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 2bgj_1_C DATA FIRST_RESID 16 DATA SEQUENCE PDAQTVTSVR HWTDTLFSFR VTRPQTLRFR SGEFVMIGLL DDNGKPIMRA DATA SEQUENCE YSIASPAWDE ELEFYSIKVP DGPLTSRLQH IKVGEQIILR PKPVGTLVID DATA SEQUENCE ALLPGKRLWF LATGTGIAPF ASLMREPEAY EKFDEVIMMH ACRTVAELEY DATA SEQUENCE GRQLVEALQE DPLIGELVEG KLKYYPTTTR EEFHHMGRIT DNLASGKVFE DATA SEQUENCE DLGIAPMNPE TDRAMVCGSL AFNVDVMKVL ESYGLREGAN SEPREFVVEK DATA SEQUENCE AFVGEGI 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.298 177.300 -0.003 0.000 1.155 16 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 16 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 17 D N 0.386 120.788 120.400 0.002 0.000 2.782 17 D HA -0.185 4.459 4.640 0.007 0.000 0.231 17 D C 0.493 176.796 176.300 0.005 0.000 1.163 17 D CA 1.633 55.636 54.000 0.005 0.000 0.680 17 D CB -0.860 39.943 40.800 0.005 0.000 1.062 17 D HN 0.746 nan 8.370 nan 0.000 0.425 18 A N 0.279 123.101 122.820 0.002 0.000 2.511 18 A HA 0.245 4.569 4.320 0.007 0.000 0.242 18 A C 0.750 178.342 177.584 0.013 0.000 1.069 18 A CA 0.334 52.371 52.037 0.000 0.000 0.763 18 A CB 0.709 19.708 19.000 -0.003 0.000 1.001 18 A HN 0.101 nan 8.150 nan 0.000 0.498 19 Q N 0.521 120.331 119.800 0.017 0.000 2.484 19 Q HA 0.535 4.879 4.340 0.007 0.000 0.285 19 Q C -0.971 175.051 176.000 0.037 0.000 1.097 19 Q CA -0.502 55.324 55.803 0.038 0.000 0.802 19 Q CB 1.980 30.758 28.738 0.066 0.000 1.444 19 Q HN 0.677 nan 8.270 nan 0.000 0.429 20 T N 0.501 115.085 114.554 0.049 0.000 2.794 20 T HA 0.376 4.730 4.350 0.007 0.000 0.280 20 T C 0.060 174.803 174.700 0.071 0.000 0.987 20 T CA -0.491 61.635 62.100 0.044 0.000 0.993 20 T CB 1.113 70.003 68.868 0.036 0.000 0.939 20 T HN 0.238 nan 8.240 nan 0.000 0.449 21 V N 4.394 124.343 119.914 0.058 0.000 2.529 21 V HA 0.110 4.234 4.120 0.007 0.000 0.292 21 V C 1.695 177.845 176.094 0.092 0.000 1.028 21 V CA 0.529 62.885 62.300 0.093 0.000 1.074 21 V CB 0.474 32.318 31.823 0.035 0.000 0.958 21 V HN 1.189 nan 8.190 nan 0.000 0.481 22 T N -0.268 114.360 114.554 0.122 0.000 3.000 22 T HA 0.233 4.587 4.350 0.007 0.000 0.248 22 T C 0.571 175.333 174.700 0.103 0.000 1.034 22 T CA 0.465 62.623 62.100 0.097 0.000 1.060 22 T CB 0.377 69.299 68.868 0.090 0.000 0.983 22 T HN 0.856 nan 8.240 nan 0.000 0.482 23 S N -0.183 115.600 115.700 0.138 0.000 2.565 23 S HA 0.703 5.176 4.470 0.007 0.000 0.269 23 S C -1.670 173.045 174.600 0.191 0.000 1.153 23 S CA -0.765 57.517 58.200 0.136 0.000 0.835 23 S CB 2.006 65.277 63.200 0.118 0.000 1.122 23 S HN 0.273 nan 8.310 nan 0.000 0.462 24 V N 1.115 121.127 119.914 0.164 0.000 2.925 24 V HA 0.901 5.025 4.120 0.007 0.000 0.311 24 V C -0.722 175.445 176.094 0.121 0.000 1.104 24 V CA -0.705 61.710 62.300 0.192 0.000 0.954 24 V CB 2.127 34.047 31.823 0.162 0.000 1.022 24 V HN 1.073 nan 8.190 nan 0.000 0.427 25 R N 1.634 122.178 120.500 0.073 0.000 2.510 25 R HA 0.462 4.806 4.340 0.007 0.000 0.287 25 R C -1.262 174.865 176.300 -0.288 0.000 1.084 25 R CA -0.328 55.704 56.100 -0.113 0.000 0.934 25 R CB 0.908 31.146 30.300 -0.104 0.000 1.201 25 R HN 0.877 nan 8.270 nan 0.000 0.431 26 H N 3.265 122.174 119.070 -0.268 0.000 2.489 26 H HA 0.147 4.707 4.556 0.007 0.000 0.322 26 H C -0.090 175.007 175.328 -0.384 0.000 1.091 26 H CA 0.015 55.969 56.048 -0.156 0.000 1.291 26 H CB 1.218 30.943 29.762 -0.062 0.000 1.436 26 H HN 0.667 nan 8.280 nan 0.000 0.480 27 W N 1.416 122.879 121.300 0.272 0.000 2.728 27 W HA -0.016 4.648 4.660 0.006 0.000 0.270 27 W C 0.928 177.556 176.519 0.181 0.000 1.150 27 W CA 0.557 58.038 57.345 0.227 0.000 1.518 27 W CB 0.550 30.169 29.460 0.264 0.000 1.069 27 W HN 0.514 nan 8.180 nan 0.000 0.590 28 T N -3.144 111.629 114.554 0.366 0.000 2.681 28 T HA 0.118 4.472 4.350 0.007 0.000 0.296 28 T C 0.244 175.055 174.700 0.185 0.000 1.157 28 T CA -0.145 62.091 62.100 0.226 0.000 1.025 28 T CB 1.430 70.412 68.868 0.189 0.000 1.441 28 T HN 0.056 nan 8.240 nan 0.000 0.504 29 D N 0.052 120.521 120.400 0.115 0.000 2.371 29 D HA -0.006 4.638 4.640 0.007 0.000 0.234 29 D C 1.278 177.624 176.300 0.076 0.000 1.049 29 D CA 0.983 55.031 54.000 0.080 0.000 0.907 29 D CB -0.416 40.408 40.800 0.041 0.000 0.891 29 D HN 0.768 nan 8.370 nan 0.000 0.531 30 T N -2.735 111.877 114.554 0.097 0.000 3.144 30 T HA 0.376 4.730 4.350 0.007 0.000 0.290 30 T C 0.318 175.079 174.700 0.101 0.000 0.966 30 T CA -0.543 61.600 62.100 0.071 0.000 0.907 30 T CB -0.039 68.838 68.868 0.014 0.000 1.152 30 T HN 0.043 nan 8.240 nan 0.000 0.532 31 L N 2.239 123.579 121.223 0.195 0.000 2.470 31 L HA 0.787 5.131 4.340 0.007 0.000 0.268 31 L C -1.458 175.659 176.870 0.411 0.000 0.964 31 L CA -1.321 53.632 54.840 0.187 0.000 0.839 31 L CB 2.220 44.373 42.059 0.157 0.000 1.276 31 L HN 0.379 nan 8.230 nan 0.000 0.403 32 F N 0.717 120.711 119.950 0.074 0.000 2.631 32 F HA 0.857 5.388 4.527 0.006 0.000 0.308 32 F C -0.596 175.329 175.800 0.207 0.000 1.097 32 F CA -0.987 57.063 58.000 0.084 0.000 0.952 32 F CB 1.531 40.327 39.000 -0.341 0.000 1.307 32 F HN 0.346 nan 8.300 nan 0.000 0.450 33 S N 1.761 117.643 115.700 0.303 0.000 2.607 33 S HA 0.942 5.416 4.470 0.007 0.000 0.303 33 S C -1.088 173.677 174.600 0.275 0.000 1.086 33 S CA -0.602 57.683 58.200 0.142 0.000 0.995 33 S CB 2.059 65.454 63.200 0.326 0.000 1.084 33 S HN 1.197 nan 8.310 nan 0.000 0.507 34 F N -1.595 118.413 119.950 0.096 0.000 2.662 34 F HA 0.845 5.376 4.527 0.006 0.000 0.312 34 F C -0.874 175.008 175.800 0.137 0.000 1.113 34 F CA -1.387 56.695 58.000 0.136 0.000 0.951 34 F CB 1.297 40.389 39.000 0.153 0.000 1.344 34 F HN 0.603 nan 8.300 nan 0.000 0.462 35 R N 1.074 121.760 120.500 0.310 0.000 2.807 35 R HA 0.859 5.203 4.340 0.007 0.000 0.276 35 R C -1.317 175.157 176.300 0.289 0.000 0.979 35 R CA -1.193 55.019 56.100 0.188 0.000 0.928 35 R CB 2.657 33.012 30.300 0.092 0.000 1.191 35 R HN 0.815 nan 8.270 nan 0.000 0.471 36 V N -2.254 117.803 119.914 0.238 0.000 3.130 36 V HA 0.625 4.749 4.120 0.007 0.000 0.310 36 V C 0.075 176.247 176.094 0.130 0.000 1.158 36 V CA -1.001 61.429 62.300 0.217 0.000 1.029 36 V CB 1.905 33.902 31.823 0.291 0.000 1.057 36 V HN 0.916 nan 8.190 nan 0.000 0.436 37 T N 0.430 115.045 114.554 0.103 0.000 2.932 37 T HA 0.294 4.648 4.350 0.007 0.000 0.312 37 T C 0.125 174.869 174.700 0.073 0.000 1.071 37 T CA -0.270 61.875 62.100 0.075 0.000 1.128 37 T CB 0.432 69.337 68.868 0.062 0.000 0.984 37 T HN 1.001 nan 8.240 nan 0.000 0.549 38 R N 2.701 123.237 120.500 0.060 0.000 2.357 38 R HA 0.319 4.663 4.340 0.007 0.000 0.296 38 R C -2.519 173.814 176.300 0.055 0.000 1.052 38 R CA -2.090 54.044 56.100 0.057 0.000 0.988 38 R CB 0.311 30.648 30.300 0.062 0.000 1.025 38 R HN 0.480 nan 8.270 nan 0.000 0.469 39 P HA -0.038 nan 4.420 nan 0.000 0.266 39 P C 0.045 177.376 177.300 0.052 0.000 1.195 39 P CA -0.123 63.005 63.100 0.046 0.000 0.768 39 P CB 0.743 32.468 31.700 0.041 0.000 0.838 40 Q N 1.909 121.737 119.800 0.046 0.000 2.135 40 Q HA -0.138 4.206 4.340 0.007 0.000 0.204 40 Q C 1.260 177.289 176.000 0.049 0.000 0.981 40 Q CA 2.502 58.333 55.803 0.046 0.000 0.856 40 Q CB -2.002 26.759 28.738 0.037 0.000 0.902 40 Q HN 0.589 nan 8.270 nan 0.000 0.425 41 T N -1.609 112.973 114.554 0.046 0.000 3.037 41 T HA 0.176 4.530 4.350 0.007 0.000 0.251 41 T C 1.019 175.754 174.700 0.058 0.000 1.079 41 T CA -0.534 61.594 62.100 0.045 0.000 1.067 41 T CB -0.061 68.828 68.868 0.035 0.000 0.948 41 T HN 0.178 nan 8.240 nan 0.000 0.496 42 L N 3.986 125.250 121.223 0.068 0.000 2.628 42 L HA 0.211 4.555 4.340 0.007 0.000 0.274 42 L C -0.197 176.760 176.870 0.145 0.000 1.209 42 L CA 0.644 55.540 54.840 0.093 0.000 0.930 42 L CB -0.121 41.987 42.059 0.081 0.000 1.183 42 L HN 0.499 nan 8.230 nan 0.000 0.492 43 R N 5.402 125.994 120.500 0.154 0.000 2.628 43 R HA 0.770 5.114 4.340 0.007 0.000 0.288 43 R C -1.175 175.274 176.300 0.248 0.000 0.980 43 R CA -0.792 55.408 56.100 0.167 0.000 0.891 43 R CB 1.288 31.634 30.300 0.076 0.000 1.188 43 R HN 0.428 nan 8.270 nan 0.000 0.450 44 F N -1.362 118.579 119.950 -0.014 0.000 2.685 44 F HA 0.694 5.225 4.527 0.006 0.000 0.315 44 F C -1.030 174.760 175.800 -0.018 0.000 1.126 44 F CA -1.517 56.467 58.000 -0.026 0.000 0.950 44 F CB 1.683 40.657 39.000 -0.043 0.000 1.360 44 F HN 0.446 nan 8.300 nan 0.000 0.469 45 R N 1.031 121.535 120.500 0.006 0.000 2.460 45 R HA 0.543 4.887 4.340 0.007 0.000 0.303 45 R C -0.718 175.582 176.300 -0.001 0.000 0.968 45 R CA -1.060 54.984 56.100 -0.094 0.000 0.889 45 R CB 1.788 32.090 30.300 0.002 0.000 1.123 45 R HN 0.764 nan 8.270 nan 0.000 0.455 46 S N 1.197 116.828 115.700 -0.115 0.000 2.575 46 S HA 0.186 4.660 4.470 0.007 0.000 0.295 46 S C 1.231 175.865 174.600 0.057 0.000 1.267 46 S CA 1.031 59.232 58.200 0.003 0.000 1.074 46 S CB 0.776 63.953 63.200 -0.040 0.000 0.829 46 S HN 0.985 nan 8.310 nan 0.000 0.497 47 G N 2.833 111.674 108.800 0.068 0.000 2.284 47 G HA2 -0.158 3.805 3.960 