200 -0.053 0.000 1.106 39 S HN 0.665 nan 8.310 nan 0.000 0.474 40 S N 2.584 118.257 115.700 -0.046 0.000 2.506 40 S HA 0.455 4.925 4.470 -0.000 0.000 0.219 40 S C 1.555 176.154 174.600 -0.003 0.000 1.031 40 S CA 0.391 58.576 58.200 -0.026 0.000 0.911 40 S CB 0.181 63.365 63.200 -0.028 0.000 0.812 40 S HN 1.917 nan 8.310 nan 0.000 0.497 41 G N 1.541 110.339 108.800 -0.003 0.000 2.175 41 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 41 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 41 G C -0.006 174.911 174.900 0.028 0.000 0.982 41 G CA 0.096 45.205 45.100 0.015 0.000 0.641 41 G HN 0.586 nan 8.290 nan 0.000 0.527 42 I N 1.132 121.713 120.570 0.018 0.000 2.555 42 I HA 0.237 4.407 4.170 -0.000 0.000 0.275 42 I C -1.242 174.870 176.117 -0.009 0.000 1.082 42 I CA -2.264 59.058 61.300 0.038 0.000 1.167 42 I CB 1.585 39.622 38.000 0.062 0.000 1.312 42 I HN -0.191 nan 8.210 nan 0.000 0.493 43 P HA -0.270 nan 4.420 nan 0.000 0.220 43 P C 1.542 178.821 177.300 -0.035 0.000 1.155 43 P CA 1.762 64.856 63.100 -0.009 0.000 0.880 43 P CB 0.145 31.857 31.700 0.019 0.000 0.790 44 F N -0.394 119.458 119.950 -0.164 0.000 2.163 44 F HA -0.094 4.433 4.527 -0.000 0.000 0.297 44 F C 2.098 177.643 175.800 -0.425 0.000 1.094 44 F CA 0.817 58.669 58.000 -0.246 0.000 1.290 44 F CB -0.794 38.028 39.000 -0.297 0.000 1.017 44 F HN -0.246 nan 8.300 nan 0.000 0.483 45 L N 0.459 121.436 121.223 -0.411 0.000 2.131 45 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 45 L C 1.735 178.351 176.870 -0.423 0.000 1.092 45 L CA 1.863 56.388 54.840 -0.524 0.000 0.759 45 L CB -1.036 40.800 42.059 -0.371 0.000 0.903 45 L HN 0.020 nan 8.230 nan 0.000 0.435 46 D N -1.445 118.793 120.400 -0.269 0.000 2.117 46 D HA -0.221 4.419 4.640 -0.000 0.000 0.198 46 D C 2.043 178.212 176.300 -0.219 0.000 0.982 46 D CA 1.415 55.299 54.000 -0.193 0.000 0.828 46 D CB -0.129 40.605 40.800 -0.110 0.000 0.967 46 D HN 0.512 nan 8.370 nan 0.000 0.464 47 H N -0.245 118.589 119.070 -0.393 0.000 2.387 47 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 47 H C 1.765 176.773 175.328 -0.534 0.000 1.099 47 H CA 1.379 57.168 56.048 -0.432 0.000 1.315 47 H CB 0.020 29.457 29.762 -0.541 0.000 1.380 47 H HN -0.020 nan 8.280 nan 0.000 0.513 48 M N -0.529 118.581 119.600 -0.817 0.000 2.288 48 M HA -0.016 4.464 4.480 -0.000 0.000 0.266 48 M C 2.248 178.103 176.300 -0.741 0.000 1.072 48 M CA 0.843 55.459 55.300 -1.140 0.000 1.132 48 M CB -0.599 30.863 32.600 -1.895 0.000 1.386 48 M HN 0.325 nan 8.290 nan 0.000 0.432 49 L N -0.408 120.537 121.223 -0.463 0.000 2.217 49 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 49 L C 1.718 178.544 176.870 -0.074 0.000 1.107 49 L CA 0.634 55.383 54.840 -0.152 0.000 0.783 49 L CB -0.559 41.437 42.059 -0.105 0.000 0.919 49 L HN 0.203 nan 8.230 nan 0.000 0.442 50 D N -0.376 119.937 120.400 -0.146 0.000 2.144 50 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 50 D C 2.302 178.575 176.300 -0.045 0.000 0.978 50 D CA 0.901 54.854 54.000 -0.079 0.000 0.833 50 D CB 0.009 40.757 40.800 -0.087 0.000 0.961 50 D HN 0.246 nan 8.370 nan 0.000 0.470 51 Q N -0.033 119.695 119.800 -0.120 0.000 2.230 51 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 51 Q C 2.263 178.371 176.000 0.180 0.000 0.963 51 Q CA 0.207 56.020 55.803 0.017 0.000 0.866 51 Q CB -0.214 28.430 28.738 -0.156 0.000 0.931 51 Q HN 0.282 nan 8.270 nan 0.000 0.452 52 L N 0.785 122.132 121.223 0.205 0.000 2.017 52 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 52 L C 2.136 179.203 176.870 0.327 0.000 1.073 52 L CA 2.110 57.169 54.840 0.364 0.000 0.745 52 L CB -0.714 41.604 42.059 0.433 0.000 0.894 52 L HN 0.112 nan 8.230 nan 0.000 0.432 53 A N -1.838 121.118 122.820 0.228 0.000 1.930 53 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 53 A C 2.504 180.123 177.584 0.058 0.000 1.175 53 A CA 1.685 53.826 52.037 0.174 0.000 0.627 53 A CB -0.914 18.161 19.000 0.125 0.000 0.815 53 A HN 0.534 nan 8.150 nan 0.000 0.443 54 S N -1.650 114.085 115.700 0.057 0.000 2.436 54 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 54 S C 1.758 176.268 174.600 -0.149 0.000 1.014 54 S CA 0.989 59.167 58.200 -0.036 0.000 0.950 54 S CB -0.448 62.743 63.200 -0.014 0.000 0.784 54 S HN 0.733 nan 8.310 nan 0.000 0.504 55 H N -1.087 117.947 119.070 -0.059 0.000 2.604 55 H HA 0.265 4.821 4.556 -0.000 0.000 0.273 55 H C 1.948 177.154 175.328 -0.203 0.000 0.971 55 H CA 0.763 56.754 56.048 -0.095 0.000 1.249 55 H CB 0.097 29.840 29.762 -0.033 0.000 1.449 55 H HN 0.523 nan 8.280 nan 0.000 0.512 56 G N 0.468 109.166 108.800 -0.171 0.000 3.088 56 G HA2 0.168 4.128 3.960 -0.000 0.000 0.217 56 G HA3 0.168 4.128 3.960 -0.000 0.000 0.217 56 G C 0.625 174.891 174.900 -1.058 0.000 1.159 56 G CA -0.323 44.383 45.100 -0.658 0.000 0.760 56 G HN 0.280 nan 8.290 nan 0.000 0.550 57 L N 0.028 120.929 121.223 -0.537 0.000 3.854 57 L HA -0.195 4.145 4.340 -0.000 0.000 0.460 57 L C -0.519 176.091 176.870 -0.433 0.000 1.228 57 L CA 0.077 54.689 54.840 -0.381 0.000 0.760 57 L CB -1.804 40.081 42.059 -0.290 0.000 1.597 57 L HN 0.197 nan 8.230 nan 0.000 0.852 58 F N -1.027 118.930 119.950 0.012 0.000 2.483 58 F HA 0.492 5.019 4.527 -0.000 0.000 0.329 58 F C 0.899 176.715 175.800 0.027 0.000 1.064 58 F CA -1.061 56.952 58.000 0.021 0.000 0.986 58 F CB 0.926 39.948 39.000 0.037 0.000 1.218 58 F HN -0.073 nan 8.300 nan 0.000 0.484 59 D N 1.489 122.024 120.400 