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 1rxu_1_E DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.597 174.600 -0.004 0.000 1.055 4 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 4 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 5 D N 1.051 121.454 120.400 0.004 0.000 2.366 5 D HA 0.202 4.841 4.640 -0.002 0.000 0.205 5 D C 0.752 177.070 176.300 0.030 0.000 1.022 5 D CA 1.320 55.330 54.000 0.017 0.000 0.868 5 D CB 0.786 41.596 40.800 0.017 0.000 0.953 5 D HN 0.622 nan 8.370 nan 0.000 0.514 6 V N -2.278 117.652 119.914 0.027 0.000 2.914 6 V HA 0.390 4.509 4.120 -0.002 0.000 0.314 6 V C 0.822 176.949 176.094 0.056 0.000 1.084 6 V CA -1.049 61.284 62.300 0.056 0.000 0.963 6 V CB 1.725 33.574 31.823 0.043 0.000 1.025 6 V HN -0.086 nan 8.190 nan 0.000 0.432 7 F N 0.929 120.840 119.950 -0.066 0.000 2.186 7 F HA -0.031 4.495 4.527 -0.002 0.000 0.299 7 F C 1.939 177.540 175.800 -0.330 0.000 1.090 7 F CA 2.357 60.240 58.000 -0.196 0.000 1.307 7 F CB 0.228 39.088 39.000 -0.233 0.000 1.019 7 F HN 0.838 nan 8.300 nan 0.000 0.489 8 H N -1.242 117.725 119.070 -0.171 0.000 2.481 8 H HA 0.198 4.754 4.556 -0.001 0.000 0.291 8 H C 1.995 177.200 175.328 -0.205 0.000 1.009 8 H CA 0.880 56.777 56.048 -0.252 0.000 1.282 8 H CB -0.141 29.482 29.762 -0.232 0.000 1.457 8 H HN 0.100 nan 8.280 nan 0.000 0.525 9 L N -0.092 121.089 121.223 -0.070 0.000 2.313 9 L HA 0.118 4.457 4.340 -0.002 0.000 0.214 9 L C 0.921 177.859 176.870 0.113 0.000 1.119 9 L CA 0.702 55.545 54.840 0.006 0.000 0.809 9 L CB -0.430 41.606 42.059 -0.038 0.000 0.933 9 L HN 0.545 nan 8.230 nan 0.000 0.449 10 G N 1.527 110.302 108.800 -0.042 0.000 2.314 10 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.292 10 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.292 10 G C -0.239 174.700 174.900 0.065 0.000 1.059 10 G CA 0.169 45.242 45.100 -0.045 0.000 0.982 10 G HN 0.271 nan 8.290 nan 0.000 0.505 11 L N -0.512 120.729 121.223 0.030 0.000 2.309 11 L HA 0.902 5.241 4.340 -0.002 0.000 0.261 11 L C 0.596 177.475 176.870 0.016 0.000 1.021 11 L CA -0.640 54.218 54.840 0.031 0.000 0.823 11 L CB 2.495 44.576 42.059 0.037 0.000 1.366 11 L HN 0.375 nan 8.230 nan 0.000 0.423 12 T N -3.511 111.051 114.554 0.012 0.000 2.908 12 T HA 0.305 4.654 4.350 -0.002 0.000 0.290 12 T C 0.527 175.233 174.700 0.009 0.000 1.034 12 T CA -0.841 61.265 62.100 0.009 0.000 1.010 12 T CB 2.071 70.941 68.868 0.004 0.000 1.068 12 T HN 0.646 nan 8.240 nan 0.000 0.481 13 K N 1.036 121.442 120.400 0.010 0.000 2.160 13 K HA -0.207 4.112 4.320 -0.002 0.000 0.206 13 K C 2.009 178.611 176.600 0.004 0.000 1.047 13 K CA 1.634 57.926 56.287 0.008 0.000 0.930 13 K CB -0.194 32.311 32.500 0.009 0.000 0.720 13 K HN 0.711 nan 8.250 nan 0.000 0.450 14 N N 0.291 118.992 118.700 0.002 0.000 2.309 14 N HA -0.140 4.599 4.740 -0.002 0.000 0.182 14 N C 0.802 176.309 175.510 -0.004 0.000 1.018 14 N CA 0.952 54.001 53.050 -0.002 0.000 0.876 14 N CB 0.087 38.573 38.487 -0.003 0.000 0.972 14 N HN 0.228 nan 8.380 nan 0.000 0.434 15 D N 0.714 121.112 120.400 -0.004 0.000 2.219 15 D HA -0.101 4.538 4.640 -0.002 0.000 0.205 15 D C 1.784 178.080 176.300 -0.006 0.000 0.970 15 D CA 0.553 54.548 54.000 -0.008 0.000 0.851 15 D CB 0.061 40.857 40.800 -0.006 0.000 0.943 15 D HN 0.261 nan 8.370 nan 0.000 0.488 16 L N 0.076 121.299 121.223 -0.001 0.000 2.240 16 L HA 0.004 4.343 4.340 -0.002 0.000 0.211 16 L C 0.822 177.690 176.870 -0.004 0.000 1.106 16 L CA 0.684 55.524 54.840 -0.001 0.000 0.793 16 L CB -0.367 41.691 42.059 -0.002 0.000 0.927 16 L HN -0.018 nan 8.230 nan 0.000 0.446 17 Q N -0.463 119.334 119.800 -0.005 0.000 2.468 17 Q HA -0.249 4.090 4.340 -0.002 0.000 0.289 17 Q C 0.997 176.993 176.000 -0.006 0.000 1.299 17 Q CA 0.381 56.180 55.803 -0.005 0.000 0.838 17 Q CB -1.653 27.082 28.738 -0.005 0.000 1.195 17 Q HN 0.619 nan 8.270 nan 0.000 0.456 18 G N -2.296 106.500 108.800 -0.008 0.000 2.143 18 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.249 18 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.249 18 G C 0.250 175.140 174.900 -0.017 0.000 0.981 18 G CA 0.167 45.261 45.100 -0.010 0.000 0.665 18 G HN 1.164 nan 8.290 nan 0.000 0.528 19 A N -0.051 122.757 122.820 -0.020 0.000 2.531 19 A HA 0.611 4.930 4.320 -0.002 0.000 0.236 19 A C 1.477 179.029 177.584 -0.052 0.000 1.062 19 A CA 1.742 53.760 52.037 -0.032 0.000 0.760 19 A CB 0.262 19.245 19.000 -0.028 0.000 0.995 19 A HN 1.563 nan 8.150 nan 0.000 0.501 20 T N 0.019 114.530 114.554 -0.072 0.000 2.986 20 T HA 0.349 4.698 4.350 -0.002 0.000 0.264 20 T C 0.152 174.748 174.700 -0.173 0.000 0.964 20 T CA 0.041 62.079 62.100 -0.103 0.000 0.895 20 T CB -0.384 68.443 68.868 -0.069 0.000 1.163 20 T HN 0.496 nan 8.240 nan 0.000 0.517 21 L N 1.865 122.996 121.223 -0.154 0.000 2.329 21 L HA 0.862 5.201 4.340 -0.002 0.000 0.279 21 L C -1.252 175.504 176.870 -0.190 0.000 1.014 21 L CA -0.917 53.810 54.840 -0.189 0.000 0.814 21 L CB 1.692 43.688 42.059 -0.106 0.000 1.257 21 L HN 0.234 nan 8.230 nan 0.000 0.424 22 A N 5.859 128.525 122.820 -0.257 0.000 2.374 22 A HA 0.654 4.973 4.320 -0.002 0.000 0.305 22 A C -0.911 176.657 177.584 -0.027 0.000 1.053 22 A CA -0.541 51.417 52.037 -0.131 0.000 0.726 22 A CB 0.945 19.857 19.000 -0.145 0.000 1.229 22 A HN 0.671 nan 8.150 nan 0.000 0.431 23 I N 2.720 123.299 120.570 0.015 0.000 2.371 23 I HA 0.334 4.503 4.170 -0.002 0.000 0.290 23 I C -0.118 176.044 176.117 0.076 0.000 1.028 23 I CA -0.496 60.829 61.300 0.041 0.000 1.345 23 I CB 1.597 39.610 38.000 0.021 0.000 1.407 23 I HN 0.463 nan 8.210 nan 0.000 0.501 24 V N 5.774 125.746 119.914 0.097 0.000 2.289 24 V HA 0.483 4.603 4.120 -0.002 0.000 0.272 24 V C -2.489 173.651 176.094 0.075 0.000 1.026 24 V CA -1.908 60.461 62.300 0.114 0.000 0.807 24 V CB 0.398 32.322 31.823 0.170 0.000 1.044 24 V HN 0.468 nan 8.190 nan 0.000 0.443 25 P HA 0.325 nan 4.420 nan 0.000 0.276 25 P C 0.853 178.173 177.300 0.033 0.000 1.261 25 P CA 0.306 63.424 63.100 0.030 0.000 0.800 25 P CB 1.846 33.551 31.700 0.009 0.000 1.066 26 G N -0.388 108.421 108.800 0.014 0.000 2.486 26 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.210 26 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.210 26 G C 0.228 175.119 174.900 -0.015 0.000 1.168 26 G CA 0.374 45.477 45.100 0.005 0.000 0.820 26 G HN 0.520 nan 8.290 nan 0.000 0.544 27 D N 0.709 121.096 120.400 -0.021 0.000 2.317 27 D HA 0.270 4.909 4.640 -0.002 0.000 0.252 27 D C -1.440 174.844 176.300 -0.027 0.000 1.174 27 D CA -2.335 51.644 54.000 -0.034 0.000 0.866 27 D CB 1.925 42.704 40.800 -0.036 0.000 1.127 27 D HN -0.038 nan 8.370 nan 0.000 0.467 28 P HA -0.068 nan 4.420 nan 0.000 0.222 28 P C 0.470 177.759 177.300 -0.017 0.000 1.147 28 P CA 0.763 63.858 63.100 -0.008 0.000 0.790 28 P CB 0.334 32.026 31.700 -0.015 0.000 0.780 29 D N -1.068 119.312 120.400 -0.034 0.000 2.277 29 D HA -0.071 4.569 4.640 -0.002 0.000 0.208 29 D C 1.847 178.099 176.300 -0.080 0.000 0.962 29 D CA 0.604 54.575 54.000 -0.048 0.000 0.865 29 D CB -0.186 40.589 40.800 -0.041 0.000 0.939 29 D HN 0.200 nan 8.370 nan 0.000 0.510 30 R N 0.758 121.214 120.500 -0.072 0.000 2.307 30 R HA -0.005 4.334 4.340 -0.002 0.000 0.199 30 R C 1.909 178.129 176.300 -0.133 0.000 1.000 30 R CA 0.067 56.114 56.100 -0.087 0.000 1.023 30 R CB 0.213 30.480 30.300 -0.054 0.000 0.908 30 R HN -0.029 nan 8.270 nan 0.000 0.473 31 V N 0.704 120.529 119.914 -0.148 0.000 2.270 31 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 31 V C 2.317 178.116 176.094 -0.493 0.000 1.043 31 V CA 2.095 64.272 62.300 -0.205 0.000 1.014 31 V CB -0.513 31.264 31.823 -0.077 0.000 0.645 31 V HN 0.434 nan 8.190 nan 0.000 0.447 32 E N 0.430 120.176 120.200 -0.757 0.000 2.051 32 E HA -0.317 4.032 4.350 -0.002 0.000 0.192 32 E C 2.252 178.484 176.600 -0.613 0.000 0.991 32 E CA 1.659 57.348 56.400 -1.185 0.000 0.799 32 E CB -0.072 29.019 29.700 -1.016 0.000 0.748 32 E HN 0.410 nan 8.360 nan 0.000 0.449 33 K N 0.496 120.679 120.400 -0.362 0.000 2.107 33 K HA -0.181 4.138 4.320 -0.002 0.000 0.211 33 K C 2.019 178.510 176.600 -0.182 0.000 1.049 33 K CA 1.804 57.961 56.287 -0.216 0.000 0.927 33 K CB -0.285 32.127 32.500 -0.146 0.000 0.714 33 K HN 0.251 nan 8.250 nan 0.000 0.452 34 I N -0.677 119.782 120.570 -0.185 0.000 2.277 34 I HA -0.185 3.985 4.170 -0.002 0.000 0.243 34 I C 2.161 178.206 176.117 -0.120 0.000 1.094 34 I CA 0.984 62.211 61.300 -0.121 0.000 1.393 34 I CB -0.286 37.663 38.000 -0.086 0.000 1.078 34 I HN 0.146 nan 8.210 nan 0.000 0.417 35 A N 0.860 123.570 122.820 -0.184 0.000 1.948 35 A HA -0.242 4.077 4.320 -0.002 0.000 0.220 35 A C 2.502 180.042 177.584 -0.074 0.000 1.177 35 A CA 1.977 53.953 52.037 -0.103 0.000 0.636 35 A CB -0.922 18.011 19.000 -0.113 0.000 0.815 35 