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 2vxb_1_B DATA FIRST_RESID 18 DATA SEQUENCE LIFDDCVFAF SGPVHEDAYD RSALETVVQD HGGLVLDTGL RPLFNDPFKS DATA SEQUENCE KQKKLRHLKP QKRSKSWNQA FVVSDTFSRK VKYLEALAFN IPCVHPQFIK DATA SEQUENCE QCLKMNRVVD FSPYLLASGY SHRLDCTLSQ RIEPFDTTDS LYDRLLARKG DATA SEQUENCE PLFGKKILFI IPXXXXXXXX XXXXEQGQKA LAHVYHALAL GADVEIRPNV DATA SEQUENCE AHLEcDLILT MDGXXXXXTN cPVVDPEWIV ECLISQSDIS T 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.887 176.870 0.029 0.000 1.165 18 L CA 0.000 54.866 54.840 0.043 0.000 0.813 18 L CB 0.000 42.094 42.059 0.058 0.000 0.961 19 I N 1.540 122.080 120.570 -0.051 0.000 2.118 19 I HA -0.273 3.898 4.170 0.001 0.000 0.241 19 I C 1.071 177.077 176.117 -0.185 0.000 1.070 19 I CA 2.108 63.242 61.300 -0.277 0.000 1.327 19 I CB -0.246 37.315 38.000 -0.733 0.000 1.034 19 I HN 0.477 nan 8.210 nan 0.000 0.405 20 F N 0.798 120.844 119.950 0.159 0.000 2.701 20 F HA 0.138 4.666 4.527 0.001 0.000 0.295 20 F C 0.592 176.511 175.800 0.199 0.000 1.165 20 F CA -0.865 57.263 58.000 0.213 0.000 1.399 20 F CB -0.364 38.801 39.000 0.275 0.000 0.996 20 F HN -0.008 nan 8.300 nan 0.000 0.513 21 D N 1.502 122.068 120.400 0.276 0.000 2.472 21 D HA -0.060 4.580 4.640 0.001 0.000 0.248 21 D C 0.357 176.793 176.300 0.226 0.000 1.174 21 D CA 0.901 55.032 54.000 0.218 0.000 0.883 21 D CB 0.260 41.146 40.800 0.143 0.000 1.149 21 D HN 0.239 nan 8.370 nan 0.000 0.488 22 D N 1.615 122.168 120.400 0.255 0.000 3.090 22 D HA -0.179 4.462 4.640 0.001 0.000 0.215 22 D C -0.610 175.810 176.300 0.200 0.000 1.140 22 D CA 0.395 54.567 54.000 0.287 0.000 0.937 22 D CB -1.939 38.971 40.800 0.184 0.000 1.108 22 D HN 0.283 nan 8.370 nan 0.000 0.420 23 C N 0.799 120.198 119.300 0.165 0.000 2.329 23 C HA 0.654 5.115 4.460 0.001 0.000 0.329 23 C C 0.789 175.679 174.990 -0.166 0.000 1.275 23 C CA -0.813 58.213 59.018 0.014 0.000 1.726 23 C CB 1.707 29.597 27.740 0.250 0.000 2.291 23 C HN 0.097 nan 8.230 nan 0.000 0.514 24 V N 3.214 122.869 119.914 -0.432 0.000 2.483 24 V HA 0.558 4.678 4.120 0.001 0.000 0.295 24 V C -0.559 175.266 176.094 -0.450 0.000 1.035 24 V CA -0.234 61.773 62.300 -0.489 0.000 0.896 24 V CB 1.156 32.565 31.823 -0.690 0.000 0.986 24 V HN 0.714 nan 8.190 nan 0.000 0.447 25 F N 2.188 122.038 119.950 -0.167 0.000 2.520 25 F HA 0.819 5.346 4.527 0.001 0.000 0.322 25 F C 0.346 176.060 175.800 -0.143 0.000 1.103 25 F CA -0.443 57.454 58.000 -0.172 0.000 0.926 25 F CB 2.106 40.978 39.000 -0.214 0.000 1.154 25 F HN 0.598 nan 8.300 nan 0.000 0.453 26 A N 2.594 125.387 122.820 -0.046 0.000 2.413 26 A HA 0.876 5.197 4.320 0.001 0.000 0.307 26 A C -1.863 175.636 177.584 -0.140 0.000 1.087 26 A CA -0.523 51.536 52.037 0.036 0.000 0.750 26 A CB 0.924 19.957 19.000 0.054 0.000 1.296 26 A HN 0.556 nan 8.150 nan 0.000 0.423 27 F N 0.819 120.855 119.950 0.143 0.000 2.477 27 F HA 0.594 5.121 4.527 0.001 0.000 0.335 27 F C 0.694 176.605 175.800 0.185 0.000 1.130 27 F CA -0.150 57.960 58.000 0.184 0.000 0.948 27 F CB 2.393 41.515 39.000 0.203 0.000 1.154 27 F HN 0.494 nan 8.300 nan 0.000 0.439 28 S N 1.989 117.887 115.700 0.331 0.000 2.638 28 S HA 0.804 5.275 4.470 0.001 0.000 0.298 28 S C 0.394 175.182 174.600 0.314 0.000 1.111 28 S CA 0.339 58.706 58.200 0.279 0.000 1.027 28 S CB 1.181 64.541 63.200 0.268 0.000 1.064 28 S HN 1.271 nan 8.310 nan 0.000 0.525 29 G N 3.752 112.676 108.800 0.207 0.000 2.566 29 G HA2 -0.204 3.756 3.960 0.001 0.000 0.280 29 G HA3 -0.204 3.756 3.960 0.001 0.000 0.280 29 G C -2.730 172.250 174.900 0.133 0.000 1.225 29 G CA -0.365 44.830 45.100 0.158 0.000 0.966 29 G HN 0.716 nan 8.290 nan 0.000 0.560 30 P HA 0.375 nan 4.420 nan 0.000 0.269 30 P C 1.242 178.565 177.300 0.039 0.000 1.215 30 P CA -0.105 63.096 63.100 0.168 0.000 0.780 30 P CB 0.851 32.607 31.700 0.093 0.000 0.898 31 V N 1.223 121.120 119.914 -0.029 0.000 2.270 31 V HA -0.141 3.980 4.120 0.001 0.000 0.245 31 V C 0.991 176.912 176.094 -0.289 0.000 1.043 31 V CA 1.650 63.812 62.300 -0.230 0.000 1.014 31 V CB -1.016 30.543 31.823 -0.439 0.000 0.645 31 V HN 0.562 nan 8.190 nan 0.000 0.447 32 H N 0.810 119.881 119.070 0.001 0.000 2.489 32 H HA 0.323 4.880 4.556 0.001 0.000 0.322 32 H C 0.062 175.394 175.328 0.007 0.000 1.091 32 H CA -0.618 55.429 56.048 -0.001 0.000 1.291 32 H CB 0.385 30.148 29.762 0.002 0.000 1.436 32 H HN 0.485 nan 8.280 nan 0.000 0.480 33 E N 2.707 122.969 120.200 0.102 0.000 2.966 33 E HA -0.174 4.177 4.350 0.001 0.000 0.254 33 E C -0.168 176.455 176.600 0.038 0.000 0.923 33 E CA 0.480 56.905 56.400 0.043 0.000 0.960 33 E CB 0.052 29.769 29.700 0.029 0.000 0.901 33 E HN 0.556 nan 8.360 nan 0.000 0.525 34 D N 1.449 121.844 120.400 -0.009 0.000 2.751 34 D HA -0.264 4.377 4.640 0.001 0.000 0.233 34 D C 0.745 177.060 176.300 0.026 0.000 1.149 34 D CA 0.998 54.979 54.000 -0.032 0.000 0.682 34 D CB -1.222 39.563 40.800 -0.025 0.000 1.068 34 D HN 0.630 nan 8.370 nan 0.000 0.429 35 A N -0.576 122.300 122.820 0.093 0.000 2.067 35 A HA 0.119 4.440 4.320 0.001 0.000 0.219 35 A C 0.777 178.506 177.584 0.241 0.000 1.158 35 A CA 1.484 53.627 52.037 0.176 0.000 0.661 35 A CB -0.142 19.007 19.000 0.248 0.000 0.801 35 A HN 0.554 nan 8.150 nan 0.000 0.452 36 Y N -3.542 116.770 120.300 0.020 0.000 2.609 36 Y HA 0.619 5.169 4.550 0.000 0.000 0.336 36 Y C -1.452 174.444 175.900 -0.007 0.000 1.129 36 Y CA -2.270 55.831 58.100 0.001 0.000 1.040 36 Y CB 0.604 39.051 38.460 -0.020 0.000 1.310 36 Y HN -0.070 nan 8.280 nan 0.000 0.460 37 D N 2.948 123.317 120.400 -0.051 0.000 2.441 37 D HA 0.184 4.825 4.640 0.001 0.000 0.221 37 D C 0.912 177.083 176.300 -0.215 0.000 1.156 37 D CA -0.022 53.877 54.000 -0.169 0.000 0.896 37 D CB 0.899 41.655 40.800 -0.072 0.000 1.028 37 D HN 0.870 nan 8.370 nan 0.000 0.509 38 R N 1.961 122.189 120.500 -0.454 0.000 2.082 38 R HA -0.199 4.142 4.340 0.001 0.000 0.234 38 R C 2.018 178.087 176.300 -0.385 0.000 1.136 38 R CA 2.330 58.181 56.100 -0.415 0.000 0.935 38 R CB -0.015 30.035 30.300 -0.416 0.000 0.842 38 R HN 0.400 nan 8.270 nan 0.000 0.430 39 S N 0.634 116.165 115.700 -0.282 0.000 2.365 39 S HA -0.195 4.276 4.470 0.001 0.000 0.225 39 S C 2.233 176.720 174.600 -0.188 0.000 1.039 39 S CA 1.135 59.200 58.200 -0.225 0.000 1.033 39 S CB -0.700 62.409 63.200 -0.151 0.000 0.887 39 S HN 0.536 nan 8.310 nan 0.000 0.447 40 A N 2.029 124.764 122.820 -0.142 0.000 1.883 40 A HA 0.020 4.340 4.320 0.001 0.000 0.217 40 A C 2.331 179.856 177.584 -0.098 0.000 1.186 40 A CA 1.575 53.557 52.037 -0.092 0.000 0.624 40 A CB -0.878 18.088 19.000 -0.056 0.000 0.822 40 A HN 0.506 nan 8.150 nan 0.000 0.444 41 L N -0.792 120.356 121.223 -0.126 0.000 2.072 41 L HA -0.166 4.175 4.340 0.001 0.000 0.205 41 L C 2.649 179.384 176.870 -0.225 0.000 1.079 41 L CA 1.403 56.178 54.840 -0.108 0.000 0.752 41 L CB -0.670 41.416 42.059 0.044 0.000 0.906 41 L HN 0.500 nan 8.230 nan 0.000 0.436 42 E N -0.390 119.512 120.200 -0.496 0.000 2.097 42 E HA -0.220 4.130 4.350 0.001 0.000 0.196 42 E C 2.044 178.548 176.600 -0.161 0.000 1.000 42 E CA 1.868 58.005 56.400 -0.439 0.000 0.804 42 E CB -0.286 29.111 29.700 -0.504 0.000 0.740 42 E HN 0.460 nan 8.360 nan 0.000 0.454 43 T N 1.125 115.603 114.554 -0.127 0.000 2.777 43 T HA -0.105 4.245 4.350 0.001 0.000 0.266 43 T C 2.176 176.884 174.700 0.013 0.000 1.040 43 T CA 1.100 63.172 62.100 -0.047 0.000 1.141 43 T CB -0.174 68.667 68.868 -0.045 0.000 0.868 43 T HN -0.019 nan 8.240 nan 0.000 0.444 44 V N 1.303 121.228 119.914 0.018 0.000 2.407 44 V HA -0.141 3.980 4.120 0.001 0.000 0.248 44 V C 2.624 178.842 176.094 0.206 0.000 1.055 44 V CA 1.240 63.608 62.300 0.114 0.000 1.049 44 