0.007 0.000 0.201 47 G HA3 -0.158 3.805 3.960 0.007 0.000 0.201 47 G C -0.174 174.758 174.900 0.054 0.000 0.998 47 G CA -0.443 44.657 45.100 -0.001 0.000 0.651 47 G HN 0.614 nan 8.290 nan 0.000 0.489 48 E N 0.013 120.286 120.200 0.121 0.000 2.371 48 E HA 0.569 4.923 4.350 0.007 0.000 0.257 48 E C 0.047 176.694 176.600 0.078 0.000 1.134 48 E CA -0.154 56.288 56.400 0.069 0.000 0.919 48 E CB 0.564 30.298 29.700 0.057 0.000 1.025 48 E HN 0.543 nan 8.360 nan 0.000 0.438 49 F N -0.905 119.038 119.950 -0.011 0.000 2.579 49 F HA 0.691 5.222 4.527 0.007 0.000 0.324 49 F C -0.594 175.209 175.800 0.005 0.000 1.058 49 F CA -1.102 56.895 58.000 -0.004 0.000 0.944 49 F CB 0.721 39.722 39.000 0.002 0.000 1.245 49 F HN 0.204 nan 8.300 nan 0.000 0.477 50 V N -0.382 119.702 119.914 0.284 0.000 3.156 50 V HA 0.605 4.729 4.120 0.007 0.000 0.311 50 V C -0.763 175.481 176.094 0.250 0.000 1.208 50 V CA -1.365 61.029 62.300 0.157 0.000 1.063 50 V CB 2.069 33.932 31.823 0.067 0.000 1.098 50 V HN 0.916 nan 8.190 nan 0.000 0.452 51 M N 2.875 122.562 119.600 0.144 0.000 2.209 51 M HA 0.634 5.118 4.480 0.007 0.000 0.355 51 M C -0.498 175.814 176.300 0.021 0.000 1.171 51 M CA -0.094 55.274 55.300 0.113 0.000 1.069 51 M CB 0.995 33.649 32.600 0.090 0.000 1.622 51 M HN 0.883 nan 8.290 nan 0.000 0.459 52 I N -0.574 119.975 120.570 -0.036 0.000 3.067 52 I HA 1.114 5.288 4.170 0.007 0.000 0.312 52 I C 0.013 176.068 176.117 -0.104 0.000 1.073 52 I CA -0.643 60.563 61.300 -0.157 0.000 1.016 52 I CB 2.550 40.283 38.000 -0.444 0.000 1.227 52 I HN 0.684 nan 8.210 nan 0.000 0.456 53 G N 1.939 110.666 108.800 -0.122 0.000 2.428 53 G HA2 0.601 4.565 3.960 0.007 0.000 0.304 53 G HA3 0.601 4.565 3.960 0.007 0.000 0.304 53 G C -1.950 172.898 174.900 -0.086 0.000 1.303 53 G CA -0.855 44.196 45.100 -0.081 0.000 0.825 53 G HN 0.701 nan 8.290 nan 0.000 0.484 54 L N -0.610 120.578 121.223 -0.059 0.000 2.469 54 L HA 0.543 4.887 4.340 0.007 0.000 0.256 54 L C -0.501 176.348 176.870 -0.034 0.000 1.006 54 L CA -0.930 53.877 54.840 -0.055 0.000 0.832 54 L CB 2.356 44.377 42.059 -0.064 0.000 1.421 54 L HN 0.423 nan 8.230 nan 0.000 0.410 55 L N 1.050 122.255 121.223 -0.030 0.000 2.371 55 L HA 0.234 4.578 4.340 0.007 0.000 0.272 55 L C -0.145 176.714 176.870 -0.019 0.000 1.124 55 L CA -0.596 54.231 54.840 -0.021 0.000 0.816 55 L CB 0.718 42.765 42.059 -0.019 0.000 1.129 55 L HN 0.634 nan 8.230 nan 0.000 0.448 56 D N 0.262 120.654 120.400 -0.013 0.000 2.376 56 D HA -0.004 4.640 4.640 0.007 0.000 0.268 56 D C 0.487 176.780 176.300 -0.012 0.000 1.252 56 D CA -0.395 53.599 54.000 -0.011 0.000 1.041 56 D CB 0.443 41.239 40.800 -0.008 0.000 1.109 56 D HN 0.377 nan 8.370 nan 0.000 0.552 57 D N -1.209 119.185 120.400 -0.010 0.000 2.144 57 D HA -0.122 4.522 4.640 0.007 0.000 0.199 57 D C 1.230 177.524 176.300 -0.010 0.000 0.984 57 D CA 1.114 55.108 54.000 -0.011 0.000 0.834 57 D CB -0.478 40.316 40.800 -0.010 0.000 0.955 57 D HN 0.510 nan 8.370 nan 0.000 0.465 58 N N -0.373 118.322 118.700 -0.008 0.000 2.467 58 N HA 0.122 4.866 4.740 0.007 0.000 0.184 58 N C 1.275 176.780 175.510 -0.007 0.000 1.106 58 N CA 0.570 53.616 53.050 -0.007 0.000 0.892 58 N CB 0.589 39.072 38.487 -0.006 0.000 0.969 58 N HN 0.171 nan 8.380 nan 0.000 0.454 59 G N 0.498 109.293 108.800 -0.009 0.000 2.175 59 G HA2 -0.271 3.692 3.960 0.007 0.000 0.244 59 G HA3 -0.271 3.692 3.960 0.007 0.000 0.244 59 G C -0.073 174.822 174.900 -0.008 0.000 0.982 59 G CA -0.244 44.851 45.100 -0.009 0.000 0.641 59 G HN 0.142 nan 8.290 nan 0.000 0.527 60 K N 1.816 122.212 120.400 -0.007 0.000 2.326 60 K HA 0.490 4.814 4.320 0.007 0.000 0.275 60 K C -1.976 174.620 176.600 -0.006 0.000 1.018 60 K CA -1.676 54.608 56.287 -0.005 0.000 0.962 60 K CB 0.809 33.307 32.500 -0.003 0.000 0.953 60 K HN 0.164 nan 8.250 nan 0.000 0.475 61 P HA 0.154 nan 4.420 nan 0.000 0.275 61 P C -0.590 176.708 177.300 -0.004 0.000 1.227 61 P CA 0.010 63.106 63.100 -0.007 0.000 0.781 61 P CB 0.556 32.253 31.700 -0.005 0.000 0.906 62 I N 3.919 124.485 120.570 -0.007 0.000 2.371 62 I HA 0.261 4.435 4.170 0.007 0.000 0.282 62 I C 0.301 176.420 176.117 0.004 0.000 1.031 62 I CA -0.453 60.847 61.300 -0.000 0.000 1.180 62 I CB 0.622 38.620 38.000 -0.002 0.000 1.336 62 I HN 0.065 nan 8.210 nan 0.000 0.467 63 M N 6.087 125.695 119.600 0.014 0.000 2.300 63 M HA 0.561 5.045 4.480 0.007 0.000 0.348 63 M C -0.337 175.991 176.300 0.047 0.000 1.151 63 M CA -0.492 54.823 55.300 0.025 0.000 1.046 63 M CB 1.492 34.107 32.600 0.026 0.000 1.647 63 M HN 0.368 nan 8.290 nan 0.000 0.451 64 R N 0.967 121.515 120.500 0.080 0.000 2.651 64 R HA 0.708 5.052 4.340 0.007 0.000 0.278 64 R C -0.979 175.420 176.300 0.165 0.000 1.010 64 R CA -0.828 55.339 56.100 0.111 0.000 0.896 64 R CB 1.794 32.199 30.300 0.175 0.000 1.211 64 R HN 0.844 nan 8.270 nan 0.000 0.456 65 A N 2.314 125.174 122.820 0.066 0.000 2.462 65 A HA 0.478 4.802 4.320 0.007 0.000 0.243 65 A C -1.091 176.502 177.584 0.015 0.000 1.076 65 A CA 0.427 52.496 52.037 0.052 0.000 0.773 65 A CB 0.100 18.969 19.000 -0.218 0.000 1.010 65 A HN 0.562 nan 8.150 nan 0.000 0.493 66 Y N 0.683 121.006 120.300 0.037 0.000 2.401 66 Y HA 0.291 4.845 4.550 0.006 0.000 0.330 66 Y C 0.408 176.429 175.900 0.201 0.000 1.071 66 Y CA -0.272 57.865 58.100 0.062 0.000 1.049 66 Y CB 2.136 40.593 38.460 -0.006 0.000 1.239 66 Y HN 0.706 nan 8.280 nan 0.000 0.437 67 S N 3.971 119.785 115.700 0.189 0.000 2.560 67 S HA 0.298 4.772 4.470 0.007 0.000 0.284 67 S C 0.021 174.696 174.600 0.124 0.000 1.327 67 S CA -0.327 57.960 58.200 0.145 0.000 1.055 67 S CB 0.201 63.386 63.200 -0.026 0.000 0.868 67 S HN 0.427 nan 8.310 nan 0.000 0.506 68 I N 2.282 122.821 120.570 -0.052 0.000 2.416 68 I HA 0.152 4.326 4.170 0.007 0.000 0.288 68 I C 1.178 177.132 176.117 -0.271 0.000 1.051 68 I CA -0.244 60.836 61.300 -0.367 0.000 1.375 68 I CB 0.907 38.550 38.000 -0.595 0.000 1.407 68 I HN 0.821 nan 8.210 nan 0.000 0.516 69 A N 4.547 127.149 122.820 -0.364 0.000 2.169 69 A HA 0.045 4.369 4.320 0.007 0.000 0.212 69 A C 1.059 178.528 177.584 -0.193 0.000 1.153 69 A CA 0.340 52.253 52.037 -0.207 0.000 0.756 69 A CB -0.270 18.646 19.000 -0.139 0.000 0.813 69 A HN 0.715 nan 8.150 nan 0.000 0.471 70 S N 0.390 115.941 115.700 -0.249 0.000 2.617 70 S HA 0.620 5.094 4.470 0.007 0.000 0.283 70 S C -2.852 171.644 174.600 -0.174 0.000 1.189 70 S CA -1.784 56.270 58.200 -0.244 0.000 1.036 70 S CB 1.517 64.545 63.200 -0.287 0.000 1.014 70 S HN 0.169 nan 8.310 nan 0.000 0.522 71 P HA 0.243 nan 4.420 nan 0.000 0.274 71 P C 0.633 177.626 177.300 -0.512 0.000 1.246 71 P CA -0.387 62.469 63.100 -0.407 0.000 0.795 71 P CB 0.568 31.920 31.700 -0.580 0.000 1.006 72 A N 2.095 124.552 122.820 -0.605 0.000 2.084 72 A HA -0.157 4.167 4.320 0.007 0.000 0.221 72 A C 1.915 179.269 177.584 -0.383 0.000 1.161 72 A CA 1.398 52.871 52.037 -0.940 0.000 0.653 72 A CB -1.563 16.939 19.000 -0.831 0.000 0.802 72 A HN 0.826 nan 8.150 nan 0.000 0.457 73 W N -0.399 120.808 121.300 -0.155 0.000 2.658 73 W HA 0.124 4.788 4.660 0.006 0.000 0.263 73 W C -0.172 176.339 176.519 -0.013 0.000 1.274 73 W CA 0.220 57.524 57.345 -0.068 0.000 1.343 73 W CB -0.708 28.726 29.460 -0.045 0.000 1.106 73 W HN 0.203 nan 8.180 nan 0.000 0.615 74 D N 2.504 122.640 120.400 -0.439 0.000 2.424 74 D HA -0.032 4.611 4.640 0.007 0.000 0.244 74 D C 0.870 177.150 176.300 -0.034 0.000 1.134 74 D CA 0.426 54.213 54.000 -0.356 0.000 0.881 74 D CB 1.334 41.758 40.800 -0.625 0.000 1.191 74 D HN 0.145 nan 8.370 nan 0.000 0.445 75 E N 1.906 122.145 120.200 0.065 0.000 2.358 75 E HA -0.045 4.309 4.350 0.007 0.000 0.195 75 E C -0.021 176.608 176.600 0.048 0.000 1.010 75 E CA 0.588 57.036 56.400 0.080 0.000 0.856 75 E CB 0.437 30.198 29.700 0.102 0.000 0.795 75 E HN 0.543 nan 8.360 nan 0.000 0.504 76 E N 0.291 120.498 120.200 0.012 0.000 2.263 76 E HA 0.420 4.774 4.350 0.007 0.000 0.264 76 E C -0.784 175.777 176.600 -0.064 0.000 0.923 76 E CA -0.590 55.811 56.400 0.001 0.000 0.802 76 E CB 1.988 31.700 29.700 0.019 0.000 1.228 76 E HN -0.043 nan 8.360 nan 0.000 0.417 77 L N 1.715 122.888 121.223 -0.083 0.000 2.272 77 L HA 0.376 4.720 4.340 0.007 0.000 0.289 77 L C 0.026 176.663 176.870 -0.388 0.000 1.032 77 L CA -0.356 54.325 54.840 -0.265 0.000 0.810 77 L CB 1.068 42.977 42.059 -0.249 0.000 1.205 77 L HN 0.509 nan 8.230 nan 0.000 0.422 78 E N 2.472 122.342 120.200 -0.550 0.000 2.204 78 E HA 0.573 4.927 4.350 0.007 0.000 0.276 78 E C -1.596 174.437 176.600 -0.945 0.000 0.974 78 E CA -0.569 55.524 56.400 -0.512 0.000 0.815 78 E CB 1.215 30.751 29.700 -0.272 0.000 1.119 78 E HN 0.288 nan 8.360 nan 0.000 0.393 79 F N 2.680 122.279 119.950 -0.585 0.000 2.556 79 F HA 0.317 4.847 4.527 0.006 0.000 0.314 79 F C -1.052 174.382 175.800 -0.609 0.000 1.106 79 F CA -0.812 56.764 58.000 -0.706 0.000 0.911 79 F CB 1.375 39.605 39.000 -1.283 0.000 1.190 79 F HN 0.392 nan 8.300 nan 0.000 0.448 