0.225 0.000 2.233 59 D HA 0.441 5.081 4.640 -0.000 0.000 0.240 59 D C -0.862 175.531 176.300 0.155 0.000 1.074 59 D CA -0.052 54.035 54.000 0.145 0.000 0.838 59 D CB 2.148 43.006 40.800 0.097 0.000 1.124 59 D HN 0.084 nan 8.370 nan 0.000 0.475 60 V N 3.427 123.429 119.914 0.145 0.000 2.443 60 V HA 0.169 4.289 4.120 -0.000 0.000 0.293 60 V C -0.385 175.795 176.094 0.142 0.000 1.021 60 V CA -0.725 61.658 62.300 0.138 0.000 0.848 60 V CB 1.833 33.736 31.823 0.134 0.000 0.998 60 V HN 0.544 nan 8.190 nan 0.000 0.424 61 H N 4.490 123.585 119.070 0.041 0.000 2.505 61 H HA 0.799 5.355 4.556 -0.000 0.000 0.338 61 H C -1.841 173.503 175.328 0.027 0.000 1.057 61 H CA -0.371 55.695 56.048 0.029 0.000 1.202 61 H CB 2.166 31.942 29.762 0.024 0.000 1.466 61 H HN 0.450 nan 8.280 nan 0.000 0.499 62 V N 5.253 124.915 119.914 -0.420 0.000 2.841 62 V HA 0.431 4.551 4.120 -0.000 0.000 0.310 62 V C -0.560 175.308 176.094 -0.377 0.000 1.090 62 V CA -0.808 61.319 62.300 -0.289 0.000 0.930 62 V CB 2.353 34.112 31.823 -0.107 0.000 1.014 62 V HN 0.724 nan 8.190 nan 0.000 0.425 63 R N 2.035 122.400 120.500 -0.224 0.000 2.510 63 R HA 0.816 5.156 4.340 -0.000 0.000 0.287 63 R C -1.068 175.202 176.300 -0.050 0.000 1.084 63 R CA 0.084 56.103 56.100 -0.135 0.000 0.934 63 R CB 1.929 32.171 30.300 -0.097 0.000 1.201 63 R HN 1.073 nan 8.270 nan 0.000 0.431 64 A N 1.942 124.743 122.820 -0.032 0.000 2.475 64 A HA 0.822 5.142 4.320 -0.000 0.000 0.301 64 A C -1.219 176.370 177.584 0.007 0.000 1.059 64 A CA -0.634 51.400 52.037 -0.005 0.000 0.710 64 A CB 2.140 21.140 19.000 -0.000 0.000 1.288 64 A HN 0.531 nan 8.150 nan 0.000 0.408 65 T N 0.479 115.045 114.554 0.020 0.000 2.971 65 T HA 0.765 5.115 4.350 -0.000 0.000 0.304 65 T C 0.026 174.754 174.700 0.046 0.000 1.038 65 T CA 0.060 62.176 62.100 0.028 0.000 1.007 65 T CB 1.793 70.674 68.868 0.021 0.000 1.055 65 T HN 1.622 nan 8.240 nan 0.000 0.451 66 G N 0.750 109.590 108.800 0.066 0.000 2.682 66 G HA2 0.506 4.466 3.960 -0.000 0.000 0.303 66 G HA3 0.506 4.466 3.960 -0.000 0.000 0.303 66 G C -1.101 173.888 174.900 0.150 0.000 1.341 66 G CA -0.883 44.277 45.100 0.100 0.000 0.784 66 G HN 0.563 nan 8.290 nan 0.000 0.497 67 D N 0.473 120.987 120.400 0.189 0.000 2.403 67 D HA 0.105 4.745 4.640 -0.000 0.000 0.260 67 D C 2.073 178.476 176.300 0.172 0.000 1.243 67 D CA -0.073 54.072 54.000 0.241 0.000 0.918 67 D CB 0.426 41.294 40.800 0.114 0.000 0.939 67 D HN 0.130 nan 8.370 nan 0.000 0.507 68 V N 1.898 121.918 119.914 0.177 0.000 2.363 68 V HA -0.382 3.738 4.120 -0.000 0.000 0.254 68 V C 2.566 178.716 176.094 0.094 0.000 1.074 68 V CA 2.176 64.538 62.300 0.104 0.000 1.069 68 V CB -0.740 31.140 31.823 0.094 0.000 0.659 68 V HN 0.659 nan 8.190 nan 0.000 0.455 69 H N -0.429 118.640 119.070 -0.002 0.000 2.387 69 H HA -0.166 4.390 4.556 0.000 0.000 0.299 69 H C 2.160 177.477 175.328 -0.019 0.000 1.099 69 H CA 2.245 58.289 56.048 -0.006 0.000 1.315 69 H CB -0.831 28.931 29.762 0.001 0.000 1.380 69 H HN 0.438 nan 8.280 nan 0.000 0.513 70 I N 0.304 120.529 120.570 -0.575 0.000 2.072 70 I HA -0.136 4.034 4.170 -0.000 0.000 0.235 70 I C 0.632 176.618 176.117 -0.218 0.000 1.058 70 I CA 1.824 62.890 61.300 -0.391 0.000 1.320 70 I CB -0.113 37.636 38.000 -0.418 0.000 1.047 70 I HN 0.234 nan 8.210 nan 0.000 0.397 71 D N -1.770 118.506 120.400 -0.206 0.000 2.671 71 D HA 0.113 4.753 4.640 -0.000 0.000 0.273 71 D C -0.723 175.514 176.300 -0.104 0.000 1.264 71 D CA -0.486 53.423 54.000 -0.153 0.000 0.788 71 D CB 1.188 41.862 40.800 -0.210 0.000 1.324 71 D HN -0.128 nan 8.370 nan 0.000 0.424 72 D N -0.647 119.723 120.400 -0.051 0.000 2.347 72 D HA -0.016 4.624 4.640 -0.000 0.000 0.213 72 D C 1.369 177.667 176.300 -0.004 0.000 0.985 72 D CA 0.527 54.526 54.000 -0.001 0.000 0.879 72 D CB -0.068 40.760 40.800 0.046 0.000 0.919 72 D HN 0.482 nan 8.370 nan 0.000 0.526 73 H N 0.451 119.436 119.070 -0.142 0.000 2.289 73 H HA -0.148 4.408 4.556 -0.000 0.000 0.296 73 H C 1.755 177.065 175.328 -0.031 0.000 1.091 73 H CA 2.133 58.112 56.048 -0.115 0.000 1.274 73 H CB 0.052 29.738 29.762 -0.128 0.000 1.364 73 H HN 0.345 nan 8.280 nan 0.000 0.490 74 H N -1.784 117.342 119.070 0.093 0.000 2.357 74 H HA -0.084 4.472 4.556 -0.000 0.000 0.301 74 H C 2.126 177.441 175.328 -0.022 0.000 1.082 74 H CA 1.190 57.262 56.048 0.040 0.000 1.342 74 H CB 0.130 29.927 29.762 0.058 0.000 1.389 74 H HN 0.361 nan 8.280 nan 0.000 0.511 75 T N 0.648 115.275 114.554 0.122 0.000 2.777 75 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 75 T C 1.876 176.599 174.700 0.037 0.000 1.040 75 T CA 1.199 63.342 62.100 0.070 0.000 1.141 75 T CB -0.256 68.653 68.868 0.068 0.000 0.868 75 T HN 0.461 nan 8.240 nan 0.000 0.444 76 N N 1.130 119.838 118.700 0.014 0.000 2.188 76 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 76 N C 1.940 177.431 175.510 -0.031 0.000 1.018 76 N CA 1.440 54.508 53.050 0.029 0.000 0.858 76 N CB -0.001 38.503 38.487 0.029 0.000 0.989 76 N HN 0.613 nan 8.380 nan 0.000 0.426 77 E N 0.037 120.113 120.200 -0.206 0.000 2.051 77 E HA -0.121 4.229 4.350 -0.000 0.000 0.189 77 E C 1.052 177.576 176.600 -0.127 0.000 0.979 77 E CA 0.959 57.180 56.400 -0.297 0.000 0.803 77 E CB 0.018 29.418 29.700 -0.500 0.000 0.761 77 E HN 0.236 nan 8.360 nan 0.000 0.451 78 D N 0.655 121.016 120.400 -0.065 0.000 2.144 78 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 78 D C 2.024 178.313 176.300 -0.018 0.000 