V CB -0.749 31.106 31.823 0.054 0.000 0.662 44 V HN 0.312 nan 8.190 nan 0.000 0.455 45 V N -0.477 119.472 119.914 0.057 0.000 2.307 45 V HA -0.316 3.805 4.120 0.001 0.000 0.245 45 V C 2.460 178.666 176.094 0.187 0.000 1.045 45 V CA 2.103 64.421 62.300 0.029 0.000 1.024 45 V CB -0.708 30.918 31.823 -0.328 0.000 0.651 45 V HN 0.541 nan 8.190 nan 0.000 0.449 46 Q N -0.226 119.638 119.800 0.106 0.000 2.061 46 Q HA -0.234 4.106 4.340 0.001 0.000 0.204 46 Q C 1.920 177.989 176.000 0.114 0.000 0.984 46 Q CA 1.826 57.694 55.803 0.107 0.000 0.846 46 Q CB -0.261 28.511 28.738 0.057 0.000 0.902 46 Q HN 0.587 nan 8.270 nan 0.000 0.421 47 D N -0.704 119.758 120.400 0.104 0.000 2.384 47 D HA -0.110 4.530 4.640 0.001 0.000 0.222 47 D C 0.697 176.935 176.300 -0.103 0.000 0.976 47 D CA 1.014 55.022 54.000 0.013 0.000 0.915 47 D CB 0.043 40.847 40.800 0.006 0.000 0.896 47 D HN 0.378 nan 8.370 nan 0.000 0.523 48 H N -1.493 117.646 119.070 0.114 0.000 2.662 48 H HA 0.312 4.868 4.556 0.001 0.000 0.268 48 H C 1.187 176.607 175.328 0.153 0.000 1.152 48 H CA 0.463 56.570 56.048 0.098 0.000 1.072 48 H CB 1.183 30.968 29.762 0.040 0.000 1.660 48 H HN 0.148 nan 8.280 nan 0.000 0.584 49 G N 0.832 109.770 108.800 0.230 0.000 2.157 49 G HA2 -0.224 3.736 3.960 0.001 0.000 0.239 49 G HA3 -0.224 3.736 3.960 0.001 0.000 0.239 49 G C 0.673 175.742 174.900 0.283 0.000 0.982 49 G CA -0.035 45.194 45.100 0.214 0.000 0.650 49 G HN 0.612 nan 8.290 nan 0.000 0.527 50 G N -0.357 108.652 108.800 0.348 0.000 2.377 50 G HA2 0.700 4.661 3.960 0.001 0.000 0.299 50 G HA3 0.700 4.661 3.960 0.001 0.000 0.299 50 G C -0.187 174.836 174.900 0.205 0.000 1.150 50 G CA -0.152 45.149 45.100 0.335 0.000 0.847 50 G HN 1.134 nan 8.290 nan 0.000 0.501 51 L N 2.716 124.013 121.223 0.123 0.000 2.312 51 L HA 0.695 5.035 4.340 0.001 0.000 0.281 51 L C -0.471 176.429 176.870 0.050 0.000 1.070 51 L CA -0.477 54.384 54.840 0.035 0.000 0.805 51 L CB 1.900 43.890 42.059 -0.114 0.000 1.174 51 L HN 0.238 nan 8.230 nan 0.000 0.434 52 V N 6.563 126.525 119.914 0.080 0.000 2.384 52 V HA 0.374 4.495 4.120 0.001 0.000 0.287 52 V C -0.042 176.104 176.094 0.086 0.000 1.020 52 V CA -0.473 61.917 62.300 0.150 0.000 0.850 52 V CB 1.413 33.348 31.823 0.186 0.000 0.987 52 V HN 0.633 nan 8.190 nan 0.000 0.436 53 L N 4.548 125.817 121.223 0.076 0.000 2.270 53 L HA 0.394 4.734 4.340 0.001 0.000 0.286 53 L C 1.004 177.938 176.870 0.106 0.000 1.059 53 L CA -0.426 54.445 54.840 0.051 0.000 0.839 53 L CB 0.980 43.033 42.059 -0.010 0.000 1.221 53 L HN 0.613 nan 8.230 nan 0.000 0.431 54 D N 0.607 121.063 120.400 0.094 0.000 2.144 54 D HA -0.142 4.498 4.640 0.001 0.000 0.199 54 D C 1.861 178.217 176.300 0.093 0.000 0.984 54 D CA 1.887 55.945 54.000 0.097 0.000 0.834 54 D CB 0.225 41.063 40.800 0.062 0.000 0.955 54 D HN 0.621 nan 8.370 nan 0.000 0.465 55 T N -2.574 112.027 114.554 0.078 0.000 3.067 55 T HA 0.416 4.767 4.350 0.001 0.000 0.257 55 T C 1.182 175.934 174.700 0.086 0.000 1.105 55 T CA 0.457 62.600 62.100 0.071 0.000 1.104 55 T CB 0.899 69.800 68.868 0.056 0.000 0.925 55 T HN 0.320 nan 8.240 nan 0.000 0.498 56 G N 0.979 109.838 108.800 0.098 0.000 2.306 56 G HA2 0.044 4.005 3.960 0.001 0.000 0.262 56 G HA3 0.044 4.005 3.960 0.001 0.000 0.262 56 G C -0.392 174.585 174.900 0.129 0.000 1.263 56 G CA -0.382 44.787 45.100 0.115 0.000 1.088 56 G HN 0.114 nan 8.290 nan 0.000 0.489 57 L N 1.134 122.482 121.223 0.208 0.000 2.554 57 L HA 0.276 4.616 4.340 0.001 0.000 0.226 57 L C 2.942 180.007 176.870 0.326 0.000 1.137 57 L CA 1.062 56.062 54.840 0.267 0.000 0.863 57 L CB -0.809 41.525 42.059 0.457 0.000 0.985 57 L HN 0.571 nan 8.230 nan 0.000 0.451 58 R N 0.251 120.948 120.500 0.328 0.000 2.117 58 R HA -0.171 4.170 4.340 0.001 0.000 0.243 58 R C -0.483 175.972 176.300 0.260 0.000 1.143 58 R CA 1.387 57.687 56.100 0.334 0.000 0.968 58 R CB -1.512 28.871 30.300 0.139 0.000 0.863 58 R HN 0.333 nan 8.270 nan 0.000 0.444 59 P HA -0.102 nan 4.420 nan 0.000 0.229 59 P C 0.835 178.213 177.300 0.130 0.000 1.150 59 P CA 1.065 64.249 63.100 0.140 0.000 0.765 59 P CB -0.060 31.710 31.700 0.117 0.000 0.783 60 L N -3.477 117.805 121.223 0.098 0.000 2.478 60 L HA 0.050 4.391 4.340 0.001 0.000 0.223 60 L C 0.678 177.314 176.870 -0.389 0.000 1.140 60 L CA 0.470 55.249 54.840 -0.103 0.000 0.842 60 L CB -0.279 41.641 42.059 -0.232 0.000 0.953 60 L HN -0.065 nan 8.230 nan 0.000 0.452 61 F N -1.314 118.604 119.950 -0.054 0.000 2.579 61 F HA 0.343 4.871 4.527 0.001 0.000 0.324 61 F C 0.477 176.281 175.800 0.007 0.000 1.058 61 F CA -1.249 56.714 58.000 -0.062 0.000 0.944 61 F CB 0.820 39.748 39.000 -0.119 0.000 1.245 61 F HN -0.202 nan 8.300 nan 0.000 0.477 62 N N 0.979 119.783 118.700 0.173 0.000 2.492 62 N HA -0.017 4.723 4.740 0.001 0.000 0.260 62 N C -0.794 174.778 175.510 0.103 0.000 1.215 62 N CA -0.041 53.069 53.050 0.101 0.000 0.923 62 N CB 0.413 38.931 38.487 0.052 0.000 1.092 62 N HN 0.516 nan 8.380 nan 0.000 0.448 63 D N 2.133 122.574 120.400 0.070 0.000 2.346 63 D HA 0.106 4.747 4.640 0.001 0.000 0.260 63 D C -1.562 174.701 176.300 -0.062 0.000 1.252 63 D CA -1.596 52.424 54.000 0.034 0.000 0.895 63 D CB 0.831 41.666 40.800 0.058 0.000 1.097 63 D HN 0.263 nan 8.370 nan 0.000 0.489 64 P HA -0.030 nan 4.420 nan 0.000 0.221 64 P C 0.578 177.708 177.300 -0.283 0.000 1.150 64 P CA 0.833 63.719 63.100 -0.356 0.000 0.800 64 P CB -0.003 31.311 31.700 -0.644 0.000 0.787 65 F N -1.622 118.370 119.950 0.071 0.000 2.660 65 F HA 0.281 4.808 4.527 0.001 0.000 0.297 65 F C 2.204 178.022 175.800 0.030 0.000 1.132 65 F CA -0.256 57.766 58.000 0.038 0.000 1.372 65 F CB -0.750 38.263 39.000 0.021 0.000 1.003 65 F HN -0.167 nan 8.300 nan 0.000 0.524 66 K N 0.068 120.544 120.400 0.128 0.000 2.057 66 K HA -0.093 4.228 4.320 0.001 0.000 0.206 66 K C 1.904 178.553 176.600 0.081 0.000 1.050 66 K CA 1.790 58.132 56.287 0.092 0.000 0.935 66 K CB -1.079 31.454 32.500 0.055 0.000 0.715 66 K HN 0.251 nan 8.250 nan 0.000 0.439 67 S N -0.487 115.259 115.700 0.076 0.000 2.603 67 S HA 0.259 4.729 4.470 0.001 0.000 0.220 67 S C 1.423 176.067 174.600 0.073 0.000 0.967 67 S CA 0.955 59.193 58.200 0.063 0.000 0.920 67 S CB -0.061 63.169 63.200 0.050 0.000 0.773 67 S HN 0.977 nan 8.310 nan 0.000 0.529 68 K N 0.909 121.373 120.400 0.106 0.000 3.020 68 K HA -0.265 4.056 4.320 0.001 0.000 0.266 68 K C 0.021 176.674 176.600 0.087 0.000 1.067 68 K CA 1.653 57.999 56.287 0.098 0.000 0.780 68 K CB -2.693 29.841 32.500 0.057 0.000 1.220 68 K HN 0.706 nan 8.250 nan 0.000 0.483 69 Q N -0.844 119.018 119.800 0.103 0.000 2.396 69 Q HA 0.465 4.806 4.340 0.001 0.000 0.221 69 Q C 0.894 176.952 176.000 0.098 0.000 1.025 69 Q CA 0.241 56.094 55.803 0.083 0.000 0.946 69 Q CB 0.616 29.396 28.738 0.070 0.000 1.224 69 Q HN 0.507 nan 8.270 nan 0.000 0.539 70 K N 0.035 120.480 120.400 0.076 0.000 2.425 70 K HA 0.164 4.484 4.320 0.001 0.000 0.201 70 K C -0.445 176.202 176.600 0.078 0.000 1.128 70 K CA 0.038 56.370 56.287 0.076 0.000 1.000 70 K CB 0.766 33.301 32.500 0.057 0.000 0.961 70 K HN 0.211 nan 8.250 nan 0.000 0.555 71 K N 1.749 122.188 120.400 0.066 0.000 2.293 71 K HA 0.322 4.643 4.320 0.001 0.000 0.267 71 K C -1.427 175.206 176.600 0.056 0.000 1.010 71 K CA -0.504 55.819 56.287 0.060 0.000 0.875 71 K CB 0.589 33.116 32.500 0.046 0.000 1.106 71 K HN -0.152 nan 8.250 nan 0.000 0.450 72 L N 3.735 124.994 121.223 0.060 0.000 2.346 72 L HA 0.560 4.901 4.340 0.001 0.000 0.274 72 L C 0.020 176.907 176.870 0.030 0.000 1.007 72 L CA -0.703 54.161 54.840 0.040 0.000 0.818 72 L CB 1.744 43.833 42.059 0.050 0.000 1.284 72 L HN 0.485 nan 8.230 nan 0.000 0.424 73 R N 