80 Y N 2.165 122.273 120.300 -0.319 0.000 2.328 80 Y HA 0.659 5.212 4.550 0.006 0.000 0.336 80 Y C -0.746 174.993 175.900 -0.268 0.000 0.960 80 Y CA -0.973 56.845 58.100 -0.470 0.000 1.134 80 Y CB 1.639 39.711 38.460 -0.647 0.000 1.166 80 Y HN 0.510 nan 8.280 nan 0.000 0.464 81 S N 6.662 121.950 115.700 -0.687 0.000 2.541 81 S HA 0.555 5.028 4.470 0.007 0.000 0.280 81 S C -1.125 173.186 174.600 -0.482 0.000 1.112 81 S CA -0.679 57.237 58.200 -0.474 0.000 0.925 81 S CB 0.772 63.717 63.200 -0.425 0.000 1.067 81 S HN 0.711 nan 8.310 nan 0.000 0.479 82 I N 3.467 123.873 120.570 -0.273 0.000 2.938 82 I HA 0.304 4.477 4.170 0.007 0.000 0.285 82 I C -0.230 175.935 176.117 0.080 0.000 1.182 82 I CA 0.575 61.790 61.300 -0.143 0.000 1.388 82 I CB 0.437 38.321 38.000 -0.195 0.000 1.390 82 I HN 0.639 nan 8.210 nan 0.000 0.600 83 K N 5.597 126.048 120.400 0.086 0.000 2.527 83 K HA 0.418 4.742 4.320 0.007 0.000 0.240 83 K C -1.427 175.176 176.600 0.005 0.000 0.989 83 K CA -0.622 55.727 56.287 0.104 0.000 0.985 83 K CB 1.406 33.961 32.500 0.092 0.000 1.221 83 K HN 0.313 nan 8.250 nan 0.000 0.458 84 V N 5.153 125.060 119.914 -0.013 0.000 2.385 84 V HA 0.170 4.294 4.120 0.007 0.000 0.269 84 V C -1.888 174.186 176.094 -0.033 0.000 1.043 84 V CA -1.970 60.304 62.300 -0.043 0.000 0.906 84 V CB 0.648 32.434 31.823 -0.062 0.000 0.995 84 V HN 0.592 nan 8.190 nan 0.000 0.467 85 P HA 0.119 nan 4.420 nan 0.000 0.266 85 P C -0.079 177.209 177.300 -0.020 0.000 1.215 85 P CA 0.405 63.491 63.100 -0.023 0.000 0.763 85 P CB 0.433 32.121 31.700 -0.020 0.000 0.806 86 D N 0.352 120.744 120.400 -0.013 0.000 3.077 86 D HA -0.118 4.526 4.640 0.007 0.000 0.212 86 D C 0.702 176.994 176.300 -0.013 0.000 1.125 86 D CA 1.446 55.440 54.000 -0.011 0.000 0.970 86 D CB -1.610 39.183 40.800 -0.011 0.000 1.110 86 D HN 0.610 nan 8.370 nan 0.000 0.419 87 G N 0.773 109.563 108.800 -0.016 0.000 2.355 87 G HA2 0.387 4.351 3.960 0.007 0.000 0.276 87 G HA3 0.387 4.351 3.960 0.007 0.000 0.276 87 G C -1.284 173.614 174.900 -0.004 0.000 1.198 87 G CA -0.905 44.187 45.100 -0.014 0.000 0.876 87 G HN -0.095 nan 8.290 nan 0.000 0.478 88 P HA -0.185 nan 4.420 nan 0.000 0.216 88 P C 1.911 179.214 177.300 0.005 0.000 1.157 88 P CA 0.540 63.640 63.100 0.001 0.000 0.880 88 P CB 0.284 31.985 31.700 0.002 0.000 0.791 89 L N -0.805 120.427 121.223 0.016 0.000 2.071 89 L HA -0.038 4.306 4.340 0.007 0.000 0.201 89 L C 2.202 179.086 176.870 0.024 0.000 1.076 89 L CA 2.654 57.508 54.840 0.023 0.000 0.755 89 L CB -1.827 40.267 42.059 0.057 0.000 0.915 89 L HN 0.021 nan 8.230 nan 0.000 0.445 90 T N -3.115 111.469 114.554 0.051 0.000 3.023 90 T HA -0.086 4.268 4.350 0.007 0.000 0.266 90 T C 1.987 176.675 174.700 -0.019 0.000 1.093 90 T CA 0.979 63.126 62.100 0.078 0.000 1.129 90 T CB -0.895 68.064 68.868 0.151 0.000 0.899 90 T HN 0.507 nan 8.240 nan 0.000 0.491 91 S N 2.019 117.703 115.700 -0.027 0.000 2.419 91 S HA -0.106 4.368 4.470 0.007 0.000 0.233 91 S C 2.150 176.720 174.600 -0.051 0.000 1.016 91 S CA 0.497 58.667 58.200 -0.051 0.000 0.974 91 S CB -0.410 62.783 63.200 -0.011 0.000 0.786 91 S HN 0.647 nan 8.310 nan 0.000 0.492 92 R N -0.044 120.440 120.500 -0.028 0.000 2.105 92 R HA 0.355 4.699 4.340 0.007 0.000 0.214 92 R C 2.342 178.595 176.300 -0.079 0.000 1.091 92 R CA 0.690 56.790 56.100 -0.000 0.000 1.007 92 R CB -0.631 29.666 30.300 -0.005 0.000 0.912 92 R HN 0.338 nan 8.270 nan 0.000 0.450 93 L N 2.446 123.613 121.223 -0.092 0.000 2.083 93 L HA -0.197 4.147 4.340 0.007 0.000 0.209 93 L C 2.475 179.174 176.870 -0.285 0.000 1.083 93 L CA 1.695 56.466 54.840 -0.115 0.000 0.752 93 L CB -0.369 41.686 42.059 -0.006 0.000 0.899 93 L HN 0.209 nan 8.230 nan 0.000 0.433 94 Q N -2.018 117.477 119.800 -0.509 0.000 2.368 94 Q HA -0.230 4.114 4.340 0.007 0.000 0.210 94 Q C 0.871 176.403 176.000 -0.781 0.000 0.982 94 Q CA 1.618 56.721 55.803 -1.166 0.000 0.884 94 Q CB -0.550 27.652 28.738 -0.893 0.000 0.933 94 Q HN 0.586 nan 8.270 nan 0.000 0.460 95 H N -0.258 118.634 119.070 -0.297 0.000 2.517 95 H HA 0.266 4.825 4.556 0.006 0.000 0.282 95 H C -0.054 175.181 175.328 -0.155 0.000 1.023 95 H CA -0.571 55.367 56.048 -0.184 0.000 1.169 95 H CB 0.067 29.748 29.762 -0.136 0.000 1.454 95 H HN 0.226 nan 8.280 nan 0.000 0.556 96 I N 1.845 122.340 120.570 -0.125 0.000 2.692 96 I HA 0.016 4.190 4.170 0.007 0.000 0.284 96 I C -0.005 176.079 176.117 -0.054 0.000 1.159 96 I CA 0.180 61.410 61.300 -0.117 0.000 1.423 96 I CB 0.419 38.278 38.000 -0.236 0.000 1.380 96 I HN -0.143 nan 8.210 nan 0.000 0.580 97 K N 4.482 124.863 120.400 -0.033 0.000 2.350 97 K HA 0.548 4.872 4.320 0.007 0.000 0.241 97 K C -1.221 175.383 176.600 0.006 0.000 0.994 97 K CA -0.637 55.651 56.287 0.002 0.000 0.839 97 K CB 1.781 34.281 32.500 -0.000 0.000 1.244 97 K HN 0.299 nan 8.250 nan 0.000 0.443 98 V N 2.091 122.022 119.914 0.029 0.000 2.617 98 V HA 0.181 4.305 4.120 0.007 0.000 0.304 98 V C 1.470 177.576 176.094 0.020 0.000 1.040 98 V CA 1.968 64.290 62.300 0.036 0.000 1.149 98 V CB 0.197 32.046 31.823 0.044 0.000 0.914 98 V HN 0.982 nan 8.190 nan 0.000 0.487 99 G N 3.443 112.255 108.800 0.021 0.000 2.258 99 G HA2 -0.196 3.768 3.960 0.007 0.000 0.233 99 G HA3 -0.196 3.768 3.960 0.007 0.000 0.233 99 G C 0.146 175.047 174.900 0.001 0.000 1.006 99 G CA 0.196 45.304 45.100 0.013 0.000 0.620 99 G HN 0.653 nan 8.290 nan 0.000 0.511 100 E N 0.552 120.746 120.200 -0.010 0.000 2.369 100 E HA 0.579 4.933 4.350 0.007 0.000 0.255 100 E C 0.399 176.981 176.600 -0.030 0.000 1.172 100 E CA -0.087 56.297 56.400 -0.026 0.000 0.932 100 E CB 0.470 30.145 29.700 -0.042 0.000 1.040 100 E HN 0.502 nan 8.360 nan 0.000 0.454 101 Q N 0.489 120.265 119.800 -0.039 0.000 2.416 101 Q HA 0.631 4.975 4.340 0.007 0.000 0.279 101 Q C -0.593 175.366 176.000 -0.067 0.000 1.101 101 Q CA -0.779 55.002 55.803 -0.037 0.000 0.830 101 Q CB 2.209 30.934 28.738 -0.021 0.000 1.402 101 Q HN 0.481 nan 8.270 nan 0.000 0.445 102 I N -2.458 118.073 120.570 -0.065 0.000 2.969 102 I HA 0.557 4.731 4.170 0.007 0.000 0.307 102 I C -0.885 175.195 176.117 -0.062 0.000 1.149 102 I CA -1.350 59.893 61.300 -0.095 0.000 1.008 102 I CB 1.610 39.519 38.000 -0.153 0.000 1.232 102 I HN 0.504 nan 8.210 nan 0.000 0.435 103 I N 3.978 124.507 120.570 -0.068 0.000 2.529 103 I HA 0.311 4.485 4.170 0.007 0.000 0.284 103 I C -0.540 175.544 176.117 -0.055 0.000 1.082 103 I CA -0.134 61.138 61.300 -0.046 0.000 1.406 103 I CB 1.272 39.249 38.000 -0.038 0.000 1.405 103 I HN 0.436 nan 8.210 nan 0.000 0.548 104 L N 6.756 127.963 121.223 -0.026 0.000 2.446 104 L HA 0.426 4.770 4.340 0.007 0.000 0.268 104 L C -0.417 176.455 176.870 0.004 0.000 0.975 104 L CA -0.453 54.378 54.840 -0.016 0.000 0.848 104 L CB 0.966 43.037 42.059 0.019 0.000 1.225 104 L HN 0.523 nan 8.230 nan 0.000 0.410 105 R N 5.947 126.451 120.500 0.006 0.000 2.288 105 R HA 0.276 4.620 4.340 0.007 0.000 0.330 105 R C -2.148 174.158 176.300 0.011 0.000 1.069 105 R CA -1.498 54.609 56.100 0.012 0.000 0.941 105 R CB 0.793 31.104 30.300 0.019 0.000 0.998 105 R HN 0.387 nan 8.270 nan 0.000 0.452 106 P HA 0.116 nan 4.420 nan 0.000 0.220 106 P C -0.839 176.458 177.300 -0.005 0.000 1.806 106 P CA 0.030 63.131 63.100 0.002 0.000 0.976 106 P CB -0.093 31.615 31.700 0.014 0.000 1.952 107 K N 2.561 122.948 120.400 -0.022 0.000 2.752 107 K HA 0.326 4.650 4.320 0.007 0.000 0.199 107 K C -2.657 173.887 176.600 -0.093 0.000 1.069 107 K CA -1.852 54.412 56.287 -0.038 0.000 1.033 107 K CB 1.327 33.811 32.500 -0.026 0.000 1.229 107 K HN 0.056 nan 8.250 nan 0.000 0.572 108 P HA 0.082 nan 4.420 nan 0.000 0.276 108 P C -0.438 176.726 177.300 -0.226 0.000 1.235 108 P CA -0.361 62.640 63.100 -0.165 0.000 0.772 108 P CB 1.377 33.050 31.700 -0.045 0.000 0.871 109 V N -0.522 119.109 119.914 -0.472 0.000 3.103 109 V HA 1.018 5.141 4.120 0.007 0.000 0.311 109 V C -0.087 175.662 176.094 -0.575 0.000 1.322 109 V CA -0.433 61.602 62.300 -0.442 0.000 1.063 109 V CB 1.244 32.816 31.823 -0.418 0.000 1.090 109 V HN 0.959 nan 8.190 nan 0.000 0.462 110 G N -0.694 107.945 108.800 -0.268 0.000 2.347 110 G HA2 0.354 4.318 3.960 0.007 0.000 0.477 110 G HA3 0.354 4.318 3.960 0.007 0.000 0.477 110 G C -0.119 174.823 174.900 0.069 0.000 1.349 110 G CA 0.352 45.461 45.100 0.015 0.000 1.000 110 G HN 1.714 nan 8.290 nan 0.000 0.605 111 T N -0.297 114.335 114.554 0.130 0.000 3.043 111 T HA 0.312 4.666 4.350 0.007 0.000 0.272 111 T C 1.158 175.930 174.700 0.121 0.000 0.990 111 T CA 0.124 62.287 62.100 0.105 0.000 0.897 111 T CB -0.361 68.568 68.868 0.101 0.000 1.111 111 T HN 0.474 nan 8.240 nan 0.000 0.529 112 L N 3.462 124.759 121.223 0.124 0.000 2.533 112 L HA 0.383 4.727 4.340 0.007 0.000 0.239 112 L C -0.188 176.751 176.870 0.115 0.000 1.376 112 L CA -0.521 54.396 54.840 0.129 0.000 1.240 112 L CB -0.414 41.682 42.059 0.062 0.000 1.487 112 L HN 0.177 nan 8.230 nan 0.000 0.419 113 V N -2.939 117.049 119.914 