A HN 0.444 nan 8.150 nan 0.000 0.449 36 A N -0.501 122.228 122.820 -0.151 0.000 1.978 36 A HA -0.045 4.274 4.320 -0.002 0.000 0.220 36 A C 1.921 179.480 177.584 -0.042 0.000 1.170 36 A CA 1.383 53.367 52.037 -0.087 0.000 0.636 36 A CB -0.460 18.467 19.000 -0.121 0.000 0.810 36 A HN 0.443 nan 8.150 nan 0.000 0.448 37 L N -1.202 119.994 121.223 -0.046 0.000 2.549 37 L HA 0.005 4.344 4.340 -0.002 0.000 0.229 37 L C 0.935 177.799 176.870 -0.010 0.000 1.158 37 L CA 0.820 55.644 54.840 -0.026 0.000 0.842 37 L CB -0.802 41.241 42.059 -0.028 0.000 0.952 37 L HN 0.518 nan 8.230 nan 0.000 0.452 38 M N -1.631 117.968 119.600 -0.001 0.000 2.861 38 M HA 0.326 4.805 4.480 -0.002 0.000 0.294 38 M C -0.621 175.695 176.300 0.026 0.000 1.185 38 M CA -0.907 54.401 55.300 0.013 0.000 0.809 38 M CB 1.241 33.853 32.600 0.020 0.000 1.722 38 M HN -0.199 nan 8.290 nan 0.000 0.496 39 D N 1.285 121.703 120.400 0.029 0.000 2.253 39 D HA 0.199 4.838 4.640 -0.002 0.000 0.249 39 D C -0.375 175.955 176.300 0.050 0.000 1.049 39 D CA -0.095 53.925 54.000 0.033 0.000 0.929 39 D CB 0.762 41.576 40.800 0.023 0.000 1.176 39 D HN 0.405 nan 8.370 nan 0.000 0.437 40 K N -0.659 119.772 120.400 0.052 0.000 3.451 40 K HA -0.150 4.169 4.320 -0.002 0.000 0.273 40 K C -2.445 174.213 176.600 0.096 0.000 0.944 40 K CA 0.161 56.484 56.287 0.059 0.000 0.734 40 K CB -1.750 30.772 32.500 0.037 0.000 1.437 40 K HN 0.323 nan 8.250 nan 0.000 0.454 41 P HA 0.219 nan 4.420 nan 0.000 0.276 41 P C -0.352 177.117 177.300 0.282 0.000 1.243 41 P CA -0.335 62.947 63.100 0.303 0.000 0.768 41 P CB 1.104 33.013 31.700 0.348 0.000 0.856 42 V N 4.043 124.045 119.914 0.146 0.000 2.686 42 V HA 0.281 4.400 4.120 -0.002 0.000 0.306 42 V C 0.095 175.711 176.094 -0.796 0.000 1.065 42 V CA -0.898 61.247 62.300 -0.259 0.000 0.894 42 V CB 2.260 33.998 31.823 -0.142 0.000 1.004 42 V HN 0.416 nan 8.190 nan 0.000 0.424 43 K N 3.904 123.439 120.400 -1.442 0.000 2.322 43 K HA 0.409 4.728 4.320 -0.002 0.000 0.283 43 K C 0.249 176.440 176.600 -0.681 0.000 1.042 43 K CA -0.179 55.125 56.287 -1.638 0.000 0.958 43 K CB 0.787 32.495 32.500 -1.320 0.000 0.984 43 K HN 0.650 nan 8.250 nan 0.000 0.473 44 L N 2.510 123.457 121.223 -0.461 0.000 2.347 44 L HA 0.336 4.675 4.340 -0.002 0.000 0.196 44 L C 0.462 177.252 176.870 -0.134 0.000 1.072 44 L CA 0.196 54.913 54.840 -0.206 0.000 0.817 44 L CB 0.341 42.344 42.059 -0.094 0.000 1.029 44 L HN 0.775 nan 8.230 nan 0.000 0.478 45 A N -1.141 121.621 122.820 -0.097 0.000 2.610 45 A HA 0.613 4.933 4.320 -0.002 0.000 0.291 45 A C -1.171 176.367 177.584 -0.077 0.000 1.086 45 A CA -0.268 51.727 52.037 -0.070 0.000 0.677 45 A CB 1.818 20.860 19.000 0.069 0.000 1.278 45 A HN -0.106 nan 8.150 nan 0.000 0.414 46 S N 0.741 116.285 115.700 -0.261 0.000 2.737 46 S HA 0.627 5.096 4.470 -0.002 0.000 0.269 46 S C -1.674 172.664 174.600 -0.436 0.000 1.150 46 S CA -0.490 57.598 58.200 -0.187 0.000 1.077 46 S CB 0.244 63.388 63.200 -0.093 0.000 1.075 46 S HN 0.717 nan 8.310 nan 0.000 0.476 47 H N 3.256 122.398 119.070 0.120 0.000 2.771 47 H HA 0.538 5.093 4.556 -0.002 0.000 0.361 47 H C 0.571 175.989 175.328 0.151 0.000 1.108 47 H CA -0.470 55.647 56.048 0.115 0.000 1.201 47 H CB 1.626 31.454 29.762 0.110 0.000 1.681 47 H HN 0.757 nan 8.280 nan 0.000 0.534 48 R N 0.405 121.009 120.500 0.174 0.000 3.726 48 R HA -0.240 4.099 4.340 -0.002 0.000 0.510 48 R C 1.282 177.511 176.300 -0.119 0.000 0.241 48 R CA 1.931 58.051 56.100 0.033 0.000 1.592 48 R CB -0.665 29.682 30.300 0.078 0.000 0.955 48 R HN 0.803 nan 8.270 nan 0.000 0.585 49 E N 1.565 121.518 120.200 -0.411 0.000 2.511 49 E HA -0.044 4.305 4.350 -0.002 0.000 0.196 49 E C -0.246 176.082 176.600 -0.454 0.000 1.066 49 E CA 0.787 56.907 56.400 -0.467 0.000 0.871 49 E CB 0.040 29.409 29.700 -0.552 0.000 0.863 49 E HN 0.298 nan 8.360 nan 0.000 0.520 50 F N 1.881 121.874 119.950 0.072 0.000 2.313 50 F HA 0.307 4.833 4.527 -0.002 0.000 0.369 50 F C 0.203 176.056 175.800 0.089 0.000 1.109 50 F CA -0.568 57.484 58.000 0.086 0.000 1.132 50 F CB 1.401 40.467 39.000 0.110 0.000 1.291 50 F HN -0.329 nan 8.300 nan 0.000 0.496 51 T N 2.009 116.701 114.554 0.230 0.000 2.771 51 T HA 0.526 4.875 4.350 -0.002 0.000 0.281 51 T C -0.069 174.789 174.700 0.263 0.000 0.982 51 T CA -0.569 61.658 62.100 0.211 0.000 0.978 51 T CB 1.210 70.189 68.868 0.184 0.000 0.930 51 T HN 0.406 nan 8.240 nan 0.000 0.447 52 T N 3.222 117.929 114.554 0.254 0.000 2.824 52 T HA 0.503 4.852 4.350 -0.002 0.000 0.282 52 T C -1.166 173.696 174.700 0.270 0.000 0.993 52 T CA -0.636 61.611 62.100 0.244 0.000 0.967 52 T CB 0.791 69.750 68.868 0.151 0.000 0.960 52 T HN 0.465 nan 8.240 nan 0.000 0.441 53 W N 1.705 123.022 121.300 0.028 0.000 2.781 53 W HA 0.661 5.320 4.660 -0.002 0.000 0.345 53 W C 0.198 176.724 176.519 0.012 0.000 1.085 53 W CA -1.083 56.272 57.345 0.016 0.000 1.198 53 W CB 1.347 30.814 29.460 0.011 0.000 1.423 53 W HN 0.379 nan 8.180 nan 0.000 0.532 54 R N 1.547 122.157 120.500 0.183 0.000 2.604 54 R HA 0.879 5.218 4.340 -0.002 0.000 0.287 54 R C -0.574 175.821 176.300 0.158 0.000 0.970 54 R CA -0.337 55.836 56.100 0.122 0.000 0.946 54 R CB 1.485 31.810 30.300 0.041 0.000 1.127 54 R HN 0.651 nan 8.270 nan 0.000 0.473 55 A N 2.338 125.227 122.820 0.114 0.000 2.535 55 A HA 0.501 4.820 4.320 -0.002 0.000 0.296 55 A C -1.542 176.075 177.584 0.054 0.000 1.248 55 A CA -0.667 51.429 52.037 0.099 0.000 0.686 55 A CB 1.722 20.786 19.000 0.106 0.000 1.315 55 A HN 0.686 nan 8.150 nan 0.000 0.460 56 E N -0.489 119.736 120.200 0.043 0.000 2.234 56 E HA 0.559 4.908 4.350 -0.002 0.000 0.266 56 E C -2.160 174.451 176.600 0.018 0.000 0.877 56 E CA -0.600 55.815 56.400 0.025 0.000 0.758 56 E CB 2.090 31.803 29.700 0.022 0.000 1.170 56 E HN 0.386 nan 8.360 nan 0.000 0.415 57 L N 4.046 125.275 121.223 0.010 0.000 2.372 57 L HA 0.279 4.618 4.340 -0.002 0.000 0.274 57 L C -1.010 175.861 176.870 0.001 0.000 0.988 57 L CA -0.094 54.749 54.840 0.004 0.000 0.833 57 L CB 1.337 43.396 42.059 0.000 0.000 1.236 57 L HN 0.545 nan 8.230 nan 0.000 0.410 58 D N 4.360 124.761 120.400 0.002 0.000 2.701 58 D HA -0.210 4.430 4.640 -0.002 0.000 0.235 58 D C 1.148 177.448 176.300 0.001 0.000 1.155 58 D CA 1.496 55.496 54.000 0.000 0.000 0.649 58 D CB -0.909 39.889 40.800 -0.002 0.000 1.050 58 D HN 1.137 nan 8.370 nan 0.000 0.425 59 G N -0.763 108.039 108.800 0.003 0.000 2.155 59 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.257 59 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.257 59 G C 0.189 175.090 174.900 0.001 0.000 0.983 59 G CA 0.719 45.821 45.100 0.003 0.000 0.676 59 G HN 0.450 nan 8.290 nan 0.000 0.528 60 K N 0.303 120.704 120.400 0.001 0.000 2.316 60 K HA 0.477 4.796 4.320 -0.002 0.000 0.251 60 K C -2.919 173.680 176.600 -0.001 0.000 0.934 60 K CA -2.047 54.239 56.287 -0.002 0.000 0.802 60 K CB 2.711 35.207 32.500 -0.007 0.000 1.171 60 K HN -0.058 nan 8.250 nan 0.000 0.426 61 P HA 0.159 nan 4.420 nan 0.000 0.271 61 P C -0.818 176.479 177.300 -0.005 0.000 1.216 61 P CA -0.353 62.747 63.100 0.001 0.000 0.771 61 P CB 0.707 32.406 31.700 -0.003 0.000 0.864 62 V N 4.842 124.759 119.914 0.006 0.000 2.760 62 V HA 0.371 4.490 4.120 -0.002 0.000 0.309 62 V C -0.217 175.890 176.094 0.022 0.000 1.077 62 V CA -0.685 61.615 62.300 0.001 0.000 0.910 62 V CB 2.320 34.146 31.823 0.004 0.000 1.008 62 V HN 0.386 nan 8.190 nan 0.000 0.424 63 I N 4.348 124.924 120.570 0.010 0.000 2.392 63 I HA 0.484 4.653 4.170 -0.002 0.000 0.295 63 I C -0.275 175.879 176.117 0.061 0.000 0.985 63 I CA -0.494 60.833 61.300 0.044 0.000 1.221 63 I CB 1.893 39.908 38.000 0.025 0.000 1.366 63 I HN 0.248 nan 8.210 nan 0.000 0.467 64 V N 5.529 125.510 119.914 0.112 0.000 2.417 64 V HA 0.432 4.551 4.120 -0.002 0.000 0.291 64 V C -0.305 175.878 176.094 0.148 0.000 1.024 64 V CA -0.468 61.895 62.300 0.105 0.000 0.861 64 V CB 2.000 33.868 31.823 0.075 0.000 0.985 64 V HN 0.898 nan 8.190 nan 0.000 0.436 65 C N 4.875 124.257 119.300 0.137 0.000 2.642 65 C HA 0.664 5.123 4.460 -0.002 0.000 0.344 65 C C 0.432 175.525 174.990 0.172 0.000 1.110 65 C CA -0.435 58.687 59.018 0.173 0.000 1.298 65 C CB 1.090 28.937 27.740 0.178 0.000 1.827 65 C HN 1.057 nan 8.230 nan 0.000 0.467 66 S N 3.289 119.096 115.700 0.180 0.000 2.580 66 S HA 0.409 4.878 4.470 -0.002 0.000 0.274 66 S C 0.910 175.640 174.600 0.217 0.000 1.329 66 S CA 0.396 58.681 58.200 0.141 0.000 1.036 66 S CB 1.363 64.609 63.200 0.076 0.000 0.919 66 S HN 1.019 nan 8.310 nan 0.000 0.515 67 T N -1.238 113.399 114.554 0.138 0.000 3.015 67 T HA 0.529 4.878 4.350 -0.002 0.000 0.250 67 T C 1.213 175.924 174.700 0.018 0.000 1.057 67 T CA 0.283 62.485 62.100 0.171 0.000 1.066 67 T CB -0.894 68.040 68.868 0.111 0.000 0.959 67 T HN 1.906 nan 8.240 nan 0.000 