0.918 121.416 120.500 -0.003 0.000 2.536 73 R HA 0.395 4.735 4.340 0.001 0.000 0.279 73 R C -0.359 175.912 176.300 -0.048 0.000 1.001 73 R CA -0.954 55.147 56.100 0.001 0.000 1.027 73 R CB 0.990 31.258 30.300 -0.054 0.000 1.096 73 R HN 0.726 nan 8.270 nan 0.000 0.502 74 H N 0.849 119.910 119.070 -0.016 0.000 2.983 74 H HA -0.032 4.524 4.556 0.001 0.000 0.361 74 H C -0.078 175.238 175.328 -0.020 0.000 1.145 74 H CA -0.230 55.807 56.048 -0.019 0.000 1.404 74 H CB 0.364 30.148 29.762 0.036 0.000 1.356 74 H HN 0.095 nan 8.280 nan 0.000 0.612 75 L N 1.614 122.798 121.223 -0.066 0.000 2.483 75 L HA 0.125 4.466 4.340 0.001 0.000 0.276 75 L C 0.893 177.790 176.870 0.045 0.000 1.213 75 L CA 0.693 55.481 54.840 -0.086 0.000 0.843 75 L CB -0.078 41.820 42.059 -0.269 0.000 1.107 75 L HN 0.627 nan 8.230 nan 0.000 0.487 76 K N 3.687 124.142 120.400 0.092 0.000 2.270 76 K HA 0.457 4.778 4.320 0.001 0.000 0.255 76 K C -2.401 174.213 176.600 0.023 0.000 0.936 76 K CA -1.869 54.448 56.287 0.050 0.000 0.809 76 K CB 1.929 34.400 32.500 -0.048 0.000 1.131 76 K HN 0.266 nan 8.250 nan 0.000 0.427 77 P HA -0.082 nan 4.420 nan 0.000 0.265 77 P C -0.794 176.383 177.300 -0.205 0.000 1.187 77 P CA 0.128 62.861 63.100 -0.612 0.000 0.766 77 P CB 0.532 31.744 31.700 -0.813 0.000 0.820 78 Q N 1.927 121.633 119.800 -0.157 0.000 2.260 78 Q HA 0.057 4.398 4.340 0.001 0.000 0.242 78 Q C 1.296 177.347 176.000 0.084 0.000 0.932 78 Q CA -0.481 55.329 55.803 0.012 0.000 0.891 78 Q CB 0.967 29.707 28.738 0.004 0.000 1.222 78 Q HN 0.202 nan 8.270 nan 0.000 0.453 79 K N 2.118 122.530 120.400 0.021 0.000 2.052 79 K HA -0.261 4.060 4.320 0.001 0.000 0.215 79 K C 1.847 178.334 176.600 -0.188 0.000 1.053 79 K CA 2.431 58.648 56.287 -0.117 0.000 0.934 79 K CB -0.115 32.316 32.500 -0.115 0.000 0.717 79 K HN 0.642 nan 8.250 nan 0.000 0.450 80 R N 0.094 120.501 120.500 -0.156 0.000 2.200 80 R HA -0.089 4.252 4.340 0.001 0.000 0.234 80 R C 1.839 177.784 176.300 -0.592 0.000 1.127 80 R CA 1.704 57.623 56.100 -0.303 0.000 0.989 80 R CB -0.759 29.471 30.300 -0.117 0.000 0.869 80 R HN 0.297 nan 8.270 nan 0.000 0.459 81 S N 0.592 116.148 115.700 -0.240 0.000 2.607 81 S HA 0.053 4.523 4.470 0.001 0.000 0.224 81 S C 1.348 175.849 174.600 -0.165 0.000 0.969 81 S CA 0.110 58.249 58.200 -0.100 0.000 0.927 81 S CB 0.098 63.355 63.200 0.095 0.000 0.772 81 S HN 0.398 nan 8.310 nan 0.000 0.533 82 K N 1.321 121.563 120.400 -0.263 0.000 2.283 82 K HA 0.084 4.404 4.320 0.001 0.000 0.202 82 K C 1.622 178.014 176.600 -0.347 0.000 1.048 82 K CA 1.113 57.242 56.287 -0.263 0.000 0.948 82 K CB -0.217 32.053 32.500 -0.384 0.000 0.742 82 K HN 0.348 nan 8.250 nan 0.000 0.458 83 S N -0.103 115.205 115.700 -0.652 0.000 2.561 83 S HA 0.008 4.479 4.470 0.001 0.000 0.225 83 S C -0.001 174.162 174.600 -0.729 0.000 0.977 83 S CA 0.332 58.063 58.200 -0.781 0.000 0.926 83 S CB 0.079 62.642 63.200 -1.061 0.000 0.769 83 S HN 0.272 nan 8.310 nan 0.000 0.533 84 W N 1.359 122.625 121.300 -0.057 0.000 2.929 84 W HA 0.430 5.091 4.660 0.001 0.000 0.345 84 W C 0.203 176.657 176.519 -0.109 0.000 1.151 84 W CA -0.910 56.388 57.345 -0.078 0.000 1.111 84 W CB 0.417 29.818 29.460 -0.098 0.000 1.449 84 W HN 0.135 nan 8.180 nan 0.000 0.572 85 N N -0.764 117.987 118.700 0.085 0.000 2.118 85 N HA 0.052 4.792 4.740 0.001 0.000 0.226 85 N C -0.417 174.854 175.510 -0.398 0.000 1.305 85 N CA -0.014 52.990 53.050 -0.077 0.000 0.890 85 N CB 0.872 39.342 38.487 -0.028 0.000 1.118 85 N HN 0.410 nan 8.380 nan 0.000 0.511 86 Q N -0.070 119.420 119.800 -0.516 0.000 2.345 86 Q HA 0.780 5.120 4.340 0.001 0.000 0.275 86 Q C -1.694 173.715 176.000 -0.985 0.000 1.063 86 Q CA -0.937 54.160 55.803 -1.176 0.000 0.819 86 Q CB 2.911 31.195 28.738 -0.757 0.000 1.356 86 Q HN 0.272 nan 8.270 nan 0.000 0.418 87 A N 1.858 123.891 122.820 -1.312 0.000 2.539 87 A HA 0.950 5.270 4.320 0.001 0.000 0.296 87 A C -1.717 175.140 177.584 -1.211 0.000 1.073 87 A CA -0.448 51.051 52.037 -0.898 0.000 0.700 87 A CB 1.280 20.024 19.000 -0.426 0.000 1.296 87 A HN 0.544 nan 8.150 nan 0.000 0.405 88 F N -0.185 119.469 119.950 -0.493 0.000 2.650 88 F HA 0.516 5.043 4.527 0.001 0.000 0.310 88 F C -0.450 175.141 175.800 -0.347 0.000 1.112 88 F CA -0.728 57.004 58.000 -0.447 0.000 0.986 88 F CB 2.229 40.891 39.000 -0.562 0.000 1.285 88 F HN 0.353 nan 8.300 nan 0.000 0.440 89 V N 3.392 123.251 119.914 -0.092 0.000 2.417 89 V HA 0.557 4.678 4.120 0.001 0.000 0.291 89 V C -0.563 175.461 176.094 -0.117 0.000 1.024 89 V CA -0.824 61.401 62.300 -0.125 0.000 0.861 89 V CB 1.823 33.557 31.823 -0.148 0.000 0.985 89 V HN 0.550 nan 8.190 nan 0.000 0.436 90 V N 4.136 123.928 119.914 -0.204 0.000 2.439 90 V HA 0.690 4.810 4.120 0.001 0.000 0.282 90 V C 0.190 176.215 176.094 -0.115 0.000 1.039 90 V CA 0.056 62.223 62.300 -0.222 0.000 0.913 90 V CB 1.597 33.148 31.823 -0.453 0.000 0.983 90 V HN 0.891 nan 8.190 nan 0.000 0.460 91 S N 1.277 116.902 115.700 -0.125 0.000 2.533 91 S HA 0.290 4.760 4.470 0.001 0.000 0.271 91 S C 0.501 175.034 174.600 -0.112 0.000 1.143 91 S CA -0.408 57.783 58.200 -0.014 0.000 0.891 91 S CB 1.732 65.092 63.200 0.267 0.000 1.105 91 S HN 0.954 nan 8.310 nan 0.000 0.468 92 D N 2.288 122.654 120.400 -0.056 0.000 2.097 92 D HA -0.006 4.634 4.640 0.001 0.000 0.195 92 D C 0.895 177.289 176.300 0.157 0.000 0.989 92 D CA 1.404 55.409 54.000 0.009 0.000 0.827 92 D CB -0.194 40.725 40.800 0.198 0.000 0.966 92 D HN 0.422 nan 8.370 nan 0.000 0.456 93 T N -1.810 112.796 114.554 0.086 0.000 2.681 93 T HA 0.451 4.801 4.350 0.001 0.000 0.296 93 T C -1.224 173.424 174.700 -0.087 0.000 1.157 93 T CA -1.040 61.081 62.100 0.035 0.000 1.025 93 T CB 0.496 69.312 68.868 -0.086 0.000 1.441 93 T HN 0.059 nan 8.240 nan 0.000 0.504 94 F N 1.968 121.868 119.950 -0.085 0.000 2.545 94 F HA 0.648 5.175 4.527 0.000 0.000 0.348 94 F C 0.350 175.811 175.800 -0.565 0.000 1.163 94 F CA -0.209 57.532 58.000 -0.432 0.000 1.331 94 F CB 0.111 39.001 39.000 -0.182 0.000 1.138 94 F HN 0.607 nan 8.300 nan 0.000 0.602 95 S N 2.290 117.520 115.700 -0.783 0.000 2.727 95 S HA 0.574 5.045 4.470 0.001 0.000 0.278 95 S C -0.439 174.030 174.600 -0.219 0.000 1.186 95 S CA -1.253 56.715 58.200 -0.386 0.000 0.836 95 S CB 1.776 64.784 63.200 -0.320 0.000 1.186 95 S HN 0.765 nan 8.310 nan 0.000 0.499 96 R N 0.356 120.830 120.500 -0.043 0.000 2.586 96 R HA 0.351 4.692 4.340 0.001 0.000 0.336 96 R C -0.289 176.055 176.300 0.074 0.000 1.060 96 R CA -0.290 55.841 56.100 0.050 0.000 1.079 96 R CB 0.324 30.673 30.300 0.082 0.000 1.317 96 R HN 0.474 nan 8.270 nan 0.000 0.568 97 K N 0.049 120.491 120.400 0.071 0.000 2.219 97 K HA 0.063 4.384 4.320 0.001 0.000 0.258 97 K C 1.271 177.955 176.600 0.139 0.000 1.008 97 K CA -0.386 55.959 56.287 0.096 0.000 0.928 97 K CB 1.030 33.583 32.500 0.089 0.000 0.983 97 K HN -0.200 nan 8.250 nan 0.000 0.484 98 V N 2.354 122.338 119.914 0.118 0.000 2.231 98 V HA -0.344 3.776 4.120 0.001 0.000 0.250 98 V C 1.978 178.155 176.094 0.137 0.000 1.058 98 V CA 1.905 64.281 62.300 0.126 0.000 1.022 98 V CB -0.515 31.360 31.823 0.087 0.000 0.640 98 V HN 0.736 nan 8.190 nan 0.000 0.445 99 K N -1.469 119.012 120.400 0.135 0.000 2.209 99 K HA -0.199 4.122 4.320 0.001 0.000 0.204 99 K C 2.141 178.797 176.600 0.094 0.000 1.048 99 K CA 1.767 58.127 56.287 0.121 0.000 0.940 99 K CB -0.322 32.255 32.500 0.128 0.000 0.729 99 K HN 0.554 nan 8.250 nan 0.000 0.451 100 Y N 1.537 121.855 120.300 0.030 0.000 2.184 100 Y HA -0.130 4.421 4.550 0.001 0.000 0.290 100 Y C 1.873 177.743 175.900 -0.049 0.000 1.129 100 Y CA 1.249 59.354 58.100 0.009 0.000 1.144 100 Y CB 0.018 38.500 38.460 0.036 