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 2vnk_1_A 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 0.000 177.303 177.300 0.005 0.000 1.155 16 P CA 0.000 63.102 63.100 0.003 0.000 0.800 16 P CB 0.000 31.701 31.700 0.002 0.000 0.726 17 D N 0.321 120.726 120.400 0.009 0.000 2.692 17 D HA -0.112 4.527 4.640 -0.002 0.000 0.233 17 D C 0.312 176.619 176.300 0.012 0.000 1.172 17 D CA 1.738 55.745 54.000 0.012 0.000 0.636 17 D CB -0.827 39.979 40.800 0.010 0.000 1.028 17 D HN 0.776 nan 8.370 nan 0.000 0.419 18 A N 0.653 123.481 122.820 0.013 0.000 2.331 18 A HA 0.501 4.819 4.320 -0.002 0.000 0.283 18 A C 0.511 178.110 177.584 0.025 0.000 1.142 18 A CA -0.288 51.757 52.037 0.013 0.000 0.812 18 A CB 1.123 20.128 19.000 0.008 0.000 1.074 18 A HN 0.075 nan 8.150 nan 0.000 0.497 19 Q N 0.411 120.231 119.800 0.034 0.000 2.451 19 Q HA 0.553 4.892 4.340 -0.002 0.000 0.281 19 Q C -0.977 175.057 176.000 0.056 0.000 1.099 19 Q CA -0.451 55.383 55.803 0.052 0.000 0.806 19 Q CB 2.069 30.853 28.738 0.076 0.000 1.419 19 Q HN 0.687 nan 8.270 nan 0.000 0.427 20 T N 0.333 114.925 114.554 0.063 0.000 2.824 20 T HA 0.406 4.754 4.350 -0.002 0.000 0.280 20 T C 0.007 174.760 174.700 0.088 0.000 0.995 20 T CA -0.513 61.622 62.100 0.058 0.000 1.009 20 T CB 1.273 70.168 68.868 0.045 0.000 0.955 20 T HN 0.230 nan 8.240 nan 0.000 0.452 21 V N 4.116 124.080 119.914 0.083 0.000 2.479 21 V HA 0.138 4.256 4.120 -0.002 0.000 0.281 21 V C 1.686 177.843 176.094 0.104 0.000 1.031 21 V CA 0.386 62.760 62.300 0.123 0.000 1.038 21 V CB 0.605 32.469 31.823 0.068 0.000 0.981 21 V HN 1.198 nan 8.190 nan 0.000 0.478 22 T N -0.104 114.525 114.554 0.125 0.000 3.015 22 T HA 0.210 4.558 4.350 -0.002 0.000 0.250 22 T C 0.552 175.311 174.700 0.098 0.000 1.057 22 T CA 0.457 62.614 62.100 0.095 0.000 1.066 22 T CB 0.294 69.213 68.868 0.084 0.000 0.959 22 T HN 0.794 nan 8.240 nan 0.000 0.488 23 S N -0.245 115.534 115.700 0.132 0.000 2.565 23 S HA 0.698 5.167 4.470 -0.002 0.000 0.269 23 S C -1.595 173.113 174.600 0.180 0.000 1.153 23 S CA -0.838 57.438 58.200 0.127 0.000 0.835 23 S CB 2.017 65.282 63.200 0.109 0.000 1.122 23 S HN 0.219 nan 8.310 nan 0.000 0.462 24 V N 1.127 121.128 119.914 0.145 0.000 2.841 24 V HA 0.877 4.996 4.120 -0.002 0.000 0.310 24 V C -0.654 175.487 176.094 0.079 0.000 1.090 24 V CA -0.682 61.714 62.300 0.160 0.000 0.930 24 V CB 2.075 33.967 31.823 0.116 0.000 1.014 24 V HN 1.062 nan 8.190 nan 0.000 0.425 25 R N 1.974 122.488 120.500 0.023 0.000 2.514 25 R HA 0.482 4.821 4.340 -0.002 0.000 0.296 25 R C -1.138 174.930 176.300 -0.386 0.000 1.012 25 R CA -0.336 55.655 56.100 -0.181 0.000 0.897 25 R CB 0.929 31.101 30.300 -0.214 0.000 1.184 25 R HN 0.850 nan 8.270 nan 0.000 0.440 26 H N 3.494 122.389 119.070 -0.291 0.000 2.489 26 H HA 0.138 4.693 4.556 -0.002 0.000 0.322 26 H C -0.142 174.969 175.328 -0.361 0.000 1.091 26 H CA 0.054 55.998 56.048 -0.174 0.000 1.291 26 H CB 1.161 30.878 29.762 -0.075 0.000 1.436 26 H HN 0.690 nan 8.280 nan 0.000 0.480 27 W N 1.385 122.845 121.300 0.265 0.000 2.850 27 W HA -0.017 4.641 4.660 -0.003 0.000 0.260 27 W C 0.936 177.562 176.519 0.178 0.000 1.129 27 W CA 0.509 57.987 57.345 0.221 0.000 1.587 27 W CB 0.589 30.205 29.460 0.259 0.000 1.041 27 W HN 0.514 nan 8.180 nan 0.000 0.614 28 T N -2.785 111.997 114.554 0.380 0.000 2.696 28 T HA 0.158 4.507 4.350 -0.002 0.000 0.291 28 T C 0.207 175.020 174.700 0.189 0.000 1.095 28 T CA -0.042 62.198 62.100 0.233 0.000 1.026 28 T CB 1.366 70.347 68.868 0.190 0.000 1.390 28 T HN -0.009 nan 8.240 nan 0.000 0.513 29 D N 0.033 120.504 120.400 0.118 0.000 2.378 29 D HA 0.011 4.649 4.640 -0.002 0.000 0.227 29 D C 1.427 177.775 176.300 0.080 0.000 1.012 29 D CA 1.097 55.146 54.000 0.081 0.000 0.905 29 D CB -0.549 40.276 40.800 0.041 0.000 0.895 29 D HN 0.763 nan 8.370 nan 0.000 0.532 30 T N -3.035 111.578 114.554 0.098 0.000 3.111 30 T HA 0.386 4.735 4.350 -0.002 0.000 0.284 30 T C 0.311 175.065 174.700 0.091 0.000 0.983 30 T CA -0.567 61.575 62.100 0.069 0.000 0.900 30 T CB -0.047 68.828 68.868 0.012 0.000 1.132 30 T HN 0.059 nan 8.240 nan 0.000 0.531 31 L N 2.064 123.397 121.223 0.184 0.000 2.464 31 L HA 0.785 5.124 4.340 -0.002 0.000 0.266 31 L C -1.432 175.679 176.870 0.403 0.000 0.965 31 L CA -1.359 53.573 54.840 0.153 0.000 0.833 31 L CB 2.265 44.398 42.059 0.122 0.000 1.296 31 L HN 0.364 nan 8.230 nan 0.000 0.405 32 F N 0.485 120.491 119.950 0.092 0.000 2.631 32 F HA 0.861 5.386 4.527 -0.002 0.000 0.308 32 F C -0.574 175.369 175.800 0.237 0.000 1.097 32 F CA -0.953 57.112 58.000 0.108 0.000 0.952 32 F CB 1.547 40.370 39.000 -0.295 0.000 1.307 32 F HN 0.356 nan 8.300 nan 0.000 0.450 33 S N 1.586 117.490 115.700 0.339 0.000 2.607 33 S HA 0.940 5.409 4.470 -0.002 0.000 0.303 33 S C -1.084 173.735 174.600 0.365 0.000 1.086 33 S CA -0.607 57.719 58.200 0.211 0.000 0.995 33 S CB 2.042 65.406 63.200 0.273 0.000 1.084 33 S HN 1.237 nan 8.310 nan 0.000 0.507 34 F N -1.561 118.460 119.950 0.119 0.000 2.686 34 F HA 0.824 5.350 4.527 -0.002 0.000 0.311 34 F C -0.923 174.953 175.800 0.128 0.000 1.128 34 F CA -1.392 56.693 58.000 0.143 0.000 0.946 34 F CB 1.353 40.458 39.000 0.175 0.000 1.336 34 F HN 0.590 nan 8.300 nan 0.000 0.457 35 R N 1.352 121.989 120.500 0.229 0.000 2.686 35 R HA 0.828 5.167 4.340 -0.002 0.000 0.286 35 R C -1.253 175.183 176.300 0.227 0.000 0.969 35 R CA -1.184 54.977 56.100 0.102 0.000 0.898 35 R CB 2.606 32.941 30.300 0.057 0.000 1.183 35 R HN 0.791 nan 8.270 nan 0.000 0.456 36 V N -1.951 118.068 119.914 0.175 0.000 3.102 36 V HA 0.622 4.741 4.120 -0.002 0.000 0.312 36 V C 0.234 176.391 176.094 0.105 0.000 1.135 36 V CA -0.997 61.415 62.300 0.187 0.000 1.022 36 V CB 1.853 33.837 31.823 0.268 0.000 1.056 36 V HN 0.916 nan 8.190 nan 0.000 0.436 37 T N 0.385 114.995 114.554 0.093 0.000 2.903 37 T HA 0.284 4.632 4.350 -0.002 0.000 0.314 37 T C 0.078 174.817 174.700 0.064 0.000 1.078 37 T CA -0.256 61.885 62.100 0.068 0.000 1.114 37 T CB 0.457 69.361 68.868 0.060 0.000 0.987 37 T HN 1.015 nan 8.240 nan 0.000 0.548 38 R N 2.356 122.888 120.500 0.052 0.000 2.346 38 R HA 0.363 4.702 4.340 -0.002 0.000 0.311 38 R C -2.636 173.697 176.300 0.054 0.000 0.983 38 R CA -2.325 53.806 56.100 0.051 0.000 0.880 38 R CB 0.671 31.004 30.300 0.056 0.000 1.100 38 R HN 0.487 nan 8.270 nan 0.000 0.453 39 P HA -0.049 nan 4.420 nan 0.000 0.264 39 P C 0.213 177.545 177.300 0.053 0.000 1.193 39 P CA -0.003 63.126 63.100 0.048 0.000 0.763 39 P CB 0.731 32.457 31.700 0.043 0.000 0.810 40 Q N 2.328 122.156 119.800 0.046 0.000 2.234 40 Q HA -0.146 4.193 4.340 -0.002 0.000 0.206 40 Q C 0.932 176.960 176.000 0.047 0.000 0.980 40 Q CA 2.424 58.254 55.803 0.045 0.000 0.869 40 Q CB -1.733 27.027 28.738 0.037 0.000 0.912 40 Q HN 0.546 nan 8.270 nan 0.000 0.436 41 T N -2.350 112.231 114.554 0.045 0.000 3.069 41 T HA 0.318 4.667 4.350 -0.002 0.000 0.252 41 T C 0.843 175.578 174.700 0.057 0.000 1.053 41 T CA -0.525 61.601 62.100 0.044 0.000 0.964 41 T CB -0.019 68.870 68.868 0.035 0.000 1.005 41 T HN 0.153 nan 8.240 nan 0.000 0.532 42 L N 2.555 123.822 121.223 0.072 0.000 2.534 42 L HA 0.329 4.668 4.340 -0.002 0.000 0.271 42 L C -0.357 176.599 176.870 0.143 0.000 1.178 42 L CA -0.023 54.880 54.840 0.104 0.000 0.907 42 L CB 0.249 42.376 42.059 0.113 0.000 1.164 42 L HN 0.140 nan 8.230 nan 0.000 0.482 43 R N 5.233 125.821 120.500 0.146 0.000 2.561 43 R HA 0.608 4.947 4.340 -0.002 0.000 0.297 43 R C -1.047 175.380 176.300 0.212 0.000 0.969 43 R CA -0.394 55.781 56.100 0.125 0.000 0.879 43 R CB 1.687 32.022 30.300 0.058 0.000 1.178 43 R HN 0.472 nan 8.270 nan 0.000 0.445 44 F N -1.530 118.410 119.950 -0.017 0.000 2.686 