0.124 0.000 2.876 113 V HA 0.400 4.524 4.120 0.007 0.000 0.312 113 V C 1.078 177.258 176.094 0.143 0.000 1.085 113 V CA -0.787 61.581 62.300 0.114 0.000 0.945 113 V CB 2.295 34.168 31.823 0.083 0.000 1.017 113 V HN 0.253 nan 8.190 nan 0.000 0.428 114 I N 0.571 121.238 120.570 0.161 0.000 2.335 114 I HA -0.146 4.028 4.170 0.007 0.000 0.251 114 I C 1.953 178.171 176.117 0.168 0.000 1.129 114 I CA 1.705 63.131 61.300 0.209 0.000 1.402 114 I CB -0.209 37.942 38.000 0.251 0.000 1.069 114 I HN 0.766 nan 8.210 nan 0.000 0.424 115 D N 1.171 121.640 120.400 0.115 0.000 2.265 115 D HA -0.143 4.501 4.640 0.007 0.000 0.208 115 D C 1.921 178.269 176.300 0.081 0.000 0.977 115 D CA 1.346 55.396 54.000 0.083 0.000 0.871 115 D CB -0.044 40.790 40.800 0.058 0.000 0.925 115 D HN 0.396 nan 8.370 nan 0.000 0.485 116 A N -0.232 122.644 122.820 0.094 0.000 2.302 116 A HA 0.271 4.595 4.320 0.007 0.000 0.219 116 A C 0.549 178.184 177.584 0.087 0.000 1.243 116 A CA 0.033 52.117 52.037 0.079 0.000 0.856 116 A CB -0.116 18.934 19.000 0.082 0.000 0.893 116 A HN 0.121 nan 8.150 nan 0.000 0.491 117 L N -0.522 120.771 121.223 0.115 0.000 2.401 117 L HA 0.423 4.767 4.340 0.007 0.000 0.266 117 L C -0.480 176.466 176.870 0.127 0.000 0.991 117 L CA -0.793 54.127 54.840 0.133 0.000 0.818 117 L CB 2.093 44.270 42.059 0.197 0.000 1.321 117 L HN 0.075 nan 8.230 nan 0.000 0.413 118 L N 4.378 125.662 121.223 0.101 0.000 2.514 118 L HA 0.127 4.471 4.340 0.007 0.000 0.280 118 L C -1.764 175.171 176.870 0.109 0.000 1.223 118 L CA -1.327 53.562 54.840 0.081 0.000 0.864 118 L CB 0.257 42.353 42.059 0.063 0.000 1.118 118 L HN 0.319 nan 8.230 nan 0.000 0.494 119 P HA 0.154 nan 4.420 nan 0.000 0.269 119 P C -0.257 177.045 177.300 0.004 0.000 1.215 119 P CA -0.034 63.046 63.100 -0.033 0.000 0.780 119 P CB 1.114 32.759 31.700 -0.091 0.000 0.898 120 G N 1.135 109.903 108.800 -0.053 0.000 2.650 120 G HA2 0.432 4.396 3.960 0.007 0.000 0.310 120 G HA3 0.432 4.396 3.960 0.007 0.000 0.310 120 G C -0.136 174.778 174.900 0.024 0.000 1.270 120 G CA -0.402 44.752 45.100 0.090 0.000 0.810 120 G HN 0.499 nan 8.290 nan 0.000 0.493 121 K N -1.391 119.106 120.400 0.162 0.000 2.425 121 K HA 0.452 4.776 4.320 0.007 0.000 0.201 121 K C 0.777 177.529 176.600 0.254 0.000 1.128 121 K CA -0.034 56.333 56.287 0.133 0.000 1.000 121 K CB 0.874 33.406 32.500 0.054 0.000 0.961 121 K HN 0.216 nan 8.250 nan 0.000 0.555 122 R N 0.825 121.499 120.500 0.290 0.000 2.673 122 R HA 0.429 4.773 4.340 0.007 0.000 0.281 122 R C -2.031 174.193 176.300 -0.126 0.000 0.991 122 R CA -0.953 55.182 56.100 0.058 0.000 0.896 122 R CB 1.896 32.189 30.300 -0.012 0.000 1.201 122 R HN 0.149 nan 8.270 nan 0.000 0.457 123 L N 3.343 124.243 121.223 -0.538 0.000 2.381 123 L HA 0.551 4.895 4.340 0.007 0.000 0.274 123 L C -1.892 174.506 176.870 -0.786 0.000 0.988 123 L CA -0.402 53.967 54.840 -0.785 0.000 0.824 123 L CB 1.375 42.565 42.059 -1.449 0.000 1.263 123 L HN 0.530 nan 8.230 nan 0.000 0.410 124 W N 5.134 126.119 121.300 -0.526 0.000 2.529 124 W HA 0.575 5.239 4.660 0.006 0.000 0.321 124 W C -0.930 175.360 176.519 -0.381 0.000 1.047 124 W CA -0.269 56.822 57.345 -0.423 0.000 1.216 124 W CB 1.358 30.691 29.460 -0.212 0.000 1.357 124 W HN 0.275 nan 8.180 nan 0.000 0.489 125 F N 4.327 124.157 119.950 -0.199 0.000 2.402 125 F HA 0.518 5.049 4.527 0.006 0.000 0.355 125 F C 0.010 175.589 175.800 -0.369 0.000 1.123 125 F CA -1.124 56.473 58.000 -0.672 0.000 1.021 125 F CB 0.879 39.258 39.000 -1.036 0.000 1.160 125 F HN -0.140 nan 8.300 nan 0.000 0.451 126 L N 4.506 125.695 121.223 -0.056 0.000 2.318 126 L HA 0.789 5.133 4.340 0.007 0.000 0.277 126 L C -0.387 176.720 176.870 0.395 0.000 1.008 126 L CA -0.502 54.471 54.840 0.222 0.000 0.846 126 L CB 1.418 43.610 42.059 0.222 0.000 1.220 126 L HN 0.713 nan 8.230 nan 0.000 0.423 127 A N 1.967 125.011 122.820 0.374 0.000 2.556 127 A HA 0.862 5.186 4.320 0.007 0.000 0.294 127 A C -0.863 176.757 177.584 0.059 0.000 1.091 127 A CA -0.542 51.646 52.037 0.251 0.000 0.704 127 A CB 2.400 21.634 19.000 0.391 0.000 1.300 127 A HN 0.413 nan 8.150 nan 0.000 0.406 128 T N -0.327 114.055 114.554 -0.287 0.000 2.893 128 T HA 0.638 4.992 4.350 0.007 0.000 0.293 128 T C 0.574 175.286 174.700 0.020 0.000 1.027 128 T CA 1.346 63.322 62.100 -0.208 0.000 0.988 128 T CB 0.805 69.312 68.868 -0.602 0.000 1.043 128 T HN 2.719 nan 8.240 nan 0.000 0.461 129 G N 3.020 111.896 108.800 0.127 0.000 2.566 129 G HA2 -0.331 3.633 3.960 0.007 0.000 0.280 129 G HA3 -0.331 3.633 3.960 0.007 0.000 0.280 129 G C 1.148 176.216 174.900 0.280 0.000 1.225 129 G CA 1.099 46.291 45.100 0.155 0.000 0.966 129 G HN 1.731 nan 8.290 nan 0.000 0.560 130 T N -0.857 113.762 114.554 0.108 0.000 3.077 130 T HA 0.196 4.550 4.350 0.007 0.000 0.269 130 T C 2.347 177.099 174.700 0.086 0.000 1.146 130 T CA 1.565 63.700 62.100 0.060 0.000 1.091 130 T CB -0.500 68.252 68.868 -0.193 0.000 0.892 130 T HN 1.875 nan 8.240 nan 0.000 0.533 131 G N 1.279 110.124 108.800 0.076 0.000 2.535 131 G HA2 -0.053 3.910 3.960 0.007 0.000 0.218 131 G HA3 -0.053 3.910 3.960 0.007 0.000 0.218 131 G C 1.248 176.145 174.900 -0.005 0.000 1.122 131 G CA 0.391 45.492 45.100 0.002 0.000 0.769 131 G HN 0.638 nan 8.290 nan 0.000 0.549 132 I N 0.493 121.076 120.570 0.021 0.000 2.830 132 I HA 0.053 4.227 4.170 0.007 0.000 0.263 132 I C 2.853 178.903 176.117 -0.112 0.000 1.230 132 I CA 0.905 62.172 61.300 -0.055 0.000 1.480 132 I CB 0.039 37.773 38.000 -0.444 0.000 1.095 132 I HN 0.201 nan 8.210 nan 0.000 0.455 133 A N 2.514 125.298 122.820 -0.060 0.000 1.884 133 A HA -0.192 4.132 4.320 0.007 0.000 0.219 133 A C 0.017 177.465 177.584 -0.226 0.000 1.197 133 A CA 2.331 54.329 52.037 -0.065 0.000 0.637 133 A CB -2.291 16.715 19.000 0.009 0.000 0.827 133 A HN 0.429 nan 8.150 nan 0.000 0.450 134 P HA -0.096 nan 4.420 nan 0.000 0.223 134 P C 0.969 177.917 177.300 -0.587 0.000 1.151 134 P CA 0.949 63.736 63.100 -0.523 0.000 0.787 134 P CB -0.246 31.027 31.700 -0.711 0.000 0.788 135 F N -0.016 119.754 119.950 -0.300 0.000 2.619 135 F HA 0.223 4.754 4.527 0.006 0.000 0.293 135 F C 2.596 178.228 175.800 -0.280 0.000 1.119 135 F CA 0.214 57.924 58.000 -0.483 0.000 1.445 135 F CB -0.774 37.939 39.000 -0.478 0.000 1.119 135 F HN -0.120 nan 8.300 nan 0.000 0.573 136 A N -0.352 122.412 122.820 -0.092 0.000 1.972 136 A HA -0.207 4.117 4.320 0.007 0.000 0.219 136 A C 2.299 179.821 177.584 -0.103 0.000 1.169 136 A CA 2.068 54.034 52.037 -0.118 0.000 0.635 136 A CB -0.861 18.076 19.000 -0.104 0.000 0.810 136 A HN 0.343 nan 8.150 nan 0.000 0.446 137 S N -0.596 115.033 115.700 -0.117 0.000 2.336 137 S HA -0.018 4.456 4.470 0.007 0.000 0.216 137 S C 1.938 176.508 174.600 -0.050 0.000 1.032 137 S CA 1.146 59.287 58.200 -0.097 0.000 0.973 137 S CB -0.484 62.671 63.200 -0.075 0.000 0.888 137 S HN 0.454 nan 8.310 nan 0.000 0.455 138 L N 0.974 122.148 121.223 -0.081 0.000 2.083 138 L HA -0.042 4.302 4.340 0.007 0.000 0.209 138 L C 2.754 179.705 176.870 0.136 0.000 1.083 138 L CA 1.279 56.106 54.840 -0.022 0.000 0.752 138 L CB -0.385 41.550 42.059 -0.207 0.000 0.899 138 L HN 0.419 nan 8.230 nan 0.000 0.433 139 M N -0.936 118.757 119.600 0.155 0.000 2.358 139 M HA -0.182 4.302 4.480 0.007 0.000 0.264 139 M C 1.417 177.920 176.300 0.339 0.000 1.064 139 M CA 1.552 57.035 55.300 0.305 0.000 1.093 139 M CB -0.072 32.657 32.600 0.215 0.000 1.401 139 M HN 0.166 nan 8.290 nan 0.000 0.440 140 R N -0.366 120.276 120.500 0.237 0.000 2.507 140 R HA 0.097 4.441 4.340 0.007 0.000 0.298 140 R C -0.205 176.340 176.300 0.409 0.000 0.999 140 R CA -0.130 56.153 56.100 0.305 0.000 1.082 140 R CB 0.244 30.659 30.300 0.191 0.000 1.246 140 R HN 0.044 nan 8.270 nan 0.000 0.553 141 E N 1.512 121.913 120.200 0.335 0.000 2.130 141 E HA 0.177 4.531 4.350 0.007 0.000 0.284 141 E C -1.981 174.832 176.600 0.355 0.000 1.018 141 E CA -2.668 53.913 56.400 0.301 0.000 0.817 141 E CB 1.383 31.179 29.700 0.161 0.000 1.078 141 E HN -0.181 nan 8.360 nan 0.000 0.396 142 P HA -0.199 nan 4.420 nan 0.000 0.216 142 P C 0.821 178.269 177.300 0.247 0.000 1.153 142 P CA 1.297 64.569 63.100 0.286 0.000 0.858 142 P CB 0.261 32.047 31.700 0.143 0.000 0.789 143 E N -0.299 120.006 120.200 0.174 0.000 2.130 143 E HA -0.253 4.101 4.350 0.007 0.000 0.196 143 E C 1.917 178.611 176.600 0.158 0.000 0.998 143 E CA 1.308 57.789 56.400 0.135 0.000 0.806 143 E CB -0.574 29.194 29.700 0.112 0.000 0.738 143 E HN 0.087 nan 8.360 nan 0.000 0.459 144 A N -0.072 122.823 122.820 0.126 0.000 1.940 144 A HA -0.195 4.129 4.320 0.007 0.000 0.219 144 A C 1.644 179.159 177.584 -0.116 0.000 1.176 144 A CA 1.587 53.630 52.037 0.010 0.000 0.631 144 A CB -0.730 18.163 19.000 -0.179 0.000 0.814 144 A HN 0.465 nan 8.150 nan 0.000 0.446 145 Y N -0.495 119.909 120.300 0.174 0.000 2.517 145 Y HA 0.108 4.661 4.550 0.006 0.000 0.281 145 Y C 2.267 178.214 175.900 0.078 0.000 1.125 145 Y CA 0.715 58.884 