0.984 78 D CA 0.833 54.814 54.000 -0.031 0.000 0.834 78 D CB -0.062 40.735 40.800 -0.005 0.000 0.955 78 D HN 0.321 nan 8.370 nan 0.000 0.465 79 I N 0.946 121.522 120.570 0.009 0.000 2.252 79 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 79 I C 2.411 178.541 176.117 0.022 0.000 1.102 79 I CA 0.827 62.150 61.300 0.038 0.000 1.385 79 I CB -0.085 37.965 38.000 0.084 0.000 1.064 79 I HN -0.078 nan 8.210 nan 0.000 0.414 80 A N 0.716 123.526 122.820 -0.017 0.000 1.898 80 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 80 A C 2.269 179.717 177.584 -0.226 0.000 1.181 80 A CA 1.259 53.136 52.037 -0.266 0.000 0.620 80 A CB -0.762 17.945 19.000 -0.489 0.000 0.819 80 A HN 0.373 nan 8.150 nan 0.000 0.442 81 L N -0.926 120.215 121.223 -0.136 0.000 2.141 81 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 81 L C 3.012 179.839 176.870 -0.071 0.000 1.094 81 L CA 0.894 55.675 54.840 -0.098 0.000 0.763 81 L CB -0.415 41.606 42.059 -0.064 0.000 0.908 81 L HN 0.463 nan 8.230 nan 0.000 0.437 82 A N 0.088 122.877 122.820 -0.052 0.000 1.929 82 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 82 A C 2.146 179.710 177.584 -0.033 0.000 1.176 82 A CA 1.105 53.124 52.037 -0.030 0.000 0.628 82 A CB -0.456 18.539 19.000 -0.009 0.000 0.816 82 A HN 0.333 nan 8.150 nan 0.000 0.444 83 I N -0.281 120.260 120.570 -0.048 0.000 2.315 83 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 83 I C 2.595 178.671 176.117 -0.068 0.000 1.117 83 I CA 1.059 62.333 61.300 -0.045 0.000 1.404 83 I CB -0.336 37.646 38.000 -0.030 0.000 1.071 83 I HN 0.380 nan 8.210 nan 0.000 0.419 84 G N -0.216 108.526 108.800 -0.096 0.000 2.403 84 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 84 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 84 G C 1.671 176.537 174.900 -0.055 0.000 1.154 84 G CA 1.139 46.191 45.100 -0.079 0.000 0.784 84 G HN 0.248 nan 8.290 nan 0.000 0.538 85 T N 1.580 116.105 114.554 -0.048 0.000 2.737 85 T HA 0.055 4.405 4.350 -0.000 0.000 0.265 85 T C 2.842 177.523 174.700 -0.030 0.000 1.038 85 T CA 1.404 63.483 62.100 -0.034 0.000 1.144 85 T CB -0.350 68.502 68.868 -0.027 0.000 0.866 85 T HN 0.336 nan 8.240 nan 0.000 0.434 86 A N 0.944 123.747 122.820 -0.029 0.000 1.978 86 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 86 A C 2.215 179.776 177.584 -0.038 0.000 1.170 86 A CA 1.192 53.214 52.037 -0.024 0.000 0.636 86 A CB -0.783 18.209 19.000 -0.013 0.000 0.810 86 A HN 0.383 nan 8.150 nan 0.000 0.448 87 L N -0.953 120.238 121.223 -0.054 0.000 2.017 87 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 87 L C 2.377 179.214 176.870 -0.056 0.000 1.073 87 L CA 1.917 56.713 54.840 -0.073 0.000 0.745 87 L CB -0.528 41.483 42.059 -0.080 0.000 0.894 87 L HN 0.447 nan 8.230 nan 0.000 0.432 88 L N -0.591 120.606 121.223 -0.044 0.000 2.012 88 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 88 L C 2.457 179.310 176.870 -0.029 0.000 1.073 88 L CA 1.882 56.701 54.840 -0.036 0.000 0.748 88 L CB -0.540 41.501 42.059 -0.030 0.000 0.891 88 L HN 0.187 nan 8.230 nan 0.000 0.431 89 K N -0.422 119.963 120.400 -0.026 0.000 2.032 89 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 89 K C 2.109 178.698 176.600 -0.018 0.000 1.048 89 K CA 1.481 57.757 56.287 -0.019 0.000 0.927 89 K CB -0.526 31.965 32.500 -0.015 0.000 0.712 89 K HN 0.498 nan 8.250 nan 0.000 0.441 90 A N 1.107 123.913 122.820 -0.022 0.000 2.024 90 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 90 A C 2.012 179.586 177.584 -0.017 0.000 1.164 90 A CA 1.257 53.283 52.037 -0.018 0.000 0.643 90 A CB -0.511 18.473 19.000 -0.026 0.000 0.806 90 A HN 0.205 nan 8.150 nan 0.000 0.451 91 L N -1.462 119.746 121.223 -0.025 0.000 2.395 91 L HA 0.143 4.483 4.340 -0.000 0.000 0.218 91 L C 1.766 178.626 176.870 -0.017 0.000 1.130 91 L CA 0.373 55.199 54.840 -0.023 0.000 0.826 91 L CB -0.665 41.373 42.059 -0.035 0.000 0.941 91 L HN 0.651 nan 8.230 nan 0.000 0.451 92 G N 0.328 109.118 108.800 -0.015 0.000 2.574 92 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.282 92 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.282 92 G C 0.513 175.404 174.900 -0.014 0.000 1.257 92 G CA 0.406 45.498 45.100 -0.012 0.000 0.956 92 G HN 0.350 nan 8.290 nan 0.000 0.560 93 E N 0.528 120.721 120.200 -0.012 0.000 2.359 93 E HA 0.396 4.746 4.350 -0.000 0.000 0.187 93 E C 1.112 177.703 176.600 -0.014 0.000 1.081 93 E CA 0.998 57.390 56.400 -0.013 0.000 0.929 93 E CB -0.611 29.083 29.700 -0.009 0.000 1.086 93 E HN 1.115 nan 8.360 nan 0.000 0.462 94 R N -1.505 118.986 120.500 -0.016 0.000 3.267 94 R HA -0.125 4.215 4.340 -0.000 0.000 0.254 94 R C 0.328 176.620 176.300 -0.014 0.000 0.993 94 R CA 0.752 56.840 56.100 -0.020 0.000 0.670 94 R CB -2.711 27.570 30.300 -0.032 0.000 1.125 94 R HN 0.588 nan 8.270 nan 0.000 0.434 95 K N 0.781 121.177 120.400 -0.007 0.000 2.297 95 K HA 0.441 4.761 4.320 -0.000 0.000 0.286 95 K C 1.307 177.909 176.600 0.002 0.000 1.053 95 K CA 0.342 56.628 56.287 -0.002 0.000 0.940 95 K CB 0.718 33.219 32.500 0.000 0.000 1.019 95 K HN 0.777 nan 8.250 nan 0.000 0.475 96 G N 1.677 110.480 108.800 0.005 0.000 2.233 96 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.270 96 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.270 96 G C 0.336 175.245 174.900 0.015 0.000 1.011 96 G CA 0.704 45.811 45.100 0.012 0.000 0.762 96 G HN 1.399 nan 8.290 nan 0.000 0.511 97 I N -3.387 117.189 120.570 0.009 0.000 2.612 97 