44 F HA 0.668 5.194 4.527 -0.002 0.000 0.311 44 F C -1.050 174.737 175.800 -0.022 0.000 1.128 44 F CA -1.299 56.683 58.000 -0.029 0.000 0.946 44 F CB 1.552 40.526 39.000 -0.044 0.000 1.336 44 F HN 0.180 nan 8.300 nan 0.000 0.457 45 R N 1.245 121.763 120.500 0.030 0.000 2.460 45 R HA 0.532 4.871 4.340 -0.002 0.000 0.303 45 R C -0.701 175.634 176.300 0.059 0.000 0.968 45 R CA -1.101 54.959 56.100 -0.067 0.000 0.889 45 R CB 1.852 32.161 30.300 0.015 0.000 1.123 45 R HN 0.782 nan 8.270 nan 0.000 0.455 46 S N 1.178 116.839 115.700 -0.064 0.000 2.626 46 S HA 0.147 4.616 4.470 -0.002 0.000 0.303 46 S C 1.249 175.896 174.600 0.079 0.000 1.256 46 S CA 1.125 59.355 58.200 0.051 0.000 1.069 46 S CB 0.680 63.875 63.200 -0.009 0.000 0.807 46 S HN 0.986 nan 8.310 nan 0.000 0.500 47 G N 2.767 111.611 108.800 0.074 0.000 2.253 47 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.209 47 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.209 47 G C -0.183 174.745 174.900 0.048 0.000 0.997 47 G CA -0.355 44.743 45.100 -0.003 0.000 0.640 47 G HN 0.624 nan 8.290 nan 0.000 0.496 48 E N 0.045 120.311 120.200 0.110 0.000 2.374 48 E HA 0.556 4.905 4.350 -0.002 0.000 0.260 48 E C 0.125 176.764 176.600 0.065 0.000 1.101 48 E CA -0.196 56.242 56.400 0.064 0.000 0.907 48 E CB 0.548 30.284 29.700 0.060 0.000 1.014 48 E HN 0.534 nan 8.360 nan 0.000 0.427 49 F N -0.573 119.367 119.950 -0.016 0.000 2.556 49 F HA 0.680 5.205 4.527 -0.002 0.000 0.327 49 F C -0.577 175.223 175.800 0.000 0.000 1.059 49 F CA -1.117 56.879 58.000 -0.008 0.000 0.953 49 F CB 0.703 39.704 39.000 0.001 0.000 1.227 49 F HN 0.185 nan 8.300 nan 0.000 0.478 50 V N -0.078 119.989 119.914 0.255 0.000 3.141 50 V HA 0.584 4.702 4.120 -0.002 0.000 0.312 50 V C -0.631 175.611 176.094 0.247 0.000 1.157 50 V CA -1.312 61.077 62.300 0.148 0.000 1.041 50 V CB 1.979 33.835 31.823 0.057 0.000 1.071 50 V HN 0.898 nan 8.190 nan 0.000 0.441 51 M N 3.464 123.153 119.600 0.149 0.000 2.146 51 M HA 0.583 5.062 4.480 -0.002 0.000 0.357 51 M C -0.347 175.968 176.300 0.025 0.000 1.261 51 M CA -0.050 55.319 55.300 0.115 0.000 1.106 51 M CB 0.407 33.063 32.600 0.092 0.000 1.612 51 M HN 0.880 nan 8.290 nan 0.000 0.470 52 I N -0.315 120.238 120.570 -0.028 0.000 3.023 52 I HA 1.102 5.271 4.170 -0.002 0.000 0.312 52 I C 0.030 176.096 176.117 -0.085 0.000 1.056 52 I CA -0.707 60.510 61.300 -0.138 0.000 1.033 52 I CB 2.557 40.311 38.000 -0.410 0.000 1.233 52 I HN 0.634 nan 8.210 nan 0.000 0.462 53 G N 2.487 111.230 108.800 -0.095 0.000 2.559 53 G HA2 0.629 4.588 3.960 -0.002 0.000 0.291 53 G HA3 0.629 4.588 3.960 -0.002 0.000 0.291 53 G C -1.846 173.014 174.900 -0.067 0.000 1.424 53 G CA -0.869 44.195 45.100 -0.060 0.000 0.786 53 G HN 0.678 nan 8.290 nan 0.000 0.485 54 L N -0.606 120.588 121.223 -0.048 0.000 2.359 54 L HA 0.590 4.929 4.340 -0.002 0.000 0.256 54 L C -0.348 176.506 176.870 -0.027 0.000 1.026 54 L CA -1.040 53.773 54.840 -0.045 0.000 0.828 54 L CB 2.299 44.326 42.059 -0.054 0.000 1.406 54 L HN 0.330 nan 8.230 nan 0.000 0.413 55 L N 1.115 122.323 121.223 -0.024 0.000 2.371 55 L HA 0.224 4.562 4.340 -0.002 0.000 0.272 55 L C -0.241 176.620 176.870 -0.015 0.000 1.124 55 L CA -0.609 54.221 54.840 -0.017 0.000 0.816 55 L CB 0.928 42.978 42.059 -0.015 0.000 1.129 55 L HN 0.638 nan 8.230 nan 0.000 0.448 56 D N 0.484 120.878 120.400 -0.010 0.000 2.440 56 D HA -0.013 4.626 4.640 -0.002 0.000 0.269 56 D C 0.423 176.717 176.300 -0.009 0.000 1.249 56 D CA -0.445 53.550 54.000 -0.009 0.000 1.055 56 D CB 0.537 41.334 40.800 -0.005 0.000 1.104 56 D HN 0.373 nan 8.370 nan 0.000 0.561 57 D N -1.191 119.203 120.400 -0.008 0.000 2.310 57 D HA -0.085 4.554 4.640 -0.002 0.000 0.212 57 D C 0.517 176.812 176.300 -0.009 0.000 0.965 57 D CA 0.633 54.627 54.000 -0.010 0.000 0.879 57 D CB -0.128 40.666 40.800 -0.009 0.000 0.921 57 D HN 0.337 nan 8.370 nan 0.000 0.510 58 N N -0.311 118.385 118.700 -0.007 0.000 2.230 58 N HA 0.105 4.844 4.740 -0.002 0.000 0.202 58 N C 1.225 176.731 175.510 -0.006 0.000 1.119 58 N CA 0.509 53.556 53.050 -0.006 0.000 0.851 58 N CB 1.330 39.815 38.487 -0.004 0.000 0.990 58 N HN 0.149 nan 8.380 nan 0.000 0.497 59 G N 1.013 109.809 108.800 -0.007 0.000 2.143 59 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.248 59 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.248 59 G C -0.060 174.836 174.900 -0.005 0.000 0.991 59 G CA 0.041 45.137 45.100 -0.007 0.000 0.689 59 G HN 0.150 nan 8.290 nan 0.000 0.522 60 K N 0.640 121.037 120.400 -0.005 0.000 2.130 60 K HA 0.455 4.774 4.320 -0.002 0.000 0.268 60 K C -2.572 174.026 176.600 -0.003 0.000 0.983 60 K CA -1.978 54.308 56.287 -0.003 0.000 0.893 60 K CB 1.650 34.149 32.500 -0.001 0.000 1.066 60 K HN 0.031 nan 8.250 nan 0.000 0.450 61 P HA 0.185 nan 4.420 nan 0.000 0.271 61 P C -0.394 176.906 177.300 -0.000 0.000 1.216 61 P CA 0.025 63.124 63.100 -0.003 0.000 0.776 61 P CB 0.393 32.093 31.700 -0.001 0.000 0.881 62 I N 3.766 124.335 120.570 -0.002 0.000 2.371 62 I HA 0.287 4.456 4.170 -0.002 0.000 0.282 62 I C 0.065 176.186 176.117 0.007 0.000 1.031 62 I CA -0.334 60.968 61.300 0.003 0.000 1.180 62 I CB 0.496 38.497 38.000 0.002 0.000 1.336 62 I HN 0.077 nan 8.210 nan 0.000 0.467 63 M N 6.206 125.816 119.600 0.016 0.000 2.336 63 M HA 0.587 5.065 4.480 -0.002 0.000 0.342 63 M C -0.398 175.929 176.300 0.045 0.000 1.128 63 M CA -0.549 54.767 55.300 0.026 0.000 1.016 63 M CB 1.741 34.357 32.600 0.027 0.000 1.665 63 M HN 0.392 nan 8.290 nan 0.000 0.445 64 R N 0.950 121.495 120.500 0.075 0.000 2.651 64 R HA 0.701 5.039 4.340 -0.002 0.000 0.278 64 R C -1.016 175.374 176.300 0.150 0.000 1.010 64 R CA -0.808 55.353 56.100 0.102 0.000 0.896 64 R CB 1.808 32.207 30.300 0.164 0.000 1.211 64 R HN 0.842 nan 8.270 nan 0.000 0.456 65 A N 2.503 125.355 122.820 0.054 0.000 2.440 65 A HA 0.501 4.820 4.320 -0.002 0.000 0.251 65 A C -1.093 176.485 177.584 -0.011 0.000 1.089 65 A CA 0.327 52.390 52.037 0.043 0.000 0.779 65 A CB 0.092 18.951 19.000 -0.235 0.000 1.022 65 A HN 0.559 nan 8.150 nan 0.000 0.492 66 Y N 0.811 121.118 120.300 0.012 0.000 2.421 66 Y HA 0.324 4.873 4.550 -0.002 0.000 0.339 66 Y C 0.493 176.509 175.900 0.194 0.000 0.996 66 Y CA -0.277 57.844 58.100 0.034 0.000 1.046 66 Y CB 2.237 40.650 38.460 -0.077 0.000 1.226 66 Y HN 0.691 nan 8.280 nan 0.000 0.445 67 S N 3.873 119.702 115.700 0.216 0.000 2.562 67 S HA 0.322 4.790 4.470 -0.002 0.000 0.281 67 S C -0.025 174.667 174.600 0.154 0.000 1.333 67 S CA -0.365 57.934 58.200 0.165 0.000 1.052 67 S CB 0.174 63.370 63.200 -0.006 0.000 0.884 67 S HN 0.419 nan 8.310 nan 0.000 0.506 68 I N 2.430 122.973 120.570 -0.045 0.000 2.396 68 I HA 0.160 4.329 4.170 -0.002 0.000 0.289 68 I C 1.118 177.064 176.117 -0.285 0.000 1.056 68 I CA -0.272 60.798 61.300 -0.383 0.000 1.365 68 I CB 0.970 38.589 38.000 -0.635 0.000 1.407 68 I HN 0.820 nan 8.210 nan 0.000 0.509 69 A N 4.596 127.201 122.820 -0.358 0.000 2.178 69 A HA 0.063 4.381 4.320 -0.002 0.000 0.211 69 A C 1.026 178.496 177.584 -0.190 0.000 1.157 69 A CA 0.190 52.107 52.037 -0.200 0.000 0.780 69 A CB -0.207 18.720 19.000 -0.122 0.000 0.828 69 A HN 0.700 nan 8.150 nan 0.000 0.476 70 S N 0.842 116.385 115.700 -0.262 0.000 2.578 70 S HA 0.583 5.051 4.470 -0.002 0.000 0.283 70 S C -2.767 171.727 174.600 -0.177 0.000 1.195 70 S CA -1.725 56.324 58.200 -0.251 0.000 1.050 70 S CB 1.425 64.448 63.200 -0.297 0.000 1.012 70 S HN 0.212 nan 8.310 nan 0.000 0.511 71 P HA 0.203 nan 4.420 nan 0.000 0.274 71 P C 0.650 177.659 177.300 -0.485 0.000 1.237 71 P CA -0.321 62.544 63.100 -0.392 0.000 0.793 71 P CB 0.683 32.032 31.700 -0.586 0.000 0.977 72 A N 2.774 125.269 122.820 -0.542 0.000 