0.488 68 G N 1.518 110.277 108.800 -0.070 0.000 2.782 68 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.228 68 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.228 68 G C -0.616 174.248 174.900 -0.060 0.000 1.372 68 G CA -0.510 44.515 45.100 -0.125 0.000 0.862 68 G HN 0.633 nan 8.290 nan 0.000 0.547 69 I N 2.245 122.777 120.570 -0.063 0.000 2.371 69 I HA 0.528 4.697 4.170 -0.002 0.000 0.290 69 I C 1.105 177.210 176.117 -0.019 0.000 1.028 69 I CA 1.227 62.506 61.300 -0.035 0.000 1.345 69 I CB 0.655 38.629 38.000 -0.043 0.000 1.407 69 I HN 1.997 nan 8.210 nan 0.000 0.501 70 G N 3.929 112.728 108.800 -0.003 0.000 2.619 70 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.686 70 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.686 70 G C 0.506 175.409 174.900 0.005 0.000 1.256 70 G CA -0.487 44.615 45.100 0.002 0.000 0.826 70 G HN 0.908 nan 8.290 nan 0.000 0.619 71 G N 0.554 109.356 108.800 0.003 0.000 2.514 71 G HA2 0.019 3.978 3.960 -0.002 0.000 0.217 71 G HA3 0.019 3.978 3.960 -0.002 0.000 0.217 71 G C 0.192 175.097 174.900 0.009 0.000 1.198 71 G CA 2.285 47.385 45.100 0.001 0.000 0.780 71 G HN 0.725 nan 8.290 nan 0.000 0.565 72 P HA -0.193 nan 4.420 nan 0.000 0.214 72 P C 2.529 179.857 177.300 0.047 0.000 1.172 72 P CA 2.819 65.923 63.100 0.007 0.000 0.925 72 P CB -0.365 31.334 31.700 -0.002 0.000 0.793 73 S N -2.166 113.577 115.700 0.072 0.000 2.402 73 S HA -0.136 4.333 4.470 -0.002 0.000 0.229 73 S C 1.943 176.681 174.600 0.231 0.000 1.021 73 S CA 1.890 60.202 58.200 0.186 0.000 0.974 73 S CB -1.979 61.280 63.200 0.098 0.000 0.800 73 S HN 0.119 nan 8.310 nan 0.000 0.484 74 T N 3.137 117.759 114.554 0.113 0.000 2.684 74 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 74 T C 2.326 177.026 174.700 -0.001 0.000 1.036 74 T CA 2.021 64.158 62.100 0.062 0.000 1.148 74 T CB -0.851 68.019 68.868 0.003 0.000 0.863 74 T HN 0.799 nan 8.240 nan 0.000 0.436 75 S N 1.204 116.906 115.700 0.004 0.000 2.419 75 S HA -0.056 4.413 4.470 -0.002 0.000 0.235 75 S C 2.048 176.654 174.600 0.011 0.000 1.019 75 S CA 0.797 59.006 58.200 0.015 0.000 0.982 75 S CB -0.764 62.537 63.200 0.169 0.000 0.789 75 S HN 0.523 nan 8.310 nan 0.000 0.490 76 I N 2.049 122.607 120.570 -0.020 0.000 2.162 76 I HA -0.062 4.107 4.170 -0.002 0.000 0.238 76 I C 3.192 179.187 176.117 -0.203 0.000 1.076 76 I CA 1.022 62.236 61.300 -0.143 0.000 1.353 76 I CB -1.083 36.738 38.000 -0.298 0.000 1.063 76 I HN 0.429 nan 8.210 nan 0.000 0.408 77 A N 0.929 123.623 122.820 -0.210 0.000 1.903 77 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 77 A C 2.433 179.987 177.584 -0.051 0.000 1.191 77 A CA 2.327 54.263 52.037 -0.169 0.000 0.638 77 A CB -1.167 17.876 19.000 0.072 0.000 0.823 77 A HN 0.273 nan 8.150 nan 0.000 0.451 78 V N 0.073 119.923 119.914 -0.108 0.000 2.295 78 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 78 V C 2.626 178.642 176.094 -0.130 0.000 1.049 78 V CA 2.494 64.626 62.300 -0.280 0.000 1.024 78 V CB -0.853 30.609 31.823 -0.600 0.000 0.648 78 V HN 0.772 nan 8.190 nan 0.000 0.447 79 E N 1.058 121.208 120.200 -0.083 0.000 2.038 79 E HA -0.263 4.086 4.350 -0.002 0.000 0.195 79 E C 2.076 178.704 176.600 0.046 0.000 1.000 79 E CA 2.172 58.576 56.400 0.007 0.000 0.803 79 E CB -0.362 29.370 29.700 0.053 0.000 0.750 79 E HN 0.693 nan 8.360 nan 0.000 0.448 80 E N -0.177 120.037 120.200 0.024 0.000 2.152 80 E HA -0.096 4.253 4.350 -0.002 0.000 0.192 80 E C 2.316 178.957 176.600 0.069 0.000 0.983 80 E CA 0.870 57.293 56.400 0.038 0.000 0.818 80 E CB -0.125 29.573 29.700 -0.002 0.000 0.758 80 E HN 0.311 nan 8.360 nan 0.000 0.467 81 L N 0.673 121.966 121.223 0.116 0.000 2.093 81 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 81 L C 2.580 179.565 176.870 0.192 0.000 1.085 81 L CA 0.900 55.844 54.840 0.173 0.000 0.755 81 L CB -0.400 41.842 42.059 0.306 0.000 0.904 81 L HN 0.135 nan 8.230 nan 0.000 0.435 82 A N -0.498 122.486 122.820 0.273 0.000 1.902 82 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 82 A C 2.209 179.863 177.584 0.116 0.000 1.181 82 A CA 1.439 53.614 52.037 0.230 0.000 0.623 82 A CB -0.455 18.676 19.000 0.217 0.000 0.818 82 A HN 0.465 nan 8.150 nan 0.000 0.443 83 Q N -1.130 118.725 119.800 0.092 0.000 2.181 83 Q HA -0.126 4.213 4.340 -0.002 0.000 0.205 83 Q C 1.323 177.353 176.000 0.050 0.000 0.980 83 Q CA 0.992 56.832 55.803 0.063 0.000 0.862 83 Q CB -0.218 28.554 28.738 0.057 0.000 0.905 83 Q HN 0.464 nan 8.270 nan 0.000 0.429 84 L N -1.168 120.086 121.223 0.051 0.000 2.599 84 L HA 0.105 4.444 4.340 -0.002 0.000 0.230 84 L C 1.309 178.192 176.870 0.021 0.000 1.141 84 L CA 1.489 56.349 54.840 0.033 0.000 0.877 84 L CB -0.080 41.998 42.059 0.032 0.000 1.009 84 L HN 0.390 nan 8.230 nan 0.000 0.447 85 G N -1.381 107.435 108.800 0.027 0.000 2.184 85 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.206 85 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.206 85 G C 0.396 175.281 174.900 -0.026 0.000 0.995 85 G CA -0.401 44.704 45.100 0.008 0.000 0.651 85 G HN 0.086 nan 8.290 nan 0.000 0.511 86 I N 0.831 121.370 120.570 -0.051 0.000 2.648 86 I HA 0.302 4.471 4.170 -0.002 0.000 0.284 86 I C 1.335 177.335 176.117 -0.194 0.000 1.153 86 I CA 0.290 61.462 61.300 -0.214 0.000 1.426 86 I CB 1.036 38.796 38.000 -0.401 0.000 1.381 86 I HN 0.071 nan 8.210 nan 0.000 0.571 87 R N 2.769 123.122 120.500 -0.244 0.000 2.435 87 R HA 0.184 4.523 4.340 -0.002 0.000 0.221 87 R C -0.134 176.109 176.300 -0.095 0.000 0.885 87 R CA 0.302 56.353 56.100 -0.081 0.000 1.018 87 R CB 0.433 30.716 30.300 -0.029 0.000 1.259 87 R HN 0.536 nan 8.270 nan 0.000 0.597 88 T N 1.313 115.692 114.554 -0.291 0.000 2.812 88 T HA 0.589 4.938 4.350 -0.002 0.000 0.282 88 T C -0.861 173.609 174.700 -0.384 0.000 0.990 88 T CA -0.277 61.720 62.100 -0.172 0.000 0.960 88 T CB 1.248 70.058 68.868 -0.098 0.000 0.948 88 T HN -0.162 nan 8.240 nan 0.000 0.438 89 F N 2.625 122.572 119.950 -0.005 0.000 2.477 89 F HA 0.542 5.068 4.527 -0.002 0.000 0.335 89 F C -0.159 175.637 175.800 -0.007 0.000 1.130 89 F CA -1.066 56.930 58.000 -0.006 0.000 0.948 89 F CB 1.291 40.283 39.000 -0.014 0.000 1.154 89 F HN 0.189 nan 8.300 nan 0.000 0.439 90 L N 4.371 125.673 121.223 0.132 0.000 2.298 90 L HA 0.531 4.870 4.340 -0.002 0.000 0.284 90 L C -0.042 176.877 176.870 0.082 0.000 1.013 90 L CA -0.685 54.202 54.840 0.079 0.000 0.824 90 L CB 1.778 43.855 42.059 0.031 0.000 1.221 90 L HN 0.607 nan 8.230 nan 0.000 0.418 91 R N 3.922 124.462 120.500 0.065 0.000 2.349 91 R HA 0.495 4.834 4.340 -0.002 0.000 0.299 91 R C -0.995 175.322 176.300 0.027 0.000 1.027 91 R CA -0.517 55.612 56.100 0.049 0.000 0.958 91 R CB 1.390 31.711 30.300 0.035 0.000 1.047 91 R HN 0.469 nan 8.270 nan 0.000 0.468 92 I N 4.012 124.597 120.570 0.024 0.000 2.418 92 I HA 0.520 4.689 4.170 -0.002 0.000 0.287 92 I C -0.643 175.481 176.117 0.011 0.000 1.008 92 I CA -0.026 61.281 61.300 0.012 0.000 1.104 92 I CB 1.319 39.323 38.000 0.008 0.000 1.264 92 I HN 0.851 nan 8.210 nan 0.000 0.438 93 G N 4.700 113.505 108.800 0.009 0.000 2.949 93 G HA2 0.707 4.666 3.960 -0.002 0.000 0.285 93 G HA3 0.707 4.666 3.960 -0.002 0.000 0.285 93 G C -1.013 173.895 174.900 0.013 0.000 1.395 93 G CA -0.391 44.715 45.100 0.011 0.000 0.901 93 G HN 0.583 nan 8.290 nan 0.000 0.519 94 T N -2.845 111.720 114.554 0.019 0.000 2.885 94 T HA 0.739 5.088 4.350 -0.002 0.000 0.285 94 T C -0.454 174.267 174.700 0.034 0.000 1.019 94 T CA -0.631 61.485 62.100 0.026 0.000 1.010 94 T CB 2.063 70.948 68.868 0.029 0.000 1.022 94 T HN 0.850 nan 8.240 nan 0.000 0.466 95 T N 0.019 114.592 114.554 0.032 0.000 2.843 95 T HA 0.694 5.043 4.350 -0.002 0.000 0.302 95 T C -0.509 174.206 174.700 0.026 0.000 1.232 95 T CA -0.422 61.696 62.100 0.029 0.000 1.009 95 T CB 1.422 70.296 68.868 0.010 0.000 1.254 95 T HN 1.162 nan 8.240 nan 0.000 0.504 96 G N 1.424 110.238 108.800 0.024 0.000 2.370 96 G HA2 0.645 4.604 3.960 -0.002 0.000 0.317 96 G HA3 0.645 4.604 3.960 -0.002 0.000 0.317 96 G C -0.020 174.879 174.900 -0.002 0.000 1.162 96 G CA -0.230 44.879 45.100 0.015 0.000 0.922 96 G HN 0.979 nan 8.290 nan 0.000 0.454 97 A N 2.047 124.846 122.820 -0.034 0.000 2.407 97 A HA 0.527 4.846 4.320 -0.002 0.000 0.248 97 A C 1.098 178.637 177.584 -0.076 0.000 1.082 97 A CA -0.297 51.688 52.037 -0.087 0.000 0.785 97 A CB 0.238 19.163 19.000 -0.126 0.000 1.020 97 A HN 1.298 nan 8.150 nan 0.000 0.489 98 I N -2.187 118.313 120.570 -0.117 0.000 4.154 98 I HA 0.240 4.409 4.170 -0.002 0.000 0.334 98 I C -0.069 175.996 176.117 -0.087 0.000 1.371 98 I CA -0.307 60.947 61.300 -0.076 0.000 1.110 98 I CB 0.214 38.158 38.000 -0.094 0.000 1.085 98 I HN 0.329 nan 8.210 nan 0.000 0.398 99 Q N 2.883 122.581 119.800 -0.169 0.000 2.241 99 Q HA 0.373 4.712 4.340 -0.002 0.000 0.254 99 Q C -1.809 174.051 176.000 -0.233 0.000 0.917 99 Q CA -2.121 53.559 55.803 -0.205 0.000 0.919 99 Q CB 1.760 30.262 28.738 -0.394 0.000 1.237 99 Q HN 0.049 nan 8.270 nan 0.000 0.434 100 P HA -0.144 nan 4.420 nan 0.000 0.223 100 P C 0.769 178.043 177.300 -0.043 0.000 1.151 100 P CA 1.379 64.453 63.100 -0.043 0.000 0.787 100 P CB 0.135 31.851 31.700 0.026 0.000 0.788 101 H N -1.247 117.792 119.070 -0.052 0.000 2.551 101 H HA 0.212 4.768 4.556 -0.002 0.000 0.266 101 H C 0.690 175.972 175.328 -0.077 0.000 0.964 101 H CA -0.247 55.777 56.048 -0.041 0.000 1.180 101 H CB -0.526 29.221 29.762 -0.026 0.000 1.408 101 H HN 0.120 nan 8.280 nan 0.000 0.563 102 I N 3.201 123.443 120.570 -0.547 0.000 2.371 102 I HA 0.050 4.220 4.170 -0.002 0.000 0.290 102 I C -0.179 175.856 176.117 -0.137 0.000 1.028 102 I CA -0.328 60.716 61.300 -0.426 0.000 1.345 102 I CB 0.771 38.411 38.000 -0.600 0.000 1.407 102 I HN 0.110 nan 8.210 nan 0.000 0.501 103 N N 4.995 123.695 118.700 0.000 0.000 2.430 103 N HA 0.325 5.064 4.740 -0.002 0.000 0.298 103 N C -0.599 174.930 175.510 0.031 0.000 1.130 103 N CA -0.591 52.473 53.050 0.024 0.000 0.894 103 N CB 2.144 40.666 38.487 0.058 0.000 1.209 103 N HN 0.159 nan 8.380 nan 0.000 0.503 104 V N 0.899 120.828 119.914 0.025 0.000 2.617 104 V HA 0.242 4.361 4.120 -0.002 0.000 0.304 104 V C 1.570 177.693 176.094 0.050 0.000 1.040 104 V CA 1.229 63.548 62.300 0.032 0.000 1.149 104 V CB 0.001 31.840 31.823 0.028 0.000 0.914 104 V HN 1.066 nan 8.190 nan 0.000 0.487 105 G N 3.600 112.436 108.800 0.060 0.000 2.284 105 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.216 105 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.216 105 G C -0.044 174.912 174.900 0.094 0.000 1.009 105 G CA -0.027 45.129 45.100 0.093 0.000 0.625 105 G HN 0.672 nan 8.290 nan 0.000 0.501 106 D N 0.534 120.979 120.400 0.074 0.000 2.400 106 D HA 0.460 5.099 4.640 -0.002 0.000 0.238 106 D C 0.498 176.814 176.300 0.026 0.000 1.157 106 D CA 0.189 54.230 54.000 0.068 0.000 0.889 106 D CB 1.653 42.563 40.800 0.185 0.000 1.199 106 D HN 0.256 nan 8.370 nan 0.000 0.436 107 V N 2.345 122.241 119.914 -0.031 0.000 2.435 107 V HA 0.336 4.455 4.120 -0.002 0.000 0.290 107 V C 0.043 176.137 176.094 -0.001 0.000 1.030 107 V CA -0.739 61.526 62.300 -0.060 0.000 0.881 107 V CB 1.294 33.017 31.823 -0.167 0.000 0.983 107 V HN 0.274 nan 8.190 nan 0.000 0.445 108 L N 5.380 126.608 121.223 0.009 0.000 2.313 108 L HA 0.617 4.956 4.340 -0.002 0.000 0.283 108 L C -0.651 176.218 176.870 -0.001 0.000 1.013 108 L CA -0.776 54.081 54.840 0.028 0.000 0.816 108 L CB 1.878 43.950 42.059 0.021 0.000 1.236 108 L HN 0.321 nan 8.230 nan 0.000 0.419 109 V N 1.962 121.876 119.914 -0.000 0.000 2.394 109 V HA 0.320 4.439 4.120 -0.002 0.000 0.282 109 V C 0.315 176.405 176.094 -0.006 0.000 1.031 109 V CA -0.344 61.948 62.300 -0.013 0.000 0.881 109 V CB 1.747 33.554 31.823 -0.027 0.000 0.982 109 V HN 0.737 nan 8.190 nan 0.000 0.451 110 T N 3.413 117.961 114.554 -0.011 0.000 2.767 110 T HA 0.248 4.597 4.350 -0.002 0.000 0.288 110 T C 1.248 175.945 174.700 -0.006 0.000 0.963 110 T CA 0.033 62.125 62.100 -0.013 0.000 1.019 110 T CB 1.334 70.190 68.868 -0.019 0.000 0.923 110 T HN 0.941 nan 8.240 nan 0.000 0.468 111 T N 0.614 115.168 114.554 -0.001 0.000 2.976 111 T HA 0.507 4.856 4.350 -0.002 0.000 0.257 111 T C 0.747 175.453 174.700 0.010 0.000 1.051 111 T CA 0.228 62.335 62.100 0.012 0.000 1.141 111 T CB 0.182 69.064 68.868 0.023 0.000 0.881 111 T HN 0.768 nan 8.240 nan 0.000 0.461 112 A N 0.024 122.840 122.820 -0.006 0.000 2.601 112 A HA 0.687 5.006 4.320 -0.002 0.000 0.291 112 A C -1.136 176.427 177.584 -0.035 0.000 1.075 112 A CA -0.840 51.190 52.037 -0.012 0.000 0.671 112 A CB 1.220 20.213 19.000 -0.012 0.000 1.277 112 A HN 0.180 nan 8.150 nan 0.000 0.417 113 S N -0.351 115.326 115.700 -0.038 0.000 2.513 113 S HA 0.587 5.056 4.470 -0.002 0.000 0.299 113 S C -0.436 174.109 174.600 -0.092 0.000 1.087 113 S CA -0.537 57.620 58.200 -0.071 0.000 1.012 113 S CB 1.702 64.870 63.200 -0.054 0.000 1.044 113 S HN 0.899 nan 8.310 nan 0.000 0.485 114 V N 3.361 123.167 119.914 -0.181 0.000 2.479 114 V HA 0.160 4.279 4.120 -0.002 0.000 0.281 114 V C 0.645 176.655 176.094 -0.140 0.000 1.031 114 V CA 0.044 62.200 62.300 -0.240 0.000 1.038 114 V CB -0.128 31.340 31.823 -0.592 0.000 0.981 114 V HN 0.691 nan 8.190 nan 0.000 0.478 115 R N 5.490 125.964 120.500 -0.042 0.000 2.612 115 R HA 0.290 4.629 4.340 -0.002 0.000 0.273 115 R C -0.031 176.315 176.300 0.077 0.000 1.376 115 R CA -0.066 56.051 56.100 0.028 0.000 1.171 115 R CB -0.006 30.334 30.300 0.068 0.000 1.151 115 R HN 0.664 nan 8.270 nan 0.000 0.560 116 L N 2.634 123.906 121.223 0.081 0.000 3.034 116 L HA 0.177 4.516 4.340 -0.002 0.000 0.245 116 L C 0.121 177.081 176.870 0.150 0.000 1.295 116 L CA -0.322 54.633 54.840 0.191 0.000 1.068 116 L CB -0.584 41.634 42.059 0.265 0.000 1.426 116 L HN 0.524 nan 8.230 nan 0.000 0.531 117 D N -1.421 119.043 120.400 0.107 0.000 2.553 117 D HA 0.316 4.955 4.640 -0.002 0.000 0.249 117 D C 0.674 177.024 176.300 0.083 0.000 1.062 117 D CA -0.368 53.679 54.000 0.077 0.000 1.085 117 D CB 2.033 42.862 40.800 0.049 0.000 1.350 117 D HN -0.055 nan 8.370 nan 0.000 0.575 118 G N -0.819 108.012 108.800 0.051 0.000 2.651 118 G HA2 0.191 4.150 3.960 -0.002 0.000 0.207 118 G HA3 0.191 4.150 3.960 -0.002 0.000 0.207 118 G C 1.340 176.240 174.900 -0.000 0.000 1.131 118 G CA 0.676 45.805 45.100 0.048 0.000 0.816 118 G HN 0.611 nan 8.290 nan 0.000 0.534 119 A N 1.772 124.549 122.820 -0.073 0.000 1.933 119 A HA -0.035 4.284 4.320 -0.002 0.000 0.218 119 A C 2.709 180.399 177.584 0.178 0.000 1.175 119 A CA 2.517 54.483 52.037 -0.119 0.000 0.628 119 A CB -0.831 18.158 19.000 -0.019 0.000 0.814 119 A HN 0.786 nan 8.150 nan 0.000 0.444 120 S N 0.442 116.251 115.700 0.181 0.000 2.387 120 S HA -0.204 4.265 4.470 -0.002 0.000 0.230 120 S C 1.830 176.588 174.600 0.264 0.000 1.035 120 S CA 1.701 60.042 58.200 0.235 0.000 1.014 120 S CB -0.909 62.369 63.200 0.131 0.000 0.836 120 S HN 0.482 nan 8.310 nan 0.000 0.466 121 L N 0.776 122.131 121.223 0.221 0.000 2.191 121 L HA -0.089 4.250 4.340 -0.002 0.000 0.212 121 L C 2.607 179.578 176.870 0.168 0.000 1.103 121 L CA 1.532 56.487 54.840 0.192 0.000 0.769 121 L CB -0.862 41.308 42.059 0.186 0.000 0.908 121 L HN 0.525 nan 8.230 nan 0.000 0.438 122 H N -1.630 117.404 119.070 -0.060 0.000 2.559 122 H HA -0.042 4.513 4.556 -0.002 0.000 0.273 122 H C 1.526 176.555 175.328 -0.499 0.000 1.000 122 H CA 0.737 56.611 56.048 -0.290 0.000 1.195 122 H CB 0.301 29.819 29.762 -0.407 0.000 1.368 122 H HN 0.349 nan 8.280 nan 0.000 0.592 123 F N -0.202 119.774 119.950 0.044 0.000 2.592 123 F HA 0.411 4.936 4.527 -0.002 0.000 0.280 123 F C 0.965 176.681 175.800 -0.139 0.000 1.083 123 F CA 0.092 58.058 58.000 -0.057 0.000 1.365 123 F CB 0.908 39.857 39.000 -0.084 0.000 1.100 123 F HN -0.037 nan 8.300 nan 0.000 0.633 124 A N 0.187 123.040 122.820 0.053 0.000 2.574 124 A HA 0.608 4.927 4.320 -0.002 0.000 0.297 124 A C -2.765 174.848 177.584 0.048 0.000 1.062 124 A CA -1.465 50.533 52.037 -0.065 0.000 0.686 124 A CB 0.612 19.392 19.000 -0.366 0.000 1.285 124 A HN -0.185 nan 8.150 nan 0.000 0.403 125 P HA 0.083 nan 4.420 nan 0.000 0.270 125 P C 0.877 178.261 177.300 0.141 0.000 1.223 125 P CA -0.255 62.901 63.100 0.092 0.000 0.785 125 P CB 0.659 32.409 31.700 0.085 0.000 0.923 126 L N 1.739 123.032 121.223 0.118 0.000 2.129 126 L HA -0.205 4.134 4.340 -0.002 0.000 0.212 126 L C 2.265 179.216 176.870 0.134 0.000 1.087 126 L CA 1.874 56.788 54.840 0.124 0.000 0.757 126 L CB -1.229 40.890 42.059 0.100 0.000 0.896 126 L HN 0.452 nan 8.230 nan 0.000 0.434 127 E N -1.058 119.218 120.200 0.127 0.000 2.338 127 E HA -0.246 4.103 4.350 -0.002 0.000 0.197 127 E C 0.755 177.428 176.600 0.123 0.000 1.007 127 E CA 0.133 56.596 56.400 0.105 0.000 0.849 127 E CB -0.746 29.004 29.700 0.084 0.000 0.774 127 E HN 0.439 nan 8.360 nan 0.000 0.506 128 F N 4.137 124.110 119.950 0.038 0.000 2.456 128 F HA 0.212 4.740 4.527 0.001 0.000 0.358 128 F C -2.014 173.805 175.800 0.031 0.000 1.095 128 F CA -2.650 55.371 58.000 0.036 0.000 1.216 128 F CB 0.778 39.804 39.000 0.044 0.000 1.125 128 F HN -0.177 nan 8.300 nan 0.000 0.549 129 P HA 0.117 nan 4.420 nan 0.000 0.282 129 P C -1.006 176.320 177.300 0.044 0.000 1.274 129 P CA -0.293 62.724 63.100 -0.139 0.000 0.770 129 P CB 1.161 32.707 31.700 -0.257 0.000 0.867 130 A N 4.231 127.111 122.820 0.100 0.000 3.046 130 A HA 0.189 4.508 4.320 -0.002 0.000 0.259 130 A C 0.445 178.061 177.584 0.054 0.000 1.843 130 A CA -0.211 51.890 52.037 0.107 0.000 1.451 130 A CB -1.125 17.913 19.000 0.063 0.000 1.025 130 A HN 0.488 nan 8.150 nan 0.000 0.625 131 V N 