I HA 0.367 4.537 4.170 -0.000 0.000 0.295 97 I C 1.439 177.571 176.117 0.025 0.000 1.011 97 I CA -1.115 60.192 61.300 0.012 0.000 1.326 97 I CB 0.502 38.500 38.000 -0.003 0.000 1.427 97 I HN -0.173 nan 8.210 nan 0.000 0.537 98 N N 2.349 121.075 118.700 0.043 0.000 2.094 98 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 98 N C 1.407 176.971 175.510 0.091 0.000 1.023 98 N CA 1.578 54.681 53.050 0.088 0.000 0.857 98 N CB -0.372 38.173 38.487 0.096 0.000 1.013 98 N HN 0.744 nan 8.380 nan 0.000 0.426 99 R N -2.017 118.477 120.500 -0.010 0.000 3.902 99 R HA -0.208 4.132 4.340 -0.000 0.000 0.445 99 R C -0.754 175.371 176.300 -0.292 0.000 0.709 99 R CA 1.192 57.187 56.100 -0.175 0.000 1.607 99 R CB -1.278 28.857 30.300 -0.275 0.000 2.233 99 R HN 0.167 nan 8.270 nan 0.000 0.430 100 F N -0.656 119.309 119.950 0.024 0.000 2.556 100 F HA 0.670 5.197 4.527 -0.000 0.000 0.327 100 F C 0.898 176.718 175.800 0.033 0.000 1.059 100 F CA 0.022 58.041 58.000 0.032 0.000 0.953 100 F CB 2.195 41.219 39.000 0.040 0.000 1.227 100 F HN 0.049 nan 8.300 nan 0.000 0.478 101 G N 0.710 109.662 108.800 0.253 0.000 2.682 101 G HA2 0.500 4.460 3.960 -0.000 0.000 0.300 101 G HA3 0.500 4.460 3.960 -0.000 0.000 0.300 101 G C -2.544 172.460 174.900 0.174 0.000 1.391 101 G CA -0.497 44.700 45.100 0.162 0.000 0.990 101 G HN 0.536 nan 8.290 nan 0.000 0.501 102 D N 0.254 120.768 120.400 0.190 0.000 2.763 102 D HA 0.618 5.258 4.640 -0.000 0.000 0.235 102 D C -1.934 174.559 176.300 0.321 0.000 1.334 102 D CA -0.412 53.721 54.000 0.222 0.000 0.950 102 D CB 1.458 42.378 40.800 0.200 0.000 1.433 102 D HN 0.208 nan 8.370 nan 0.000 0.580 103 F N 1.941 121.971 119.950 0.133 0.000 2.622 103 F HA 0.444 4.971 4.527 0.000 0.000 0.318 103 F C -1.181 174.717 175.800 0.163 0.000 1.135 103 F CA -0.323 57.750 58.000 0.121 0.000 1.015 103 F CB 2.397 41.441 39.000 0.074 0.000 1.275 103 F HN 0.148 nan 8.300 nan 0.000 0.457 104 T N 5.149 119.468 114.554 -0.392 0.000 2.821 104 T HA 0.704 5.054 4.350 -0.000 0.000 0.307 104 T C -0.403 174.096 174.700 -0.335 0.000 1.034 104 T CA -0.341 61.638 62.100 -0.203 0.000 0.953 104 T CB 0.689 69.462 68.868 -0.159 0.000 0.968 104 T HN 0.719 nan 8.240 nan 0.000 0.462 105 A N 6.118 128.921 122.820 -0.028 0.000 2.309 105 A HA 0.815 5.135 4.320 -0.000 0.000 0.298 105 A C -2.502 175.099 177.584 0.029 0.000 1.165 105 A CA -1.646 50.439 52.037 0.080 0.000 0.821 105 A CB 0.522 19.657 19.000 0.224 0.000 1.102 105 A HN 0.471 nan 8.150 nan 0.000 0.500 106 P HA 0.561 nan 4.420 nan 0.000 0.289 106 P C -1.345 175.954 177.300 -0.001 0.000 1.293 106 P CA -0.609 62.493 63.100 0.005 0.000 0.897 106 P CB 1.837 33.531 31.700 -0.010 0.000 1.166 107 L N 2.281 123.482 121.223 -0.037 0.000 2.529 107 L HA 0.417 4.757 4.340 -0.000 0.000 0.258 107 L C -0.250 176.481 176.870 -0.232 0.000 1.032 107 L CA 0.258 55.026 54.840 -0.119 0.000 0.899 107 L CB -0.579 41.412 42.059 -0.114 0.000 1.174 107 L HN 0.354 nan 8.230 nan 0.000 0.458 108 D N 1.511 121.809 120.400 -0.170 0.000 3.845 108 D HA -0.300 4.340 4.640 -0.000 0.000 0.144 108 D C 1.034 177.321 176.300 -0.022 0.000 0.889 108 D CA 1.875 55.809 54.000 -0.110 0.000 1.096 108 D CB -0.282 40.415 40.800 -0.173 0.000 0.515 108 D HN 0.732 nan 8.370 nan 0.000 0.525 109 E N 1.971 122.203 120.200 0.053 0.000 2.481 109 E HA 0.231 4.581 4.350 -0.000 0.000 0.195 109 E C 0.560 177.202 176.600 0.070 0.000 1.047 109 E CA 0.897 57.341 56.400 0.073 0.000 0.867 109 E CB -0.131 29.631 29.700 0.104 0.000 0.858 109 E HN 0.485 nan 8.360 nan 0.000 0.513 110 A N 1.007 123.874 122.820 0.078 0.000 2.271 110 A HA 0.600 4.920 4.320 -0.000 0.000 0.288 110 A C -0.630 176.976 177.584 0.036 0.000 1.094 110 A CA -0.561 51.520 52.037 0.074 0.000 0.828 110 A CB 0.609 19.680 19.000 0.118 0.000 1.091 110 A HN 0.250 nan 8.150 nan 0.000 0.493 111 L N 1.812 123.055 121.223 0.034 0.000 2.710 111 L HA 0.490 4.830 4.340 -0.000 0.000 0.262 111 L C -1.750 175.136 176.870 0.028 0.000 0.940 111 L CA -0.057 54.794 54.840 0.019 0.000 0.944 111 L CB 1.475 43.535 42.059 0.002 0.000 1.348 111 L HN 0.557 nan 8.230 nan 0.000 0.425 112 I N 4.013 124.607 120.570 0.040 0.000 2.509 112 I HA 0.383 4.553 4.170 -0.000 0.000 0.293 112 I C -0.511 175.663 176.117 0.095 0.000 1.020 112 I CA -0.491 60.837 61.300 0.048 0.000 1.088 112 I CB 1.828 39.848 38.000 0.032 0.000 1.267 112 I HN 0.703 nan 8.210 nan 0.000 0.430 113 H N 5.767 124.829 119.070 -0.014 0.000 2.476 113 H HA 0.664 5.220 4.556 -0.000 0.000 0.328 113 H C -1.796 173.552 175.328 0.033 0.000 1.073 113 H CA -0.568 55.479 56.048 -0.001 0.000 1.229 113 H CB 1.979 31.731 29.762 -0.017 0.000 1.432 113 H HN 0.334 nan 8.280 nan 0.000 0.477 114 V N 4.545 124.331 119.914 -0.214 0.000 2.482 114 V HA 0.167 4.287 4.120 -0.000 0.000 0.295 114 V C -0.308 175.680 176.094 -0.176 0.000 1.026 114 V CA -0.634 61.560 62.300 -0.178 0.000 0.856 114 V CB 1.510 33.359 31.823 0.043 0.000 1.001 114 V HN 0.764 nan 8.190 nan 0.000 0.424 115 S N 5.925 121.512 115.700 -0.188 0.000 2.707 115 S HA 0.826 5.296 4.470 -0.000 0.000 0.312 115 S C -0.798 173.868 174.600 0.110 0.000 1.116 115 S CA -0.518 57.676 58.200 -0.010 0.000 1.078 115 S CB 0.655 63.846 63.200 -0.015 0.000 0.997 115 S HN 0.689 nan 8.310 nan 0.000 0.477 116 L N 2.248 123.549 121.223 0.129 0.000 2.279 116 L HA 1.004 5.344 4.340 -0.000 0.000 0.262 116 L C -1.032 175.924 176.870 0.144 0.000 1.019 116 L CA -0.662 54.250 54.840 0.120 