2.032 72 A HA -0.160 4.159 4.320 -0.002 0.000 0.221 72 A C 1.934 179.286 177.584 -0.386 0.000 1.165 72 A CA 1.426 52.939 52.037 -0.874 0.000 0.645 72 A CB -1.587 16.921 19.000 -0.821 0.000 0.807 72 A HN 0.832 nan 8.150 nan 0.000 0.453 73 W N -0.333 120.879 121.300 -0.146 0.000 2.678 73 W HA 0.114 4.774 4.660 -0.001 0.000 0.256 73 W C -0.195 176.313 176.519 -0.018 0.000 1.280 73 W CA 0.220 57.524 57.345 -0.069 0.000 1.345 73 W CB -0.701 28.734 29.460 -0.042 0.000 1.118 73 W HN 0.206 nan 8.180 nan 0.000 0.629 74 D N 2.399 122.506 120.400 -0.488 0.000 2.389 74 D HA -0.016 4.622 4.640 -0.002 0.000 0.247 74 D C 0.742 177.008 176.300 -0.057 0.000 1.128 74 D CA 0.342 54.093 54.000 -0.415 0.000 0.884 74 D CB 1.353 41.721 40.800 -0.720 0.000 1.194 74 D HN 0.111 nan 8.370 nan 0.000 0.441 75 E N 1.671 121.902 120.200 0.052 0.000 2.427 75 E HA -0.021 4.328 4.350 -0.002 0.000 0.196 75 E C -0.011 176.611 176.600 0.037 0.000 1.028 75 E CA 0.517 56.958 56.400 0.069 0.000 0.864 75 E CB 0.487 30.246 29.700 0.097 0.000 0.813 75 E HN 0.525 nan 8.360 nan 0.000 0.514 76 E N 0.040 120.238 120.200 -0.002 0.000 2.299 76 E HA 0.440 4.788 4.350 -0.002 0.000 0.260 76 E C -0.822 175.724 176.600 -0.089 0.000 0.944 76 E CA -0.686 55.704 56.400 -0.017 0.000 0.815 76 E CB 1.949 31.648 29.700 -0.002 0.000 1.252 76 E HN -0.050 nan 8.360 nan 0.000 0.418 77 L N 1.578 122.729 121.223 -0.121 0.000 2.287 77 L HA 0.387 4.726 4.340 -0.002 0.000 0.287 77 L C -0.092 176.501 176.870 -0.461 0.000 1.022 77 L CA -0.380 54.274 54.840 -0.311 0.000 0.814 77 L CB 1.313 43.203 42.059 -0.282 0.000 1.217 77 L HN 0.502 nan 8.230 nan 0.000 0.420 78 E N 2.423 122.261 120.200 -0.604 0.000 2.242 78 E HA 0.602 4.951 4.350 -0.002 0.000 0.275 78 E C -1.587 174.385 176.600 -1.047 0.000 1.002 78 E CA -0.534 55.517 56.400 -0.581 0.000 0.841 78 E CB 1.213 30.738 29.700 -0.290 0.000 1.109 78 E HN 0.288 nan 8.360 nan 0.000 0.394 79 F N 2.380 121.990 119.950 -0.566 0.000 2.578 79 F HA 0.322 4.848 4.527 -0.002 0.000 0.311 79 F C -1.110 174.419 175.800 -0.453 0.000 1.094 79 F CA -0.831 56.819 58.000 -0.582 0.000 0.923 79 F CB 1.366 39.754 39.000 -1.019 0.000 1.230 79 F HN 0.385 nan 8.300 nan 0.000 0.450 80 Y N 2.044 122.207 120.300 -0.228 0.000 2.328 80 Y HA 0.628 5.176 4.550 -0.002 0.000 0.333 80 Y C -0.634 175.141 175.900 -0.208 0.000 0.958 80 Y CA -0.986 56.876 58.100 -0.396 0.000 1.167 80 Y CB 1.466 39.586 38.460 -0.566 0.000 1.151 80 Y HN 0.511 nan 8.280 nan 0.000 0.470 81 S N 6.397 121.736 115.700 -0.602 0.000 2.513 81 S HA 0.595 5.063 4.470 -0.002 0.000 0.299 81 S C -0.946 173.331 174.600 -0.539 0.000 1.087 81 S CA -0.667 57.250 58.200 -0.472 0.000 1.012 81 S CB 0.765 63.610 63.200 -0.593 0.000 1.044 81 S HN 0.680 nan 8.310 nan 0.000 0.485 82 I N 3.337 123.728 120.570 -0.299 0.000 2.882 82 I HA 0.344 4.513 4.170 -0.002 0.000 0.286 82 I C -0.395 175.753 176.117 0.051 0.000 1.139 82 I CA 0.303 61.498 61.300 -0.175 0.000 1.379 82 I CB 0.564 38.436 38.000 -0.213 0.000 1.410 82 I HN 0.629 nan 8.210 nan 0.000 0.594 83 K N 5.625 126.074 120.400 0.082 0.000 2.449 83 K HA 0.488 4.807 4.320 -0.002 0.000 0.257 83 K C -1.460 175.146 176.600 0.009 0.000 0.989 83 K CA -0.663 55.690 56.287 0.110 0.000 0.916 83 K CB 1.569 34.136 32.500 0.112 0.000 1.136 83 K HN 0.294 nan 8.250 nan 0.000 0.439 84 V N 5.024 124.934 119.914 -0.007 0.000 2.350 84 V HA 0.238 4.356 4.120 -0.002 0.000 0.276 84 V C -2.012 174.068 176.094 -0.024 0.000 1.028 84 V CA -2.130 60.148 62.300 -0.035 0.000 0.860 84 V CB 0.893 32.685 31.823 -0.051 0.000 0.990 84 V HN 0.643 nan 8.190 nan 0.000 0.453 85 P HA 0.180 nan 4.420 nan 0.000 0.271 85 P C 0.288 177.579 177.300 -0.015 0.000 1.226 85 P CA 0.536 63.625 63.100 -0.017 0.000 0.765 85 P CB 0.630 32.322 31.700 -0.014 0.000 0.835 86 D N 0.842 121.237 120.400 -0.008 0.000 2.876 86 D HA -0.127 4.512 4.640 -0.002 0.000 0.196 86 D C 0.038 176.333 176.300 -0.008 0.000 1.014 86 D CA 1.286 55.282 54.000 -0.007 0.000 1.012 86 D CB -1.988 38.807 40.800 -0.008 0.000 1.080 86 D HN 0.516 nan 8.370 nan 0.000 0.438 87 G N 1.368 110.161 108.800 -0.011 0.000 2.354 87 G HA2 0.433 4.392 3.960 -0.002 0.000 0.266 87 G HA3 0.433 4.392 3.960 -0.002 0.000 0.266 87 G C -1.297 173.604 174.900 0.000 0.000 1.242 87 G CA -0.391 44.704 45.100 -0.009 0.000 0.923 87 G HN 0.126 nan 8.290 nan 0.000 0.476 88 P HA -0.178 nan 4.420 nan 0.000 0.216 88 P C 1.940 179.245 177.300 0.008 0.000 1.157 88 P CA 0.467 63.570 63.100 0.005 0.000 0.880 88 P CB 0.275 31.978 31.700 0.005 0.000 0.791 89 L N -0.751 120.483 121.223 0.019 0.000 2.034 89 L HA -0.044 4.295 4.340 -0.002 0.000 0.203 89 L C 2.177 179.065 176.870 0.030 0.000 1.074 89 L CA 2.592 57.448 54.840 0.027 0.000 0.748 89 L CB -1.781 40.313 42.059 0.059 0.000 0.905 89 L HN 0.022 nan 8.230 nan 0.000 0.439 90 T N -3.266 111.319 114.554 0.053 0.000 3.023 90 T HA -0.075 4.274 4.350 -0.002 0.000 0.266 90 T C 1.977 176.673 174.700 -0.006 0.000 1.093 90 T CA 0.911 63.058 62.100 0.078 0.000 1.129 90 T CB -0.856 68.095 68.868 0.138 0.000 0.899 90 T HN 0.501 nan 8.240 nan 0.000 0.491 91 S N 1.894 117.584 115.700 -0.017 0.000 2.419 91 S HA -0.104 4.365 4.470 -0.002 0.000 0.233 91 S C 2.158 176.735 174.600 -0.039 0.000 1.016 91 S CA 0.556 58.734 58.200 -0.037 0.000 0.974 91 S CB -0.406 62.794 63.200 -0.001 0.000 0.786 91 S HN 0.607 nan 8.310 nan 0.000 0.492 92 R N -0.129 120.357 120.500 -0.022 0.000 2.087 92 R HA 0.344 4.683 4.340 -0.002 0.000 0.216 92 R C 2.293 178.543 176.300 -0.083 0.000 1.114 92 R CA 0.709 56.808 56.100 -0.002 0.000 1.002 92 R CB -0.568 29.727 30.300 -0.007 0.000 0.903 92 R HN 0.322 nan 8.270 nan 0.000 0.445 93 L N 2.290 123.454 121.223 -0.098 0.000 2.141 93 L HA -0.169 4.169 4.340 -0.002 0.000 0.209 93 L C 2.343 179.005 176.870 -0.347 0.000 1.094 93 L CA 1.653 56.409 54.840 -0.139 0.000 0.763 93 L CB -0.387 41.667 42.059 -0.008 0.000 0.908 93 L HN 0.209 nan 8.230 nan 0.000 0.437 94 Q N -2.165 117.326 119.800 -0.516 0.000 2.368 94 Q HA -0.221 4.117 4.340 -0.002 0.000 0.210 94 Q C 0.933 176.469 176.000 -0.772 0.000 0.982 94 Q CA 1.655 56.830 55.803 -1.047 0.000 0.884 94 Q CB -0.520 27.771 28.738 -0.744 0.000 0.933 94 Q HN 0.561 nan 8.270 nan 0.000 0.460 95 H N -0.218 118.672 119.070 -0.300 0.000 2.529 95 H HA 0.313 4.868 4.556 -0.002 0.000 0.277 95 H C 0.271 175.494 175.328 -0.175 0.000 1.004 95 H CA -0.491 55.439 56.048 -0.197 0.000 1.167 95 H CB 0.202 29.878 29.762 -0.143 0.000 1.445 95 H HN 0.274 nan 8.280 nan 0.000 0.554 96 I N 1.657 122.132 120.570 -0.157 0.000 2.836 96 I HA 0.012 4.180 4.170 -0.002 0.000 0.285 96 I C -0.196 175.871 176.117 -0.083 0.000 1.174 96 I CA 0.130 61.345 61.300 -0.142 0.000 1.405 96 I CB 0.500 38.345 38.000 -0.259 0.000 1.385 96 I HN -0.088 nan 8.210 nan 0.000 0.594 97 K N 4.384 124.752 120.400 -0.053 0.000 2.340 97 K HA 0.469 4.788 4.320 -0.002 0.000 0.244 97 K C -1.194 175.403 176.600 -0.004 0.000 0.973 97 K CA -0.591 55.687 56.287 -0.015 0.000 0.828 97 K CB 2.025 34.517 32.500 -0.013 0.000 1.226 97 K HN 0.302 nan 8.250 nan 0.000 0.437 98 V N 2.322 122.248 119.914 0.020 0.000 2.720 98 V HA 0.114 4.233 4.120 -0.002 0.000 0.307 98 V C 1.470 177.576 176.094 0.019 0.000 1.071 98 V CA 2.133 64.453 62.300 0.032 0.000 1.199 98 V CB 0.228 32.074 31.823 0.039 0.000 0.900 98 V HN 1.010 nan 8.190 nan 0.000 0.494 99 G N 3.348 112.162 108.800 0.024 0.000 2.241 99 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.244 99 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.244 99 G C 0.146 175.050 174.900 0.006 0.000 0.998 99 G CA 0.245 45.354 45.100 0.016 0.000 0.621 99 G HN 0.665 nan 8.290 nan 0.000 0.519 100 E N 0.383 120.581 120.200 -0.004 0.000 2.342 100 