58.100 0.116 0.000 1.283 145 Y CB -0.097 38.404 38.460 0.067 0.000 1.042 145 Y HN 0.388 nan 8.280 nan 0.000 0.547 146 E N 0.477 120.779 120.200 0.170 0.000 2.028 146 E HA -0.113 4.241 4.350 0.007 0.000 0.190 146 E C 1.614 178.200 176.600 -0.024 0.000 0.984 146 E CA 0.887 57.329 56.400 0.070 0.000 0.800 146 E CB 0.063 29.794 29.700 0.051 0.000 0.758 146 E HN 0.216 nan 8.360 nan 0.000 0.448 147 K N -0.075 120.272 120.400 -0.089 0.000 2.426 147 K HA 0.127 4.451 4.320 0.007 0.000 0.193 147 K C -0.114 175.997 176.600 -0.814 0.000 1.028 147 K CA 0.361 56.394 56.287 -0.423 0.000 1.047 147 K CB 0.377 32.561 32.500 -0.527 0.000 0.821 147 K HN 0.015 nan 8.250 nan 0.000 0.513 148 F N -0.095 119.833 119.950 -0.037 0.000 2.576 148 F HA 0.259 4.790 4.527 0.007 0.000 0.313 148 F C 1.030 176.805 175.800 -0.043 0.000 1.078 148 F CA -1.044 56.919 58.000 -0.062 0.000 0.921 148 F CB 1.633 40.556 39.000 -0.128 0.000 1.232 148 F HN -0.267 nan 8.300 nan 0.000 0.459 149 D N 0.340 120.819 120.400 0.131 0.000 2.213 149 D HA -0.024 4.620 4.640 0.007 0.000 0.205 149 D C 0.022 176.350 176.300 0.047 0.000 0.961 149 D CA 1.200 55.241 54.000 0.069 0.000 0.853 149 D CB 0.505 41.324 40.800 0.031 0.000 0.967 149 D HN 0.586 nan 8.370 nan 0.000 0.496 150 E N -0.065 120.136 120.200 0.003 0.000 2.292 150 E HA 0.399 4.753 4.350 0.007 0.000 0.272 150 E C -1.642 174.799 176.600 -0.264 0.000 0.881 150 E CA -0.518 55.816 56.400 -0.110 0.000 0.754 150 E CB 2.643 32.249 29.700 -0.157 0.000 1.201 150 E HN -0.325 nan 8.360 nan 0.000 0.425 151 V N 5.384 125.116 119.914 -0.304 0.000 2.443 151 V HA 0.396 4.520 4.120 0.007 0.000 0.293 151 V C -0.584 175.221 176.094 -0.481 0.000 1.021 151 V CA -0.811 61.178 62.300 -0.519 0.000 0.848 151 V CB 1.314 32.858 31.823 -0.466 0.000 0.998 151 V HN 0.584 nan 8.190 nan 0.000 0.424 152 I N 5.527 125.679 120.570 -0.696 0.000 2.328 152 I HA 0.423 4.596 4.170 0.007 0.000 0.287 152 I C -0.148 175.789 176.117 -0.301 0.000 1.012 152 I CA -0.648 60.324 61.300 -0.547 0.000 1.195 152 I CB 1.419 38.794 38.000 -1.042 0.000 1.350 152 I HN 0.654 nan 8.210 nan 0.000 0.464 153 M N 8.381 127.967 119.600 -0.023 0.000 2.111 153 M HA 0.419 4.903 4.480 0.007 0.000 0.351 153 M C -0.885 175.593 176.300 0.297 0.000 1.214 153 M CA 0.211 55.622 55.300 0.185 0.000 1.120 153 M CB 0.436 33.218 32.600 0.303 0.000 1.443 153 M HN 0.424 nan 8.290 nan 0.000 0.429 154 M N 4.159 123.924 119.600 0.275 0.000 2.129 154 M HA 0.307 4.791 4.480 0.007 0.000 0.348 154 M C -0.830 175.696 176.300 0.377 0.000 1.116 154 M CA -0.160 55.349 55.300 0.348 0.000 1.022 154 M CB 1.013 33.816 32.600 0.339 0.000 1.599 154 M HN 0.572 nan 8.290 nan 0.000 0.449 155 H N 2.059 121.263 119.070 0.224 0.000 2.823 155 H HA 0.666 5.226 4.556 0.006 0.000 0.332 155 H C -1.629 173.760 175.328 0.101 0.000 0.980 155 H CA -0.650 55.506 56.048 0.181 0.000 1.286 155 H CB 1.245 31.148 29.762 0.236 0.000 1.541 155 H HN 0.854 nan 8.280 nan 0.000 0.521 156 A N 4.504 127.339 122.820 0.025 0.000 2.318 156 A HA 0.619 4.942 4.320 0.007 0.000 0.324 156 A C -0.807 176.638 177.584 -0.232 0.000 1.170 156 A CA -0.380 51.607 52.037 -0.083 0.000 0.810 156 A CB 0.545 19.590 19.000 0.074 0.000 1.198 156 A HN 0.734 nan 8.150 nan 0.000 0.484 157 C N 0.682 119.833 119.300 -0.247 0.000 3.171 157 C HA 0.482 4.946 4.460 0.007 0.000 0.308 157 C C 1.758 176.665 174.990 -0.138 0.000 1.334 157 C CA -0.668 58.222 59.018 -0.214 0.000 1.473 157 C CB 1.937 29.500 27.740 -0.296 0.000 1.866 157 C HN 1.139 nan 8.230 nan 0.000 0.465 158 R N 0.345 120.789 120.500 -0.093 0.000 2.073 158 R HA -0.020 4.324 4.340 0.007 0.000 0.234 158 R C 0.814 177.062 176.300 -0.087 0.000 1.134 158 R CA 1.704 57.765 56.100 -0.065 0.000 0.952 158 R CB -0.174 30.103 30.300 -0.038 0.000 0.850 158 R HN 0.905 nan 8.270 nan 0.000 0.433 159 T N -3.735 110.754 114.554 -0.109 0.000 2.924 159 T HA 0.285 4.639 4.350 0.007 0.000 0.291 159 T C 1.151 175.729 174.700 -0.203 0.000 1.045 159 T CA -0.985 61.044 62.100 -0.119 0.000 1.015 159 T CB 2.105 70.937 68.868 -0.060 0.000 1.103 159 T HN -0.209 nan 8.240 nan 0.000 0.496 160 V N 1.585 121.352 119.914 -0.246 0.000 2.332 160 V HA -0.139 3.985 4.120 0.007 0.000 0.248 160 V C 3.119 179.110 176.094 -0.172 0.000 1.055 160 V CA 2.508 64.592 62.300 -0.361 0.000 1.038 160 V CB -1.497 30.170 31.823 -0.259 0.000 0.651 160 V HN 1.090 nan 8.190 nan 0.000 0.450 161 A N -0.430 122.356 122.820 -0.056 0.000 1.978 161 A HA -0.260 4.064 4.320 0.007 0.000 0.220 161 A C 2.118 179.746 177.584 0.073 0.000 1.170 161 A CA 1.924 53.987 52.037 0.042 0.000 0.636 161 A CB -0.457 18.586 19.000 0.073 0.000 0.810 161 A HN 0.662 nan 8.150 nan 0.000 0.448 162 E N -0.462 119.747 120.200 0.015 0.000 2.358 162 E HA 0.007 4.361 4.350 0.007 0.000 0.195 162 E C 1.504 178.140 176.600 0.059 0.000 1.010 162 E CA 0.466 56.899 56.400 0.055 0.000 0.856 162 E CB -0.141 29.555 29.700 -0.006 0.000 0.795 162 E HN 0.655 nan 8.360 nan 0.000 0.504 163 L N 0.506 121.708 121.223 -0.033 0.000 2.418 163 L HA -0.046 4.298 4.340 0.007 0.000 0.218 163 L C 2.302 179.204 176.870 0.053 0.000 1.125 163 L CA 0.292 55.140 54.840 0.012 0.000 0.835 163 L CB -0.031 41.960 42.059 -0.113 0.000 0.953 163 L HN 0.040 nan 8.230 nan 0.000 0.454 164 E N 0.669 120.887 120.200 0.029 0.000 2.033 164 E HA -0.316 4.038 4.350 0.007 0.000 0.199 164 E C 2.056 178.490 176.600 -0.277 0.000 1.011 164 E CA 1.879 58.285 56.400 0.010 0.000 0.815 164 E CB -0.453 29.362 29.700 0.191 0.000 0.755 164 E HN 0.413 nan 8.360 nan 0.000 0.451 165 Y N 0.226 120.045 120.300 -0.800 0.000 2.069 165 Y HA -0.249 4.304 4.550 0.006 0.000 0.278 165 Y C 2.165 177.603 175.900 -0.771 0.000 1.175 165 Y CA 2.690 59.932 58.100 -1.431 0.000 1.134 165 Y CB -0.925 36.538 38.460 -1.660 0.000 0.965 165 Y HN 0.123 nan 8.280 nan 0.000 0.498 166 G N -0.120 108.364 108.800 -0.527 0.000 2.408 166 G HA2 -0.259 3.705 3.960 0.007 0.000 0.217 166 G HA3 -0.259 3.705 3.960 0.007 0.000 0.217 166 G C 1.806 176.445 174.900 -0.435 0.000 1.150 166 G CA 0.728 45.539 45.100 -0.482 0.000 0.776 166 G HN 0.424 nan 8.290 nan 0.000 0.542 167 R N 0.112 120.493 120.500 -0.199 0.000 2.081 167 R HA -0.067 4.277 4.340 0.007 0.000 0.235 167 R C 2.652 178.849 176.300 -0.172 0.000 1.131 167 R CA 1.556 57.603 56.100 -0.088 0.000 0.960 167 R CB -0.318 30.081 30.300 0.165 0.000 0.856 167 R HN 0.413 nan 8.270 nan 0.000 0.436 168 Q N 0.529 120.209 119.800 -0.201 0.000 2.084 168 Q HA -0.193 4.151 4.340 0.007 0.000 0.202 168 Q C 2.315 178.177 176.000 -0.230 0.000 0.978 168 Q CA 1.525 57.237 55.803 -0.151 0.000 0.844 168 Q CB -0.179 28.506 28.738 -0.089 0.000 0.898 168 Q HN 0.415 nan 8.270 nan 0.000 0.426 169 L N 0.308 121.281 121.223 -0.416 0.000 1.994 169 L HA -0.188 4.156 4.340 0.007 0.000 0.208 169 L C 2.220 178.925 176.870 -0.274 0.000 1.071 169 L CA 1.093 55.702 54.840 -0.385 0.000 0.745 169 L CB -0.209 41.508 42.059 -0.571 0.000 0.892 169 L HN 0.023 nan 8.230 nan 0.000 0.431 170 V N 0.101 119.800 119.914 -0.358 0.000 2.407 170 V HA -0.261 3.863 4.120 0.007 0.000 0.248 170 V C 2.484 178.482 176.094 -0.161 0.000 1.055 170 V CA 1.913 64.023 62.300 -0.316 0.000 1.049 170 V CB -0.496 30.929 31.823 -0.665 0.000 0.662 170 V HN 0.530 nan 8.190 nan 0.000 0.455 171 E N 0.973 121.096 120.200 -0.127 0.000 2.031 171 E HA -0.191 4.163 4.350 0.007 0.000 0.193 171 E C 2.199 178.777 176.600 -0.036 0.000 0.994 171 E CA 1.778 58.154 56.400 -0.040 0.000 0.800 171 E CB -0.577 29.119 29.700 -0.007 0.000 0.752 171 E HN 0.475 nan 8.360 nan 0.000 0.447 172 A N 0.516 123.307 122.820 -0.048 0.000 1.948 172 A HA -0.185 4.139 4.320 0.007 0.000 0.220 172 A C 2.376 179.943 177.584 -0.029 0.000 1.177 172 A CA 1.586 53.606 52.037 -0.028 0.000 0.636 172 A CB -0.822 18.162 19.000 -0.028 0.000 0.815 172 A HN 0.373 nan 8.150 nan 0.000 0.449 173 L N -1.367 119.828 121.223 -0.047 0.000 2.027 173 L HA -0.215 4.128 4.340 0.007 0.000 0.206 173 L C 2.859 179.700 176.870 -0.048 0.000 1.074 173 L CA 1.651 56.466 54.840 -0.042 0.000 0.745 173 L CB -0.371 41.663 42.059 -0.042 0.000 0.898 173 L HN 0.474 nan 8.230 nan 0.000 0.433 174 Q N -0.776 119.001 119.800 -0.039 0.000 2.378 174 Q HA -0.146 4.198 4.340 0.007 0.000 0.205 174 Q C 1.503 177.491 176.000 -0.021 0.000 0.954 174 Q CA 0.891 56.677 55.803 -0.028 0.000 0.901 174 Q CB 0.308 29.044 28.738 -0.003 0.000 0.981 174 Q HN 0.514 nan 8.270 nan 0.000 0.483 175 E N 0.177 120.366 120.200 -0.017 0.000 2.473 175 E HA -0.000 4.354 4.350 0.007 0.000 0.204 175 E C -0.108 176.484 176.600 -0.014 0.000 0.994 175 E CA -0.199 56.195 56.400 -0.010 0.000 0.945 175 E CB 0.480 30.180 29.700 0.001 0.000 0.990 175 E HN 0.214 nan 8.360 nan 0.000 0.493 176 D N 1.582 121.970 120.400 -0.021 0.000 2.383 176 D HA -0.002 4.642 4.640 0.007 0.000 0.252 176 D C -1.761 174.519 176.300 -0.033 0.000 1.166 176 D CA -1.779 52.207 54.000 -0.023 0.000 0.879 176 D CB 1.591 42.376 40.800 -0.024 0.000 1.164 176 D HN -0.158 nan 