0.000 0.995 100 Y HN -0.089 nan 8.280 nan 0.000 0.513 101 L N -0.477 120.801 121.223 0.091 0.000 2.056 101 L HA -0.194 4.147 4.340 0.001 0.000 0.207 101 L C 2.216 178.922 176.870 -0.273 0.000 1.078 101 L CA 1.573 56.339 54.840 -0.124 0.000 0.749 101 L CB -0.653 41.240 42.059 -0.276 0.000 0.901 101 L HN 0.233 nan 8.230 nan 0.000 0.433 102 E N 0.557 120.654 120.200 -0.172 0.000 2.070 102 E HA -0.257 4.094 4.350 0.001 0.000 0.197 102 E C 2.325 178.583 176.600 -0.570 0.000 1.004 102 E CA 1.370 57.548 56.400 -0.370 0.000 0.805 102 E CB -0.228 29.439 29.700 -0.055 0.000 0.744 102 E HN 0.505 nan 8.360 nan 0.000 0.451 103 A N 1.033 123.707 122.820 -0.243 0.000 1.883 103 A HA -0.194 4.127 4.320 0.001 0.000 0.217 103 A C 2.126 179.578 177.584 -0.219 0.000 1.186 103 A CA 1.147 53.083 52.037 -0.168 0.000 0.624 103 A CB -0.578 18.284 19.000 -0.230 0.000 0.822 103 A HN 0.118 nan 8.150 nan 0.000 0.444 104 L N -0.278 120.784 121.223 -0.268 0.000 2.013 104 L HA -0.203 4.138 4.340 0.001 0.000 0.212 104 L C 3.002 179.747 176.870 -0.209 0.000 1.073 104 L CA 2.025 56.742 54.840 -0.206 0.000 0.753 104 L CB -1.232 40.737 42.059 -0.150 0.000 0.890 104 L HN 0.431 nan 8.230 nan 0.000 0.432 105 A N -1.335 121.288 122.820 -0.329 0.000 1.908 105 A HA -0.211 4.109 4.320 0.001 0.000 0.218 105 A C 1.877 179.341 177.584 -0.201 0.000 1.181 105 A CA 1.775 53.602 52.037 -0.351 0.000 0.627 105 A CB -0.778 17.889 19.000 -0.555 0.000 0.818 105 A HN 0.377 nan 8.150 nan 0.000 0.445 106 F N -0.673 119.240 119.950 -0.063 0.000 2.765 106 F HA 0.221 4.748 4.527 0.001 0.000 0.302 106 F C 1.095 176.884 175.800 -0.018 0.000 1.111 106 F CA -0.298 57.692 58.000 -0.017 0.000 1.359 106 F CB -1.129 37.917 39.000 0.077 0.000 1.097 106 F HN 0.432 nan 8.300 nan 0.000 0.577 107 N N 0.933 119.671 118.700 0.063 0.000 2.740 107 N HA -0.195 4.545 4.740 0.001 0.000 0.248 107 N C -0.883 174.589 175.510 -0.063 0.000 1.062 107 N CA 0.040 53.075 53.050 -0.024 0.000 0.704 107 N CB -0.740 37.732 38.487 -0.025 0.000 0.968 107 N HN -0.029 nan 8.380 nan 0.000 0.547 108 I N 1.428 121.970 120.570 -0.047 0.000 2.377 108 I HA 0.390 4.560 4.170 0.001 0.000 0.293 108 I C -1.917 174.060 176.117 -0.234 0.000 0.987 108 I CA -1.653 59.577 61.300 -0.117 0.000 1.185 108 I CB 1.216 39.213 38.000 -0.005 0.000 1.341 108 I HN 0.022 nan 8.210 nan 0.000 0.455 109 P HA 0.153 nan 4.420 nan 0.000 0.267 109 P C -0.713 176.433 177.300 -0.258 0.000 1.205 109 P CA -0.250 62.619 63.100 -0.385 0.000 0.765 109 P CB 0.145 31.365 31.700 -0.800 0.000 0.828 110 C N 4.369 123.534 119.300 -0.225 0.000 2.285 110 C HA 0.516 4.977 4.460 0.001 0.000 0.335 110 C C 0.731 175.715 174.990 -0.010 0.000 1.267 110 C CA -0.354 58.551 59.018 -0.189 0.000 1.762 110 C CB -0.296 27.173 27.740 -0.452 0.000 2.365 110 C HN 0.464 nan 8.230 nan 0.000 0.527 111 V N 1.321 121.242 119.914 0.012 0.000 3.001 111 V HA 0.557 4.677 4.120 0.001 0.000 0.314 111 V C -0.103 176.066 176.094 0.125 0.000 1.099 111 V CA -0.631 61.720 62.300 0.085 0.000 0.989 111 V CB 1.394 33.188 31.823 -0.048 0.000 1.040 111 V HN 0.880 nan 8.190 nan 0.000 0.434 112 H N 2.830 121.981 119.070 0.135 0.000 2.707 112 H HA 0.288 4.845 4.556 0.001 0.000 0.359 112 H C -1.932 173.410 175.328 0.023 0.000 1.113 112 H CA -1.024 55.080 56.048 0.093 0.000 1.422 112 H CB 2.266 32.146 29.762 0.197 0.000 1.443 112 H HN 0.497 nan 8.280 nan 0.000 0.591 113 P HA -0.187 nan 4.420 nan 0.000 0.218 113 P C 1.331 178.578 177.300 -0.087 0.000 1.146 113 P CA 1.201 64.118 63.100 -0.304 0.000 0.813 113 P CB 0.217 31.655 31.700 -0.438 0.000 0.778 114 Q N -1.167 118.711 119.800 0.129 0.000 2.297 114 Q HA -0.189 4.151 4.340 0.001 0.000 0.208 114 Q C 1.716 177.525 176.000 -0.319 0.000 0.981 114 Q CA 1.259 57.126 55.803 0.106 0.000 0.876 114 Q CB -1.318 27.663 28.738 0.405 0.000 0.921 114 Q HN 0.203 nan 8.270 nan 0.000 0.446 115 F N -0.612 118.982 119.950 -0.592 0.000 2.075 115 F HA -0.183 4.344 4.527 0.000 0.000 0.297 115 F C 2.052 177.646 175.800 -0.344 0.000 1.113 115 F CA 1.463 58.996 58.000 -0.780 0.000 1.218 115 F CB -0.686 38.063 39.000 -0.419 0.000 0.984 115 F HN 0.033 nan 8.300 nan 0.000 0.472 116 I N 0.789 121.100 120.570 -0.432 0.000 2.163 116 I HA -0.304 3.866 4.170 0.001 0.000 0.243 116 I C 2.447 178.419 176.117 -0.242 0.000 1.085 116 I CA 1.827 62.903 61.300 -0.374 0.000 1.347 116 I CB -1.326 36.507 38.000 -0.278 0.000 1.044 116 I HN 0.263 nan 8.210 nan 0.000 0.408 117 K N -0.118 120.164 120.400 -0.197 0.000 2.148 117 K HA -0.254 4.067 4.320 0.001 0.000 0.204 117 K C 2.217 178.723 176.600 -0.157 0.000 1.050 117 K CA 1.553 57.760 56.287 -0.134 0.000 0.942 117 K CB -0.272 32.189 32.500 -0.065 0.000 0.724 117 K HN 0.386 nan 8.250 nan 0.000 0.446 118 Q N 0.794 120.460 119.800 -0.223 0.000 2.230 118 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 118 Q C 1.835 177.723 176.000 -0.186 0.000 0.963 118 Q CA 1.336 57.045 55.803 -0.156 0.000 0.866 118 Q CB -0.190 28.471 28.738 -0.128 0.000 0.931 118 Q HN 0.271 nan 8.270 nan 0.000 0.452 119 C N -0.482 118.622 119.300 -0.326 0.000 2.453 119 C HA -0.040 4.421 4.460 0.001 0.000 0.277 119 C C 2.422 177.228 174.990 -0.306 0.000 1.262 119 C CA 0.549 59.375 59.018 -0.320 0.000 1.718 119 C CB -1.099 26.422 27.740 -0.364 0.000 2.031 119 C HN 0.551 nan 8.230 nan 0.000 0.480 120 L N 0.997 122.035 121.223 -0.307 0.000 2.012 120 L HA -0.204 4.137 4.340 0.001 0.000 0.210 120 L C 2.678 179.442 176.870 -0.177 0.000 1.073 120 L CA 1.835 56.493 54.840 -0.302 0.000 0.748 120 L CB -0.832 41.066 42.059 -0.267 0.000 0.891 120 L HN 0.377 nan 8.230 nan 0.000 0.431 121 K N -0.047 120.279 120.400 -0.124 0.000 2.113 121 K HA -0.201 4.120 4.320 0.001 0.000 0.208 121 K C 1.803 178.369 176.600 -0.056 0.000 1.047 121 K CA 1.427 57.673 56.287 -0.068 0.000 0.928 121 K CB 0.096 32.574 32.500 -0.037 0.000 0.716 121 K HN 0.226 nan 8.250 nan 0.000 0.446 122 M N 0.447 120.006 119.600 -0.068 0.000 2.428 122 M HA 0.027 4.507 4.480 0.001 0.000 0.239 122 M C 0.235 176.500 176.300 -0.058 0.000 1.121 122 M CA 0.218 55.493 55.300 -0.042 0.000 1.019 122 M CB -0.533 32.059 32.600 -0.013 0.000 1.485 122 M HN 0.154 nan 8.290 nan 0.000 0.484 123 N N 3.040 121.679 118.700 -0.101 0.000 2.735 123 N HA -0.210 4.530 4.740 0.001 0.000 0.248 123 N C -0.289 175.160 175.510 -0.103 0.000 1.083 123 N CA 1.128 54.114 53.050 -0.105 0.000 0.703 123 N CB -0.300 38.154 38.487 -0.054 0.000 1.005 123 N HN 0.750 nan 8.380 nan 0.000 0.550 124 R N -3.888 116.534 120.500 -0.130 0.000 2.835 124 R HA 0.553 4.893 4.340 0.001 0.000 0.271 124 R C -1.435 174.820 176.300 -0.074 0.000 1.013 124 R CA -0.913 55.139 56.100 -0.079 0.000 0.876 124 R CB 0.487 30.784 30.300 -0.006 0.000 1.348 124 R HN -0.140 nan 8.270 nan 0.000 0.453 125 V N 2.828 122.773 119.914 0.053 0.000 2.320 125 V HA 0.240 4.361 4.120 0.001 0.000 0.265 125 V C 0.903 177.154 176.094 0.260 0.000 1.048 125 V CA -0.545 61.868 62.300 0.189 0.000 0.865 125 V CB 0.566 32.602 31.823 0.356 0.000 1.043 125 V HN 0.559 nan 8.190 nan 0.000 0.474 126 V N 1.589 121.652 119.914 0.248 0.000 3.441 126 V HA 0.374 4.494 4.120 0.001 0.000 0.300 126 V C 0.512 176.874 176.094 0.447 0.000 1.091 126 V CA -0.632 61.846 62.300 0.297 0.000 1.099 126 V CB 0.730 32.717 31.823 0.272 0.000 1.138 126 V HN 0.724 nan 8.190 nan 0.000 0.471 127 D N 0.844 121.414 120.400 0.283 0.000 2.450 127 D HA 0.057 4.698 4.640 0.001 0.000 0.247 127 D C 0.669 177.101 176.300 0.221 0.000 1.162 127 D CA 0.107 54.185 54.000 0.130 0.000 0.879 127 D CB 0.494 41.278 40.800 -0.026 0.000 1.163 127 D HN 0.591 nan 8.370 nan 0.000 0.472 128 F N 1.572 121.639 119.950 0.193 0.000 2.558 128 F HA 0.054 4.581 