E HA 0.572 4.921 4.350 -0.002 0.000 0.257 100 E C 0.234 176.825 176.600 -0.015 0.000 1.150 100 E CA -0.187 56.202 56.400 -0.018 0.000 0.926 100 E CB 0.514 30.192 29.700 -0.037 0.000 1.074 100 E HN 0.465 nan 8.360 nan 0.000 0.449 101 Q N 0.617 120.402 119.800 -0.024 0.000 2.387 101 Q HA 0.540 4.879 4.340 -0.002 0.000 0.273 101 Q C -0.578 175.399 176.000 -0.038 0.000 1.089 101 Q CA -0.680 55.114 55.803 -0.015 0.000 0.824 101 Q CB 2.271 31.006 28.738 -0.006 0.000 1.367 101 Q HN 0.476 nan 8.270 nan 0.000 0.443 102 I N -2.280 118.274 120.570 -0.027 0.000 2.957 102 I HA 0.590 4.758 4.170 -0.002 0.000 0.310 102 I C -0.661 175.439 176.117 -0.029 0.000 1.063 102 I CA -1.302 59.968 61.300 -0.050 0.000 1.033 102 I CB 1.441 39.399 38.000 -0.070 0.000 1.230 102 I HN 0.478 nan 8.210 nan 0.000 0.447 103 I N 3.360 123.905 120.570 -0.042 0.000 2.428 103 I HA 0.376 4.544 4.170 -0.002 0.000 0.289 103 I C -0.674 175.422 176.117 -0.034 0.000 1.019 103 I CA -0.326 60.957 61.300 -0.027 0.000 1.351 103 I CB 1.492 39.477 38.000 -0.026 0.000 1.412 103 I HN 0.434 nan 8.210 nan 0.000 0.513 104 L N 6.589 127.806 121.223 -0.011 0.000 2.441 104 L HA 0.436 4.775 4.340 -0.002 0.000 0.270 104 L C -0.723 176.152 176.870 0.009 0.000 0.973 104 L CA -0.607 54.230 54.840 -0.005 0.000 0.842 104 L CB 0.925 43.001 42.059 0.029 0.000 1.239 104 L HN 0.472 nan 8.230 nan 0.000 0.406 105 R N 5.656 126.161 120.500 0.008 0.000 2.242 105 R HA 0.303 4.642 4.340 -0.002 0.000 0.334 105 R C -2.263 174.043 176.300 0.010 0.000 1.071 105 R CA -2.000 54.107 56.100 0.012 0.000 0.922 105 R CB 0.448 30.758 30.300 0.017 0.000 1.023 105 R HN 0.383 nan 8.270 nan 0.000 0.458 106 P HA 0.131 nan 4.420 nan 0.000 0.218 106 P C -0.657 176.643 177.300 -0.000 0.000 1.793 106 P CA -0.123 62.981 63.100 0.007 0.000 0.941 106 P CB 0.270 31.982 31.700 0.020 0.000 1.919 107 K N 2.134 122.522 120.400 -0.019 0.000 2.687 107 K HA 0.323 4.641 4.320 -0.002 0.000 0.197 107 K C -2.655 173.894 176.600 -0.086 0.000 1.049 107 K CA -1.576 54.690 56.287 -0.034 0.000 1.030 107 K CB 1.944 34.427 32.500 -0.027 0.000 1.261 107 K HN 0.233 nan 8.250 nan 0.000 0.565 108 P HA 0.244 nan 4.420 nan 0.000 0.275 108 P C -0.023 177.146 177.300 -0.218 0.000 1.227 108 P CA -0.361 62.650 63.100 -0.148 0.000 0.781 108 P CB 1.241 32.924 31.700 -0.028 0.000 0.906 109 V N -2.107 117.541 119.914 -0.443 0.000 3.203 109 V HA 0.990 5.109 4.120 -0.002 0.000 0.305 109 V C -0.331 175.427 176.094 -0.559 0.000 1.361 109 V CA -0.406 61.620 62.300 -0.456 0.000 1.066 109 V CB 1.293 32.823 31.823 -0.488 0.000 1.085 109 V HN 1.016 nan 8.190 nan 0.000 0.456 110 G N -0.504 108.146 108.800 -0.250 0.000 2.375 110 G HA2 0.331 4.290 3.960 -0.002 0.000 0.663 110 G HA3 0.331 4.290 3.960 -0.002 0.000 0.663 110 G C -0.090 174.854 174.900 0.074 0.000 1.391 110 G CA 0.309 45.426 45.100 0.029 0.000 0.949 110 G HN 1.760 nan 8.290 nan 0.000 0.646 111 T N 0.113 114.746 114.554 0.132 0.000 3.069 111 T HA 0.264 4.613 4.350 -0.002 0.000 0.252 111 T C 1.410 176.186 174.700 0.127 0.000 1.053 111 T CA 0.237 62.402 62.100 0.109 0.000 0.964 111 T CB -0.418 68.513 68.868 0.104 0.000 1.005 111 T HN 0.467 nan 8.240 nan 0.000 0.532 112 L N 3.460 124.763 121.223 0.132 0.000 2.511 112 L HA 0.350 4.689 4.340 -0.002 0.000 0.239 112 L C -0.223 176.723 176.870 0.126 0.000 1.400 112 L CA -0.546 54.378 54.840 0.140 0.000 1.226 112 L CB -0.628 41.474 42.059 0.071 0.000 1.475 112 L HN 0.149 nan 8.230 nan 0.000 0.428 113 V N -2.784 117.210 119.914 0.134 0.000 2.925 113 V HA 0.399 4.517 4.120 -0.002 0.000 0.311 113 V C 1.034 177.216 176.094 0.148 0.000 1.104 113 V CA -0.802 61.571 62.300 0.122 0.000 0.954 113 V CB 2.283 34.160 31.823 0.089 0.000 1.022 113 V HN 0.255 nan 8.190 nan 0.000 0.427 114 I N 0.469 121.136 120.570 0.162 0.000 2.335 114 I HA -0.146 4.023 4.170 -0.002 0.000 0.251 114 I C 1.873 178.092 176.117 0.170 0.000 1.129 114 I CA 1.767 63.190 61.300 0.206 0.000 1.402 114 I CB -0.171 37.971 38.000 0.236 0.000 1.069 114 I HN 0.772 nan 8.210 nan 0.000 0.424 115 D N 0.992 121.463 120.400 0.117 0.000 2.263 115 D HA -0.089 4.549 4.640 -0.002 0.000 0.208 115 D C 1.950 178.299 176.300 0.082 0.000 0.971 115 D CA 1.149 55.200 54.000 0.085 0.000 0.867 115 D CB -0.000 40.835 40.800 0.059 0.000 0.929 115 D HN 0.369 nan 8.370 nan 0.000 0.492 116 A N -0.229 122.649 122.820 0.095 0.000 2.278 116 A HA 0.231 4.550 4.320 -0.002 0.000 0.212 116 A C 0.672 178.311 177.584 0.091 0.000 1.213 116 A CA 0.030 52.116 52.037 0.082 0.000 0.840 116 A CB -0.057 18.994 19.000 0.085 0.000 0.866 116 A HN 0.117 nan 8.150 nan 0.000 0.489 117 L N -0.309 120.986 121.223 0.121 0.000 2.354 117 L HA 0.452 4.790 4.340 -0.002 0.000 0.269 117 L C -0.393 176.553 176.870 0.126 0.000 1.005 117 L CA -0.939 53.984 54.840 0.138 0.000 0.819 117 L CB 1.950 44.133 42.059 0.206 0.000 1.311 117 L HN 0.101 nan 8.230 nan 0.000 0.423 118 L N 3.738 125.023 121.223 0.104 0.000 2.483 118 L HA 0.131 4.470 4.340 -0.002 0.000 0.276 118 L C -1.800 175.133 176.870 0.104 0.000 1.213 118 L CA -1.416 53.473 54.840 0.081 0.000 0.843 118 L CB 0.071 42.167 42.059 0.063 0.000 1.107 118 L HN 0.332 nan 8.230 nan 0.000 0.487 119 P HA 0.117 nan 4.420 nan 0.000 0.267 119 P C -0.246 177.046 177.300 -0.014 0.000 1.200 119 P CA 0.025 63.093 63.100 -0.053 0.000 0.772 119 P CB 0.968 32.610 31.700 -0.096 0.000 0.855 120 G N 1.431 110.178 108.800 -0.088 0.000 2.731 120 G HA2 0.402 4.360 3.960 -0.002 0.000 0.309 120 G HA3 0.402 4.360 3.960 -0.002 0.000 0.309 120 G C -0.123 174.773 174.900 -0.006 0.000 1.273 120 G CA -0.442 44.698 45.100 0.067 0.000 0.798 120 G HN 0.229 nan 8.290 nan 0.000 0.509 121 K N -0.534 119.961 120.400 0.158 0.000 2.399 121 K HA 0.325 4.643 4.320 -0.002 0.000 0.196 121 K C 0.789 177.543 176.600 0.256 0.000 1.117 121 K CA 0.368 56.736 56.287 0.134 0.000 0.965 121 K CB 0.811 33.346 32.500 0.058 0.000 0.983 121 K HN 0.401 nan 8.250 nan 0.000 0.531 122 R N 0.473 121.135 120.500 0.270 0.000 2.686 122 R HA 0.459 4.797 4.340 -0.002 0.000 0.283 122 R C -1.323 174.891 176.300 -0.143 0.000 0.978 122 R CA -0.969 55.150 56.100 0.032 0.000 0.897 122 R CB 1.881 32.128 30.300 -0.088 0.000 1.192 122 R HN -0.135 nan 8.270 nan 0.000 0.457 123 L N 2.455 123.342 121.223 -0.561 0.000 2.376 123 L HA 0.529 4.867 4.340 -0.002 0.000 0.275 123 L C -1.813 174.592 176.870 -0.775 0.000 0.987 123 L CA -0.487 53.863 54.840 -0.816 0.000 0.828 123 L CB 1.148 42.315 42.059 -1.487 0.000 1.249 123 L HN 0.548 nan 8.230 nan 0.000 0.409 124 W N 5.163 126.139 121.300 -0.540 0.000 2.478 124 W HA 0.567 5.226 4.660 -0.002 0.000 0.318 124 W C -0.861 175.402 176.519 -0.426 0.000 1.062 124 W CA -0.277 56.800 57.345 -0.447 0.000 1.210 124 W CB 1.241 30.565 29.460 -0.227 0.000 1.325 124 W HN 0.287 nan 8.180 nan 0.000 0.496 125 F N 4.213 124.046 119.950 -0.195 0.000 2.426 125 F HA 0.526 5.052 4.527 -0.003 0.000 0.348 125 F C -0.024 175.563 175.800 -0.356 0.000 1.124 125 F CA -1.149 56.440 58.000 -0.684 0.000 1.008 125 F CB 0.844 39.169 39.000 -1.125 0.000 1.139 125 F HN -0.152 nan 8.300 nan 0.000 0.452 126 L N 4.474 125.690 121.223 -0.013 0.000 2.345 126 L HA 0.789 5.128 4.340 -0.002 0.000 0.274 126 L C -0.446 176.692 176.870 0.446 0.000 0.999 126 L CA -0.581 54.412 54.840 0.254 0.000 0.849 126 L CB 1.489 43.684 42.059 0.227 0.000 1.220 126 L HN 0.691 nan 8.230 nan 0.000 0.422 127 A N 1.837 124.897 122.820 0.400 0.000 2.475 127 A HA 0.844 5.163 4.320 -0.002 0.000 0.301 127 A C -0.780 176.860 177.584 0.093 0.000 1.059 127 A CA -0.530 51.681 52.037 0.290 0.000 0.710 127 A CB 2.317 21.558 19.000 0.402 0.000 1.288 127 A HN 0.432 nan 8.150 nan 0.000 0.408 128 T N 0.303 114.708 114.554 -0.248 0.000 2.876 