1.568 121.517 119.914 0.058 0.000 2.481 131 V HA 0.686 4.805 4.120 -0.002 0.000 0.286 131 V C 0.628 176.752 176.094 0.051 0.000 1.042 131 V CA -0.272 62.046 62.300 0.030 0.000 0.928 131 V CB 1.170 32.989 31.823 -0.006 0.000 0.986 131 V HN 0.883 nan 8.190 nan 0.000 0.462 132 A N 4.436 127.281 122.820 0.042 0.000 2.366 132 A HA 0.351 4.670 4.320 -0.002 0.000 0.249 132 A C 0.156 177.784 177.584 0.073 0.000 1.084 132 A CA 0.054 52.119 52.037 0.047 0.000 0.794 132 A CB 0.067 19.084 19.000 0.028 0.000 1.034 132 A HN 1.094 nan 8.150 nan 0.000 0.491 133 D N 0.159 120.604 120.400 0.075 0.000 2.389 133 D HA 0.134 4.773 4.640 -0.002 0.000 0.247 133 D C 0.656 177.024 176.300 0.113 0.000 1.128 133 D CA -0.137 53.924 54.000 0.102 0.000 0.884 133 D CB 0.194 41.046 40.800 0.088 0.000 1.194 133 D HN 0.408 nan 8.370 nan 0.000 0.441 134 F N 2.690 122.649 119.950 0.014 0.000 2.134 134 F HA -0.088 4.439 4.527 0.000 0.000 0.299 134 F C 1.904 177.709 175.800 0.008 0.000 1.097 134 F CA 1.356 59.361 58.000 0.008 0.000 1.264 134 F CB 0.084 39.087 39.000 0.005 0.000 1.001 134 F HN 0.541 nan 8.300 nan 0.000 0.479 135 E N -0.441 119.760 120.200 0.001 0.000 2.085 135 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 135 E C 2.320 178.841 176.600 -0.131 0.000 0.994 135 E CA 1.677 58.021 56.400 -0.093 0.000 0.801 135 E CB -0.432 29.283 29.700 0.025 0.000 0.743 135 E HN 0.466 nan 8.360 nan 0.000 0.453 136 C N 0.141 119.401 119.300 -0.067 0.000 2.432 136 C HA -0.106 4.353 4.460 -0.002 0.000 0.277 136 C C 2.848 177.782 174.990 -0.093 0.000 1.249 136 C CA 1.116 60.102 59.018 -0.054 0.000 1.725 136 C CB -0.975 26.762 27.740 -0.005 0.000 2.028 136 C HN 0.509 nan 8.230 nan 0.000 0.477 137 T N 0.546 115.029 114.554 -0.118 0.000 2.746 137 T HA -0.167 4.182 4.350 -0.002 0.000 0.267 137 T C 1.815 176.397 174.700 -0.196 0.000 1.039 137 T CA 2.155 64.177 62.100 -0.130 0.000 1.142 137 T CB -0.537 68.267 68.868 -0.107 0.000 0.866 137 T HN 0.584 nan 8.240 nan 0.000 0.444 138 T N 1.954 116.304 114.554 -0.341 0.000 2.684 138 T HA -0.074 4.275 4.350 -0.002 0.000 0.267 138 T C 2.383 176.972 174.700 -0.186 0.000 1.036 138 T CA 1.264 63.161 62.100 -0.338 0.000 1.148 138 T CB -0.587 67.963 68.868 -0.530 0.000 0.863 138 T HN 0.444 nan 8.240 nan 0.000 0.436 139 A N 1.017 123.746 122.820 -0.151 0.000 1.883 139 A HA -0.031 4.288 4.320 -0.002 0.000 0.217 139 A C 2.310 179.847 177.584 -0.077 0.000 1.186 139 A CA 1.353 53.334 52.037 -0.093 0.000 0.624 139 A CB -0.867 18.091 19.000 -0.071 0.000 0.822 139 A HN 0.475 nan 8.150 nan 0.000 0.444 140 L N -0.806 120.370 121.223 -0.078 0.000 2.027 140 L HA -0.152 4.187 4.340 -0.002 0.000 0.206 140 L C 2.563 179.392 176.870 -0.068 0.000 1.074 140 L CA 1.122 55.925 54.840 -0.063 0.000 0.745 140 L CB -0.576 41.450 42.059 -0.054 0.000 0.898 140 L HN 0.239 nan 8.230 nan 0.000 0.433 141 V N -0.188 119.677 119.914 -0.081 0.000 2.332 141 V HA -0.316 3.804 4.120 -0.002 0.000 0.248 141 V C 2.407 178.459 176.094 -0.069 0.000 1.055 141 V CA 1.959 64.214 62.300 -0.075 0.000 1.038 141 V CB -0.411 31.364 31.823 -0.081 0.000 0.651 141 V HN 0.445 nan 8.190 nan 0.000 0.450 142 E N -0.299 119.859 120.200 -0.071 0.000 2.072 142 E HA -0.133 4.216 4.350 -0.002 0.000 0.190 142 E C 2.341 178.913 176.600 -0.047 0.000 0.982 142 E CA 1.130 57.496 56.400 -0.057 0.000 0.803 142 E CB -0.345 29.320 29.700 -0.058 0.000 0.755 142 E HN 0.584 nan 8.360 nan 0.000 0.453 143 A N 1.393 124.184 122.820 -0.048 0.000 1.892 143 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 143 A C 2.373 179.932 177.584 -0.041 0.000 1.188 143 A CA 1.980 53.994 52.037 -0.039 0.000 0.631 143 A CB -0.785 18.193 19.000 -0.037 0.000 0.822 143 A HN 0.326 nan 8.150 nan 0.000 0.447 144 A N -0.785 122.001 122.820 -0.058 0.000 1.930 144 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 144 A C 2.112 179.657 177.584 -0.066 0.000 1.175 144 A CA 1.968 53.959 52.037 -0.077 0.000 0.627 144 A CB -0.394 18.548 19.000 -0.097 0.000 0.815 144 A HN 0.548 nan 8.150 nan 0.000 0.443 145 K N 0.206 120.573 120.400 -0.054 0.000 2.057 145 K HA -0.130 4.189 4.320 -0.002 0.000 0.206 145 K C 2.314 178.898 176.600 -0.027 0.000 1.050 145 K CA 1.604 57.866 56.287 -0.043 0.000 0.935 145 K CB -0.152 32.324 32.500 -0.040 0.000 0.715 145 K HN 0.615 nan 8.250 nan 0.000 0.439 146 S N 0.561 116.247 115.700 -0.023 0.000 2.453 146 S HA -0.104 4.365 4.470 -0.002 0.000 0.231 146 S C 1.740 176.339 174.600 -0.001 0.000 1.005 146 S CA 0.865 59.058 58.200 -0.012 0.000 0.949 146 S CB -0.426 62.767 63.200 -0.013 0.000 0.774 146 S HN 0.475 nan 8.310 nan 0.000 0.510 147 I N -2.102 118.470 120.570 0.004 0.000 3.956 147 I HA 0.598 4.767 4.170 -0.002 0.000 0.333 147 I C 1.380 177.531 176.117 0.056 0.000 1.302 147 I CA 0.395 61.715 61.300 0.033 0.000 1.122 147 I CB -0.044 37.988 38.000 0.053 0.000 1.013 147 I HN 0.307 nan 8.210 nan 0.000 0.405 148 G N 1.166 109.979 108.800 0.022 0.000 2.176 148 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.253 148 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.253 148 G C 0.622 175.535 174.900 0.022 0.000 0.979 148 G CA 0.002 45.116 45.100 0.023 0.000 0.641 148 G HN 1.038 nan 8.290 nan 0.000 0.530 149 A N 0.530 123.343 122.820 -0.011 0.000 2.561 149 A HA 0.525 4.844 4.320 -0.002 0.000 0.234 149 A C 1.083 178.599 177.584 -0.114 0.000 1.055 149 A CA 1.588 53.551 52.037 -0.125 0.000 0.756 149 A CB 0.149 18.884 19.000 -0.442 0.000 0.986 149 A HN 1.896 nan 8.150 nan 0.000 0.505 150 T N 1.688 116.185 114.554 -0.095 0.000 2.727 150 T HA 0.493 4.842 4.350 -0.002 0.000 0.295 150 T C 0.058 174.619 174.700 -0.233 0.000 0.915 150 T CA 0.034 62.055 62.100 -0.131 0.000 1.066 150 T CB -0.354 68.473 68.868 -0.068 0.000 0.891 150 T HN 0.588 nan 8.240 nan 0.000 0.516 151 T N 5.281 119.649 114.554 -0.311 0.000 2.887 151 T HA 0.469 4.818 4.350 -0.002 0.000 0.288 151 T C -0.905 173.522 174.700 -0.455 0.000 1.021 151 T CA -0.747 61.177 62.100 -0.292 0.000 1.000 151 T CB 0.954 69.723 68.868 -0.166 0.000 1.034 151 T HN 0.709 nan 8.240 nan 0.000 0.467 152 H N 0.804 119.864 119.070 -0.015 0.000 2.589 152 H HA 0.551 5.106 4.556 -0.002 0.000 0.351 152 H C -1.051 174.272 175.328 -0.008 0.000 1.074 152 H CA -0.526 55.526 56.048 0.006 0.000 1.203 152 H CB 1.806 31.581 29.762 0.021 0.000 1.558 152 H HN 0.250 nan 8.280 nan 0.000 0.522 153 V N 2.278 122.256 119.914 0.108 0.000 2.417 153 V HA 0.719 4.838 4.120 -0.002 0.000 0.291 153 V C 0.529 176.655 176.094 0.054 0.000 1.024 153 V CA -0.196 62.136 62.300 0.052 0.000 0.861 153 V CB 1.428 33.263 31.823 0.021 0.000 0.985 153 V HN 1.087 nan 8.190 nan 0.000 0.436 154 G N 3.095 111.914 108.800 0.030 0.000 2.335 154 G HA2 0.425 4.384 3.960 -0.002 0.000 0.291 154 G HA3 0.425 4.384 3.960 -0.002 0.000 0.291 154 G C -1.441 173.454 174.900 -0.008 0.000 1.261 154 G CA -0.472 44.638 45.100 0.018 0.000 0.871 154 G HN 0.490 nan 8.290 nan 0.000 0.491 155 V N 0.568 120.468 119.914 -0.023 0.000 2.607 155 V HA 0.630 4.749 4.120 -0.002 0.000 0.289 155 V C 0.372 176.409 176.094 -0.095 0.000 1.053 155 V CA -0.021 62.247 62.300 -0.053 0.000 0.996 155 V CB 1.381 33.172 31.823 -0.054 0.000 0.995 155 V HN 0.771 nan 8.190 nan 0.000 0.476 156 T N 3.231 117.714 114.554 -0.119 0.000 2.863 156 T HA 0.640 4.989 4.350 -0.002 0.000 0.285 156 T C -0.099 174.460 174.700 -0.234 0.000 1.009 156 T CA -0.276 61.728 62.100 -0.159 0.000 0.989 156 T CB 1.634 70.442 68.868 -0.101 0.000 1.004 156 T HN 0.925 nan 8.240 nan 0.000 0.455 157 A N 2.249 124.863 122.820 -0.344 0.000 2.309 157 A HA 0.603 4.922 4.320 -0.002 0.000 0.290 157 A C 0.371 177.877 177.584 -0.130 0.000 1.206 157 A CA -0.393 51.395 52.037 -0.416 0.000 0.850 157 A CB 0.283 18.834 19.000 -0.748 0.000 1.118 157 A HN 0.625 nan 8.150 nan 0.000 0.523 158 S N 2.108 117.752 115.700 -0.092 0.000 2.498 158 S HA 0.539 5.008 4.470 -0.002 0.000 0.324 158 S C -0.117 174.494 174.600 0.018 0.000 1.071 158 S CA -0.310 57.881 58.200 -0.015 0.000 1.113 158 S CB 0.430 63.613 63.200 -0.027 0.000 0.976 158 S HN 1.063 nan 8.310 nan 0.000 0.462 159 S N 3.322 119.038 115.700 0.026 0.000 2.501 159 S HA 0.394 4.863 4.470 -0.002 0.000 0.301 159 S C 0.380 174.967 174.600 -0.023 0.000 1.096 159 S CA -0.587 57.610 58.200 -0.005 0.000 1.063 159 S CB 1.340 64.475 63.200 -0.108 0.000 1.042 159 S HN 0.686 nan 8.310 nan 0.000 0.494 160 D N 1.828 122.221 120.400 -0.011 0.000 2.348 160 D HA 0.110 4.749 4.640 -0.002 0.000 0.216 160 D C 0.753 177.039 176.300 -0.023 0.000 0.970 160 D CA 0.915 54.913 54.000 -0.003 0.000 0.889 160 D CB 0.167 40.983 40.800 0.026 0.000 0.912 160 D HN 0.734 nan 8.370 nan 0.000 0.524 161 T N -3.775 110.731 114.554 -0.081 0.000 2.924 161 T HA 0.297 4.646 4.350 -0.002 0.000 0.291 161 T C 0.539 175.177 174.700 -0.103 0.000 1.045 161 T CA -0.886 61.178 62.100 -0.061 0.000 1.015 161 T CB 1.320 70.139 68.868 -0.081 0.000 1.103 161 T HN -0.118 nan 8.240 nan 0.000 0.496 162 F N -0.106 119.719 119.950 -0.210 0.000 2.387 162 F HA 0.201 4.727 4.527 -0.001 0.000 0.294 162 F C 1.047 176.531 175.800 -0.527 0.000 1.093 162 F CA 0.687 58.451 58.000 -0.394 0.000 1.420 162 F CB -0.045 38.665 39.000 -0.483 0.000 1.086 162 F HN 0.664 nan 8.300 nan 0.000 0.531 163 Y N 0.659 120.921 120.300 -0.064 0.000 2.296 163 Y HA 0.154 4.703 4.550 -0.001 0.000 0.271 163 Y C -0.454 175.273 175.900 -0.288 0.000 1.102 163 Y CA 0.484 58.500 58.100 -0.140 0.000 1.147 163 Y CB -2.021 36.444 38.460 0.009 0.000 1.070 163 Y HN -0.192 nan 8.280 nan 0.000 0.495 164 P HA -0.082 nan 4.420 nan 0.000 0.216 164 P C 1.594 178.609 177.300 -0.474 0.000 1.153 164 P CA 2.211 65.168 63.100 -0.239 0.000 0.844 164 P CB -0.240 31.380 31.700 -0.135 0.000 0.787 165 G N 0.003 108.394 108.800 -0.683 0.000 2.470 165 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.220 165 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.220 165 G C 1.350 175.799 174.900 -0.750 0.000 1.121 165 G CA 0.366 44.775 45.100 -1.152 0.000 0.766 165 G HN 0.390 nan 8.290 nan 0.000 0.553 166 Q N -0.520 118.827 119.800 -0.755 0.000 2.201 166 Q HA 0.212 4.552 4.340 -0.002 0.000 0.217 166 Q C 0.071 175.718 176.000 -0.587 0.000 0.860 166 Q CA -0.304 54.804 55.803 -1.158 0.000 0.984 166 Q CB 0.391 28.350 28.738 -1.298 0.000 1.095 166 Q HN 0.551 nan 8.270 nan 0.000 0.477 167 E N 1.577 121.564 120.200 -0.355 0.000 2.238 167 E HA -0.251 4.098 4.350 -0.002 0.000 0.219 167 E C -0.794 175.649 176.600 -0.261 0.000 1.275 167 E CA 0.198 56.444 56.400 -0.257 0.000 0.714 167 E CB -0.343 29.359 29.700 0.003 0.000 1.154 167 E HN 0.346 nan 8.360 nan 0.000 0.363 168 R N -0.074 120.257 120.500 -0.282 0.000 2.265 168 R HA 0.153 4.492 4.340 -0.002 0.000 0.314 168 R C 0.348 176.559 176.300 -0.148 0.000 1.053 168 R CA -0.040 55.992 56.100 -0.113 0.000 0.931 168 R CB 0.457 30.730 30.300 -0.044 0.000 1.024 168 R HN 0.210 nan 8.270 nan 0.000 0.457 169 Y N -0.401 119.933 120.300 0.057 0.000 2.462 169 Y HA 0.016 4.565 4.550 -0.002 0.000 0.253 169 Y C 0.837 176.766 175.900 0.048 0.000 1.095 169 Y CA -0.047 58.081 58.100 0.047 0.000 1.283 169 Y CB 0.519 38.997 38.460 0.030 0.000 1.138 169 Y HN 0.501 nan 8.280 nan 0.000 0.522 170 D N 1.581 122.102 120.400 0.202 0.000 2.801 170 D HA 0.072 4.711 4.640 -0.002 0.000 0.232 170 D C -0.054 176.307 176.300 0.101 0.000 1.128 170 D CA 0.218 54.303 54.000 0.140 0.000 1.003 170 D CB -0.300 40.581 40.800 0.135 0.000 1.110 170 D HN 0.239 nan 8.370 nan 0.000 0.477 171 T N -2.425 112.161 114.554 0.054 0.000 2.887 171 T HA 0.160 4.510 4.350 -0.002 0.000 0.292 171 T C 1.047 175.746 174.700 -0.001 0.000 1.087 171 T CA -0.860 61.221 62.100 -0.031 0.000 1.009 171 T CB 0.705 69.534 68.868 -0.065 0.000 1.203 171 T HN 0.079 nan 8.240 nan 0.000 0.518 172 Y N 1.842 122.070 120.300 -0.120 0.000 2.102 172 Y HA -0.219 4.330 4.550 -0.002 0.000 0.280 172 Y C 2.626 178.504 175.900 -0.036 0.000 1.178 172 Y CA 2.908 60.963 58.100 -0.075 0.000 1.146 172 Y CB -0.536 37.870 38.460 -0.091 0.000 0.968 172 Y HN 0.764 nan 8.280 nan 0.000 0.504 173 S N -1.359 114.260 115.700 -0.136 0.000 2.470 173 S HA 0.206 4.675 4.470 -0.002 0.000 0.222 173 S C 1.854 176.403 174.600 -0.085 0.000 1.024 173 S CA 0.514 58.601 58.200 -0.188 0.000 0.931 173 S CB -0.405 62.797 63.200 0.003 0.000 0.791 173 S HN 1.068 nan 8.310 nan 0.000 0.513 174 G N 2.187 110.981 108.800 -0.012 0.000 2.168 174 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.257 174 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.257 174 G C 0.006 175.002 174.900 0.160 0.000 0.997 174 G CA 0.520 45.666 45.100 0.076 0.000 0.708 174 G HN 0.987 nan 8.290 nan 0.000 0.520 175 R N -1.558 119.002 120.500 0.101 0.000 2.803 175 R HA 0.818 5.157 4.340 -0.002 0.000 0.276 175 R C -0.977 175.348 176.300 0.041 0.000 0.978 175 R CA -1.115 55.067 56.100 0.136 0.000 0.939 175 R CB 2.242 32.599 30.300 0.095 0.000 1.179 175 R HN 0.185 nan 8.270 nan 0.000 0.472 176 V N 2.544 122.489 119.914 0.052 0.000 2.444 176 V HA 0.192 4.311 4.120 -0.002 0.000 0.294 176 V C 0.181 176.336 176.094 0.103 0.000 1.022 176 V CA -1.064 61.220 62.300 -0.027 0.000 0.850 176 V CB 1.735 33.414 31.823 -0.239 0.000 0.992 176 V HN 0.682 nan 8.190 nan 0.000 0.426 177 V N 6.467 126.461 119.914 0.133 0.000 2.872 177 V HA -0.087 4.032 4.120 -0.002 0.000 0.302 177 V C 1.995 178.196 176.094 0.179 0.000 1.166 177 V CA 1.160 63.561 62.300 0.168 0.000 1.298 177 V CB 0.577 32.528 31.823 0.214 0.000 0.894 177 V HN 1.014 nan 8.190 nan 0.000 0.509 178 R N 3.827 124.404 120.500 0.128 0.000 2.134 178 R HA -0.276 4.063 4.340 -0.002 0.000 0.248 178 R C 1.973 178.312 176.300 0.065 0.000 1.143 178 R CA 2.791 58.946 56.100 0.091 0.000 0.957 178 R CB -0.663 29.676 30.300 0.065 0.000 0.867 178 R HN 1.010 nan 8.270 nan 0.000 0.441 179 H N -0.962 118.085 119.070 -0.039 0.000 2.394 179 H HA -0.186 4.369 4.556 -0.002 0.000 0.297 179 H C 1.191 176.329 175.328 -0.316 0.000 1.113 179 H CA 2.574 58.497 56.048 -0.209 0.000 1.277 179 H CB -0.208 29.362 29.762 -0.320 0.000 1.370 179 H HN 0.312 nan 8.280 nan 0.000 0.506 180 F N -0.239 119.739 119.950 0.047 0.000 2.695 180 F HA 0.219 4.745 4.527 -0.001 0.000 0.303 180 F C 0.848 176.636 175.800 -0.019 0.000 1.091 180 F CA -0.284 57.720 58.000 0.007 0.000 1.300 180 F CB 0.375 39.420 39.000 0.075 0.000 1.071 180 F HN -0.180 nan 8.300 nan 0.000 0.578 181 K N 0.953 121.432 120.400 0.132 0.000 2.419 181 K HA 0.180 4.499 4.320 -0.002 0.000 0.282 181 K C 1.108 177.736 176.600 0.048 0.000 1.056 181 K CA 0.905 57.269 56.287 0.129 0.000 1.035 181 K CB 0.073 32.640 32.500 0.112 0.000 0.921 181 K HN 0.407 nan 8.250 nan 0.000 0.472 182 G N 2.034 110.883 108.800 0.081 0.000 2.162 182 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.260 182 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.260 182 G C 0.908 175.749 174.900 -0.099 0.000 0.976 182 G CA 0.785 45.886 45.100 -0.000 0.000 0.655 182 G HN 0.686 nan 8.290 nan 0.000 0.533 183 S N -0.630 115.019 115.700 -0.086 0.000 2.383 183 S HA 0.025 4.494 4.470 -0.002 0.000 0.227 183 S C 2.265 176.634 174.600 -0.385 0.000 1.026 183 S CA 1.648 59.660 58.200 -0.314 0.000 0.981 183 S CB -0.266 62.924 63.200 -0.018 0.000 0.818 183 S HN 0.702 nan 8.310 nan 0.000 0.472 184 M N 1.424 121.048 119.600 0.040 0.000 2.175 184 M HA -0.076 4.404 4.480 -0.002 0.000 0.264 184 M C 2.351 178.681 176.300 0.052 0.000 1.063 184 M CA 1.968 57.393 55.300 0.208 0.000 1.119 184 M CB -0.258 32.534 32.600 0.321 0.000 1.377 184 M HN 0.527 nan 8.290 nan 0.000 0.415 185 E N 0.076 120.268 120.200 -0.013 0.000 2.085 185 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 185 E C 1.828 178.376 176.600 -0.087 0.000 0.994 185 E CA 1.397 57.778 56.400 -0.032 0.000 0.801 185 E CB -0.004 29.675 29.700 -0.035 0.000 0.743 185 E HN 0.539 nan 8.360 nan 0.000 0.453 186 E N -0.221 119.840 120.200 -0.232 0.000 2.051 186 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 186 E C 1.874 178.382 176.600 -0.154 0.000 0.991 186 E CA 1.227 57.450 56.400 -0.296 0.000 0.799 186 E CB -0.298 29.076 29.700 -0.543 0.000 0.748 186 E HN 0.510 nan 8.360 nan 0.000 0.449 187 W N 1.408 122.704 121.300 -0.007 0.000 2.363 187 W HA -0.167 4.491 4.660 -0.004 0.000 0.296 187 W C 2.544 179.025 176.519 -0.063 0.000 1.212 187 W CA 0.183 57.499 57.345 -0.048 0.000 1.260 187 W CB -0.218 29.176 29.460 -0.110 0.000 1.131 187 W HN 0.165 nan 8.180 nan 0.000 0.530 188 Q N 0.369 120.259 119.800 0.150 0.000 2.050 188 Q HA -0.193 4.146 4.340 -0.002 0.000 0.202 188 Q C 2.541 178.579 176.000 0.062 0.000 0.980 188 Q CA 1.783 57.630 55.803 0.074 0.000 0.840 188 Q CB -0.587 28.177 28.738 0.044 0.000 0.898 188 Q HN 0.318 nan 8.270 nan 0.000 0.424 189 A N 0.577 123.423 122.820 0.043 0.000 1.972 189 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 189 A C 1.850 179.464 177.584 0.049 0.000 1.169 189 A CA 1.344 53.400 52.037 0.031 0.000 0.635 189 A CB -0.418 18.584 19.000 0.002 0.000 0.810 189 A HN 0.332 nan 8.150 nan 0.000 0.446 190 M N -1.045 118.606 119.600 0.085 0.000 2.618 190 M HA 0.179 4.658 4.480 -0.002 0.000 0.240 190 M C 1.298 177.648 176.300 0.083 0.000 1.123 190 M CA 0.727 56.086 55.300 0.099 0.000 1.060 190 M CB 0.103 32.804 32.600 0.170 0.000 1.535 190 M HN 0.598 nan 8.290 nan 0.000 0.507 191 G N 0.628 109.472 108.800 0.072 0.000 2.148 191 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.254 191 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.254 191 G C 0.108 175.027 174.900 0.031 0.000 0.981 191 G CA -0.110 45.023 45.100 0.056 0.000 0.670 191 G HN 0.334 nan 8.290 nan 0.000 0.528 192 V N 1.403 121.334 119.914 0.028 