8.370 nan 0.000 0.462 177 P HA -0.148 nan 4.420 nan 0.000 0.215 177 P C 1.571 178.844 177.300 -0.045 0.000 1.157 177 P CA 0.505 63.586 63.100 -0.032 0.000 0.868 177 P CB 0.166 31.851 31.700 -0.025 0.000 0.788 178 L N -0.761 120.431 121.223 -0.051 0.000 1.988 178 L HA -0.119 4.225 4.340 0.007 0.000 0.207 178 L C 2.291 179.111 176.870 -0.084 0.000 1.071 178 L CA 1.803 56.604 54.840 -0.066 0.000 0.744 178 L CB -1.270 40.746 42.059 -0.072 0.000 0.893 178 L HN -0.163 nan 8.230 nan 0.000 0.433 179 I N -0.196 120.321 120.570 -0.089 0.000 2.127 179 I HA -0.251 3.922 4.170 0.007 0.000 0.241 179 I C 2.588 178.628 176.117 -0.128 0.000 1.075 179 I CA 1.399 62.629 61.300 -0.116 0.000 1.334 179 I CB -1.423 36.520 38.000 -0.094 0.000 1.040 179 I HN 0.472 nan 8.210 nan 0.000 0.405 180 G N 0.418 109.162 108.800 -0.093 0.000 2.656 180 G HA2 -0.385 3.579 3.960 0.007 0.000 0.223 180 G HA3 -0.385 3.579 3.960 0.007 0.000 0.223 180 G C 1.548 176.395 174.900 -0.089 0.000 1.130 180 G CA 1.587 46.637 45.100 -0.082 0.000 0.758 180 G HN 0.545 nan 8.290 nan 0.000 0.608 181 E N -0.117 120.033 120.200 -0.083 0.000 2.051 181 E HA 0.019 4.373 4.350 0.007 0.000 0.189 181 E C 2.633 179.176 176.600 -0.095 0.000 0.979 181 E CA 0.319 56.674 56.400 -0.074 0.000 0.803 181 E CB -0.188 29.477 29.700 -0.059 0.000 0.761 181 E HN 0.475 nan 8.360 nan 0.000 0.451 182 L N 0.700 121.850 121.223 -0.122 0.000 2.131 182 L HA -0.098 4.246 4.340 0.007 0.000 0.210 182 L C 1.372 178.102 176.870 -0.233 0.000 1.092 182 L CA 0.489 55.244 54.840 -0.142 0.000 0.759 182 L CB 0.038 42.009 42.059 -0.146 0.000 0.903 182 L HN 0.032 nan 8.230 nan 0.000 0.435 183 V N 1.179 120.900 119.914 -0.321 0.000 2.838 183 V HA 0.011 4.135 4.120 0.007 0.000 0.356 183 V C 0.611 176.602 176.094 -0.171 0.000 1.302 183 V CA -0.313 61.730 62.300 -0.428 0.000 1.495 183 V CB -0.660 30.830 31.823 -0.555 0.000 1.505 183 V HN 0.396 nan 8.190 nan 0.000 0.574 184 E N 1.435 121.574 120.200 -0.102 0.000 2.030 184 E HA 0.105 4.458 4.350 0.007 0.000 0.267 184 E C 1.203 177.789 176.600 -0.024 0.000 1.172 184 E CA 0.505 56.874 56.400 -0.051 0.000 1.080 184 E CB -0.558 29.122 29.700 -0.033 0.000 1.080 184 E HN 0.582 nan 8.360 nan 0.000 0.446 185 G N 3.032 111.818 108.800 -0.022 0.000 2.321 185 G HA2 -0.359 3.605 3.960 0.007 0.000 0.287 185 G HA3 -0.359 3.605 3.960 0.007 0.000 0.287 185 G C 0.687 175.595 174.900 0.012 0.000 1.018 185 G CA 0.920 46.018 45.100 -0.003 0.000 0.855 185 G HN 0.549 nan 8.290 nan 0.000 0.507 186 K N -1.488 118.934 120.400 0.036 0.000 2.202 186 K HA 0.217 4.541 4.320 0.007 0.000 0.201 186 K C 1.135 177.788 176.600 0.089 0.000 1.051 186 K CA 0.090 56.430 56.287 0.089 0.000 0.977 186 K CB 0.298 32.933 32.500 0.226 0.000 0.792 186 K HN 0.336 nan 8.250 nan 0.000 0.469 187 L N 2.631 123.930 121.223 0.126 0.000 2.278 187 L HA 0.113 4.457 4.340 0.007 0.000 0.287 187 L C -0.947 175.960 176.870 0.062 0.000 1.072 187 L CA 0.269 55.182 54.840 0.122 0.000 0.819 187 L CB 0.405 42.577 42.059 0.188 0.000 1.176 187 L HN -0.112 nan 8.230 nan 0.000 0.435 188 K N 5.518 125.928 120.400 0.016 0.000 2.274 188 K HA 0.299 4.623 4.320 0.007 0.000 0.262 188 K C -1.592 175.100 176.600 0.153 0.000 0.961 188 K CA -0.788 55.528 56.287 0.049 0.000 0.833 188 K CB 2.076 34.547 32.500 -0.048 0.000 1.102 188 K HN 0.427 nan 8.250 nan 0.000 0.436 189 Y N 2.393 122.742 120.300 0.081 0.000 2.352 189 Y HA 0.302 4.856 4.550 0.006 0.000 0.339 189 Y C -1.624 174.422 175.900 0.243 0.000 0.992 189 Y CA -1.509 56.673 58.100 0.137 0.000 1.100 189 Y CB 0.992 39.522 38.460 0.116 0.000 1.192 189 Y HN 0.573 nan 8.280 nan 0.000 0.458 190 Y N 9.066 129.256 120.300 -0.183 0.000 2.628 190 Y HA 0.475 5.029 4.550 0.008 0.000 0.354 190 Y C -2.874 172.888 175.900 -0.230 0.000 1.061 190 Y CA -2.754 55.222 58.100 -0.207 0.000 1.251 190 Y CB 1.004 39.421 38.460 -0.073 0.000 1.098 190 Y HN 0.453 nan 8.280 nan 0.000 0.626 191 P HA 0.305 nan 4.420 nan 0.000 0.279 191 P C -0.660 176.506 177.300 -0.224 0.000 1.239 191 P CA 0.064 62.969 63.100 -0.325 0.000 0.789 191 P CB 1.820 33.319 31.700 -0.335 0.000 0.933 192 T N -1.425 113.043 114.554 -0.143 0.000 2.896 192 T HA 0.666 5.019 4.350 0.007 0.000 0.297 192 T C -0.169 174.462 174.700 -0.116 0.000 1.108 192 T CA -0.661 61.404 62.100 -0.059 0.000 1.004 192 T CB 1.243 70.068 68.868 -0.071 0.000 1.159 192 T HN 0.470 nan 8.240 nan 0.000 0.499 193 T N -1.412 113.107 114.554 -0.059 0.000 2.945 193 T HA 0.601 4.955 4.350 0.007 0.000 0.286 193 T C 1.131 175.816 174.700 -0.025 0.000 1.025 193 T CA -0.084 61.946 62.100 -0.116 0.000 1.039 193 T CB 1.364 70.143 68.868 -0.147 0.000 1.068 193 T HN 0.954 nan 8.240 nan 0.000 0.497 194 T N -1.794 112.743 114.554 -0.028 0.000 2.985 194 T HA 0.323 4.677 4.350 0.007 0.000 0.254 194 T C 1.449 176.154 174.700 0.008 0.000 1.021 194 T CA -0.532 61.571 62.100 0.006 0.000 0.957 194 T CB 0.130 69.008 68.868 0.017 0.000 1.047 194 T HN 0.614 nan 8.240 nan 0.000 0.511 195 R N 0.355 120.852 120.500 -0.004 0.000 2.428 195 R HA 0.351 4.695 4.340 0.007 0.000 0.193 195 R C 0.577 176.880 176.300 0.005 0.000 0.852 195 R CA -0.137 55.965 56.100 0.002 0.000 1.055 195 R CB 0.517 30.816 30.300 -0.001 0.000 1.343 195 R HN 0.382 nan 8.270 nan 0.000 0.655 196 E N 2.309 122.505 120.200 -0.008 0.000 2.313 196 E HA -0.002 4.352 4.350 0.007 0.000 0.276 196 E C -0.774 175.851 176.600 0.040 0.000 1.031 196 E CA -0.302 56.100 56.400 0.003 0.000 0.857 196 E CB 0.968 30.653 29.700 -0.026 0.000 1.040 196 E HN -0.118 nan 8.360 nan 0.000 0.408 197 E N 3.177 123.412 120.200 0.057 0.000 2.608 197 E HA -0.006 4.347 4.350 0.007 0.000 0.259 197 E C -1.607 175.101 176.600 0.181 0.000 0.951 197 E CA 0.733 57.185 56.400 0.088 0.000 0.945 197 E CB 0.150 29.888 29.700 0.064 0.000 0.916 197 E HN 0.383 nan 8.360 nan 0.000 0.477 198 F N 3.596 123.505 119.950 -0.069 0.000 2.708 198 F HA 0.162 4.692 4.527 0.005 0.000 0.309 198 F C 0.178 175.887 175.800 -0.151 0.000 1.120 198 F CA -0.606 57.307 58.000 -0.144 0.000 0.978 198 F CB 0.389 39.264 39.000 -0.208 0.000 1.283 198 F HN 0.687 nan 8.300 nan 0.000 0.439 199 H N 1.138 119.746 119.070 -0.771 0.000 2.492 199 H HA 0.025 4.584 4.556 0.006 0.000 0.296 199 H C -0.479 174.503 175.328 -0.577 0.000 1.095 199 H CA 2.123 57.769 56.048 -0.670 0.000 1.281 199 H CB -0.574 28.725 29.762 -0.772 0.000 1.374 199 H HN 0.538 nan 8.280 nan 0.000 0.545 200 H N -0.541 118.078 119.070 -0.753 0.000 2.744 200 H HA 0.513 5.073 4.556 0.007 0.000 0.339 200 H C -0.715 174.549 175.328 -0.107 0.000 1.004 200 H CA -0.849 55.011 56.048 -0.315 0.000 1.257 200 H CB 1.357 30.882 29.762 -0.395 0.000 1.552 200 H HN 0.120 nan 8.280 nan 0.000 0.522 201 M N 1.501 121.150 119.600 0.082 0.000 2.691 201 M HA 0.591 5.075 4.480 0.007 0.000 0.293 201 M C -0.439 175.892 176.300 0.051 0.000 1.259 201 M CA -0.526 54.817 55.300 0.072 0.000 0.827 201 M CB 2.882 35.525 32.600 0.072 0.000 1.753 201 M HN 0.898 nan 8.290 nan 0.000 0.465 202 G N 1.248 110.078 108.800 0.050 0.000 2.525 202 G HA2 -0.034 3.930 3.960 0.007 0.000 0.685 202 G HA3 -0.034 3.930 3.960 0.007 0.000 0.685 202 G C -1.415 173.528 174.900 0.071 0.000 1.285 202 G CA -1.124 44.010 45.100 0.056 0.000 0.849 202 G HN 0.695 nan 8.290 nan 0.000 0.653 203 R N 0.872 121.415 120.500 0.072 0.000 2.594 203 R HA 0.365 4.709 4.340 0.007 0.000 0.272 203 R C 1.625 177.990 176.300 0.109 0.000 1.074 203 R CA -0.282 55.880 56.100 0.103 0.000 1.105 203 R CB 0.777 31.127 30.300 0.084 0.000 1.008 203 R HN 0.491 nan 8.270 nan 0.000 0.472 204 I N 1.298 121.973 120.570 0.174 0.000 2.151 204 I HA -0.357 3.816 4.170 0.007 0.000 0.243 204 I C 2.545 178.657 176.117 -0.008 0.000 1.080 204 I CA 2.153 63.533 61.300 0.134 0.000 1.339 204 I CB -0.542 37.613 38.000 0.258 0.000 1.039 204 I HN 0.807 nan 8.210 nan 0.000 0.409 205 T N -1.631 112.884 114.554 -0.065 0.000 2.665 205 T HA -0.238 4.116 4.350 0.007 0.000 0.268 205 T C 1.568 176.223 174.700 -0.075 0.000 1.035 205 T CA 1.744 63.773 62.100 -0.119 0.000 1.151 205 T CB -0.562 68.221 68.868 -0.142 0.000 0.862 205 T HN 0.297 nan 8.240 nan 0.000 0.438 206 D N 1.637 122.015 120.400 -0.038 0.000 2.097 206 D HA -0.060 4.584 4.640 0.007 0.000 0.197 206 D C 2.226 178.498 176.300 -0.046 0.000 0.984 206 D CA 1.003 54.984 54.000 -0.031 0.000 0.826 206 D CB -0.448 40.348 40.800 -0.007 0.000 0.973 206 D HN 0.341 nan 8.370 nan 0.000 0.460 207 N N 0.872 119.549 118.700 -0.037 0.000 2.223 207 N HA -0.072 4.672 4.740 0.007 0.000 0.185 207 N C 2.090 177.454 175.510 -0.243 0.000 1.016 207 N CA 0.224 53.222 53.050 -0.086 0.000 0.863 207 N CB -0.329 38.175 38.487 0.027 0.000 0.983 207 N HN 0.237 nan 8.380 nan 0.000 0.429 208 L N 0.537 121.627 121.223 -0.222 0.000 2.005 208 L HA -0.110 4.234 4.340 0.007 0.000 0.207 208 L C 2.280 179.088 176.870 -0.103 0.000 1.072 208 L CA 1.202 55.858 54.840 -0.306 0.000 0.744 208 L CB -0.397 41.530 42.059 -0.220 0.000 0.895 208 L HN 0.113 nan 8.230 nan 