128 T HA 0.622 4.970 4.350 -0.002 0.000 0.289 128 T C 0.797 175.523 174.700 0.043 0.000 1.014 128 T CA 1.299 63.294 62.100 -0.175 0.000 0.986 128 T CB 0.817 69.338 68.868 -0.579 0.000 1.021 128 T HN 2.646 nan 8.240 nan 0.000 0.458 129 G N 3.235 112.128 108.800 0.155 0.000 2.611 129 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.301 129 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.301 129 G C 1.219 176.298 174.900 0.300 0.000 1.233 129 G CA 1.344 46.554 45.100 0.183 0.000 0.993 129 G HN 1.644 nan 8.290 nan 0.000 0.553 130 T N -0.758 113.869 114.554 0.121 0.000 3.098 130 T HA 0.272 4.620 4.350 -0.002 0.000 0.266 130 T C 2.342 177.100 174.700 0.097 0.000 1.145 130 T CA 1.415 63.568 62.100 0.089 0.000 1.092 130 T CB -0.368 68.397 68.868 -0.172 0.000 0.908 130 T HN 1.800 nan 8.240 nan 0.000 0.526 131 G N 1.314 110.159 108.800 0.076 0.000 2.564 131 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.216 131 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.216 131 G C 1.244 176.140 174.900 -0.006 0.000 1.124 131 G CA 0.361 45.465 45.100 0.007 0.000 0.764 131 G HN 0.633 nan 8.290 nan 0.000 0.550 132 I N 0.352 120.921 120.570 -0.001 0.000 2.830 132 I HA 0.032 4.201 4.170 -0.002 0.000 0.263 132 I C 2.880 178.929 176.117 -0.112 0.000 1.230 132 I CA 0.806 62.052 61.300 -0.090 0.000 1.480 132 I CB 0.009 37.704 38.000 -0.508 0.000 1.095 132 I HN 0.226 nan 8.210 nan 0.000 0.455 133 A N 2.599 125.387 122.820 -0.055 0.000 1.881 133 A HA -0.208 4.110 4.320 -0.002 0.000 0.219 133 A C 0.007 177.461 177.584 -0.218 0.000 1.215 133 A CA 2.427 54.429 52.037 -0.057 0.000 0.648 133 A CB -2.324 16.683 19.000 0.011 0.000 0.832 133 A HN 0.413 nan 8.150 nan 0.000 0.455 134 P HA -0.107 nan 4.420 nan 0.000 0.222 134 P C 1.003 177.937 177.300 -0.611 0.000 1.147 134 P CA 1.016 63.799 63.100 -0.528 0.000 0.790 134 P CB -0.270 31.018 31.700 -0.687 0.000 0.780 135 F N -0.086 119.687 119.950 -0.295 0.000 2.664 135 F HA 0.229 4.754 4.527 -0.002 0.000 0.296 135 F C 2.581 178.211 175.800 -0.284 0.000 1.125 135 F CA 0.183 57.897 58.000 -0.478 0.000 1.444 135 F CB -0.791 37.908 39.000 -0.503 0.000 1.114 135 F HN -0.108 nan 8.300 nan 0.000 0.576 136 A N -0.396 122.364 122.820 -0.100 0.000 1.972 136 A HA -0.199 4.119 4.320 -0.002 0.000 0.219 136 A C 2.322 179.845 177.584 -0.102 0.000 1.169 136 A CA 2.061 54.025 52.037 -0.121 0.000 0.635 136 A CB -0.858 18.088 19.000 -0.090 0.000 0.810 136 A HN 0.327 nan 8.150 nan 0.000 0.446 137 S N -0.662 114.970 115.700 -0.112 0.000 2.336 137 S HA -0.005 4.464 4.470 -0.002 0.000 0.216 137 S C 1.905 176.479 174.600 -0.043 0.000 1.032 137 S CA 1.146 59.294 58.200 -0.088 0.000 0.973 137 S CB -0.420 62.742 63.200 -0.063 0.000 0.888 137 S HN 0.472 nan 8.310 nan 0.000 0.455 138 L N 0.984 122.162 121.223 -0.076 0.000 2.131 138 L HA -0.014 4.325 4.340 -0.002 0.000 0.210 138 L C 2.606 179.539 176.870 0.105 0.000 1.092 138 L CA 1.073 55.898 54.840 -0.025 0.000 0.759 138 L CB -0.372 41.569 42.059 -0.197 0.000 0.903 138 L HN 0.397 nan 8.230 nan 0.000 0.435 139 M N -0.996 118.680 119.600 0.127 0.000 2.374 139 M HA -0.142 4.337 4.480 -0.002 0.000 0.264 139 M C 1.541 178.038 176.300 0.329 0.000 1.067 139 M CA 1.428 56.889 55.300 0.268 0.000 1.103 139 M CB -0.087 32.632 32.600 0.197 0.000 1.402 139 M HN 0.152 nan 8.290 nan 0.000 0.444 140 R N -0.218 120.421 120.500 0.232 0.000 2.427 140 R HA 0.094 4.433 4.340 -0.002 0.000 0.262 140 R C -0.090 176.461 176.300 0.418 0.000 0.943 140 R CA -0.079 56.210 56.100 0.315 0.000 1.081 140 R CB 0.177 30.597 30.300 0.200 0.000 1.166 140 R HN 0.040 nan 8.270 nan 0.000 0.534 141 E N 1.513 121.901 120.200 0.313 0.000 2.115 141 E HA 0.166 4.515 4.350 -0.002 0.000 0.282 141 E C -1.938 174.843 176.600 0.301 0.000 0.987 141 E CA -2.862 53.703 56.400 0.276 0.000 0.797 141 E CB 1.374 31.159 29.700 0.141 0.000 1.086 141 E HN -0.183 nan 8.360 nan 0.000 0.397 142 P HA -0.201 nan 4.420 nan 0.000 0.216 142 P C 0.661 178.087 177.300 0.210 0.000 1.153 142 P CA 1.249 64.506 63.100 0.263 0.000 0.858 142 P CB 0.299 32.082 31.700 0.139 0.000 0.789 143 E N -0.684 119.605 120.200 0.148 0.000 2.130 143 E HA -0.231 4.118 4.350 -0.002 0.000 0.196 143 E C 2.007 178.684 176.600 0.129 0.000 0.998 143 E CA 1.355 57.825 56.400 0.117 0.000 0.806 143 E CB -0.473 29.290 29.700 0.106 0.000 0.738 143 E HN 0.160 nan 8.360 nan 0.000 0.459 144 A N 0.328 123.185 122.820 0.063 0.000 1.940 144 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 144 A C 1.707 179.221 177.584 -0.117 0.000 1.176 144 A CA 1.426 53.437 52.037 -0.044 0.000 0.631 144 A CB -0.646 18.173 19.000 -0.301 0.000 0.814 144 A HN 0.294 nan 8.150 nan 0.000 0.446 145 Y N -0.266 120.135 120.300 0.169 0.000 2.490 145 Y HA 0.080 4.629 4.550 -0.002 0.000 0.285 145 Y C 2.257 178.204 175.900 0.078 0.000 1.117 145 Y CA 0.901 59.067 58.100 0.111 0.000 1.262 145 Y CB -0.223 38.278 38.460 0.068 0.000 1.043 145 Y HN 0.399 nan 8.280 nan 0.000 0.553 146 E N 0.483 120.786 120.200 0.173 0.000 2.107 146 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 146 E C 1.441 178.044 176.600 0.005 0.000 0.982 146 E CA 1.042 57.490 56.400 0.082 0.000 0.809 146 E CB -0.032 29.705 29.700 0.061 0.000 0.756 146 E HN 0.419 nan 8.360 nan 0.000 0.459 147 K N -0.587 119.793 120.400 -0.033 0.000 2.354 147 K HA 0.166 4.485 4.320 -0.002 0.000 0.194 147 K C -0.330 175.920 176.600 -0.583 0.000 1.038 147 K CA 0.086 56.201 56.287 -0.286 0.000 1.052 147 K CB 0.621 32.917 32.500 -0.340 0.000 0.861 147 K HN -0.073 nan 8.250 nan 0.000 0.535 148 F N -0.109 119.824 119.950 -0.028 0.000 2.588 148 F HA 0.237 4.762 4.527 -0.002 0.000 0.314 148 F C 0.632 176.415 175.800 -0.028 0.000 1.069 148 F CA -1.069 56.901 58.000 -0.050 0.000 0.931 148 F CB 1.670 40.605 39.000 -0.108 0.000 1.260 148 F HN -0.209 nan 8.300 nan 0.000 0.465 149 D N 0.380 120.866 120.400 0.143 0.000 2.354 149 D HA 0.022 4.661 4.640 -0.002 0.000 0.209 149 D C -0.099 176.231 176.300 0.050 0.000 1.015 149 D CA 0.868 54.912 54.000 0.074 0.000 0.867 149 D CB 0.662 41.481 40.800 0.032 0.000 0.933 149 D HN 0.585 nan 8.370 nan 0.000 0.520 150 E N 0.095 120.308 120.200 0.021 0.000 2.347 150 E HA 0.330 4.679 4.350 -0.002 0.000 0.285 150 E C -1.801 174.664 176.600 -0.224 0.000 0.925 150 E CA -0.464 55.882 56.400 -0.089 0.000 0.779 150 E CB 2.308 31.918 29.700 -0.151 0.000 1.233 150 E HN -0.313 nan 8.360 nan 0.000 0.414 151 V N 5.038 124.801 119.914 -0.252 0.000 2.444 151 V HA 0.476 4.595 4.120 -0.002 0.000 0.294 151 V C -0.635 175.195 176.094 -0.439 0.000 1.022 151 V CA -0.696 61.326 62.300 -0.463 0.000 0.850 151 V CB 1.212 32.803 31.823 -0.386 0.000 0.992 151 V HN 0.538 nan 8.190 nan 0.000 0.426 152 I N 5.565 125.744 120.570 -0.652 0.000 2.355 152 I HA 0.524 4.692 4.170 -0.002 0.000 0.288 152 I C -0.154 175.803 176.117 -0.266 0.000 0.999 152 I CA -0.417 60.575 61.300 -0.514 0.000 1.163 152 I CB 1.593 38.987 38.000 -1.011 0.000 1.316 152 I HN 0.618 nan 8.210 nan 0.000 0.454 153 M N 8.319 127.925 119.600 0.009 0.000 2.055 153 M HA 0.533 5.012 4.480 -0.002 0.000 0.346 153 M C -1.243 175.238 176.300 0.301 0.000 1.074 153 M CA -0.090 55.330 55.300 0.200 0.000 1.009 153 M CB 0.603 33.398 32.600 0.325 0.000 1.423 153 M HN 0.432 nan 8.290 nan 0.000 0.410 154 M N 4.383 124.158 119.600 0.291 0.000 2.080 154 M HA 0.314 4.793 4.480 -0.002 0.000 0.350 154 M C -0.808 175.714 176.300 0.370 0.000 1.173 154 M CA -0.153 55.361 55.300 0.356 0.000 1.052 154 M CB 0.847 33.666 32.600 0.365 0.000 1.577 154 M HN 0.590 nan 8.290 nan 0.000 0.455 155 H N 2.150 121.341 119.070 0.202 0.000 2.727 155 H HA 0.684 5.238 4.556 -0.002 0.000 0.330 155 H C -1.657 173.717 175.328 0.076 0.000 0.986 155 