0.000 2.617 192 V HA 0.108 4.227 4.120 -0.002 0.000 0.304 192 V C 1.911 177.950 176.094 -0.092 0.000 1.040 192 V CA 1.310 63.579 62.300 -0.051 0.000 1.149 192 V CB 1.076 32.842 31.823 -0.095 0.000 0.914 192 V HN 0.415 nan 8.190 nan 0.000 0.487 193 M N 3.103 122.632 119.600 -0.119 0.000 2.236 193 M HA 0.077 4.556 4.480 -0.002 0.000 0.266 193 M C 0.656 176.845 176.300 -0.186 0.000 1.070 193 M CA 1.139 56.352 55.300 -0.145 0.000 1.137 193 M CB -0.007 32.525 32.600 -0.113 0.000 1.378 193 M HN 0.974 nan 8.290 nan 0.000 0.426 194 N N -1.857 116.710 118.700 -0.222 0.000 3.046 194 N HA 0.152 4.891 4.740 -0.002 0.000 0.243 194 N C -1.997 173.335 175.510 -0.297 0.000 1.452 194 N CA -0.668 52.254 53.050 -0.215 0.000 0.882 194 N CB 1.078 39.499 38.487 -0.110 0.000 1.425 194 N HN -0.111 nan 8.380 nan 0.000 0.517 195 Y N -0.062 120.179 120.300 -0.097 0.000 2.341 195 Y HA 0.472 5.021 4.550 -0.001 0.000 0.337 195 Y C 0.363 176.201 175.900 -0.103 0.000 1.014 195 Y CA -0.159 57.869 58.100 -0.120 0.000 1.111 195 Y CB 1.470 39.841 38.460 -0.149 0.000 1.194 195 Y HN 0.786 nan 8.280 nan 0.000 0.462 196 E N 0.128 120.384 120.200 0.094 0.000 2.421 196 E HA 0.531 4.880 4.350 -0.002 0.000 0.265 196 E C -0.947 175.672 176.600 0.031 0.000 0.990 196 E CA -0.729 55.699 56.400 0.047 0.000 0.874 196 E CB 1.215 30.930 29.700 0.025 0.000 1.646 196 E HN 0.452 nan 8.360 nan 0.000 0.451 197 M N -0.625 118.988 119.600 0.023 0.000 2.300 197 M HA 0.312 4.791 4.480 -0.002 0.000 0.313 197 M C 0.011 176.316 176.300 0.007 0.000 0.988 197 M CA 0.283 55.592 55.300 0.015 0.000 1.012 197 M CB 0.678 33.293 32.600 0.026 0.000 1.586 197 M HN 0.532 nan 8.290 nan 0.000 0.562 198 E N -0.840 119.362 120.200 0.003 0.000 2.500 198 E HA 0.065 4.414 4.350 -0.002 0.000 0.217 198 E C 1.818 178.407 176.600 -0.019 0.000 0.848 198 E CA 0.618 57.014 56.400 -0.006 0.000 1.217 198 E CB 0.341 30.040 29.700 -0.003 0.000 1.217 198 E HN 0.298 nan 8.360 nan 0.000 0.573 199 S N 0.976 116.666 115.700 -0.017 0.000 2.383 199 S HA -0.157 4.312 4.470 -0.002 0.000 0.229 199 S C 2.220 176.804 174.600 -0.028 0.000 1.030 199 S CA 1.085 59.271 58.200 -0.024 0.000 1.002 199 S CB -0.351 62.836 63.200 -0.021 0.000 0.829 199 S HN 0.233 nan 8.310 nan 0.000 0.467 200 A N 1.872 124.681 122.820 -0.019 0.000 1.865 200 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 200 A C 2.496 180.072 177.584 -0.013 0.000 1.191 200 A CA 2.311 54.345 52.037 -0.006 0.000 0.623 200 A CB -1.810 17.194 19.000 0.007 0.000 0.826 200 A HN 0.576 nan 8.150 nan 0.000 0.444 201 T N 0.006 114.545 114.554 -0.025 0.000 2.674 201 T HA -0.146 4.203 4.350 -0.002 0.000 0.265 201 T C 1.876 176.477 174.700 -0.164 0.000 1.039 201 T CA 1.570 63.634 62.100 -0.061 0.000 1.150 201 T CB -0.476 68.370 68.868 -0.037 0.000 0.864 201 T HN 0.337 nan 8.240 nan 0.000 0.427 202 L N 1.153 122.292 121.223 -0.138 0.000 1.970 202 L HA -0.060 4.279 4.340 -0.002 0.000 0.212 202 L C 2.256 179.020 176.870 -0.176 0.000 1.071 202 L CA 1.754 56.483 54.840 -0.186 0.000 0.751 202 L CB -0.804 41.185 42.059 -0.116 0.000 0.889 202 L HN 0.257 nan 8.230 nan 0.000 0.432 203 L N -1.321 119.849 121.223 -0.088 0.000 2.017 203 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 203 L C 2.405 179.260 176.870 -0.025 0.000 1.073 203 L CA 1.889 56.707 54.840 -0.037 0.000 0.745 203 L CB -1.372 40.688 42.059 0.003 0.000 0.894 203 L HN 0.328 nan 8.230 nan 0.000 0.432 204 T N 0.712 115.249 114.554 -0.028 0.000 2.708 204 T HA -0.231 4.118 4.350 -0.002 0.000 0.266 204 T C 1.858 176.453 174.700 -0.175 0.000 1.037 204 T CA 2.055 64.157 62.100 0.003 0.000 1.146 204 T CB -0.270 68.623 68.868 0.042 0.000 0.865 204 T HN 0.465 nan 8.240 nan 0.000 0.435 205 M N 0.016 119.367 119.600 -0.415 0.000 2.229 205 M HA 0.011 4.490 4.480 -0.002 0.000 0.264 205 M C 2.234 178.271 176.300 -0.439 0.000 1.063 205 M CA 1.443 56.267 55.300 -0.792 0.000 1.114 205 M CB -0.960 30.612 32.600 -1.714 0.000 1.387 205 M HN 0.170 nan 8.290 nan 0.000 0.420 206 C N 1.290 120.416 119.300 -0.291 0.000 2.486 206 C HA 0.195 4.654 4.460 -0.002 0.000 0.279 206 C C 3.263 178.235 174.990 -0.030 0.000 1.302 206 C CA 0.943 59.873 59.018 -0.146 0.000 1.720 206 C CB -1.054 26.627 27.740 -0.098 0.000 2.030 206 C HN 0.762 nan 8.230 nan 0.000 0.490 207 A N 0.971 123.806 122.820 0.026 0.000 2.015 207 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 207 A C 2.172 179.851 177.584 0.159 0.000 1.163 207 A CA 2.070 54.202 52.037 0.159 0.000 0.646 207 A CB -0.569 18.620 19.000 0.315 0.000 0.806 207 A HN 0.696 nan 8.150 nan 0.000 0.448 208 S N -1.769 113.901 115.700 -0.050 0.000 2.575 208 S HA 0.128 4.597 4.470 -0.002 0.000 0.215 208 S C 0.983 175.540 174.600 -0.072 0.000 0.966 208 S CA 0.301 58.376 58.200 -0.207 0.000 0.911 208 S CB 0.029 62.908 63.200 -0.535 0.000 0.780 208 S HN 0.626 nan 8.310 nan 0.000 0.514 209 Q N 0.507 120.290 119.800 -0.028 0.000 2.110 209 Q HA 0.349 4.688 4.340 -0.002 0.000 0.232 209 Q C 0.530 176.551 176.000 0.035 0.000 0.810 209 Q CA -0.046 55.761 55.803 0.006 0.000 1.083 209 Q CB 0.955 29.692 28.738 -0.002 0.000 1.193 209 Q HN 0.618 nan 8.270 nan 0.000 0.471 210 G N 1.731 110.561 108.800 0.050 0.000 2.305 210 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.287 210 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.287 210 G C -0.228 174.718 174.900 0.076 0.000 1.036 210 G CA 0.350 45.489 45.100 0.064 0.000 0.887 210 G HN 0.284 nan 8.290 nan 0.000 0.505 211 L N -0.479 120.794 121.223 0.084 0.000 2.341 211 L HA 0.552 4.891 4.340 -0.002 0.000 0.278 211 L C 0.934 177.887 176.870 0.139 0.000 1.005 211 L CA -1.118 53.804 54.840 0.137 0.000 0.818 211 L CB 1.532 43.707 42.059 0.194 0.000 1.259 211 L HN 0.103 nan 8.230 nan 0.000 0.418 212 R N 2.388 122.975 120.500 0.145 0.000 2.347 212 R HA 0.649 4.988 4.340 -0.002 0.000 0.304 212 R C -0.439 175.960 176.300 0.165 0.000 1.072 212 R CA -0.280 55.892 56.100 0.121 0.000 0.980 212 R CB 0.988 31.335 30.300 0.078 0.000 0.986 212 R HN 0.677 nan 8.270 nan 0.000 0.448 213 A N 1.734 124.627 122.820 0.121 0.000 2.435 213 A HA 0.807 5.126 4.320 -0.002 0.000 0.304 213 A C -0.559 177.066 177.584 0.068 0.000 1.064 213 A CA -0.636 51.472 52.037 0.118 0.000 0.727 213 A CB 2.195 21.238 19.000 0.073 0.000 1.284 213 A HN 0.748 nan 8.150 nan 0.000 0.415 214 G N -0.279 108.557 108.800 0.059 0.000 2.619 214 G HA2 0.679 4.638 3.960 -0.002 0.000 0.296 214 G HA3 0.679 4.638 3.960 -0.002 0.000 0.296 214 G C -1.204 173.710 174.900 0.023 0.000 1.334 214 G CA -0.530 44.586 45.100 0.026 0.000 0.934 214 G HN 1.207 nan 8.290 nan 0.000 0.476 215 M N 1.773 121.377 119.600 0.007 0.000 2.271 215 M HA 0.721 5.200 4.480 -0.002 0.000 0.285 215 M C -1.925 174.371 176.300 -0.006 0.000 1.059 215 M CA -0.806 54.496 55.300 0.003 0.000 0.940 215 M CB 1.951 34.550 32.600 -0.001 0.000 1.636 215 M HN 0.734 nan 8.290 nan 0.000 0.460 216 V N 4.111 124.022 119.914 -0.005 0.000 2.841 216 V HA 1.051 5.170 4.120 -0.002 0.000 0.310 216 V C -1.621 174.469 176.094 -0.008 0.000 1.090 216 V CA 0.200 62.493 62.300 -0.012 0.000 0.930 216 V CB 2.006 33.817 31.823 -0.021 0.000 1.014 216 V HN 1.254 nan 8.190 nan 0.000 0.425 217 A N 3.613 126.427 122.820 -0.010 0.000 2.572 217 A HA 0.925 5.244 4.320 -0.002 0.000 0.295 217 A C -0.282 177.300 177.584 -0.003 0.000 1.072 217 A CA -0.152 51.883 52.037 -0.002 0.000 0.691 217 A CB 1.848 20.849 19.000 0.001 0.000 1.291 217 A HN 1.592 nan 8.150 nan 0.000 0.404 218 G N -0.140 108.665 108.800 0.007 0.000 2.367 218 G HA2 0.535 4.494 3.960 -0.002 0.000 0.314 218 G HA3 0.535 4.494 3.960 -0.002 0.000 0.314 218 G C -0.590 174.322 174.900 0.020 0.000 1.130 218 G CA -0.370 44.739 45.100 0.015 0.000 0.864 218 G HN 0.918 nan 8.290 nan 0.000 0.486 219 V N 3.107 123.035 119.914 0.024 0.000 2.455 219 V HA 0.172 4.291 4.120 -0.002 0.000 0.273 219 V C 1.190 177.300 176.094 0.027 0.000 1.045 219 V CA -0.031 62.281 62.300 0.019 0.000 0.976 219 V CB 0.929 32.760 31.823 0.012 0.000 0.993 219 V HN 0.775 nan 8.190 nan 0.000 0.475 220 I N 3.169 123.755 120.570 0.028 0.000 4.154 220 I HA 0.596 4.765 4.170 -0.002 0.000 0.334 220 I C 0.016 176.152 176.117 0.032 0.000 1.371 220 I CA 0.111 61.430 61.300 0.032 0.000 1.110 220 I CB 1.206 39.227 38.000 0.035 0.000 1.085 220 I HN 0.407 nan 8.210 nan 0.000 0.398 221 V N 1.394 121.323 119.914 0.025 0.000 2.950 221 V HA 0.400 4.519 4.120 -0.002 0.000 0.295 221 V C -1.830 174.269 176.094 0.008 0.000 1.297 221 V CA -0.535 61.779 62.300 0.022 0.000 0.962 221 V CB 2.210 34.054 31.823 0.034 0.000 1.081 221 V HN 0.363 nan 8.190 nan 0.000 0.432 222 N N 5.343 124.046 118.700 0.004 0.000 2.425 222 N HA 0.385 5.124 4.740 -0.002 0.000 0.268 222 N C 0.567 176.080 175.510 0.005 0.000 0.991 222 N CA -0.584 52.460 53.050 -0.009 0.000 0.931 222 N