0.000 0.433 209 A N -0.342 122.468 122.820 -0.018 0.000 1.877 209 A HA -0.234 4.090 4.320 0.007 0.000 0.216 209 A C 2.451 180.055 177.584 0.033 0.000 1.186 209 A CA 2.013 54.066 52.037 0.027 0.000 0.620 209 A CB -0.834 18.132 19.000 -0.057 0.000 0.822 209 A HN 0.569 nan 8.150 nan 0.000 0.443 210 S N -1.505 114.184 115.700 -0.018 0.000 2.419 210 S HA 0.237 4.711 4.470 0.007 0.000 0.233 210 S C 1.629 176.245 174.600 0.026 0.000 1.016 210 S CA 1.505 59.704 58.200 -0.003 0.000 0.974 210 S CB -0.637 62.550 63.200 -0.021 0.000 0.786 210 S HN 2.070 nan 8.310 nan 0.000 0.492 211 G N 1.361 110.127 108.800 -0.056 0.000 2.157 211 G HA2 -0.323 3.641 3.960 0.007 0.000 0.248 211 G HA3 -0.323 3.641 3.960 0.007 0.000 0.248 211 G C 0.668 175.468 174.900 -0.167 0.000 0.979 211 G CA 0.587 45.653 45.100 -0.056 0.000 0.650 211 G HN 0.591 nan 8.290 nan 0.000 0.529 212 K N 0.012 120.301 120.400 -0.185 0.000 2.063 212 K HA 0.014 4.338 4.320 0.007 0.000 0.208 212 K C 2.524 178.976 176.600 -0.247 0.000 1.048 212 K CA 1.951 58.160 56.287 -0.130 0.000 0.928 212 K CB -0.246 32.217 32.500 -0.061 0.000 0.713 212 K HN 0.546 nan 8.250 nan 0.000 0.442 213 V N 0.847 120.442 119.914 -0.531 0.000 2.407 213 V HA -0.220 3.904 4.120 0.007 0.000 0.248 213 V C 1.768 177.594 176.094 -0.446 0.000 1.055 213 V CA 1.651 63.470 62.300 -0.801 0.000 1.049 213 V CB -0.484 30.758 31.823 -0.968 0.000 0.662 213 V HN 0.258 nan 8.190 nan 0.000 0.455 214 F N 0.575 120.450 119.950 -0.125 0.000 2.102 214 F HA -0.073 4.458 4.527 0.007 0.000 0.298 214 F C 2.575 178.345 175.800 -0.050 0.000 1.105 214 F CA 1.688 59.655 58.000 -0.054 0.000 1.239 214 F CB -1.229 37.761 39.000 -0.018 0.000 0.991 214 F HN 0.201 nan 8.300 nan 0.000 0.474 215 E N 0.756 121.030 120.200 0.124 0.000 2.051 215 E HA -0.195 4.158 4.350 0.007 0.000 0.192 215 E C 1.758 178.389 176.600 0.051 0.000 0.991 215 E CA 1.499 57.947 56.400 0.080 0.000 0.799 215 E CB -0.258 29.482 29.700 0.067 0.000 0.748 215 E HN 0.282 nan 8.360 nan 0.000 0.449 216 D N 0.535 120.943 120.400 0.014 0.000 2.104 216 D HA -0.150 4.494 4.640 0.007 0.000 0.194 216 D C 2.097 178.438 176.300 0.068 0.000 0.994 216 D CA 0.910 54.948 54.000 0.063 0.000 0.830 216 D CB -0.272 40.583 40.800 0.091 0.000 0.959 216 D HN 0.241 nan 8.370 nan 0.000 0.452 217 L N -0.649 120.577 121.223 0.004 0.000 2.313 217 L HA 0.111 4.455 4.340 0.007 0.000 0.214 217 L C 1.211 178.100 176.870 0.031 0.000 1.119 217 L CA 0.505 55.357 54.840 0.020 0.000 0.809 217 L CB -0.251 41.782 42.059 -0.043 0.000 0.933 217 L HN 0.145 nan 8.230 nan 0.000 0.449 218 G N 1.893 110.719 108.800 0.043 0.000 2.256 218 G HA2 -0.264 3.700 3.960 0.007 0.000 0.272 218 G HA3 -0.264 3.700 3.960 0.007 0.000 0.272 218 G C -0.016 174.903 174.900 0.031 0.000 1.076 218 G CA 0.518 45.643 45.100 0.041 0.000 0.882 218 G HN 0.474 nan 8.290 nan 0.000 0.497 219 I N -3.042 117.560 120.570 0.053 0.000 2.846 219 I HA 0.905 5.079 4.170 0.007 0.000 0.307 219 I C 0.618 176.735 176.117 0.000 0.000 1.053 219 I CA -1.291 60.023 61.300 0.022 0.000 1.050 219 I CB 1.922 39.925 38.000 0.006 0.000 1.239 219 I HN 0.502 nan 8.210 nan 0.000 0.439 220 A N 3.741 126.526 122.820 -0.057 0.000 2.520 220 A HA 0.449 4.773 4.320 0.007 0.000 0.235 220 A C -2.317 175.072 177.584 -0.325 0.000 1.065 220 A CA -0.585 51.372 52.037 -0.133 0.000 0.764 220 A CB -1.010 17.933 19.000 -0.096 0.000 1.002 220 A HN 0.645 nan 8.150 nan 0.000 0.502 221 P HA 0.125 nan 4.420 nan 0.000 0.273 221 P C 0.106 176.936 177.300 -0.784 0.000 1.250 221 P CA -0.360 62.056 63.100 -1.142 0.000 0.793 221 P CB 0.334 31.640 31.700 -0.657 0.000 1.011 222 M N 2.475 121.463 119.600 -1.020 0.000 2.246 222 M HA 0.049 4.533 4.480 0.007 0.000 0.350 222 M C 0.005 176.094 176.300 -0.353 0.000 1.406 222 M CA 0.511 55.430 55.300 -0.635 0.000 1.089 222 M CB -0.253 31.687 32.600 -1.099 0.000 1.782 222 M HN 0.230 nan 8.290 nan 0.000 0.457 223 N N 6.958 125.567 118.700 -0.152 0.000 2.399 223 N HA 0.422 5.166 4.740 0.007 0.000 0.280 223 N C -2.357 173.155 175.510 0.004 0.000 1.008 223 N CA -2.185 50.836 53.050 -0.049 0.000 0.894 223 N CB 1.851 40.318 38.487 -0.033 0.000 1.273 223 N HN 0.280 nan 8.380 nan 0.000 0.486 224 P HA -0.130 nan 4.420 nan 0.000 0.218 224 P C 0.891 178.226 177.300 0.058 0.000 1.149 224 P CA 0.966 64.100 63.100 0.058 0.000 0.817 224 P CB 0.606 32.347 31.700 0.069 0.000 0.785 225 E N 0.209 120.435 120.200 0.043 0.000 2.097 225 E HA -0.179 4.175 4.350 0.007 0.000 0.196 225 E C 1.289 177.921 176.600 0.053 0.000 1.000 225 E CA 2.399 58.823 56.400 0.040 0.000 0.804 225 E CB -0.023 29.692 29.700 0.026 0.000 0.740 225 E HN 0.339 nan 8.360 nan 0.000 0.454 226 T N -2.820 111.772 114.554 0.063 0.000 2.958 226 T HA 0.122 4.475 4.350 0.007 0.000 0.256 226 T C 0.061 174.844 174.700 0.138 0.000 0.983 226 T CA -0.490 61.661 62.100 0.084 0.000 0.924 226 T CB 0.310 69.214 68.868 0.060 0.000 1.136 226 T HN -0.124 nan 8.240 nan 0.000 0.506 227 D N 2.295 122.778 120.400 0.138 0.000 2.210 227 D HA 0.535 5.179 4.640 0.007 0.000 0.249 227 D C 0.005 176.424 176.300 0.198 0.000 1.062 227 D CA -0.337 53.786 54.000 0.207 0.000 0.891 227 D CB 1.119 42.055 40.800 0.228 0.000 1.186 227 D HN 0.109 nan 8.370 nan 0.000 0.432 228 R N 0.523 121.159 120.500 0.227 0.000 2.750 228 R HA 0.884 5.228 4.340 0.007 0.000 0.281 228 R C -0.899 175.512 176.300 0.185 0.000 0.972 228 R CA -1.063 55.150 56.100 0.188 0.000 0.912 228 R CB 1.943 32.356 30.300 0.188 0.000 1.187 228 R HN 0.453 nan 8.270 nan 0.000 0.464 229 A N 2.346 125.289 122.820 0.205 0.000 2.539 229 A HA 0.792 5.116 4.320 0.007 0.000 0.296 229 A C -0.958 176.786 177.584 0.268 0.000 1.073 229 A CA -0.770 51.388 52.037 0.202 0.000 0.700 229 A CB 1.761 20.808 19.000 0.078 0.000 1.296 229 A HN 0.594 nan 8.150 nan 0.000 0.405 230 M N 1.816 121.588 119.600 0.287 0.000 2.321 230 M HA 0.502 4.986 4.480 0.007 0.000 0.315 230 M C -1.195 175.321 176.300 0.360 0.000 1.052 230 M CA -0.784 54.739 55.300 0.373 0.000 0.936 230 M CB 2.037 34.949 32.600 0.520 0.000 1.639 230 M HN 0.351 nan 8.290 nan 0.000 0.433 231 V N 1.866 122.006 119.914 0.378 0.000 2.417 231 V HA 0.485 4.609 4.120 0.007 0.000 0.291 231 V C -0.920 175.432 176.094 0.430 0.000 1.024 231 V CA -0.644 61.880 62.300 0.374 0.000 0.861 231 V CB 1.794 33.743 31.823 0.210 0.000 0.985 231 V HN 1.026 nan 8.190 nan 0.000 0.436 232 C N 4.473 124.075 119.300 0.503 0.000 2.571 232 C HA 0.918 5.382 4.460 0.007 0.000 0.343 232 C C 0.356 175.422 174.990 0.126 0.000 1.082 232 C CA 0.492 59.673 59.018 0.272 0.000 1.339 232 C CB -0.168 27.648 27.740 0.125 0.000 1.893 232 C HN 1.219 nan 8.230 nan 0.000 0.445 233 G N 3.058 111.888 108.800 0.050 0.000 2.561 233 G HA2 0.620 4.584 3.960 0.007 0.000 0.310 233 G HA3 0.620 4.584 3.960 0.007 0.000 0.310 233 G C -0.462 174.294 174.900 -0.240 0.000 1.292 233 G CA 0.240 45.229 45.100 -0.185 0.000 0.811 233 G HN 1.399 nan 8.290 nan 0.000 0.482 234 S N -0.727 114.763 115.700 -0.349 0.000 2.580 234 S HA 0.185 4.659 4.470 0.007 0.000 0.266 234 S C 1.667 176.162 174.600 -0.177 0.000 1.354 234 S CA 0.369 58.239 58.200 -0.550 0.000 1.008 234 S CB 1.042 64.054 63.200 -0.314 0.000 0.898 234 S HN 1.556 nan 8.310 nan 0.000 0.555 235 L N 2.073 123.175 121.223 -0.202 0.000 2.012 235 L HA -0.014 4.330 4.340 0.007 0.000 0.210 235 L C 2.603 179.470 176.870 -0.005 0.000 1.073 235 L CA 2.581 57.376 54.840 -0.075 0.000 0.748 235 L CB -1.572 40.444 42.059 -0.072 0.000 0.891 235 L HN 0.933 nan 8.230 nan 0.000 0.431 236 A N -0.562 122.265 122.820 0.011 0.000 1.873 236 A HA -0.317 4.006 4.320 0.007 0.000 0.218 236 A C 2.329 179.955 177.584 0.070 0.000 1.193 236 A CA 2.193 54.254 52.037 0.041 0.000 0.629 236 A CB -1.435 17.601 19.000 0.060 0.000 0.826 236 A HN 0.647 nan 8.150 nan 0.000 0.447 237 F N 1.335 121.263 119.950 -0.037 0.000 2.126 237 F HA -0.220 4.312 4.527 0.007 0.000 0.299 237 F C 1.941 177.725 175.800 -0.026 0.000 1.096 237 F CA 2.115 60.103 58.000 -0.021 0.000 1.255 237 F CB -0.250 38.746 39.000 -0.007 0.000 0.997 237 F HN 0.220 nan 8.300 nan 0.000 0.479 238 N N 0.418 119.177 118.700 0.098 0.000 2.166 238 N HA -0.146 4.598 4.740 0.007 0.000 0.186 238 N C 2.014 177.465 175.510 -0.097 0.000 1.019 238 N CA 1.654 54.707 53.050 0.005 0.000 0.856 238 N CB -0.729 37.808 38.487 0.083 0.000 0.993 238 N HN 0.258 nan 8.380 nan 0.000 0.426 239 V N 1.556 121.431 119.914 -0.066 0.000 2.295 239 V HA -0.193 3.931 4.120 0.007 0.000 0.246 239 V C 1.582 177.606 176.094 -0.117 0.000 1.049 239 V CA 1.707 63.969 62.300 -0.062 0.000 1.024 239 V CB -0.464 31.340 31.823 -0.032 0.000 0.648 239 V HN 0.219 nan 8.190 nan 0.000 0.447 240 D N 0.005 120.310 120.400 -0.157 0.000 2.144 240 D HA -0.107 4.537 4.640 0.007 0.000 0.200 240 D C 2.125 178.265 176.300 -0.266 0.000 0.978 240 D CA 1.142 55.032 54.000 -0.183 0.000 0.833 240 D CB -0.216 40.484 40.800 -0.168 0.000 0.961 240 D HN 0.340 nan 8.370 nan 0.000 0.470 241 V N 0.967 120.637 