H CA -0.650 55.495 56.048 0.161 0.000 1.251 155 H CB 1.218 31.108 29.762 0.214 0.000 1.493 155 H HN 0.862 nan 8.280 nan 0.000 0.515 156 A N 4.713 127.531 122.820 -0.004 0.000 2.303 156 A HA 0.599 4.917 4.320 -0.002 0.000 0.320 156 A C -0.811 176.628 177.584 -0.242 0.000 1.192 156 A CA -0.420 51.547 52.037 -0.115 0.000 0.821 156 A CB 0.520 19.541 19.000 0.034 0.000 1.188 156 A HN 0.731 nan 8.150 nan 0.000 0.492 157 C N 0.706 119.842 119.300 -0.274 0.000 3.044 157 C HA 0.499 4.958 4.460 -0.002 0.000 0.315 157 C C 1.798 176.706 174.990 -0.137 0.000 1.320 157 C CA -0.710 58.179 59.018 -0.216 0.000 1.582 157 C CB 1.912 29.486 27.740 -0.277 0.000 2.039 157 C HN 1.120 nan 8.230 nan 0.000 0.466 158 R N 0.363 120.809 120.500 -0.090 0.000 2.081 158 R HA -0.018 4.321 4.340 -0.002 0.000 0.235 158 R C 0.828 177.082 176.300 -0.076 0.000 1.131 158 R CA 1.647 57.710 56.100 -0.061 0.000 0.960 158 R CB -0.256 30.022 30.300 -0.037 0.000 0.856 158 R HN 0.912 nan 8.270 nan 0.000 0.436 159 T N -3.881 110.616 114.554 -0.096 0.000 2.916 159 T HA 0.302 4.651 4.350 -0.002 0.000 0.292 159 T C 1.122 175.721 174.700 -0.169 0.000 1.064 159 T CA -0.994 61.048 62.100 -0.098 0.000 1.011 159 T CB 2.081 70.923 68.868 -0.044 0.000 1.152 159 T HN -0.214 nan 8.240 nan 0.000 0.510 160 V N 1.381 121.183 119.914 -0.185 0.000 2.343 160 V HA -0.060 4.058 4.120 -0.002 0.000 0.247 160 V C 3.117 179.130 176.094 -0.135 0.000 1.051 160 V CA 2.319 64.449 62.300 -0.283 0.000 1.036 160 V CB -1.471 30.235 31.823 -0.194 0.000 0.654 160 V HN 1.077 nan 8.190 nan 0.000 0.451 161 A N -0.315 122.487 122.820 -0.030 0.000 2.019 161 A HA -0.227 4.091 4.320 -0.002 0.000 0.219 161 A C 2.107 179.738 177.584 0.078 0.000 1.164 161 A CA 1.691 53.762 52.037 0.057 0.000 0.644 161 A CB -0.443 18.613 19.000 0.092 0.000 0.805 161 A HN 0.649 nan 8.150 nan 0.000 0.449 162 E N -0.293 119.922 120.200 0.025 0.000 2.347 162 E HA -0.040 4.309 4.350 -0.002 0.000 0.196 162 E C 1.388 178.023 176.600 0.059 0.000 1.008 162 E CA 0.580 57.013 56.400 0.056 0.000 0.852 162 E CB -0.185 29.514 29.700 -0.001 0.000 0.783 162 E HN 0.660 nan 8.360 nan 0.000 0.505 163 L N 0.456 121.659 121.223 -0.034 0.000 2.492 163 L HA -0.023 4.316 4.340 -0.002 0.000 0.223 163 L C 2.245 179.138 176.870 0.037 0.000 1.132 163 L CA 0.249 55.095 54.840 0.009 0.000 0.850 163 L CB -0.004 41.989 42.059 -0.111 0.000 0.966 163 L HN 0.025 nan 8.230 nan 0.000 0.454 164 E N 0.528 120.730 120.200 0.003 0.000 2.077 164 E HA -0.286 4.062 4.350 -0.002 0.000 0.193 164 E C 2.050 178.448 176.600 -0.338 0.000 0.989 164 E CA 1.541 57.920 56.400 -0.036 0.000 0.800 164 E CB -0.295 29.487 29.700 0.136 0.000 0.746 164 E HN 0.436 nan 8.360 nan 0.000 0.452 165 Y N 0.107 119.895 120.300 -0.854 0.000 2.081 165 Y HA -0.162 4.387 4.550 -0.002 0.000 0.280 165 Y C 2.128 177.590 175.900 -0.729 0.000 1.163 165 Y CA 2.443 59.706 58.100 -1.396 0.000 1.135 165 Y CB -0.865 36.618 38.460 -1.627 0.000 0.970 165 Y HN 0.093 nan 8.280 nan 0.000 0.498 166 G N 0.093 108.553 108.800 -0.567 0.000 2.408 166 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.217 166 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.217 166 G C 1.826 176.470 174.900 -0.426 0.000 1.150 166 G CA 0.677 45.478 45.100 -0.498 0.000 0.776 166 G HN 0.405 nan 8.290 nan 0.000 0.542 167 R N 0.124 120.503 120.500 -0.201 0.000 2.081 167 R HA -0.069 4.270 4.340 -0.002 0.000 0.235 167 R C 2.585 178.777 176.300 -0.181 0.000 1.131 167 R CA 1.584 57.621 56.100 -0.104 0.000 0.960 167 R CB -0.268 30.123 30.300 0.151 0.000 0.856 167 R HN 0.424 nan 8.270 nan 0.000 0.436 168 Q N 0.373 120.051 119.800 -0.203 0.000 2.123 168 Q HA -0.137 4.202 4.340 -0.002 0.000 0.199 168 Q C 2.291 178.177 176.000 -0.192 0.000 0.966 168 Q CA 1.156 56.880 55.803 -0.130 0.000 0.845 168 Q CB -0.069 28.647 28.738 -0.036 0.000 0.907 168 Q HN 0.378 nan 8.270 nan 0.000 0.439 169 L N 0.298 121.307 121.223 -0.356 0.000 1.989 169 L HA -0.209 4.130 4.340 -0.002 0.000 0.211 169 L C 2.215 178.936 176.870 -0.249 0.000 1.071 169 L CA 1.152 55.789 54.840 -0.338 0.000 0.749 169 L CB -0.240 41.503 42.059 -0.527 0.000 0.890 169 L HN 0.024 nan 8.230 nan 0.000 0.431 170 V N 0.036 119.749 119.914 -0.335 0.000 2.343 170 V HA -0.302 3.816 4.120 -0.002 0.000 0.247 170 V C 2.482 178.479 176.094 -0.162 0.000 1.051 170 V CA 2.132 64.252 62.300 -0.300 0.000 1.036 170 V CB -0.573 30.879 31.823 -0.617 0.000 0.654 170 V HN 0.575 nan 8.190 nan 0.000 0.451 171 E N 0.231 120.354 120.200 -0.130 0.000 2.051 171 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 171 E C 2.254 178.833 176.600 -0.035 0.000 0.991 171 E CA 1.412 57.785 56.400 -0.045 0.000 0.799 171 E CB -0.242 29.452 29.700 -0.010 0.000 0.748 171 E HN 0.564 nan 8.360 nan 0.000 0.449 172 A N 1.064 123.858 122.820 -0.044 0.000 1.908 172 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 172 A C 2.217 179.786 177.584 -0.025 0.000 1.181 172 A CA 1.249 53.272 52.037 -0.023 0.000 0.627 172 A CB -0.703 18.286 19.000 -0.018 0.000 0.818 172 A HN 0.322 nan 8.150 nan 0.000 0.445 173 L N -1.036 120.163 121.223 -0.041 0.000 2.017 173 L HA -0.255 4.083 4.340 -0.002 0.000 0.208 173 L C 2.891 179.731 176.870 -0.051 0.000 1.073 173 L CA 1.771 56.587 54.840 -0.040 0.000 0.745 173 L CB -0.517 41.517 42.059 -0.042 0.000 0.894 173 L HN 0.504 nan 8.230 nan 0.000 0.432 174 Q N -0.765 119.009 119.800 -0.043 0.000 2.245 174 Q HA -0.131 4.208 4.340 -0.002 0.000 0.201 174 Q C 1.788 177.772 176.000 -0.026 0.000 0.955 174 Q CA 0.827 56.608 55.803 -0.035 0.000 0.870 174 Q CB 0.196 28.926 28.738 -0.013 0.000 0.945 174 Q HN 0.532 nan 8.270 nan 0.000 0.461 175 E N 0.793 120.981 120.200 -0.019 0.000 2.340 175 E HA -0.044 4.304 4.350 -0.002 0.000 0.194 175 E C -0.212 176.378 176.600 -0.016 0.000 0.996 175 E CA -0.132 56.261 56.400 -0.012 0.000 0.869 175 E CB 0.297 29.996 29.700 -0.002 0.000 0.835 175 E HN 0.199 nan 8.360 nan 0.000 0.493 176 D N 1.043 121.429 120.400 -0.022 0.000 2.417 176 D HA -0.023 4.615 4.640 -0.002 0.000 0.250 176 D C -1.692 174.589 176.300 -0.032 0.000 1.166 176 D CA -1.472 52.514 54.000 -0.024 0.000 0.881 176 D CB 1.224 42.008 40.800 -0.027 0.000 1.164 176 D HN -0.195 nan 8.370 nan 0.000 0.467 177 P HA -0.167 nan 4.420 nan 0.000 0.215 177 P C 1.320 178.595 177.300 -0.042 0.000 1.157 177 P CA 0.494 63.576 63.100 -0.030 0.000 0.874 177 P CB 0.098 31.784 31.700 -0.024 0.000 0.790 178 L N -0.934 120.260 121.223 -0.047 0.000 2.005 178 L HA -0.107 4.231 4.340 -0.002 0.000 0.207 178 L C 2.135 178.959 176.870 -0.076 0.000 1.072 178 L CA 1.902 56.706 54.840 -0.060 0.000 0.744 178 L CB -1.313 40.706 42.059 -0.065 0.000 0.895 178 L HN -0.171 nan 8.230 nan 0.000 0.433 179 I N 0.260 120.781 120.570 -0.083 0.000 2.208 179 I HA -0.210 3.958 4.170 -0.002 0.000 0.245 179 I C 2.632 178.673 176.117 -0.127 0.000 1.097 179 I CA 1.463 62.698 61.300 -0.109 0.000 1.363 179 I CB -2.353 35.591 38.000 -0.093 0.000 1.051 179 I HN 0.416 nan 8.210 nan 0.000 0.413 180 G N 0.645 109.388 108.800 -0.095 0.000 2.469 180 G HA2 -0.347 3.611 3.960 -0.002 0.000 0.219 180 G HA3 -0.347 3.611 3.960 -0.002 0.000 0.219 180 G C 1.606 176.454 174.900 -0.087 0.000 1.150 180 G CA 1.277 46.324 45.100 -0.088 0.000 0.763 180 G HN 0.425 nan 8.290 nan 0.000 0.561 181 E N 0.472 120.628 120.200 -0.073 0.000 2.077 181 E HA -0.062 4.287 4.350 -0.002 0.000 0.193 181 E C 2.505 179.060 176.600 -0.075 0.000 0.989 181 E CA 0.896 57.258 56.400 -0.063 0.000 0.800 181 E CB -0.464 29.205 29.700 -0.052 0.000 0.746 181 E HN 0.458 nan 8.360 nan 0.000 0.452 182 L N -0.530 120.635 121.223 -0.097 0.000 2.109 182 L HA -0.078 4.261 4.340 -0.002 0.000 0.207 182 L C 2.385 179.171 176.870 -0.140 0.000 