4.527 0.001 0.000 0.298 128 F C 1.982 177.823 175.800 0.069 0.000 1.119 128 F CA -0.167 57.796 58.000 -0.062 0.000 1.451 128 F CB -0.815 37.945 39.000 -0.400 0.000 1.091 128 F HN 0.190 nan 8.300 nan 0.000 0.563 129 S N 1.862 117.377 115.700 -0.309 0.000 2.365 129 S HA -0.154 4.317 4.470 0.001 0.000 0.225 129 S C -0.357 174.202 174.600 -0.067 0.000 1.039 129 S CA 1.843 59.944 58.200 -0.164 0.000 1.033 129 S CB -1.493 61.540 63.200 -0.279 0.000 0.887 129 S HN 0.328 nan 8.310 nan 0.000 0.447 130 P HA -0.067 nan 4.420 nan 0.000 0.226 130 P C 0.107 177.105 177.300 -0.504 0.000 1.146 130 P CA 1.043 63.912 63.100 -0.385 0.000 0.773 130 P CB -0.119 31.232 31.700 -0.583 0.000 0.772 131 Y N -2.568 117.800 120.300 0.113 0.000 2.584 131 Y HA 0.299 4.850 4.550 0.001 0.000 0.254 131 Y C 0.666 176.650 175.900 0.141 0.000 1.177 131 Y CA -0.952 57.235 58.100 0.145 0.000 1.216 131 Y CB -0.183 38.411 38.460 0.222 0.000 1.172 131 Y HN -0.171 nan 8.280 nan 0.000 0.529 132 L N 2.327 123.678 121.223 0.212 0.000 2.342 132 L HA 0.302 4.643 4.340 0.001 0.000 0.285 132 L C -0.206 176.761 176.870 0.162 0.000 1.095 132 L CA -0.223 54.737 54.840 0.200 0.000 0.843 132 L CB -0.185 41.999 42.059 0.208 0.000 1.201 132 L HN 0.118 nan 8.230 nan 0.000 0.445 133 L N 4.387 125.728 121.223 0.197 0.000 2.476 133 L HA 0.306 4.646 4.340 0.001 0.000 0.264 133 L C 1.122 178.112 176.870 0.201 0.000 1.224 133 L CA -0.210 54.772 54.840 0.236 0.000 0.821 133 L CB 0.030 42.291 42.059 0.338 0.000 1.101 133 L HN 0.773 nan 8.230 nan 0.000 0.488 134 A N 0.755 123.700 122.820 0.210 0.000 2.466 134 A HA 0.157 4.478 4.320 0.001 0.000 0.238 134 A C 1.269 178.910 177.584 0.096 0.000 1.074 134 A CA 0.306 52.391 52.037 0.080 0.000 0.774 134 A CB 0.221 19.204 19.000 -0.028 0.000 1.015 134 A HN 0.908 nan 8.150 nan 0.000 0.498 135 S N 1.377 117.071 115.700 -0.010 0.000 2.368 135 S HA 0.381 4.852 4.470 0.001 0.000 0.224 135 S C 1.022 175.610 174.600 -0.020 0.000 1.029 135 S CA 0.875 59.100 58.200 0.042 0.000 0.988 135 S CB -0.536 62.642 63.200 -0.037 0.000 0.838 135 S HN 2.451 nan 8.310 nan 0.000 0.462 136 G N -0.601 107.973 108.800 -0.378 0.000 2.341 136 G HA2 0.322 4.283 3.960 0.001 0.000 0.293 136 G HA3 0.322 4.283 3.960 0.001 0.000 0.293 136 G C -2.018 172.495 174.900 -0.647 0.000 1.298 136 G CA -0.826 43.890 45.100 -0.640 0.000 0.868 136 G HN 0.277 nan 8.290 nan 0.000 0.540 137 Y N 1.184 121.147 120.300 -0.563 0.000 2.335 137 Y HA 0.650 5.200 4.550 0.000 0.000 0.339 137 Y C 0.599 176.308 175.900 -0.318 0.000 0.987 137 Y CA -0.211 57.652 58.100 -0.396 0.000 1.140 137 Y CB 1.690 39.995 38.460 -0.258 0.000 1.173 137 Y HN 0.609 nan 8.280 nan 0.000 0.486 138 S N 5.752 121.009 115.700 -0.738 0.000 2.439 138 S HA 0.149 4.619 4.470 0.001 0.000 0.282 138 S C 0.804 175.052 174.600 -0.586 0.000 1.170 138 S CA -0.483 57.418 58.200 -0.498 0.000 1.054 138 S CB 0.113 63.089 63.200 -0.374 0.000 0.956 138 S HN 0.897 nan 8.310 nan 0.000 0.490 139 H N 4.757 123.751 119.070 -0.128 0.000 2.395 139 H HA -0.041 4.515 4.556 0.001 0.000 0.299 139 H C 2.279 177.582 175.328 -0.043 0.000 1.070 139 H CA 1.551 57.603 56.048 0.007 0.000 1.356 139 H CB 0.011 29.833 29.762 0.100 0.000 1.401 139 H HN 0.701 nan 8.280 nan 0.000 0.524 140 R N 1.137 121.663 120.500 0.042 0.000 2.091 140 R HA -0.102 4.238 4.340 0.001 0.000 0.238 140 R C 1.735 178.008 176.300 -0.045 0.000 1.136 140 R CA 1.349 57.452 56.100 0.004 0.000 0.959 140 R CB -0.189 30.103 30.300 -0.013 0.000 0.856 140 R HN 0.249 nan 8.270 nan 0.000 0.437 141 L N 0.033 121.180 121.223 -0.126 0.000 2.554 141 L HA 0.109 4.450 4.340 0.001 0.000 0.225 141 L C -0.066 176.693 176.870 -0.184 0.000 1.104 141 L CA -0.037 54.716 54.840 -0.144 0.000 0.866 141 L CB 0.181 42.137 42.059 -0.171 0.000 1.047 141 L HN 0.213 nan 8.230 nan 0.000 0.468 142 D N 0.913 121.151 120.400 -0.270 0.000 2.723 142 D HA -0.173 4.468 4.640 0.001 0.000 0.236 142 D C -0.333 175.760 176.300 -0.344 0.000 1.138 142 D CA 1.042 54.888 54.000 -0.256 0.000 0.676 142 D CB -0.992 39.813 40.800 0.010 0.000 1.069 142 D HN 0.502 nan 8.370 nan 0.000 0.430 143 C N -3.435 115.457 119.300 -0.680 0.000 3.291 143 C HA 0.791 5.251 4.460 0.001 0.000 0.316 143 C C 0.307 174.975 174.990 -0.538 0.000 1.391 143 C CA -0.745 58.032 59.018 -0.402 0.000 1.394 143 C CB 1.688 29.308 27.740 -0.199 0.000 1.744 143 C HN 0.214 nan 8.230 nan 0.000 0.461 144 T N 2.159 116.601 114.554 -0.186 0.000 2.856 144 T HA 0.580 4.930 4.350 0.001 0.000 0.292 144 T C -0.157 174.413 174.700 -0.216 0.000 0.980 144 T CA -0.201 61.769 62.100 -0.217 0.000 1.091 144 T CB 0.573 69.376 68.868 -0.108 0.000 0.936 144 T HN 0.603 nan 8.240 nan 0.000 0.503 145 L N 1.436 122.507 121.223 -0.253 0.000 2.332 145 L HA 0.533 4.873 4.340 0.001 0.000 0.269 145 L C 0.601 177.390 176.870 -0.135 0.000 1.016 145 L CA -1.012 53.722 54.840 -0.176 0.000 0.809 145 L CB 1.762 43.715 42.059 -0.178 0.000 1.280 145 L HN 0.573 nan 8.230 nan 0.000 0.447 146 S N 0.019 115.666 115.700 -0.089 0.000 2.610 146 S HA 0.281 4.751 4.470 0.001 0.000 0.273 146 S C -0.405 174.168 174.600 -0.046 0.000 1.274 146 S CA -0.632 57.538 58.200 -0.051 0.000 1.023 146 S CB 1.306 64.483 63.200 -0.038 0.000 0.962 146 S HN 0.431 nan 8.310 nan 0.000 0.523 147 Q N 1.044 120.833 119.800 -0.017 0.000 2.340 147 Q HA 0.307 4.647 4.340 0.001 0.000 0.249 147 Q C -0.345 175.642 176.000 -0.022 0.000 0.957 147 Q CA 0.227 56.019 55.803 -0.020 0.000 0.882 147 Q CB 0.657 29.395 28.738 -0.000 0.000 1.235 147 Q HN 0.382 nan 8.270 nan 0.000 0.439 148 R N 1.551 122.029 120.500 -0.038 0.000 2.412 148 R HA 0.385 4.725 4.340 0.001 0.000 0.304 148 R C -1.324 174.949 176.300 -0.044 0.000 1.066 148 R CA -0.231 55.848 56.100 -0.036 0.000 0.923 148 R CB 0.986 31.259 30.300 -0.045 0.000 1.156 148 R HN 0.363 nan 8.270 nan 0.000 0.513 149 I N 2.508 123.064 120.570 -0.024 0.000 2.339 149 I HA 0.214 4.384 4.170 0.001 0.000 0.290 149 I C 0.343 176.421 176.117 -0.065 0.000 0.994 149 I CA -1.188 60.079 61.300 -0.056 0.000 1.191 149 I CB 1.254 39.245 38.000 -0.016 0.000 1.343 149 I HN 0.477 nan 8.210 nan 0.000 0.458 150 E N 5.637 125.772 120.200 -0.108 0.000 2.480 150 E HA 0.145 4.495 4.350 0.001 0.000 0.258 150 E C -2.244 174.261 176.600 -0.159 0.000 0.984 150 E CA -1.480 54.857 56.400 -0.105 0.000 0.930 150 E CB 0.120 29.765 29.700 -0.092 0.000 0.936 150 E HN 0.397 nan 8.360 nan 0.000 0.466 151 P HA -0.058 nan 4.420 nan 0.000 0.266 151 P C -0.359 176.906 177.300 -0.059 0.000 1.193 151 P CA 0.233 63.296 63.100 -0.061 0.000 0.770 151 P CB 0.217 31.909 31.700 -0.013 0.000 0.836 152 F N 1.519 121.557 119.950 0.146 0.000 2.504 152 F HA 0.105 4.633 4.527 0.001 0.000 0.369 152 F C 1.255 177.098 175.800 0.072 0.000 1.082 152 F CA 0.090 58.141 58.000 0.086 0.000 1.216 152 F CB -0.176 38.882 39.000 0.096 0.000 1.108 152 F HN 0.193 nan 8.300 nan 0.000 0.554 153 D N 2.795 123.343 120.400 0.246 0.000 2.295 153 D HA 0.207 4.847 4.640 0.001 0.000 0.248 153 D C 0.349 176.729 176.300 0.133 0.000 1.154 153 D CA -0.144 53.945 54.000 0.147 0.000 0.857 153 D CB 1.120 41.978 40.800 0.097 0.000 1.117 153 D HN 0.793 nan 8.370 nan 0.000 0.468 154 T N 2.058 116.680 114.554 0.112 0.000 4.219 154 T HA 0.348 4.699 4.350 0.001 0.000 0.263 154 T C 0.919 175.657 174.700 0.062 0.000 1.217 154 T CA 0.175 62.327 62.100 0.087 0.000 1.145 154 T CB -0.155 68.764 68.868 0.085 0.000 1.298 154 T HN 0.403 nan 8.240 nan 0.000 0.999 155 T N -0.234 114.353 114.554 0.057 0.000 3.523 155 T HA 0.098 4.448 4.350 0.001 0.000 0.288 155 T C -0.636 174.087 174.700 0.038 0.000 0.849 155 T CA -0.292 61.833 62.100 0.042 0.000 0.961 155 T CB 0.217 69.109 68.868 0.040 