0.000 0.823 116 L CB 1.714 43.815 42.059 0.069 0.000 1.358 116 L HN 0.435 nan 8.230 nan 0.000 0.432 117 D N 0.781 121.214 120.400 0.055 0.000 2.891 117 D HA 0.341 4.981 4.640 -0.000 0.000 0.224 117 D C -1.350 174.863 176.300 -0.144 0.000 1.321 117 D CA -0.248 53.682 54.000 -0.117 0.000 0.929 117 D CB 1.547 42.317 40.800 -0.051 0.000 1.551 117 D HN 0.751 nan 8.370 nan 0.000 0.574 118 L N 3.531 124.630 121.223 -0.207 0.000 2.404 118 L HA 0.231 4.571 4.340 -0.000 0.000 0.277 118 L C 1.302 178.085 176.870 -0.145 0.000 1.184 118 L CA -0.210 54.549 54.840 -0.135 0.000 1.013 118 L CB 0.130 42.119 42.059 -0.116 0.000 1.318 118 L HN 0.399 nan 8.230 nan 0.000 0.435 119 S N -0.621 115.019 115.700 -0.100 0.000 2.502 119 S HA 0.161 4.631 4.470 -0.000 0.000 0.215 119 S C 1.527 176.099 174.600 -0.046 0.000 1.009 119 S CA 0.288 58.438 58.200 -0.084 0.000 0.908 119 S CB 0.735 63.905 63.200 -0.050 0.000 0.801 119 S HN 0.773 nan 8.310 nan 0.000 0.505 120 G N 1.586 110.365 108.800 -0.035 0.000 2.162 120 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 120 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 120 G C 0.034 174.930 174.900 -0.007 0.000 0.976 120 G CA 0.112 45.199 45.100 -0.021 0.000 0.655 120 G HN 0.572 nan 8.290 nan 0.000 0.533 121 R N 0.817 121.318 120.500 0.001 0.000 2.468 121 R HA 0.398 4.738 4.340 -0.000 0.000 0.302 121 R C -2.743 173.581 176.300 0.040 0.000 1.041 121 R CA -1.707 54.404 56.100 0.019 0.000 0.899 121 R CB 2.516 32.827 30.300 0.019 0.000 1.167 121 R HN 0.134 nan 8.270 nan 0.000 0.483 122 P HA 0.075 nan 4.420 nan 0.000 0.281 122 P C -1.459 175.917 177.300 0.127 0.000 1.252 122 P CA -0.106 63.026 63.100 0.053 0.000 0.778 122 P CB 0.781 32.493 31.700 0.020 0.000 0.895 123 Y N 3.347 123.621 120.300 -0.044 0.000 2.521 123 Y HA 0.493 5.043 4.550 -0.000 0.000 0.332 123 Y C -2.105 173.738 175.900 -0.095 0.000 1.121 123 Y CA -1.227 56.840 58.100 -0.056 0.000 1.037 123 Y CB 1.689 40.122 38.460 -0.046 0.000 1.330 123 Y HN 0.248 nan 8.280 nan 0.000 0.452 124 L N 5.516 126.277 121.223 -0.770 0.000 2.342 124 L HA 0.835 5.175 4.340 -0.000 0.000 0.276 124 L C -0.470 175.950 176.870 -0.751 0.000 0.997 124 L CA -0.184 54.318 54.840 -0.562 0.000 0.838 124 L CB 1.346 43.225 42.059 -0.299 0.000 1.224 124 L HN 0.802 nan 8.230 nan 0.000 0.416 125 G N 3.784 112.340 108.800 -0.407 0.000 2.322 125 G HA2 0.404 4.364 3.960 -0.000 0.000 0.309 125 G HA3 0.404 4.364 3.960 -0.000 0.000 0.309 125 G C -1.851 173.109 174.900 0.101 0.000 1.121 125 G CA -0.216 44.902 45.100 0.029 0.000 0.886 125 G HN 0.598 nan 8.290 nan 0.000 0.447 126 Y N 2.227 122.503 120.300 -0.041 0.000 2.333 126 Y HA 0.374 4.924 4.550 -0.000 0.000 0.324 126 Y C -0.625 175.272 175.900 -0.004 0.000 1.033 126 Y CA -1.154 56.916 58.100 -0.050 0.000 1.224 126 Y CB 1.396 39.812 38.460 -0.074 0.000 1.120 126 Y HN 0.571 nan 8.280 nan 0.000 0.457 127 N N 5.992 124.571 118.700 -0.201 0.000 2.886 127 N HA 0.343 5.083 4.740 -0.000 0.000 0.285 127 N C -1.712 173.646 175.510 -0.253 0.000 1.706 127 N CA -0.395 52.578 53.050 -0.129 0.000 0.904 127 N CB 1.091 39.560 38.487 -0.030 0.000 1.224 127 N HN 0.283 nan 8.380 nan 0.000 0.488 128 L N 0.852 121.812 121.223 -0.438 0.000 2.330 128 L HA 0.780 5.120 4.340 -0.000 0.000 0.271 128 L C 0.003 176.822 176.870 -0.086 0.000 1.013 128 L CA -0.454 54.178 54.840 -0.346 0.000 0.816 128 L CB 1.579 43.253 42.059 -0.643 0.000 1.287 128 L HN 0.449 nan 8.230 nan 0.000 0.435 129 E N 3.959 124.147 120.200 -0.021 0.000 2.621 129 E HA 0.478 4.828 4.350 -0.000 0.000 0.263 129 E C -1.079 175.548 176.600 0.045 0.000 1.033 129 E CA -0.259 56.159 56.400 0.030 0.000 0.778 129 E CB 0.508 30.219 29.700 0.019 0.000 1.426 129 E HN 0.555 nan 8.360 nan 0.000 0.394 130 I N 3.728 124.340 120.570 0.070 0.000 2.301 130 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 130 I C -1.072 175.073 176.117 0.048 0.000 1.046 130 I CA -1.903 59.439 61.300 0.070 0.000 1.282 130 I CB 1.967 40.026 38.000 0.099 0.000 1.409 130 I HN 0.445 nan 8.210 nan 0.000 0.484 131 P HA -0.041 nan 4.420 nan 0.000 0.223 131 P C 0.449 177.758 177.300 0.015 0.000 1.151 131 P CA 0.803 63.917 63.100 0.024 0.000 0.787 131 P CB -0.170 31.543 31.700 0.022 0.000 0.788 132 T N -3.742 110.819 114.554 0.012 0.000 2.925 132 T HA 0.319 4.669 4.350 -0.000 0.000 0.285 132 T C 0.900 175.595 174.700 -0.009 0.000 1.021 132 T CA -0.683 61.416 62.100 -0.002 0.000 1.042 132 T CB 1.975 70.837 68.868 -0.010 0.000 1.037 132 T HN -0.081 nan 8.240 nan 0.000 0.481 133 Q N -0.098 119.690 119.800 -0.020 0.000 2.424 133 Q HA 0.209 4.549 4.340 -0.000 0.000 0.204 133 Q C 0.284 176.250 176.000 -0.057 0.000 0.933 133 Q CA 0.512 56.295 55.803 -0.033 0.000 0.929 133 Q CB 0.320 29.041 28.738 -0.030 0.000 1.037 133 Q HN 0.469 nan 8.270 nan 0.000 0.511 134 R N -0.208 120.258 120.500 -0.056 0.000 2.535 134 R HA 0.267 4.607 4.340 -0.000 0.000 0.274 134 R C -1.681 174.571 176.300 -0.080 0.000 1.090 134 R CA -0.372 55.683 56.100 -0.074 0.000 0.930 134 R CB 2.106 32.372 30.300 -0.056 0.000 1.223 134 R HN -0.100 nan 8.270 nan 0.000 0.441 135 V N 2.225 122.058 119.914 -0.135 0.000 2.334 135 V HA 0.814 4.934 4.120 -0.000 0.000 0.281 135 V C 1.002 177.014 176.094 -0.137 0.000 1.016 135 V CA 0.121 62.312 62.300 -0.182 0.000 0.832 135 V CB 0.455 32.025 31.823 -0.422 0.000 0.999 135 V HN 0.998 nan 8.190 nan 0.000 0.439 136 G N 5.227 113.998 108.800 -0.049 0.000 2.629 136 