1.086 182 L CA 0.607 55.386 54.840 -0.102 0.000 0.760 182 L CB -0.234 41.760 42.059 -0.109 0.000 0.910 182 L HN 0.096 nan 8.230 nan 0.000 0.437 183 V N 0.289 120.067 119.914 -0.226 0.000 2.488 183 V HA -0.188 3.931 4.120 -0.002 0.000 0.246 183 V C 0.961 176.962 176.094 -0.156 0.000 1.046 183 V CA 1.151 63.236 62.300 -0.357 0.000 1.053 183 V CB -0.719 30.811 31.823 -0.489 0.000 0.679 183 V HN 0.816 nan 8.190 nan 0.000 0.458 184 E N -0.219 119.919 120.200 -0.102 0.000 2.252 184 E HA -0.262 4.087 4.350 -0.002 0.000 0.218 184 E C 0.828 177.410 176.600 -0.031 0.000 1.253 184 E CA 0.400 56.770 56.400 -0.051 0.000 0.705 184 E CB -2.209 27.473 29.700 -0.031 0.000 1.172 184 E HN 0.919 nan 8.360 nan 0.000 0.369 185 G N 0.586 109.365 108.800 -0.036 0.000 2.175 185 G HA2 -0.434 3.525 3.960 -0.002 0.000 0.265 185 G HA3 -0.434 3.525 3.960 -0.002 0.000 0.265 185 G C 0.845 175.746 174.900 0.001 0.000 0.979 185 G CA 0.892 45.983 45.100 -0.014 0.000 0.663 185 G HN 0.489 nan 8.290 nan 0.000 0.533 186 K N -1.169 119.240 120.400 0.015 0.000 2.155 186 K HA 0.143 4.461 4.320 -0.002 0.000 0.203 186 K C 1.130 177.778 176.600 0.080 0.000 1.052 186 K CA 0.519 56.847 56.287 0.069 0.000 0.948 186 K CB 0.101 32.712 32.500 0.184 0.000 0.728 186 K HN 0.356 nan 8.250 nan 0.000 0.448 187 L N 2.491 123.776 121.223 0.104 0.000 2.315 187 L HA 0.082 4.420 4.340 -0.002 0.000 0.283 187 L C -0.886 176.026 176.870 0.069 0.000 1.089 187 L CA 0.210 55.120 54.840 0.117 0.000 0.833 187 L CB 0.459 42.613 42.059 0.158 0.000 1.170 187 L HN -0.147 nan 8.230 nan 0.000 0.442 188 K N 5.925 126.345 120.400 0.033 0.000 2.339 188 K HA 0.279 4.597 4.320 -0.002 0.000 0.264 188 K C -1.321 175.380 176.600 0.168 0.000 0.986 188 K CA -0.502 55.819 56.287 0.057 0.000 0.866 188 K CB 1.585 34.049 32.500 -0.061 0.000 1.103 188 K HN 0.461 nan 8.250 nan 0.000 0.441 189 Y N 2.513 122.870 120.300 0.095 0.000 2.335 189 Y HA 0.310 4.859 4.550 -0.002 0.000 0.338 189 Y C -1.426 174.631 175.900 0.261 0.000 0.977 189 Y CA -1.630 56.561 58.100 0.151 0.000 1.114 189 Y CB 0.874 39.411 38.460 0.127 0.000 1.182 189 Y HN 0.562 nan 8.280 nan 0.000 0.463 190 Y N 9.321 129.509 120.300 -0.187 0.000 2.662 190 Y HA 0.478 5.026 4.550 -0.002 0.000 0.358 190 Y C -2.785 172.985 175.900 -0.217 0.000 1.041 190 Y CA -3.056 54.934 58.100 -0.182 0.000 1.184 190 Y CB 0.761 39.196 38.460 -0.042 0.000 1.114 190 Y HN 0.453 nan 8.280 nan 0.000 0.650 191 P HA 0.255 nan 4.420 nan 0.000 0.279 191 P C -0.589 176.560 177.300 -0.252 0.000 1.239 191 P CA 0.168 63.073 63.100 -0.325 0.000 0.789 191 P CB 1.676 33.195 31.700 -0.302 0.000 0.933 192 T N -1.334 113.101 114.554 -0.200 0.000 2.903 192 T HA 0.661 5.009 4.350 -0.002 0.000 0.299 192 T C -0.194 174.417 174.700 -0.147 0.000 1.093 192 T CA -0.681 61.344 62.100 -0.125 0.000 1.002 192 T CB 1.303 70.071 68.868 -0.167 0.000 1.127 192 T HN 0.472 nan 8.240 nan 0.000 0.488 193 T N -1.440 113.070 114.554 -0.074 0.000 2.945 193 T HA 0.606 4.954 4.350 -0.002 0.000 0.286 193 T C 1.079 175.760 174.700 -0.032 0.000 1.025 193 T CA -0.121 61.915 62.100 -0.107 0.000 1.039 193 T CB 1.420 70.216 68.868 -0.120 0.000 1.068 193 T HN 0.950 nan 8.240 nan 0.000 0.497 194 T N -1.602 112.932 114.554 -0.033 0.000 3.010 194 T HA 0.333 4.682 4.350 -0.002 0.000 0.257 194 T C 1.355 176.056 174.700 0.002 0.000 1.020 194 T CA -0.555 61.542 62.100 -0.004 0.000 0.938 194 T CB 0.153 69.023 68.868 0.004 0.000 1.049 194 T HN 0.618 nan 8.240 nan 0.000 0.522 195 R N 0.539 121.036 120.500 -0.005 0.000 2.342 195 R HA 0.372 4.710 4.340 -0.002 0.000 0.179 195 R C 0.656 176.963 176.300 0.012 0.000 0.989 195 R CA -0.231 55.871 56.100 0.003 0.000 1.125 195 R CB 0.229 30.527 30.300 -0.003 0.000 1.211 195 R HN 0.361 nan 8.270 nan 0.000 0.568 196 E N 2.111 122.314 120.200 0.005 0.000 2.390 196 E HA -0.003 4.345 4.350 -0.002 0.000 0.261 196 E C -0.603 176.034 176.600 0.062 0.000 1.076 196 E CA -0.195 56.219 56.400 0.023 0.000 0.905 196 E CB 0.769 30.473 29.700 0.006 0.000 0.984 196 E HN -0.018 nan 8.360 nan 0.000 0.427 197 E N 2.357 122.605 120.200 0.080 0.000 2.376 197 E HA 0.126 4.474 4.350 -0.002 0.000 0.266 197 E C -0.834 175.902 176.600 0.226 0.000 1.009 197 E CA 0.554 57.023 56.400 0.115 0.000 0.902 197 E CB 0.515 30.264 29.700 0.082 0.000 0.972 197 E HN 0.299 nan 8.360 nan 0.000 0.439 198 F N 1.731 121.683 119.950 0.003 0.000 2.703 198 F HA 0.046 4.572 4.527 -0.002 0.000 0.308 198 F C 1.060 176.857 175.800 -0.005 0.000 1.126 198 F CA -0.831 57.179 58.000 0.017 0.000 0.959 198 F CB 0.812 39.799 39.000 -0.022 0.000 1.297 198 F HN 0.497 nan 8.300 nan 0.000 0.441 199 H N 1.210 119.846 119.070 -0.723 0.000 2.457 199 H HA 0.051 4.606 4.556 -0.002 0.000 0.294 199 H C -0.595 174.486 175.328 -0.412 0.000 1.064 199 H CA 1.486 57.201 56.048 -0.555 0.000 1.330 199 H CB -0.439 28.906 29.762 -0.694 0.000 1.395 199 H HN 0.588 nan 8.280 nan 0.000 0.541 200 H N -0.134 118.340 119.070 -0.993 0.000 2.547 200 H HA 0.529 5.083 4.556 -0.002 0.000 0.342 200 H C -0.250 174.947 175.328 -0.217 0.000 1.048 200 H CA -0.677 55.025 56.048 -0.576 0.000 1.204 200 H CB 1.813 31.075 29.762 -0.832 0.000 1.493 200 H HN 0.051 nan 8.280 nan 0.000 0.511 201 M N 1.456 121.054 119.600 -0.003 0.000 2.727 201 M HA 0.580 5.058 4.480 -0.002 0.000 0.300 201 M C -0.251 176.044 176.300 -0.008 0.000 1.246 201 M CA -0.612 54.697 55.300 0.014 0.000 0.835 201 M CB 2.793 35.416 32.600 0.037 0.000 1.755 201 M HN 0.917 nan 8.290 nan 0.000 0.473 202 G N 1.164 109.966 108.800 0.004 0.000 2.576 202 G HA2 -0.052 3.906 3.960 -0.002 0.000 0.686 202 G HA3 -0.052 3.906 3.960 -0.002 0.000 0.686 202 G C -1.326 173.596 174.900 0.035 0.000 1.242 202 G CA -1.113 43.998 45.100 0.018 0.000 0.819 202 G HN 0.727 nan 8.290 nan 0.000 0.655 203 R N 0.109 120.639 120.500 0.049 0.000 2.734 203 R HA 0.343 4.682 4.340 -0.002 0.000 0.266 203 R C 1.715 178.074 176.300 0.097 0.000 1.044 203 R CA -0.074 56.079 56.100 0.088 0.000 1.128 203 R CB 0.514 30.862 30.300 0.080 0.000 1.010 203 R HN 0.477 nan 8.270 nan 0.000 0.461 204 I N 1.082 121.752 120.570 0.167 0.000 2.226 204 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 204 I C 2.348 178.467 176.117 0.005 0.000 1.100 204 I CA 1.771 63.155 61.300 0.140 0.000 1.374 204 I CB -0.416 37.747 38.000 0.272 0.000 1.057 204 I HN 0.826 nan 8.210 nan 0.000 0.413 205 T N -1.555 112.977 114.554 -0.038 0.000 2.684 205 T HA -0.212 4.137 4.350 -0.002 0.000 0.267 205 T C 1.571 176.229 174.700 -0.069 0.000 1.036 205 T CA 1.590 63.628 62.100 -0.103 0.000 1.148 205 T CB -0.532 68.265 68.868 -0.117 0.000 0.863 205 T HN 0.240 nan 8.240 nan 0.000 0.436 206 D N 1.632 122.011 120.400 -0.036 0.000 2.117 206 D HA -0.049 4.590 4.640 -0.002 0.000 0.198 206 D C 2.142 178.409 176.300 -0.056 0.000 0.982 206 D CA 0.905 54.883 54.000 -0.036 0.000 0.828 206 D CB -0.442 40.350 40.800 -0.014 0.000 0.967 206 D HN 0.331 nan 8.370 nan 0.000 0.464 207 N N 0.334 119.003 118.700 -0.051 0.000 2.354 207 N HA -0.008 4.730 4.740 -0.002 0.000 0.179 207 N C 1.990 177.349 175.510 -0.252 0.000 1.021 207 N CA 0.134 53.127 53.050 -0.096 0.000 0.887 207 N CB -0.041 38.458 38.487 0.020 0.000 0.974 207 N HN 0.236 nan 8.380 nan 0.000 0.437 208 L N 0.316 121.403 121.223 -0.227 0.000 2.095 208 L HA 0.025 4.364 4.340 -0.002 0.000 0.204 208 L C 2.245 179.043 176.870 -0.120 0.000 1.080 208 L CA 0.716 55.360 54.840 -0.326 0.000 0.759 208 L CB -0.300 41.613 42.059 -0.244 0.000 0.914 208 L HN 0.074 nan 8.230 nan 0.000 0.439 209 A N -0.162 122.637 122.820 -0.036 0.000 1.902 209 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 209 A C 2.451 180.036 177.584 0.003 0.000 1.181 209 A CA 2.049 54.093 52.037 0.011 0.000 0.623 