CB 1.669 40.144 38.487 -0.020 0.000 1.130 222 N HN 0.623 nan 8.380 nan 0.000 0.493 223 R N 1.089 121.595 120.500 0.010 0.000 2.307 223 R HA -0.018 4.321 4.340 -0.002 0.000 0.199 223 R C 1.319 177.641 176.300 0.036 0.000 1.000 223 R CA 0.671 56.791 56.100 0.033 0.000 1.023 223 R CB -0.548 29.794 30.300 0.070 0.000 0.908 223 R HN 0.672 nan 8.270 nan 0.000 0.473 224 T N -2.634 111.931 114.554 0.019 0.000 3.118 224 T HA 0.011 4.360 4.350 -0.002 0.000 0.260 224 T C 1.434 176.146 174.700 0.021 0.000 1.139 224 T CA 0.599 62.711 62.100 0.020 0.000 1.085 224 T CB 0.208 69.081 68.868 0.008 0.000 0.934 224 T HN 0.278 nan 8.240 nan 0.000 0.518 225 Q N -0.187 119.626 119.800 0.021 0.000 2.620 225 Q HA 0.312 4.651 4.340 -0.002 0.000 0.232 225 Q C 0.359 176.376 176.000 0.028 0.000 0.836 225 Q CA 0.056 55.872 55.803 0.022 0.000 0.938 225 Q CB 0.675 29.423 28.738 0.017 0.000 1.242 225 Q HN 0.468 nan 8.270 nan 0.000 0.624 226 Q N -0.270 119.549 119.800 0.031 0.000 2.484 226 Q HA 0.288 4.627 4.340 -0.002 0.000 0.285 226 Q C -0.072 175.952 176.000 0.041 0.000 1.097 226 Q CA -0.313 55.514 55.803 0.039 0.000 0.802 226 Q CB 2.298 31.060 28.738 0.040 0.000 1.444 226 Q HN 0.055 nan 8.270 nan 0.000 0.429 227 E N 0.112 120.344 120.200 0.053 0.000 2.102 227 E HA 0.071 4.420 4.350 -0.002 0.000 0.190 227 E C 0.035 176.667 176.600 0.053 0.000 0.971 227 E CA 0.604 57.030 56.400 0.044 0.000 0.821 227 E CB 0.600 30.347 29.700 0.077 0.000 0.777 227 E HN 0.333 nan 8.360 nan 0.000 0.460 228 I N 2.288 122.914 120.570 0.093 0.000 2.404 228 I HA 0.282 4.451 4.170 -0.002 0.000 0.293 228 I C -2.312 173.858 176.117 0.089 0.000 0.992 228 I CA -3.073 58.303 61.300 0.126 0.000 1.149 228 I CB 0.839 38.929 38.000 0.151 0.000 1.315 228 I HN -0.193 nan 8.210 nan 0.000 0.446 229 P HA 0.114 nan 4.420 nan 0.000 0.270 229 P C -0.666 176.664 177.300 0.050 0.000 1.223 229 P CA -0.219 62.918 63.100 0.063 0.000 0.785 229 P CB 0.452 32.191 31.700 0.065 0.000 0.923 230 N N 0.542 119.264 118.700 0.038 0.000 2.498 230 N HA 0.217 4.957 4.740 -0.002 0.000 0.287 230 N C 0.948 176.472 175.510 0.023 0.000 1.097 230 N CA -0.377 52.691 53.050 0.029 0.000 0.973 230 N CB 1.113 39.615 38.487 0.025 0.000 1.153 230 N HN 0.349 nan 8.380 nan 0.000 0.472 231 A N 1.318 124.149 122.820 0.018 0.000 2.067 231 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 231 A C 1.904 179.493 177.584 0.009 0.000 1.158 231 A CA 1.105 53.148 52.037 0.011 0.000 0.661 231 A CB -0.452 18.552 19.000 0.007 0.000 0.801 231 A HN 0.848 nan 8.150 nan 0.000 0.452 232 E N -0.657 119.549 120.200 0.010 0.000 2.058 232 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 232 E C 1.457 178.060 176.600 0.006 0.000 0.997 232 E CA 1.811 58.215 56.400 0.007 0.000 0.801 232 E CB -0.599 29.106 29.700 0.008 0.000 0.746 232 E HN 0.351 nan 8.360 nan 0.000 0.450 233 T N -0.991 113.569 114.554 0.009 0.000 3.174 233 T HA 0.283 4.632 4.350 -0.002 0.000 0.269 233 T C 1.388 176.096 174.700 0.013 0.000 1.017 233 T CA -0.316 61.790 62.100 0.009 0.000 0.899 233 T CB -0.189 68.687 68.868 0.012 0.000 1.077 233 T HN 0.121 nan 8.240 nan 0.000 0.552 234 M N 0.241 119.849 119.600 0.012 0.000 2.159 234 M HA -0.009 4.471 4.480 -0.002 0.000 0.263 234 M C 2.127 178.433 176.300 0.010 0.000 1.063 234 M CA 1.699 57.007 55.300 0.014 0.000 1.110 234 M CB -0.001 32.606 32.600 0.011 0.000 1.374 234 M HN 0.176 nan 8.290 nan 0.000 0.411 235 K N -0.725 119.677 120.400 0.002 0.000 2.186 235 K HA -0.088 4.231 4.320 -0.002 0.000 0.202 235 K C 1.963 178.561 176.600 -0.004 0.000 1.052 235 K CA 0.656 56.940 56.287 -0.004 0.000 0.965 235 K CB -0.023 32.470 32.500 -0.011 0.000 0.746 235 K HN 0.361 nan 8.250 nan 0.000 0.457 236 Q N 0.202 119.999 119.800 -0.004 0.000 2.224 236 Q HA -0.099 4.240 4.340 -0.002 0.000 0.203 236 Q C 1.270 177.273 176.000 0.006 0.000 0.970 236 Q CA 1.289 57.084 55.803 -0.014 0.000 0.865 236 Q CB 0.260 28.987 28.738 -0.018 0.000 0.922 236 Q HN 0.254 nan 8.270 nan 0.000 0.445 237 T N 0.044 114.619 114.554 0.036 0.000 2.937 237 T HA -0.090 4.259 4.350 -0.002 0.000 0.260 237 T C 1.459 176.208 174.700 0.083 0.000 1.051 237 T CA 0.807 62.955 62.100 0.081 0.000 1.141 237 T CB -0.014 68.892 68.868 0.064 0.000 0.879 237 T HN 0.365 nan 8.240 nan 0.000 0.459 238 E N 1.168 121.394 120.200 0.043 0.000 2.049 238 E HA -0.160 4.189 4.350 -0.002 0.000 0.198 238 E C 2.227 178.849 176.600 0.036 0.000 1.007 238 E CA 1.300 57.717 56.400 0.029 0.000 0.809 238 E CB -0.113 29.591 29.700 0.007 0.000 0.749 238 E HN 0.268 nan 8.360 nan 0.000 0.450 239 S N -0.537 115.179 115.700 0.026 0.000 2.419 239 S HA -0.166 4.303 4.470 -0.002 0.000 0.233 239 S C 1.580 176.220 174.600 0.067 0.000 1.016 239 S CA 0.804 59.015 58.200 0.017 0.000 0.974 239 S CB -0.334 62.855 63.200 -0.017 0.000 0.786 239 S HN 0.366 nan 8.310 nan 0.000 0.492 240 H N 1.565 120.627 119.070 -0.014 0.000 2.284 240 H HA 0.160 4.715 4.556 -0.001 0.000 0.304 240 H C 2.311 177.631 175.328 -0.013 0.000 1.069 240 H CA 1.551 57.592 56.048 -0.012 0.000 1.327 240 H CB -0.786 28.972 29.762 -0.008 0.000 1.387 240 H HN 0.348 nan 8.280 nan 0.000 0.498 241 A N 0.073 122.951 122.820 0.097 0.000 1.969 241 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 241 A C 2.853 180.445 177.584 0.014 0.000 1.169 241 A CA 1.445 53.486 52.037 0.008 0.000 0.635 241 A CB -0.845 18.155 19.000 -0.000 0.000 0.810 241 A HN 0.272 nan 8.150 nan 0.000 0.445 242 V N 0.013 119.942 119.914 0.026 0.000 2.287 242 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 242 V C 2.513 178.614 176.094 0.012 0.000 1.053 242 V CA 2.505 64.811 62.300 0.009 0.000 1.027 242 V CB -0.650 31.172 31.823 -0.002 0.000 0.646 242 V HN 0.614 nan 8.190 nan 0.000 0.447 243 K N -0.364 120.055 120.400 0.033 0.000 2.074 243 K HA -0.197 4.122 4.320 -0.002 0.000 0.209 243 K C 1.887 178.499 176.600 0.019 0.000 1.048 243 K CA 1.835 58.142 56.287 0.033 0.000 0.926 243 K CB -0.339 32.202 32.500 0.068 0.000 0.713 243 K HN 0.419 nan 8.250 nan 0.000 0.444 244 I N -0.550 120.027 120.570 0.012 0.000 2.202 244 I HA -0.251 3.918 4.170 -0.002 0.000 0.242 244 I C 2.148 178.255 176.117 -0.017 0.000 1.091 244 I CA 0.815 62.106 61.300 -0.014 0.000 1.368 244 I CB -0.220 37.752 38.000 -0.047 0.000 1.058 244 I HN 0.013 nan 8.210 nan 0.000 0.410 245 V N 0.181 120.087 119.914 -0.012 0.000 2.427 245 V HA -0.209 3.910 4.120 -0.002 0.000 0.248 245 V C 2.376 178.465 176.094 -0.010 0.000 1.051 245 V CA 1.673 63.966 62.300 -0.011 0.000 1.048 245 V CB 0.101 31.921 31.823 -0.005 0.000 0.666 245 V HN 0.222 nan 8.190 nan 0.000 0.456 246 V N 0.008 119.917 119.914 -0.008 0.000 2.295 246 V HA -0.223 3.897 4.120 -0.002 0.000 0.246 246 V C 2.513 178.601 176.094 -0.009 0.000 1.049 246 V CA 2.285 64.580 62.300 -0.008 0.000 1.024 246 V CB -0.716 31.102 31.823 -0.007 0.000 0.648 246 V HN 0.660 nan 8.190 nan 0.000 0.447 247 E N 0.969 121.164 120.200 -0.009 0.000 2.058 247 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 247 E C 2.129 178.718 176.600 -0.018 0.000 0.997 247 E CA 1.813 58.206 56.400 -0.012 0.000 0.801 247 E CB -0.567 29.127 29.700 -0.010 0.000 0.746 247 E HN 0.497 nan 8.360 nan 0.000 0.450 248 A N 0.781 123.588 122.820 -0.022 0.000 1.908 248 A HA -0.086 4.234 4.320 -0.002 0.000 0.218 248 A C 2.457 180.026 177.584 -0.025 0.000 1.181 248 A CA 2.267 54.287 52.037 -0.028 0.000 0.627 248 A CB -1.082 17.899 19.000 -0.031 0.000 0.818 248 A HN 0.402 nan 8.150 nan 0.000 0.445 249 A N -0.446 122.363 122.820 -0.020 0.000 1.877 249 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 249 A C 2.207 179.779 177.584 -0.019 0.000 1.186 249 A CA 1.711 53.736 52.037 -0.020 0.000 0.620 249 A CB -0.524 18.466 19.000 -0.017 0.000 0.822 249 A HN 0.525 nan 8.150 nan 0.000 0.443 250 R N -0.845 119.646 120.500 -0.016 0.000 2.113 250 R HA -0.176 4.163 4.340 -0.002 0.000 0.244 250 R C 2.402 178.693 176.300 -0.015 0.000 1.142 250 R CA 2.072 58.164 56.100 -0.013 0.000 0.953 250 R CB -0.247 30.047 30.300 -0.011 0.000 0.860 250 R HN 0.503 nan 8.270 nan 0.000 0.438 251 R N -0.253 120.236 120.500 -0.019 0.000 2.189 251 R HA -0.030 4.309 4.340 -0.002 0.000 0.223 251 R C 1.585 177.872 176.300 -0.021 0.000 1.092 251 R CA 0.803 56.891 56.100 -0.021 0.000 0.989 251 R CB 0.091 30.373 30.300 -0.029 0.000 0.876 251 R HN 0.220 nan 8.270 nan 0.000 0.457 252 L N 0.242 121.452 121.223 -0.022 0.000 2.607 252 L HA 0.174 4.513 4.340 -0.002 0.000 0.228 252 L C 0.387 177.245 176.870 -0.020 0.000 1.123 252 L CA -0.223 54.605 54.840 -0.021 0.000 0.890 252 L CB 0.173 42.218 42.059 -0.025 0.000 1.103 252 L HN 0.038 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.212 121.223 -0.018 0.000 2.949 253 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 253 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502