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.313 136 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.313 136 G C 0.879 175.779 174.900 -0.001 0.000 1.217 136 G CA 1.309 46.407 45.100 -0.004 0.000 0.994 136 G HN 1.970 nan 8.290 nan 0.000 0.549 137 T N -2.979 111.596 114.554 0.035 0.000 3.129 137 T HA 0.445 4.795 4.350 -0.000 0.000 0.267 137 T C 0.405 175.144 174.700 0.066 0.000 1.018 137 T CA 0.732 62.853 62.100 0.035 0.000 0.903 137 T CB 0.310 69.202 68.868 0.041 0.000 1.067 137 T HN 0.853 nan 8.240 nan 0.000 0.549 138 Y N 3.400 123.641 120.300 -0.098 0.000 2.486 138 Y HA 0.356 4.906 4.550 -0.000 0.000 0.348 138 Y C 0.242 176.073 175.900 -0.116 0.000 1.000 138 Y CA -1.881 56.152 58.100 -0.112 0.000 1.253 138 Y CB 0.035 38.368 38.460 -0.212 0.000 1.140 138 Y HN 0.129 nan 8.280 nan 0.000 0.526 139 D N 3.745 123.901 120.400 -0.406 0.000 2.533 139 D HA -0.101 4.539 4.640 -0.000 0.000 0.236 139 D C 0.650 176.614 176.300 -0.560 0.000 1.137 139 D CA 0.771 54.542 54.000 -0.381 0.000 0.867 139 D CB 1.402 42.035 40.800 -0.278 0.000 1.170 139 D HN 0.763 nan 8.370 nan 0.000 0.474 140 T N 3.246 117.635 114.554 -0.276 0.000 3.081 140 T HA -0.040 4.310 4.350 -0.000 0.000 0.255 140 T C 1.683 176.340 174.700 -0.070 0.000 1.113 140 T CA 0.495 62.497 62.100 -0.163 0.000 1.082 140 T CB 0.186 69.020 68.868 -0.057 0.000 0.939 140 T HN 0.430 nan 8.240 nan 0.000 0.506 141 Q N 0.270 120.020 119.800 -0.082 0.000 2.291 141 Q HA 0.015 4.355 4.340 -0.000 0.000 0.205 141 Q C 1.626 177.624 176.000 -0.004 0.000 0.970 141 Q CA 0.759 56.553 55.803 -0.016 0.000 0.876 141 Q CB -0.075 28.662 28.738 -0.002 0.000 0.935 141 Q HN 0.341 nan 8.270 nan 0.000 0.455 142 L N -0.264 120.900 121.223 -0.099 0.000 2.362 142 L HA -0.125 4.215 4.340 -0.000 0.000 0.219 142 L C 2.041 178.996 176.870 0.142 0.000 1.134 142 L CA 1.085 55.897 54.840 -0.048 0.000 0.807 142 L CB -0.672 41.216 42.059 -0.284 0.000 0.927 142 L HN 0.055 nan 8.230 nan 0.000 0.447 143 V N -0.676 119.366 119.914 0.213 0.000 2.295 143 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 143 V C 2.517 178.814 176.094 0.338 0.000 1.049 143 V CA 1.778 64.312 62.300 0.391 0.000 1.024 143 V CB -0.452 31.677 31.823 0.509 0.000 0.648 143 V HN 0.505 nan 8.190 nan 0.000 0.447 144 E N -0.631 119.598 120.200 0.049 0.000 2.085 144 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 144 E C 2.306 178.831 176.600 -0.124 0.000 0.994 144 E CA 1.366 57.492 56.400 -0.456 0.000 0.801 144 E CB -0.142 29.088 29.700 -0.783 0.000 0.743 144 E HN 0.669 nan 8.360 nan 0.000 0.453 145 H N -0.586 118.427 119.070 -0.094 0.000 2.462 145 H HA -0.114 4.442 4.556 0.000 0.000 0.292 145 H C 1.682 176.977 175.328 -0.055 0.000 1.049 145 H CA 1.254 57.250 56.048 -0.086 0.000 1.334 145 H CB -0.273 29.421 29.762 -0.114 0.000 1.404 145 H HN 0.272 nan 8.280 nan 0.000 0.544 146 F N -0.071 119.875 119.950 -0.006 0.000 2.113 146 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 146 F C 1.858 177.509 175.800 -0.248 0.000 1.103 146 F CA 1.219 59.120 58.000 -0.165 0.000 1.248 146 F CB -0.775 38.091 39.000 -0.223 0.000 0.999 146 F HN 0.019 nan 8.300 nan 0.000 0.475 147 F N 0.281 120.187 119.950 -0.073 0.000 2.365 147 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 147 F C 2.476 178.134 175.800 -0.236 0.000 1.090 147 F CA 1.093 58.935 58.000 -0.264 0.000 1.408 147 F CB -0.534 38.361 39.000 -0.175 0.000 1.060 147 F HN 0.113 nan 8.300 nan 0.000 0.534 148 Q N 0.219 120.009 119.800 -0.017 0.000 2.020 148 Q HA -0.111 4.229 4.340 -0.000 0.000 0.198 148 Q C 2.274 178.234 176.000 -0.067 0.000 0.974 148 Q CA 2.086 57.848 55.803 -0.068 0.000 0.829 148 Q CB -0.453 28.218 28.738 -0.112 0.000 0.894 148 Q HN 0.120 nan 8.270 nan 0.000 0.433 149 S N 0.371 116.047 115.700 -0.039 0.000 2.382 149 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 149 S C 1.764 176.270 174.600 -0.157 0.000 1.027 149 S CA 1.096 59.255 58.200 -0.068 0.000 0.991 149 S CB -0.456 62.710 63.200 -0.058 0.000 0.823 149 S HN 0.483 nan 8.310 nan 0.000 0.469 150 L N 1.225 122.275 121.223 -0.288 0.000 2.042 150 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 150 L C 2.111 178.900 176.870 -0.136 0.000 1.076 150 L CA 1.314 55.976 54.840 -0.297 0.000 0.749 150 L CB -0.250 41.510 42.059 -0.498 0.000 0.893 150 L HN 0.150 nan 8.230 nan 0.000 0.432 151 V N 0.196 120.052 119.914 -0.097 0.000 2.548 151 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 151 V C 2.148 178.217 176.094 -0.041 0.000 1.055 151 V CA 1.677 63.951 62.300 -0.044 0.000 1.065 151 V CB -0.696 31.103 31.823 -0.041 0.000 0.681 151 V HN 0.518 nan 8.190 nan 0.000 0.462 152 N N 0.419 119.088 118.700 -0.052 0.000 2.270 152 N HA -0.105 4.635 4.740 -0.000 0.000 0.181 152 N C 1.992 177.483 175.510 -0.032 0.000 1.016 152 N CA 1.873 54.901 53.050 -0.036 0.000 0.870 152 N CB -0.358 38.109 38.487 -0.033 0.000 0.979 152 N HN 0.689 nan 8.380 nan 0.000 0.431 153 T N -3.150 111.378 114.554 -0.044 0.000 3.035 153 T HA 0.073 4.423 4.350 -0.000 0.000 0.259 153 T C 1.957 176.636 174.700 -0.036 0.000 1.078 153 T CA 0.863 62.940 62.100 -0.039 0.000 1.132 153 T CB -0.129 68.710 68.868 -0.047 0.000 0.900 153 T HN 0.051 nan 8.240 nan 0.000 0.480 154 S N 1.119 116.795 115.700 -0.040 0.000 2.414 154 S HA 0.296 4.766 4.470 -0.000 0.000 0.227 154 S C 1.635 176.221 174.600 -0.024 0.000 1.022 154 S CA 0.936 59.117 58.200 -0.033 0.000 0.958 154 S CB -1.126 62.059 63.200 -0.025 0.000 