119.914 -0.406 0.000 2.548 241 V HA -0.186 3.938 4.120 0.007 0.000 0.249 241 V C 2.500 178.363 176.094 -0.385 0.000 1.055 241 V CA 0.995 63.026 62.300 -0.448 0.000 1.065 241 V CB -0.382 31.050 31.823 -0.651 0.000 0.681 241 V HN 0.178 nan 8.190 nan 0.000 0.462 242 M N -0.279 119.125 119.600 -0.328 0.000 2.082 242 M HA -0.272 4.212 4.480 0.007 0.000 0.258 242 M C 2.307 178.463 176.300 -0.240 0.000 1.069 242 M CA 2.098 57.197 55.300 -0.334 0.000 1.102 242 M CB -0.555 32.002 32.600 -0.071 0.000 1.336 242 M HN 0.224 nan 8.290 nan 0.000 0.404 243 K N -0.192 120.112 120.400 -0.159 0.000 2.032 243 K HA -0.126 4.198 4.320 0.007 0.000 0.209 243 K C 1.849 178.367 176.600 -0.138 0.000 1.048 243 K CA 1.414 57.632 56.287 -0.114 0.000 0.927 243 K CB -0.398 32.044 32.500 -0.097 0.000 0.712 243 K HN 0.150 nan 8.250 nan 0.000 0.441 244 V N 1.898 121.711 119.914 -0.168 0.000 2.295 244 V HA -0.254 3.870 4.120 0.007 0.000 0.246 244 V C 2.225 178.264 176.094 -0.090 0.000 1.049 244 V CA 1.652 63.866 62.300 -0.143 0.000 1.024 244 V CB -0.515 31.229 31.823 -0.132 0.000 0.648 244 V HN 0.273 nan 8.190 nan 0.000 0.447 245 L N -0.250 120.854 121.223 -0.199 0.000 2.012 245 L HA -0.245 4.099 4.340 0.007 0.000 0.210 245 L C 2.587 179.433 176.870 -0.041 0.000 1.073 245 L CA 1.971 56.685 54.840 -0.210 0.000 0.748 245 L CB -0.733 40.929 42.059 -0.661 0.000 0.891 245 L HN 0.376 nan 8.230 nan 0.000 0.431 246 E N -0.190 119.982 120.200 -0.047 0.000 2.204 246 E HA -0.184 4.170 4.350 0.007 0.000 0.195 246 E C 2.254 178.850 176.600 -0.007 0.000 0.990 246 E CA 1.318 57.749 56.400 0.051 0.000 0.821 246 E CB -0.060 29.682 29.700 0.070 0.000 0.750 246 E HN 0.543 nan 8.360 nan 0.000 0.477 247 S N -0.091 115.555 115.700 -0.090 0.000 2.423 247 S HA -0.156 4.318 4.470 0.007 0.000 0.231 247 S C 1.586 176.035 174.600 -0.251 0.000 1.014 247 S CA 0.698 58.781 58.200 -0.196 0.000 0.965 247 S CB -0.346 62.669 63.200 -0.308 0.000 0.785 247 S HN 0.333 nan 8.310 nan 0.000 0.495 248 Y N 1.656 121.921 120.300 -0.059 0.000 2.490 248 Y HA 0.372 4.926 4.550 0.006 0.000 0.281 248 Y C 1.971 177.854 175.900 -0.028 0.000 1.174 248 Y CA 0.097 58.164 58.100 -0.054 0.000 1.295 248 Y CB 0.092 38.498 38.460 -0.090 0.000 1.062 248 Y HN 0.470 nan 8.280 nan 0.000 0.522 249 G N 0.055 108.916 108.800 0.101 0.000 2.157 249 G HA2 -0.266 3.697 3.960 0.007 0.000 0.239 249 G HA3 -0.266 3.697 3.960 0.007 0.000 0.239 249 G C -0.216 174.751 174.900 0.113 0.000 0.982 249 G CA -0.346 44.806 45.100 0.085 0.000 0.650 249 G HN 0.103 nan 8.290 nan 0.000 0.527 250 L N 0.732 122.049 121.223 0.157 0.000 2.397 250 L HA 0.638 4.982 4.340 0.007 0.000 0.271 250 L C 1.087 178.150 176.870 0.321 0.000 1.148 250 L CA 0.218 55.194 54.840 0.226 0.000 0.825 250 L CB 0.726 42.944 42.059 0.264 0.000 1.117 250 L HN 0.249 nan 8.230 nan 0.000 0.456 251 R N 1.302 121.912 120.500 0.184 0.000 2.637 251 R HA 0.405 4.749 4.340 0.007 0.000 0.291 251 R C -0.703 175.288 176.300 -0.515 0.000 0.963 251 R CA -0.873 55.218 56.100 -0.014 0.000 0.901 251 R CB 1.667 31.946 30.300 -0.036 0.000 1.160 251 R HN 0.532 nan 8.270 nan 0.000 0.457 252 E N 1.016 120.689 120.200 -0.877 0.000 2.316 252 E HA 0.306 4.660 4.350 0.007 0.000 0.275 252 E C -0.480 175.830 176.600 -0.484 0.000 1.029 252 E CA -0.231 55.442 56.400 -1.211 0.000 0.871 252 E CB 0.932 30.110 29.700 -0.870 0.000 1.022 252 E HN 0.735 nan 8.360 nan 0.000 0.418 253 G N 2.181 110.765 108.800 -0.360 0.000 3.222 253 G HA2 0.788 4.752 3.960 0.007 0.000 0.263 253 G HA3 0.788 4.752 3.960 0.007 0.000 0.263 253 G C -1.256 173.586 174.900 -0.098 0.000 1.312 253 G CA -0.054 44.947 45.100 -0.164 0.000 0.934 253 G HN 0.716 nan 8.290 nan 0.000 0.577 254 A N -1.616 121.178 122.820 -0.042 0.000 3.065 254 A HA 0.660 4.984 4.320 0.007 0.000 0.293 254 A C 0.850 178.441 177.584 0.012 0.000 1.213 254 A CA -0.125 51.909 52.037 -0.006 0.000 0.667 254 A CB 0.117 19.118 19.000 0.000 0.000 1.412 254 A HN 0.421 nan 8.150 nan 0.000 0.601 255 N N 0.170 118.882 118.700 0.021 0.000 2.354 255 N HA -0.117 4.627 4.740 0.007 0.000 0.179 255 N C 1.934 177.452 175.510 0.014 0.000 1.021 255 N CA 1.856 54.920 53.050 0.023 0.000 0.887 255 N CB -0.126 38.376 38.487 0.026 0.000 0.974 255 N HN 0.644 nan 8.380 nan 0.000 0.437 256 S N -0.354 115.351 115.700 0.009 0.000 2.345 256 S HA -0.051 4.423 4.470 0.007 0.000 0.220 256 S C 0.914 175.515 174.600 0.001 0.000 1.031 256 S CA 0.670 58.873 58.200 0.005 0.000 0.996 256 S CB -0.037 63.164 63.200 0.003 0.000 0.882 256 S HN 0.239 nan 8.310 nan 0.000 0.445 257 E N 2.332 122.529 120.200 -0.005 0.000 2.437 257 E HA 0.453 4.807 4.350 0.007 0.000 0.238 257 E C -3.025 173.567 176.600 -0.013 0.000 0.969 257 E CA -2.791 53.604 56.400 -0.008 0.000 0.759 257 E CB 1.428 31.119 29.700 -0.014 0.000 1.283 257 E HN 0.265 nan 8.360 nan 0.000 0.416 258 P HA 0.076 nan 4.420 nan 0.000 0.268 258 P C -0.429 176.868 177.300 -0.005 0.000 1.204 258 P CA 0.135 63.239 63.100 0.006 0.000 0.768 258 P CB 1.085 32.802 31.700 0.028 0.000 0.842 259 R N 1.925 122.412 120.500 -0.022 0.000 2.893 259 R HA 0.289 4.632 4.340 0.007 0.000 0.108 259 R C 0.704 177.014 176.300 0.016 0.000 0.889 259 R CA -0.371 55.712 56.100 -0.027 0.000 0.627 259 R CB 0.038 30.284 30.300 -0.091 0.000 0.778 259 R HN 0.226 nan 8.270 nan 0.000 0.360 260 E N -0.113 120.096 120.200 0.016 0.000 2.460 260 E HA 0.160 4.514 4.350 0.007 0.000 0.200 260 E C -0.782 175.958 176.600 0.233 0.000 1.011 260 E CA 0.171 56.647 56.400 0.126 0.000 0.912 260 E CB 0.492 30.285 29.700 0.155 0.000 0.953 260 E HN 0.246 nan 8.360 nan 0.000 0.494 261 F N -1.168 118.821 119.950 0.064 0.000 2.668 261 F HA 0.645 5.176 4.527 0.007 0.000 0.309 261 F C -1.244 174.604 175.800 0.080 0.000 1.117 261 F CA -1.844 56.199 58.000 0.071 0.000 0.951 261 F CB 0.929 39.956 39.000 0.046 0.000 1.323 261 F HN -0.235 nan 8.300 nan 0.000 0.451 262 V N 0.864 120.990 119.914 0.354 0.000 2.962 262 V HA 0.965 5.088 4.120 0.007 0.000 0.313 262 V C -0.994 175.314 176.094 0.357 0.000 1.099 262 V CA -0.625 61.824 62.300 0.248 0.000 0.971 262 V CB 1.004 32.930 31.823 0.171 0.000 1.028 262 V HN 1.692 nan 8.190 nan 0.000 0.430 263 V N -0.334 119.742 119.914 0.270 0.000 2.962 263 V HA 0.922 5.046 4.120 0.007 0.000 0.313 263 V C -0.846 175.342 176.094 0.158 0.000 1.099 263 V CA -0.376 62.068 62.300 0.239 0.000 0.971 263 V CB 1.790 33.755 31.823 0.237 0.000 1.028 263 V HN 1.322 nan 8.190 nan 0.000 0.430 264 E N 1.569 121.844 120.200 0.125 0.000 2.352 264 E HA 0.415 4.769 4.350 0.007 0.000 0.280 264 E C -1.258 175.332 176.600 -0.017 0.000 0.930 264 E CA -0.893 55.537 56.400 0.049 0.000 0.765 264 E CB 2.346 32.074 29.700 0.047 0.000 1.219 264 E HN 0.830 nan 8.360 nan 0.000 0.434 265 K N 2.063 122.410 120.400 -0.088 0.000 2.412 265 K HA 0.162 4.486 4.320 0.007 0.000 0.284 265 K C 0.658 177.118 176.600 -0.235 0.000 1.046 265 K CA 0.391 56.568 56.287 -0.183 0.000 0.999 265 K CB 0.959 33.334 32.500 -0.209 0.000 0.941 265 K HN 0.547 nan 8.250 nan 0.000 0.474 266 A N 4.663 127.328 122.820 -0.259 0.000 2.067 266 A HA -0.023 4.301 4.320 0.007 0.000 0.219 266 A C 0.329 177.874 177.584 -0.065 0.000 1.158 266 A CA 1.076 53.011 52.037 -0.170 0.000 0.661 266 A CB -0.616 18.337 19.000 -0.079 0.000 0.801 266 A HN 0.750 nan 8.150 nan 0.000 0.452 267 F N -5.764 114.089 119.950 -0.162 0.000 2.900 267 F HA 0.558 5.090 4.527 0.007 0.000 0.321 267 F C -1.247 174.487 175.800 -0.111 0.000 1.160 267 F CA -1.622 56.278 58.000 -0.167 0.000 0.890 267 F CB 0.666 39.570 39.000 -0.161 0.000 1.334 267 F HN -0.211 nan 8.300 nan 0.000 0.459 268 V N 1.773 121.767 119.914 0.134 0.000 2.532 268 V HA 0.868 4.992 4.120 0.007 0.000 0.295 268 V C 0.617 176.850 176.094 0.232 0.000 1.041 268 V CA 0.365 62.703 62.300 0.064 0.000 0.926 268 V CB 0.425 32.262 31.823 0.023 0.000 0.992 268 V HN 1.763 nan 8.190 nan 0.000 0.457 269 G N 4.000 112.881 108.800 0.133 0.000 2.548 269 G HA2 -0.123 3.841 3.960 0.007 0.000 0.208 269 G HA3 -0.123 3.841 3.960 0.007 0.000 0.208 269 G C 0.228 175.280 174.900 0.254 0.000 1.308 269 G CA 0.122 45.324 45.100 0.170 0.000 0.924 269 G HN 0.539 nan 8.290 nan 0.000 0.540 270 E N 0.698 121.030 120.200 0.220 0.000 2.086 270 E HA 0.362 4.716 4.350 0.007 0.000 0.190 270 E C 1.476 178.258 176.600 0.303 0.000 0.975 270 E CA 1.747 58.266 56.400 0.199 0.000 0.813 270 E CB -0.275 29.483 29.700 0.097 0.000 0.768 270 E HN 2.270 nan 8.360 nan 0.000 0.457 271 G N 1.116 110.024 108.800 0.180 0.000 2.770 271 G HA2 -0.150 3.813 3.960 0.007 0.000 0.686 271 G HA3 -0.150 3.813 3.960 0.007 0.000 0.686 271 G C -0.194 174.602 174.900 -0.174 0.000 1.180 271 G CA -0.430 44.571 45.100 -0.165 0.000 0.767 271 G HN 0.076 nan 8.290 nan 0.000 0.646 272 I N 0.000 120.388 120.570 -0.303 0.000 2.984 272 I HA 0.000 4.174 4.170 0.007 0.000 0.288 272 I CA 0.000 61.194 61.300 -0.176 0.000 1.566 272 I CB 0.000 37.883 38.000 -0.195 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494