0.000 1.179 155 T HN 0.525 nan 8.240 nan 0.000 0.598 156 D N 2.768 123.199 120.400 0.051 0.000 2.163 156 D HA 0.546 5.187 4.640 0.001 0.000 0.248 156 D C 0.206 176.533 176.300 0.045 0.000 1.035 156 D CA -0.081 53.950 54.000 0.051 0.000 0.872 156 D CB 1.720 42.557 40.800 0.062 0.000 1.183 156 D HN 0.390 nan 8.370 nan 0.000 0.445 157 S N 0.686 116.411 115.700 0.041 0.000 2.624 157 S HA 0.198 4.669 4.470 0.001 0.000 0.263 157 S C 1.694 176.325 174.600 0.052 0.000 1.287 157 S CA -0.768 57.452 58.200 0.033 0.000 0.990 157 S CB 0.782 63.989 63.200 0.013 0.000 0.950 157 S HN 0.448 nan 8.310 nan 0.000 0.561 158 L N -0.113 121.137 121.223 0.045 0.000 2.129 158 L HA -0.161 4.180 4.340 0.001 0.000 0.212 158 L C 2.365 179.230 176.870 -0.008 0.000 1.087 158 L CA 1.922 56.777 54.840 0.026 0.000 0.757 158 L CB -0.719 41.369 42.059 0.048 0.000 0.896 158 L HN 0.852 nan 8.230 nan 0.000 0.434 159 Y N 1.136 121.373 120.300 -0.105 0.000 2.181 159 Y HA -0.297 4.253 4.550 0.001 0.000 0.288 159 Y C 2.379 178.223 175.900 -0.094 0.000 1.146 159 Y CA 1.865 59.881 58.100 -0.139 0.000 1.164 159 Y CB -0.061 38.313 38.460 -0.142 0.000 0.982 159 Y HN 0.240 nan 8.280 nan 0.000 0.515 160 D N -0.033 120.439 120.400 0.121 0.000 2.084 160 D HA -0.210 4.431 4.640 0.001 0.000 0.194 160 D C 2.239 178.516 176.300 -0.037 0.000 0.990 160 D CA 1.567 55.599 54.000 0.053 0.000 0.826 160 D CB -0.554 40.293 40.800 0.078 0.000 0.971 160 D HN 0.364 nan 8.370 nan 0.000 0.453 161 R N 0.754 121.251 120.500 -0.005 0.000 2.112 161 R HA -0.152 4.189 4.340 0.001 0.000 0.242 161 R C 2.447 178.725 176.300 -0.036 0.000 1.137 161 R CA 1.297 57.401 56.100 0.006 0.000 0.944 161 R CB -0.433 29.909 30.300 0.069 0.000 0.857 161 R HN 0.180 nan 8.270 nan 0.000 0.435 162 L N 0.555 121.723 121.223 -0.091 0.000 2.217 162 L HA -0.100 4.241 4.340 0.001 0.000 0.211 162 L C 2.436 179.236 176.870 -0.116 0.000 1.107 162 L CA 0.155 54.945 54.840 -0.084 0.000 0.783 162 L CB -0.334 41.590 42.059 -0.227 0.000 0.919 162 L HN 0.261 nan 8.230 nan 0.000 0.442 163 L N 0.466 121.538 121.223 -0.252 0.000 2.027 163 L HA -0.079 4.261 4.340 0.001 0.000 0.206 163 L C 2.574 179.378 176.870 -0.110 0.000 1.074 163 L CA 1.963 56.656 54.840 -0.244 0.000 0.745 163 L CB -0.554 41.274 42.059 -0.385 0.000 0.898 163 L HN 0.128 nan 8.230 nan 0.000 0.433 164 A N -0.554 122.210 122.820 -0.094 0.000 2.066 164 A HA -0.081 4.239 4.320 0.001 0.000 0.218 164 A C 1.574 179.097 177.584 -0.102 0.000 1.157 164 A CA 0.259 52.249 52.037 -0.079 0.000 0.670 164 A CB -0.597 18.370 19.000 -0.055 0.000 0.804 164 A HN 0.459 nan 8.150 nan 0.000 0.453 165 R N 1.554 122.010 120.500 -0.074 0.000 2.489 165 R HA 0.172 4.512 4.340 0.001 0.000 0.287 165 R C -0.663 175.552 176.300 -0.141 0.000 1.053 165 R CA -0.003 56.052 56.100 -0.075 0.000 1.036 165 R CB 0.329 30.629 30.300 -0.000 0.000 0.966 165 R HN 0.362 nan 8.270 nan 0.000 0.432 166 K N 3.589 123.838 120.400 -0.251 0.000 2.358 166 K HA 0.367 4.688 4.320 0.001 0.000 0.260 166 K C -0.100 176.422 176.600 -0.130 0.000 0.956 166 K CA -0.890 55.162 56.287 -0.392 0.000 0.834 166 K CB 2.061 33.874 32.500 -1.144 0.000 1.102 166 K HN 0.678 nan 8.250 nan 0.000 0.431 167 G N 2.569 111.380 108.800 0.018 0.000 2.653 167 G HA2 0.138 4.099 3.960 0.001 0.000 0.265 167 G HA3 0.138 4.099 3.960 0.001 0.000 0.265 167 G C -1.202 173.734 174.900 0.060 0.000 1.237 167 G CA -1.245 43.878 45.100 0.038 0.000 0.946 167 G HN 0.416 nan 8.290 nan 0.000 0.522 168 P HA -0.050 nan 4.420 nan 0.000 0.220 168 P C 1.256 178.594 177.300 0.064 0.000 1.148 168 P CA 0.955 64.068 63.100 0.022 0.000 0.803 168 P CB 0.201 31.882 31.700 -0.031 0.000 0.782 169 L N -1.728 119.546 121.223 0.085 0.000 2.685 169 L HA 0.228 4.568 4.340 0.001 0.000 0.233 169 L C 0.881 177.809 176.870 0.097 0.000 1.173 169 L CA -0.775 54.130 54.840 0.109 0.000 0.961 169 L CB -0.639 41.498 42.059 0.129 0.000 1.217 169 L HN -0.124 nan 8.230 nan 0.000 0.478 170 F N 1.381 121.309 119.950 -0.036 0.000 2.578 170 F HA 0.350 4.877 4.527 0.001 0.000 0.376 170 F C 1.379 177.134 175.800 -0.075 0.000 1.085 170 F CA 1.287 59.231 58.000 -0.092 0.000 1.260 170 F CB 0.628 39.568 39.000 -0.100 0.000 1.095 170 F HN 0.213 nan 8.300 nan 0.000 0.573 171 G N 4.610 112.862 108.800 -0.912 0.000 2.729 171 G HA2 -0.346 3.614 3.960 0.001 0.000 0.216 171 G HA3 -0.346 3.614 3.960 0.001 0.000 0.216 171 G C 0.619 175.345 174.900 -0.290 0.000 1.252 171 G CA 0.083 44.800 45.100 -0.637 0.000 0.751 171 G HN 0.864 nan 8.290 nan 0.000 0.527 172 K N 2.000 122.308 120.400 -0.153 0.000 2.600 172 K HA 0.385 4.705 4.320 0.001 0.000 0.280 172 K C 0.317 176.885 176.600 -0.053 0.000 0.971 172 K CA 1.361 57.614 56.287 -0.057 0.000 1.053 172 K CB 0.050 32.563 32.500 0.023 0.000 0.856 172 K HN 0.897 nan 8.250 nan 0.000 0.495 173 K N 5.586 125.965 120.400 -0.034 0.000 2.339 173 K HA 0.378 4.698 4.320 0.001 0.000 0.264 173 K C -0.529 176.069 176.600 -0.004 0.000 0.986 173 K CA -0.521 55.755 56.287 -0.018 0.000 0.866 173 K CB 0.427 32.913 32.500 -0.023 0.000 1.103 173 K HN 0.599 nan 8.250 nan 0.000 0.441 174 I N 3.056 123.641 120.570 0.025 0.000 2.404 174 I HA 0.389 4.560 4.170 0.001 0.000 0.293 174 I C -0.317 175.835 176.117 0.058 0.000 0.992 174 I CA -1.104 60.215 61.300 0.032 0.000 1.149 174 I CB 1.863 39.911 38.000 0.080 0.000 1.315 174 I HN 0.505 nan 8.210 nan 0.000 0.446 175 L N 6.354 127.590 121.223 0.022 0.000 2.255 175 L HA 0.379 4.720 4.340 0.001 0.000 0.289 175 L C -0.703 176.200 176.870 0.055 0.000 1.046 175 L CA -0.295 54.570 54.840 0.043 0.000 0.816 175 L CB 0.753 42.809 42.059 -0.005 0.000 1.197 175 L HN 0.475 nan 8.230 nan 0.000 0.427 176 F N 4.929 124.883 119.950 0.007 0.000 2.361 176 F HA 0.409 4.937 4.527 0.001 0.000 0.364 176 F C 0.241 176.046 175.800 0.009 0.000 1.120 176 F CA -0.789 57.220 58.000 0.014 0.000 1.102 176 F CB 0.748 39.778 39.000 0.050 0.000 1.183 176 F HN 0.242 nan 8.300 nan 0.000 0.476 177 I N 8.194 128.744 120.570 -0.034 0.000 2.363 177 I HA 0.189 4.360 4.170 0.001 0.000 0.292 177 I C -0.182 176.012 176.117 0.129 0.000 1.075 177 I CA -0.105 61.213 61.300 0.030 0.000 1.333 177 I CB 0.300 38.259 38.000 -0.068 0.000 1.415 177 I HN 0.475 nan 8.210 nan 0.000 0.502 178 I N 7.986 128.668 120.570 0.186 0.000 2.493 178 I HA 0.305 4.475 4.170 0.001 0.000 0.279 178 I C -2.093 174.075 176.117 0.086 0.000 1.045 178 I CA -1.619 59.785 61.300 0.172 0.000 1.106 178 I CB 1.412 39.537 38.000 0.208 0.000 1.216 178 I HN 0.289 nan 8.210 nan 0.000 0.459 193 Q N 1.131 120.928 119.800 -0.005 0.000 2.245 193 Q HA 0.206 4.546 4.340 0.001 0.000 0.201 193 Q C 2.214 178.214 176.000 0.000 0.000 0.955 193 Q CA 2.302 58.111 55.803 0.011 0.000 0.870 193 Q CB -0.372 28.383 28.738 0.027 0.000 0.945 193 Q HN 0.645 nan 8.270 nan 0.000 0.461 194 G N 0.674 109.460 108.800 -0.023 0.000 2.432 194 G HA2 -0.303 3.657 3.960 0.001 0.000 0.219 194 G HA3 -0.303 3.657 3.960 0.001 0.000 0.219 194 G C 1.225 176.056 174.900 -0.114 0.000 1.135 194 G CA 0.935 46.002 45.100 -0.054 0.000 0.767 194 G HN 0.587 nan 8.290 nan 0.000 0.550 195 Q N 0.209 119.942 119.800 -0.111 0.000 2.172 195 Q HA 0.018 4.359 4.340 0.001 0.000 0.200 195 Q C 2.420 178.322 176.000 -0.165 0.000 0.964 195 Q CA 1.846 57.557 55.803 -0.152 0.000 0.855 195 Q CB -0.527 28.144 28.738 -0.112 0.000 0.918 195 Q HN 0.423 nan 8.270 nan 0.000 0.444 196 K N 1.484 121.817 120.400 -0.112 0.000 2.057 196 K HA 0.036 4.356 4.320 0.001 0.000 0.207 196 K C 2.245 178.728 176.600 -0.195 0.000 1.049 196 K CA 1.611 57.816 56.287 -0.138 0.000 0.931 196 K CB -1.201 31.293 32.500 -0.010 0.000 0.714 196 K HN 0.509 nan 8.250 nan 0.000 0.440 197 A N 1.071 123.863 