0.797 154 S HN 1.328 nan 8.310 nan 0.000 0.493 155 G N 1.524 110.313 108.800 -0.018 0.000 2.368 155 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.290 155 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.290 155 G C -0.432 174.462 174.900 -0.010 0.000 1.098 155 G CA 0.516 45.608 45.100 -0.013 0.000 1.073 155 G HN 0.573 nan 8.290 nan 0.000 0.511 156 M N 0.708 120.309 119.600 0.002 0.000 2.395 156 M HA 0.507 4.987 4.480 -0.000 0.000 0.307 156 M C -0.268 176.047 176.300 0.026 0.000 1.091 156 M CA -0.520 54.787 55.300 0.012 0.000 0.919 156 M CB 1.879 34.503 32.600 0.039 0.000 1.662 156 M HN 0.117 nan 8.290 nan 0.000 0.440 157 T N 4.926 119.497 114.554 0.028 0.000 2.749 157 T HA 0.606 4.956 4.350 -0.000 0.000 0.287 157 T C -1.212 173.489 174.700 0.002 0.000 0.970 157 T CA -0.412 61.713 62.100 0.040 0.000 0.980 157 T CB 0.609 69.520 68.868 0.072 0.000 0.924 157 T HN 0.516 nan 8.240 nan 0.000 0.456 158 L N 4.819 125.978 121.223 -0.108 0.000 2.491 158 L HA 0.398 4.738 4.340 -0.000 0.000 0.267 158 L C -1.357 175.341 176.870 -0.287 0.000 0.971 158 L CA -0.427 54.354 54.840 -0.099 0.000 0.857 158 L CB 1.180 43.237 42.059 -0.004 0.000 1.226 158 L HN 0.621 nan 8.230 nan 0.000 0.408 159 H N 6.638 125.732 119.070 0.040 0.000 2.581 159 H HA 0.508 5.064 4.556 -0.000 0.000 0.308 159 H C -0.597 174.667 175.328 -0.108 0.000 1.040 159 H CA -0.324 55.723 56.048 -0.001 0.000 1.231 159 H CB 1.529 31.303 29.762 0.020 0.000 1.396 159 H HN 0.539 nan 8.280 nan 0.000 0.467 160 I N 3.778 124.319 120.570 -0.048 0.000 2.392 160 I HA 0.397 4.567 4.170 -0.000 0.000 0.295 160 I C 0.290 176.327 176.117 -0.133 0.000 0.985 160 I CA -0.532 60.669 61.300 -0.165 0.000 1.221 160 I CB 1.161 38.962 38.000 -0.332 0.000 1.366 160 I HN 0.306 nan 8.210 nan 0.000 0.467 161 R N 4.749 125.186 120.500 -0.105 0.000 2.533 161 R HA 0.306 4.646 4.340 -0.000 0.000 0.288 161 R C -1.159 175.118 176.300 -0.039 0.000 1.039 161 R CA -0.834 55.240 56.100 -0.044 0.000 0.909 161 R CB 2.559 32.900 30.300 0.069 0.000 1.195 161 R HN 0.587 nan 8.270 nan 0.000 0.438 162 Q N 3.585 123.350 119.800 -0.060 0.000 2.322 162 Q HA 0.220 4.560 4.340 -0.000 0.000 0.256 162 Q C 0.322 176.319 176.000 -0.004 0.000 0.960 162 Q CA -0.151 55.633 55.803 -0.032 0.000 0.934 162 Q CB 0.994 29.704 28.738 -0.046 0.000 1.200 162 Q HN 0.668 nan 8.270 nan 0.000 0.435 163 L N 2.404 123.632 121.223 0.008 0.000 2.307 163 L HA 0.402 4.742 4.340 -0.000 0.000 0.211 163 L C 0.458 177.330 176.870 0.004 0.000 1.099 163 L CA 0.277 55.119 54.840 0.003 0.000 0.816 163 L CB 0.258 42.315 42.059 -0.003 0.000 0.952 163 L HN 0.661 nan 8.230 nan 0.000 0.455 164 A N -0.893 121.934 122.820 0.012 0.000 2.586 164 A HA 0.693 5.013 4.320 -0.000 0.000 0.291 164 A C -0.731 176.875 177.584 0.036 0.000 1.062 164 A CA 0.098 52.148 52.037 0.020 0.000 0.666 164 A CB 1.096 20.107 19.000 0.018 0.000 1.281 164 A HN 0.104 nan 8.150 nan 0.000 0.421 165 G N -0.446 108.382 108.800 0.048 0.000 2.306 165 G HA2 0.440 4.400 3.960 -0.000 0.000 0.340 165 G HA3 0.440 4.400 3.960 -0.000 0.000 0.340 165 G C -0.574 174.367 174.900 0.067 0.000 1.630 165 G CA 0.370 45.514 45.100 0.074 0.000 0.937 165 G HN 0.812 nan 8.290 nan 0.000 0.693 166 E N -0.229 120.019 120.200 0.081 0.000 2.520 166 E HA 0.111 4.461 4.350 -0.000 0.000 0.201 166 E C 0.984 177.608 176.600 0.040 0.000 0.894 166 E CA -0.396 56.036 56.400 0.054 0.000 1.161 166 E CB 0.340 30.068 29.700 0.047 0.000 1.137 166 E HN 0.396 nan 8.360 nan 0.000 0.510 167 N N 0.849 119.566 118.700 0.028 0.000 2.470 167 N HA 0.020 4.760 4.740 -0.000 0.000 0.268 167 N C 0.375 175.900 175.510 0.025 0.000 1.136 167 N CA 0.090 53.110 53.050 -0.051 0.000 0.961 167 N CB 1.273 39.567 38.487 -0.321 0.000 1.067 167 N HN -0.016 nan 8.380 nan 0.000 0.468 168 S N 2.402 118.128 115.700 0.042 0.000 2.370 168 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 168 S C 1.494 176.197 174.600 0.172 0.000 1.033 168 S CA 1.127 59.381 58.200 0.091 0.000 1.011 168 S CB -0.432 62.801 63.200 0.054 0.000 0.852 168 S HN 0.737 nan 8.310 nan 0.000 0.457 169 H N 0.507 119.628 119.070 0.085 0.000 2.421 169 H HA -0.027 4.529 4.556 -0.000 0.000 0.298 169 H C 1.898 177.417 175.328 0.318 0.000 1.087 169 H CA 1.855 58.044 56.048 0.235 0.000 1.330 169 H CB -0.204 29.669 29.762 0.186 0.000 1.388 169 H HN 0.611 nan 8.280 nan 0.000 0.526 170 H N -1.032 118.145 119.070 0.179 0.000 2.395 170 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 170 H C 2.203 177.583 175.328 0.086 0.000 1.070 170 H CA 0.990 57.099 56.048 0.103 0.000 1.356 170 H CB 0.287 30.115 29.762 0.109 0.000 1.401 170 H HN 0.327 nan 8.280 nan 0.000 0.524 171 I N 0.532 121.242 120.570 0.234 0.000 2.202 171 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 171 I C 2.063 178.293 176.117 0.188 0.000 1.091 171 I CA 1.181 62.583 61.300 0.169 0.000 1.368 171 I CB -0.116 37.962 38.000 0.131 0.000 1.058 171 I HN 0.212 nan 8.210 nan 0.000 0.410 172 I N 0.472 121.188 120.570 0.244 0.000 2.233 172 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 172 I C 2.617 178.946 176.117 0.353 0.000 1.093 172 I CA 1.361 62.877 61.300 0.360 0.000 1.380 172 I CB -0.335 37.938 38.000 0.455 0.000 1.067 172 I HN 0.235 nan 8.210 nan 0.000 0.413 173 E N 1.295 121.589 120.200 0.158 0.000 2.077 173 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 173 E C 2.273 178.920 176.600 0.077 0.000 0.989 173 E CA 1.317 57.727 56.400 0.015 0.000 0.800 173 E CB -0.039 29.564 29.700 -0.163 0.000 0.746 173 E HN 0.472 nan 8.360 nan 0.000 0.452 174 A N 0.062 122.935 122.820 0.089 0.000 1.972 174 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 174 A C 2.328 179.982 177.584 0.116 0.000 1.169 174 A CA 1.876 53.958 52.037 0.074 0.000 0.635 174 A CB -0.788 18.253 19.000 0.068 0.000 0.810 174 A HN 0.322 nan 8.150 nan 0.000 0.446 175 T N -0.956 113.693 114.554 0.158 0.000 2.821 175 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 175 T C 1.410 176.216 174.700 0.175 0.000 1.046 175 T CA 1.374 63.545 62.100 0.119 0.000 1.139 175 T CB -0.369 68.555 68.868 0.093 0.000 0.871 175 T HN 0.430 nan 8.240 nan 0.000 0.454 176 F N 1.220 121.271 119.950 0.169 0.000 2.456 176 F HA 0.168 4.695 4.527 -0.000 0.000 0.298 176 F C 2.282 178.168 175.800 0.142 0.000 1.104 176 F CA 0.656 58.787 58.000 0.219 0.000 1.435 176 F CB -0.073 38.974 39.000 0.079 0.000 1.078 176 F HN 0.024 nan 8.300 nan 0.000 0.546 177 K N -0.204 120.282 120.400 0.142 0.000 2.031 177 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 177 K C 2.335 178.989 176.600 0.089 0.000 1.049 177 K CA 1.023 57.257 56.287 -0.088 0.000 0.939 177 K CB -0.369 31.969 32.500 -0.270 0.000 0.717 177 K HN 0.166 nan 8.250 nan 0.000 0.438 178 A N 0.892 123.825 122.820 0.189 0.000 1.933 178 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 178 A C 1.975 179.700 177.584 0.234 0.000 1.175 178 A CA 1.258 53.466 52.037 0.286 0.000 0.628 178 A CB -0.633 18.509 19.000 0.236 0.000 0.814 178 A HN 0.383 nan 8.150 nan 0.000 0.444 179 F N 0.763 120.764 119.950 0.085 0.000 2.206 179 F HA 0.094 4.621 4.527 -0.000 0.000 0.298 179 F C 2.393 178.285 175.800 0.152 0.000 1.090 179 F CA 1.031 59.079 58.000 0.079 0.000 1.323 179 F CB -0.299 38.731 39.000 0.050 0.000 1.028 179 F HN 0.221 nan 8.300 nan 0.000 0.492 180 A N 0.530 123.457 122.820 0.179 0.000 1.969 180 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 180 A C 2.287 179.879 177.584 0.013 0.000 1.169 180 A CA 1.086 53.231 52.037 0.180 0.000 0.635 180 A CB -0.540 18.640 19.000 0.299 0.000 0.810 180 A HN 0.391 nan 8.150 nan 0.000 0.445 181 R N -0.905 119.553 120.500 -0.071 0.000 2.240 181 R HA 0.124 4.464 4.340 -0.000 0.000 0.203 181 R C 2.054 178.225 176.300 -0.215 0.000 1.011 181 R CA 0.897 56.833 56.100 -0.273 0.000 1.007 181 R CB -0.146 29.775 30.300 -0.632 0.000 0.911 181 R HN 0.505 nan 8.270 nan 0.000 0.468 182 A N 0.664 123.430 122.820 -0.091 0.000 2.044 182 A HA 0.062 4.382 4.320 -0.000 0.000 0.213 182 A C 1.971 179.504 177.584 -0.085 0.000 1.169 182 A CA 0.136 52.153 52.037 -0.034 0.000 0.724 182 A CB -0.091 18.921 19.000 0.021 0.000 0.840 182 A HN 0.167 nan 8.150 nan 0.000 0.463 183 L N -0.699 120.421 121.223 -0.172 0.000 2.217 183 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 183 L C 2.673 179.638 176.870 0.157 0.000 1.107 183 L CA 1.237 56.013 54.840 -0.107 0.000 0.783 183 L CB -0.266 41.655 42.059 -0.231 0.000 0.919 183 L HN 0.510 nan 8.230 nan 0.000 0.442 184 R N -0.341 120.230 120.500 0.118 0.000 2.057 184 R HA -0.206 4.134 4.340 -0.000 0.000 0.229 184 R C 2.234 178.538 176.300 0.006 0.000 1.136 184 R CA 1.507 57.622 56.100 0.025 0.000 0.952 184 R CB -0.321 29.853 30.300 -0.210 0.000 0.848 184 R HN 0.361 nan 8.270 nan 0.000 0.430 185 Q N -0.189 119.596 119.800 -0.025 0.000 2.133 185 Q HA -0.213 4.127 4.340 -0.000 0.000 0.208 185 Q C 1.741 177.763 176.000 0.037 0.000 0.991 185 Q CA 2.196 58.001 55.803 0.004 0.000 0.867 185 Q CB -0.108 28.645 28.738 0.024 0.000 0.911 185 Q HN 0.509 nan 8.270 nan 0.000 0.417 186 A N -0.307 122.536 122.820 0.039 0.000 1.975 186 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 186 A C 2.109 179.708 177.584 0.025 0.000 1.170 186 A CA 1.420 53.478 52.037 0.036 0.000 0.656 186 A CB -0.572 18.434 19.000 0.010 0.000 0.821 186 A HN 0.615 nan 8.150 nan 0.000 0.449 187 T N -1.294 113.287 114.554 0.045 0.000 2.951 187 T HA 0.009 4.359 4.350 -0.000 0.000 0.268 187 T C 0.752 175.480 174.700 0.047 0.000 1.073 187 T CA 0.637 62.771 62.100 0.056 0.000 1.134 187 T CB -0.355 68.592 68.868 0.131 0.000 0.884 187 T HN 0.557 nan 8.240 nan 0.000 0.479 188 E N 2.304 122.528 120.200 0.039 0.000 2.425 188 E HA 0.242 4.592 4.350 -0.000 0.000 0.258 188 E C 0.071 176.685 176.600 0.023 0.000 1.151 188 E CA -0.044 56.371 56.400 0.024 0.000 0.958 188 E CB 0.426 30.132 29.700 0.010 0.000 0.968 188 E HN 0.498 nan 8.360 nan 0.000 0.451 189 T N -0.654 113.911 114.554 0.018 0.000 2.856 189 T HA 0.124 4.474 4.350 -0.000 0.000 0.292 189 T C -0.207 174.506 174.700 0.022 0.000 0.980 189 T CA -1.085 61.026 62.100 0.019 0.000 1.091 189 T CB 1.199 70.076 68.868 0.014 0.000 0.936 189 T HN 0.267 nan 8.240 nan 0.000 0.503 190 D N 3.168 123.584 120.400 0.027 0.000 2.308 190 D HA 0.252 4.892 4.640 -0.000 0.000 0.251 190 D C -2.203 174.110 176.300 0.023 0.000 1.127 190 D CA -2.199 51.819 54.000 0.030 0.000 0.876 190 D CB 0.959 41.783 40.800 0.041 0.000 1.176 190 D HN 0.275 nan 8.370 nan 0.000 0.446 191 P HA 0.214 nan 4.420 nan 0.000 0.259 191 P C -0.002 177.308 177.300 0.017 0.000 1.635 191 P CA 0.009 63.119 63.100 0.016 0.000 1.199 191 P CB -0.323 31.385 31.700 0.013 0.000 1.850 192 R N 0.000 120.511 120.500 0.018 0.000 2.786 192 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 192 R CA 0.000 56.112 56.100 0.020 0.000 0.921 192 R CB 0.000 30.313 30.300 0.021 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535