122.820 -0.045 0.000 1.877 197 A HA -0.006 4.315 4.320 0.001 0.000 0.216 197 A C 2.474 179.874 177.584 -0.307 0.000 1.186 197 A CA 1.560 53.574 52.037 -0.037 0.000 0.620 197 A CB -0.414 18.575 19.000 -0.017 0.000 0.822 197 A HN 0.443 nan 8.150 nan 0.000 0.443 198 L N -0.784 120.238 121.223 -0.335 0.000 2.081 198 L HA -0.265 4.076 4.340 0.001 0.000 0.212 198 L C 3.096 179.847 176.870 -0.198 0.000 1.080 198 L CA 1.200 55.784 54.840 -0.427 0.000 0.754 198 L CB -0.695 40.960 42.059 -0.674 0.000 0.893 198 L HN 0.483 nan 8.230 nan 0.000 0.433 199 A N -0.790 121.872 122.820 -0.265 0.000 1.902 199 A HA -0.224 4.096 4.320 0.001 0.000 0.217 199 A C 2.080 179.419 177.584 -0.408 0.000 1.181 199 A CA 1.432 53.262 52.037 -0.344 0.000 0.623 199 A CB -0.708 18.063 19.000 -0.381 0.000 0.818 199 A HN 0.433 nan 8.150 nan 0.000 0.443 200 H N -0.568 118.451 119.070 -0.085 0.000 2.389 200 H HA -0.065 4.491 4.556 0.001 0.000 0.299 200 H C 2.321 177.684 175.328 0.059 0.000 1.081 200 H CA 1.652 57.755 56.048 0.091 0.000 1.345 200 H CB -0.683 29.229 29.762 0.250 0.000 1.393 200 H HN 0.302 nan 8.280 nan 0.000 0.520 201 V N 0.844 120.756 119.914 -0.004 0.000 2.295 201 V HA -0.284 3.837 4.120 0.001 0.000 0.246 201 V C 2.291 178.474 176.094 0.149 0.000 1.049 201 V CA 1.823 64.141 62.300 0.031 0.000 1.024 201 V CB -0.883 30.919 31.823 -0.036 0.000 0.648 201 V HN 0.318 nan 8.190 nan 0.000 0.447 202 Y N 0.877 121.209 120.300 0.053 0.000 2.165 202 Y HA -0.298 4.253 4.550 0.001 0.000 0.286 202 Y C 2.569 178.454 175.900 -0.026 0.000 1.155 202 Y CA 2.221 60.314 58.100 -0.013 0.000 1.164 202 Y CB -0.448 37.990 38.460 -0.038 0.000 0.978 202 Y HN 0.429 nan 8.280 nan 0.000 0.513 203 H N -1.259 117.896 119.070 0.142 0.000 2.353 203 H HA -0.087 4.470 4.556 0.001 0.000 0.300 203 H C 2.331 177.654 175.328 -0.009 0.000 1.090 203 H CA 0.742 56.801 56.048 0.018 0.000 1.327 203 H CB -0.186 29.632 29.762 0.094 0.000 1.383 203 H HN 0.445 nan 8.280 nan 0.000 0.508 204 A N 1.106 124.047 122.820 0.202 0.000 1.902 204 A HA -0.143 4.177 4.320 0.001 0.000 0.217 204 A C 2.336 179.971 177.584 0.085 0.000 1.181 204 A CA 1.252 53.395 52.037 0.177 0.000 0.623 204 A CB -0.760 18.388 19.000 0.247 0.000 0.818 204 A HN 0.286 nan 8.150 nan 0.000 0.443 205 L N -0.814 120.416 121.223 0.012 0.000 2.046 205 L HA -0.204 4.136 4.340 0.001 0.000 0.208 205 L C 3.081 179.904 176.870 -0.078 0.000 1.077 205 L CA 1.129 55.945 54.840 -0.040 0.000 0.747 205 L CB -0.594 41.376 42.059 -0.149 0.000 0.896 205 L HN 0.433 nan 8.230 nan 0.000 0.432 206 A N -0.096 122.600 122.820 -0.206 0.000 1.972 206 A HA -0.129 4.191 4.320 0.001 0.000 0.219 206 A C 2.136 179.703 177.584 -0.029 0.000 1.169 206 A CA 1.292 53.224 52.037 -0.174 0.000 0.635 206 A CB -0.624 18.212 19.000 -0.274 0.000 0.810 206 A HN 0.408 nan 8.150 nan 0.000 0.446 207 L N -1.349 119.871 121.223 -0.007 0.000 2.599 207 L HA 0.172 4.513 4.340 0.001 0.000 0.230 207 L C 1.574 178.493 176.870 0.083 0.000 1.141 207 L CA 0.589 55.446 54.840 0.028 0.000 0.877 207 L CB -0.077 41.993 42.059 0.018 0.000 1.009 207 L HN 0.593 nan 8.230 nan 0.000 0.447 208 G N -0.506 108.359 108.800 0.108 0.000 2.148 208 G HA2 -0.174 3.787 3.960 0.001 0.000 0.203 208 G HA3 -0.174 3.787 3.960 0.001 0.000 0.203 208 G C 0.218 175.131 174.900 0.023 0.000 0.993 208 G CA -0.136 45.055 45.100 0.151 0.000 0.661 208 G HN 0.445 nan 8.290 nan 0.000 0.518 209 A N -0.149 122.703 122.820 0.053 0.000 2.279 209 A HA 0.683 5.004 4.320 0.001 0.000 0.303 209 A C -0.074 177.543 177.584 0.054 0.000 1.108 209 A CA -0.304 51.745 52.037 0.021 0.000 0.830 209 A CB 0.709 19.760 19.000 0.084 0.000 1.106 209 A HN 0.194 nan 8.150 nan 0.000 0.493 210 D N 0.242 120.657 120.400 0.026 0.000 2.175 210 D HA 0.512 5.153 4.640 0.001 0.000 0.248 210 D C -0.887 175.452 176.300 0.066 0.000 1.047 210 D CA 0.102 54.139 54.000 0.062 0.000 0.883 210 D CB 1.840 42.665 40.800 0.041 0.000 1.180 210 D HN 0.147 nan 8.370 nan 0.000 0.438 211 V N 1.441 121.403 119.914 0.080 0.000 2.686 211 V HA 0.238 4.359 4.120 0.001 0.000 0.306 211 V C -0.235 175.918 176.094 0.099 0.000 1.065 211 V CA -0.809 61.553 62.300 0.104 0.000 0.894 211 V CB 2.263 34.167 31.823 0.136 0.000 1.004 211 V HN 0.451 nan 8.190 nan 0.000 0.424 212 E N 4.321 124.582 120.200 0.102 0.000 2.145 212 E HA 0.548 4.899 4.350 0.001 0.000 0.270 212 E C -1.129 175.543 176.600 0.121 0.000 0.906 212 E CA -0.626 55.829 56.400 0.092 0.000 0.761 212 E CB 1.343 31.082 29.700 0.065 0.000 1.116 212 E HN 0.657 nan 8.360 nan 0.000 0.408 213 I N 5.533 126.172 120.570 0.115 0.000 2.312 213 I HA 0.337 4.507 4.170 0.001 0.000 0.291 213 I C 0.349 176.525 176.117 0.098 0.000 1.031 213 I CA -0.202 61.177 61.300 0.131 0.000 1.293 213 I CB 0.549 38.604 38.000 0.093 0.000 1.403 213 I HN 0.395 nan 8.210 nan 0.000 0.484 214 R N 6.467 127.028 120.500 0.102 0.000 2.869 214 R HA 0.463 4.804 4.340 0.001 0.000 0.263 214 R C -2.330 174.005 176.300 0.059 0.000 1.066 214 R CA -1.562 54.577 56.100 0.065 0.000 0.960 214 R CB 1.083 31.410 30.300 0.046 0.000 1.221 214 R HN 0.179 nan 8.270 nan 0.000 0.474 215 P HA 0.064 nan 4.420 nan 0.000 0.259 215 P C -0.998 176.305 177.300 0.005 0.000 1.233 215 P CA 0.374 63.488 63.100 0.025 0.000 0.827 215 P CB 0.370 32.083 31.700 0.020 0.000 1.154 216 N N -2.075 116.625 118.700 0.001 0.000 2.484 216 N HA 0.080 4.820 4.740 0.001 0.000 0.269 216 N C 0.414 175.909 175.510 -0.025 0.000 1.237 216 N CA -0.654 52.384 53.050 -0.019 0.000 0.838 216 N CB 1.204 39.680 38.487 -0.017 0.000 1.593 216 N HN -0.400 nan 8.380 nan 0.000 0.485 217 V N 0.594 120.477 119.914 -0.052 0.000 2.407 217 V HA -0.131 3.990 4.120 0.001 0.000 0.248 217 V C 1.725 177.795 176.094 -0.040 0.000 1.055 217 V CA 2.163 64.427 62.300 -0.060 0.000 1.049 217 V CB -1.586 30.175 31.823 -0.103 0.000 0.662 217 V HN 1.090 nan 8.190 nan 0.000 0.455 218 A N -1.156 121.637 122.820 -0.044 0.000 2.799 218 A HA -0.353 3.967 4.320 0.001 0.000 0.287 218 A C 0.677 178.316 177.584 0.093 0.000 1.484 218 A CA 1.420 53.468 52.037 0.018 0.000 0.813 218 A CB -2.392 16.629 19.000 0.034 0.000 1.009 218 A HN 1.144 nan 8.150 nan 0.000 0.545 219 H N -3.786 115.277 119.070 -0.012 0.000 3.047 219 H HA -0.172 4.385 4.556 0.001 0.000 0.263 219 H C 0.319 175.640 175.328 -0.012 0.000 1.168 219 H CA 1.109 57.150 56.048 -0.013 0.000 1.152 219 H CB -1.442 28.314 29.762 -0.010 0.000 1.278 219 H HN 0.708 nan 8.280 nan 0.000 0.339 220 L N 1.184 122.447 121.223 0.067 0.000 2.426 220 L HA 0.289 4.629 4.340 0.001 0.000 0.271 220 L C 1.312 178.196 176.870 0.024 0.000 1.169 220 L CA 0.572 55.437 54.840 0.043 0.000 0.836 220 L CB 0.322 42.396 42.059 0.025 0.000 1.112 220 L HN 0.472 nan 8.230 nan 0.000 0.465 221 E N 1.911 122.123 120.200 0.021 0.000 2.442 221 E HA 0.202 4.553 4.350 0.001 0.000 0.262 221 E C -0.412 176.185 176.600 -0.005 0.000 1.004 221 E CA -0.037 56.367 56.400 0.008 0.000 0.928 221 E CB 1.089 30.792 29.700 0.005 0.000 0.937 221 E HN 0.712 nan 8.360 nan 0.000 0.446 222 c N 2.050 120.641 118.600 -0.016 0.000 2.985 222 c HA 0.505 5.075 4.570 0.001 0.000 0.332 222 c C 0.253 174.320 174.090 -0.038 0.000 1.164 222 c CA -0.510 55.801 56.329 -0.029 0.000 1.347 222 c CB 1.387 43.871 42.510 -0.042 0.000 1.764 222 c HN 0.907 nan 8.230 nan 0.000 0.489 223 D N 1.452 121.826 120.400 -0.043 0.000 2.277 223 D HA 0.231 4.871 4.640 0.001 0.000 0.209 223 D C -0.114 176.137 176.300 -0.082 0.000 0.970 223 D CA 0.902 54.873 54.000 -0.048 0.000 0.874 223 D CB 0.573 41.353 40.800 -0.035 0.000 0.982 223 D HN 0.400 nan 8.370 nan 0.000 0.504 224 L N 0.945 122.104 121.223 -0.107 0.000 2.643 224 L HA 0.369 4.710 4.340 0.001 0.000 0.257 224 L C -1.634 175.127 176.870 -0.181 0.000 0.922 224 L CA -0.369 54.356 54.840 -0.191 0.000 0.909 224 L CB 2.232 44.127 42.059 -0.273 0.000 1.424 224 L HN -0.206 nan 8.230 nan 0.000 0.422 225 I N 4.449 124.884 120.570 -0.225 0.000 2.404 225 I HA 0.459 4.630 4.170 0.001 0.000 0.293 225 I C -0.599 175.343 176.117 -0.291 0.000 0.992 225 I CA -0.609 60.566 61.300 -0.207 0.000 1.149 225 I CB 2.209 40.104 38.000 -0.175 0.000 1.315 225 I HN 0.377 nan 8.210 nan 0.000 0.446 226 L N 5.858 126.883 121.223 -0.330 0.000 2.341 226 L HA 0.600 4.941 4.340 0.001 0.000 0.278 226 L C -0.156 176.250 176.870 -0.775 0.000 1.005 226 L CA -0.235 54.299 54.840 -0.510 0.000 0.818 226 L CB 2.119 43.896 42.059 -0.470 0.000 1.259 226 L HN 0.681 nan 8.230 nan 0.000 0.418 227 T N -0.046 114.148 114.554 -0.601 0.000 2.906 227 T HA 0.378 4.728 4.350 0.001 0.000 0.295 227 T C 0.785 175.271 174.700 -0.357 0.000 1.075 227 T CA -0.947 60.842 62.100 -0.518 0.000 1.005 227 T CB 1.591 70.297 68.868 -0.270 0.000 1.136 227 T HN 0.400 nan 8.240 nan 0.000 0.498 228 M N 0.701 120.191 119.600 -0.184 0.000 2.492 228 M HA 0.138 4.619 4.480 0.001 0.000 0.262 228 M C -0.170 176.105 176.300 -0.042 0.000 1.090 228 M CA 1.053 56.338 55.300 -0.025 0.000 1.110 228 M CB -1.332 31.328 32.600 0.100 0.000 1.407 228 M HN 0.893 nan 8.290 nan 0.000 0.470 229 D N -1.122 119.234 120.400 -0.073 0.000 4.244 229 D HA -0.008 4.633 4.640 0.001 0.000 0.116 229 D C 0.526 176.797 176.300 -0.048 0.000 0.474 229 D CA 0.436 54.397 54.000 -0.064 0.000 0.643 229 D CB -1.058 39.716 40.800 -0.043 0.000 1.553 229 D HN 0.389 nan 8.370 nan 0.000 0.183 237 N N -0.547 118.110 118.700 -0.072 0.000 3.493 237 N HA 0.459 5.199 4.740 0.001 0.000 0.143 237 N C 0.378 175.853 175.510 -0.057 0.000 1.104 237 N CA 0.379 53.397 53.050 -0.054 0.000 2.174 237 N CB -0.518 37.949 38.487 -0.034 0.000 1.577 237 N HN 0.409 nan 8.380 nan 0.000 0.716 238 c N -0.601 117.954 118.600 -0.076 0.000 3.003 238 c HA 0.534 5.104 4.570 0.001 0.000 0.499 238 c C -1.266 172.764 174.090 -0.101 0.000 1.327 238 c CA 1.144 57.421 56.329 -0.087 0.000 2.544 238 c CB 0.661 43.108 42.510 -0.106 0.000 3.143 238 c HN 0.767 nan 8.230 nan 0.000 0.510 239 P HA 0.535 nan 4.420 nan 0.000 0.349 239 P C -1.079 176.110 177.300 -0.186 0.000 1.263 239 P CA 0.124 63.145 63.100 -0.132 0.000 0.783 239 P CB 0.702 32.335 31.700 -0.111 0.000 1.657 240 V N -0.905 118.901 119.914 -0.179 0.000 2.837 240 V HA 0.626 4.746 4.120 0.001 0.000 0.310 240 V C 0.349 176.291 176.094 -0.253 0.000 1.059 240 V CA -0.518 61.655 62.300 -0.211 0.000 1.004 240 V CB 1.567 33.292 31.823 -0.163 0.000 1.045 240 V HN 0.399 nan 8.190 nan 0.000 0.465 241 V N 1.503 121.244 119.914 -0.289 0.000 3.225 241 V HA 0.443 4.564 4.120 0.001 0.000 0.293 241 V C -1.796 174.172 176.094 -0.211 0.000 1.405 241 V CA -0.666 61.464 62.300 -0.284 0.000 1.038 241 V CB 2.690 34.172 31.823 -0.569 0.000 1.123 241 V HN 1.139 nan 8.190 nan 0.000 0.447 242 D N 4.029 124.372 120.400 -0.093 0.000 2.440 242 D HA 0.596 5.237 4.640 0.001 0.000 0.258 242 D C -2.284 174.015 176.300 -0.001 0.000 1.092 242 D CA -1.852 52.102 54.000 -0.078 0.000 1.016 242 D CB 1.017 41.787 40.800 -0.050 0.000 1.141 242 D HN 0.262 nan 8.370 nan 0.000 0.552 243 P HA -0.126 nan 4.420 nan 0.000 0.221 243 P C 0.933 178.256 177.300 0.038 0.000 1.145 243 P CA 0.940 63.946 63.100 -0.156 0.000 0.795 243 P CB 0.131 31.418 31.700 -0.688 0.000 0.775 244 E N -1.519 118.722 120.200 0.067 0.000 2.160 244 E HA -0.204 4.147 4.350 0.001 0.000 0.195 244 E C 1.744 178.425 176.600 0.135 0.000 0.991 244 E CA 0.962 57.422 56.400 0.099 0.000 0.810 244 E CB -0.961 28.785 29.700 0.078 0.000 0.742 244 E HN 0.424 nan 8.360 nan 0.000 0.466 245 W N 1.415 122.708 121.300 -0.011 0.000 2.338 245 W HA -0.261 4.399 4.660 0.001 0.000 0.304 245 W C 2.337 178.864 176.519 0.014 0.000 1.212 245 W CA 1.910 59.252 57.345 -0.004 0.000 1.264 245 W CB -0.362 29.087 29.460 -0.019 0.000 1.142 245 W HN -0.138 nan 8.180 nan 0.000 0.512 246 I N -0.197 120.525 120.570 0.254 0.000 2.208 246 I HA -0.304 3.867 4.170 0.001 0.000 0.245 246 I C 2.154 178.230 176.117 -0.069 0.000 1.097 246 I CA 1.528 62.890 61.300 0.103 0.000 1.363 246 I CB -1.702 36.477 38.000 0.297 0.000 1.051 246 I HN 0.099 nan 8.210 nan 0.000 0.413 247 V N -0.212 119.702 119.914 -0.000 0.000 2.358 247 V HA -0.210 3.911 4.120 0.001 0.000 0.246 247 V C 2.580 178.612 176.094 -0.104 0.000 1.047 247 V CA 1.734 64.019 62.300 -0.026 0.000 1.035 247 V CB -0.877 30.979 31.823 0.055 0.000 0.658 247 V HN 0.483 nan 8.190 nan 0.000 0.452 248 E N -0.107 120.006 120.200 -0.145 0.000 2.058 248 E HA -0.246 4.105 4.350 0.001 0.000 0.194 248 E C 2.347 178.770 176.600 -0.295 0.000 0.997 248 E CA 1.906 58.181 56.400 -0.208 0.000 0.801 248 E CB -0.665 28.899 29.700 -0.226 0.000 0.746 248 E HN 0.642 nan 8.360 nan 0.000 0.450 249 C N 0.840 119.869 119.300 -0.453 0.000 2.413 249 C HA -0.120 4.340 4.460 0.001 0.000 0.276 249 C C 2.903 177.742 174.990 -0.251 0.000 1.248 249 C CA 0.432 59.190 59.018 -0.433 0.000 1.742 249 C CB -1.203 26.162 27.740 -0.626 0.000 2.017 249 C HN 0.356 nan 8.230 nan 0.000 0.481 250 L N 0.136 121.236 121.223 -0.205 0.000 2.027 250 L HA -0.137 4.204 4.340 0.001 0.000 0.206 250 L C 2.770 179.562 176.870 -0.130 0.000 1.074 250 L CA 1.289 56.034 54.840 -0.159 0.000 0.745 250 L CB -0.619 41.343 42.059 -0.162 0.000 0.898 250 L HN 0.230 nan 8.230 nan 0.000 0.433 251 I N -0.724 119.772 120.570 -0.124 0.000 2.394 251 I HA -0.164 4.006 4.170 0.001 0.000 0.251 251 I C 2.553 178.593 176.117 -0.128 0.000 1.136 251 I CA 1.375 62.608 61.300 -0.111 0.000 1.425 251 I CB -0.769 37.158 38.000 -0.121 0.000 1.079 251 I HN 0.541 nan 8.210 nan 0.000 0.425 252 S N -1.843 113.768 115.700 -0.148 0.000 2.540 252 S HA 0.016 4.487 4.470 0.001 0.000 0.218 252 S C 0.920 175.446 174.600 -0.122 0.000 0.977 252 S CA -0.193 57.924 58.200 -0.139 0.000 0.918 252 S CB -0.120 62.988 63.200 -0.153 0.000 0.806 252 S HN 0.537 nan 8.310 nan 0.000 0.496 253 Q N 1.559 121.285 119.800 -0.125 0.000 2.423 253 Q HA -0.155 4.185 4.340 0.001 0.000 0.332 253 Q C -0.101 175.840 176.000 -0.098 0.000 1.355 253 Q CA 1.212 56.952 55.803 -0.105 0.000 0.947 253 Q CB -2.442 26.245 28.738 -0.084 0.000 1.189 253 Q HN 0.978 nan 8.270 nan 0.000 0.418 254 S N -1.980 113.644 115.700 -0.125 0.000 2.638 254 S HA 0.552 5.023 4.470 0.001 0.000 0.274 254 S C -0.995 173.522 174.600 -0.137 0.000 1.157 254 S CA -1.095 57.042 58.200 -0.103 0.000 0.826 254 S CB 2.492 65.637 63.200 -0.091 0.000 1.139 254 S HN 0.047 nan 8.310 nan 0.000 0.474 255 D N 0.957 121.315 120.400 -0.069 0.000 2.411 255 D HA 0.289 4.929 4.640 0.001 0.000 0.225 255 D C 1.139 177.433 176.300 -0.010 0.000 1.156 255 D CA -0.868 53.115 54.000 -0.028 0.000 0.874 255 D CB 0.351 41.200 40.800 0.082 0.000 1.034 255 D HN 0.635 nan 8.370 nan 0.000 0.502 256 I N 1.433 121.934 120.570 -0.116 0.000 2.761 256 I HA -0.064 4.106 4.170 0.001 0.000 0.261 256 I C 1.709 177.924 176.117 0.163 0.000 1.198 256 I CA 0.549 61.820 61.300 -0.050 0.000 1.482 256 I CB -0.186 37.690 38.000 -0.206 0.000 1.100 256 I HN 0.236 nan 8.210 nan 0.000 0.445 257 S N 1.307 117.252 115.700 0.408 0.000 2.440 257 S HA -0.143 4.328 4.470 0.001 0.000 0.238 257 S C 1.433 176.130 174.600 0.162 0.000 1.010 257 S CA 0.846 59.255 58.200 0.349 0.000 0.972 257 S CB -1.820 61.583 63.200 0.339 0.000 0.774 257 S HN 0.759 nan 8.310 nan 0.000 0.501 258 T N 0.000 114.629 114.554 0.126 0.000 3.816 258 T HA 0.000 4.350 4.350 0.001 0.000 0.228 258 T CA 0.000 62.141 62.100 0.069 0.000 1.349 258 T CB 0.000 68.896 68.868 0.046 0.000 0.612 258 T HN 0.000 nan 8.240 nan 0.000 0.658