209 A CB -0.678 18.292 19.000 -0.051 0.000 0.818 209 A HN 0.530 nan 8.150 nan 0.000 0.443 210 S N -2.000 113.668 115.700 -0.053 0.000 2.461 210 S HA 0.322 4.790 4.470 -0.002 0.000 0.228 210 S C 1.557 176.133 174.600 -0.040 0.000 1.005 210 S CA 1.275 59.451 58.200 -0.041 0.000 0.942 210 S CB -0.337 62.832 63.200 -0.052 0.000 0.776 210 S HN 1.994 nan 8.310 nan 0.000 0.514 211 G N 1.615 110.306 108.800 -0.182 0.000 2.157 211 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.248 211 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.248 211 G C 0.679 175.376 174.900 -0.338 0.000 0.979 211 G CA 0.599 45.515 45.100 -0.305 0.000 0.650 211 G HN 0.624 nan 8.290 nan 0.000 0.529 212 K N 0.099 120.334 120.400 -0.275 0.000 2.063 212 K HA 0.050 4.368 4.320 -0.002 0.000 0.208 212 K C 2.478 178.903 176.600 -0.291 0.000 1.048 212 K CA 2.042 58.216 56.287 -0.188 0.000 0.928 212 K CB -0.262 32.172 32.500 -0.110 0.000 0.713 212 K HN 0.569 nan 8.250 nan 0.000 0.442 213 V N 0.764 120.364 119.914 -0.524 0.000 2.490 213 V HA -0.205 3.913 4.120 -0.002 0.000 0.250 213 V C 1.713 177.556 176.094 -0.418 0.000 1.061 213 V CA 1.603 63.468 62.300 -0.725 0.000 1.064 213 V CB -0.526 30.802 31.823 -0.827 0.000 0.670 213 V HN 0.294 nan 8.190 nan 0.000 0.461 214 F N 1.112 120.980 119.950 -0.136 0.000 2.102 214 F HA -0.077 4.448 4.527 -0.002 0.000 0.298 214 F C 2.449 178.209 175.800 -0.067 0.000 1.105 214 F CA 1.770 59.728 58.000 -0.069 0.000 1.239 214 F CB -1.497 37.486 39.000 -0.028 0.000 0.991 214 F HN 0.306 nan 8.300 nan 0.000 0.474 215 E N 0.821 121.084 120.200 0.106 0.000 2.058 215 E HA -0.198 4.150 4.350 -0.002 0.000 0.194 215 E C 1.702 178.319 176.600 0.029 0.000 0.997 215 E CA 1.937 58.373 56.400 0.059 0.000 0.801 215 E CB -0.514 29.211 29.700 0.042 0.000 0.746 215 E HN 0.241 nan 8.360 nan 0.000 0.450 216 D N -0.178 120.204 120.400 -0.030 0.000 2.117 216 D HA -0.110 4.529 4.640 -0.002 0.000 0.197 216 D C 1.865 178.196 176.300 0.051 0.000 0.987 216 D CA 1.059 55.067 54.000 0.013 0.000 0.829 216 D CB -0.111 40.645 40.800 -0.073 0.000 0.961 216 D HN 0.283 nan 8.370 nan 0.000 0.460 217 L N -0.652 120.551 121.223 -0.033 0.000 2.509 217 L HA 0.176 4.515 4.340 -0.002 0.000 0.222 217 L C 1.142 178.024 176.870 0.020 0.000 1.123 217 L CA 0.318 55.158 54.840 0.000 0.000 0.856 217 L CB -0.098 41.914 42.059 -0.078 0.000 0.985 217 L HN 0.088 nan 8.230 nan 0.000 0.456 218 G N 2.139 110.959 108.800 0.033 0.000 2.272 218 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.280 218 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.280 218 G C 0.016 174.927 174.900 0.019 0.000 1.067 218 G CA 0.620 45.740 45.100 0.034 0.000 0.902 218 G HN 0.488 nan 8.290 nan 0.000 0.500 219 I N -3.159 117.431 120.570 0.033 0.000 2.892 219 I HA 0.906 5.075 4.170 -0.002 0.000 0.306 219 I C 0.555 176.662 176.117 -0.018 0.000 1.078 219 I CA -1.256 60.045 61.300 0.000 0.000 1.032 219 I CB 1.968 39.953 38.000 -0.025 0.000 1.229 219 I HN 0.538 nan 8.210 nan 0.000 0.435 220 A N 3.920 126.692 122.820 -0.080 0.000 2.520 220 A HA 0.430 4.749 4.320 -0.002 0.000 0.235 220 A C -2.315 175.025 177.584 -0.407 0.000 1.065 220 A CA -0.655 51.282 52.037 -0.166 0.000 0.764 220 A CB -1.049 17.880 19.000 -0.119 0.000 1.002 220 A HN 0.643 nan 8.150 nan 0.000 0.502 221 P HA 0.080 nan 4.420 nan 0.000 0.268 221 P C 0.239 177.023 177.300 -0.861 0.000 1.208 221 P CA -0.159 62.092 63.100 -1.414 0.000 0.777 221 P CB 0.277 31.514 31.700 -0.771 0.000 0.875 222 M N 2.772 121.751 119.600 -1.035 0.000 2.248 222 M HA -0.010 4.469 4.480 -0.002 0.000 0.343 222 M C -0.105 175.983 176.300 -0.354 0.000 1.243 222 M CA 0.975 55.906 55.300 -0.614 0.000 1.025 222 M CB -0.146 31.805 32.600 -1.082 0.000 1.759 222 M HN 0.220 nan 8.290 nan 0.000 0.452 223 N N 6.380 124.995 118.700 -0.140 0.000 2.500 223 N HA 0.413 5.151 4.740 -0.002 0.000 0.291 223 N C -2.502 173.019 175.510 0.018 0.000 1.092 223 N CA -1.881 51.148 53.050 -0.036 0.000 0.890 223 N CB 1.988 40.458 38.487 -0.028 0.000 1.466 223 N HN 0.311 nan 8.380 nan 0.000 0.507 224 P HA -0.076 nan 4.420 nan 0.000 0.221 224 P C 0.623 177.960 177.300 0.061 0.000 1.150 224 P CA 1.077 64.215 63.100 0.063 0.000 0.800 224 P CB 0.765 32.507 31.700 0.070 0.000 0.787 225 E N -0.247 119.981 120.200 0.046 0.000 2.077 225 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 225 E C 1.813 178.446 176.600 0.054 0.000 0.989 225 E CA 2.164 58.589 56.400 0.041 0.000 0.800 225 E CB -0.211 29.505 29.700 0.026 0.000 0.746 225 E HN 0.417 nan 8.360 nan 0.000 0.452 226 T N -2.259 112.334 114.554 0.064 0.000 2.969 226 T HA 0.065 4.413 4.350 -0.002 0.000 0.250 226 T C 0.270 175.056 174.700 0.142 0.000 1.021 226 T CA -0.381 61.770 62.100 0.085 0.000 1.003 226 T CB 0.313 69.217 68.868 0.061 0.000 1.040 226 T HN -0.192 nan 8.240 nan 0.000 0.492 227 D N 2.130 122.618 120.400 0.147 0.000 2.175 227 D HA 0.546 5.185 4.640 -0.002 0.000 0.248 227 D C -0.117 176.306 176.300 0.204 0.000 1.047 227 D CA -0.375 53.755 54.000 0.217 0.000 0.883 227 D CB 1.112 42.065 40.800 0.255 0.000 1.180 227 D HN 0.100 nan 8.370 nan 0.000 0.438 228 R N 0.702 121.339 120.500 0.228 0.000 2.628 228 R HA 0.860 5.198 4.340 -0.002 0.000 0.288 228 R C -0.881 175.520 176.300 0.169 0.000 0.980 228 R CA -0.960 55.253 56.100 0.190 0.000 0.891 228 R CB 1.982 32.404 30.300 0.203 0.000 1.188 228 R HN 0.459 nan 8.270 nan 0.000 0.450 229 A N 2.824 125.761 122.820 0.195 0.000 2.469 229 A HA 0.864 5.182 4.320 -0.002 0.000 0.299 229 A C -0.864 176.873 177.584 0.254 0.000 1.098 229 A CA -0.765 51.382 52.037 0.182 0.000 0.737 229 A CB 1.796 20.832 19.000 0.061 0.000 1.312 229 A HN 0.596 nan 8.150 nan 0.000 0.414 230 M N 1.422 121.188 119.600 0.275 0.000 2.395 230 M HA 0.503 4.981 4.480 -0.002 0.000 0.307 230 M C -1.398 175.127 176.300 0.375 0.000 1.091 230 M CA -0.731 54.797 55.300 0.381 0.000 0.919 230 M CB 2.153 35.087 32.600 0.558 0.000 1.662 230 M HN 0.336 nan 8.290 nan 0.000 0.440 231 V N 1.770 121.915 119.914 0.387 0.000 2.487 231 V HA 0.487 4.606 4.120 -0.002 0.000 0.298 231 V C -1.086 175.260 176.094 0.420 0.000 1.028 231 V CA -0.630 61.892 62.300 0.370 0.000 0.860 231 V CB 1.888 33.822 31.823 0.185 0.000 0.991 231 V HN 1.028 nan 8.190 nan 0.000 0.427 232 C N 4.537 124.137 119.300 0.499 0.000 2.660 232 C HA 0.900 5.359 4.460 -0.002 0.000 0.336 232 C C 0.431 175.503 174.990 0.136 0.000 1.058 232 C CA 0.482 59.660 59.018 0.267 0.000 1.368 232 C CB -0.234 27.573 27.740 0.111 0.000 1.884 232 C HN 1.195 nan 8.230 nan 0.000 0.454 233 G N 2.882 111.727 108.800 0.076 0.000 2.664 233 G HA2 0.638 4.597 3.960 -0.002 0.000 0.303 233 G HA3 0.638 4.597 3.960 -0.002 0.000 0.303 233 G C -0.359 174.412 174.900 -0.216 0.000 1.243 233 G CA 0.280 45.264 45.100 -0.192 0.000 0.826 233 G HN 1.330 nan 8.290 nan 0.000 0.498 234 S N -0.677 114.857 115.700 -0.276 0.000 2.580 234 S HA 0.167 4.635 4.470 -0.002 0.000 0.266 234 S C 1.622 176.127 174.600 -0.157 0.000 1.354 234 S CA 0.309 58.230 58.200 -0.465 0.000 1.008 234 S CB 0.954 64.055 63.200 -0.165 0.000 0.898 234 S HN 1.323 nan 8.310 nan 0.000 0.555 235 L N 2.019 123.126 121.223 -0.194 0.000 2.013 235 L HA -0.025 4.314 4.340 -0.002 0.000 0.212 235 L C 2.653 179.523 176.870 0.000 0.000 1.073 235 L CA 2.571 57.367 54.840 -0.073 0.000 0.753 235 L CB -1.725 40.291 42.059 -0.073 0.000 0.890 235 L HN 0.950 nan 8.230 nan 0.000 0.432 236 A N -0.915 121.917 122.820 0.020 0.000 1.883 236 A HA -0.294 4.025 4.320 -0.002 0.000 0.217 236 A C 2.317 179.948 177.584 0.079 0.000 1.186 236 A CA 2.014 54.079 52.037 0.047 0.000 0.624 236 A CB -1.290 17.747 19.000 0.062 0.000 0.822 236 A HN 0.604 nan 8.150 nan 0.000 0.444 237 F N 1.415 121.346 119.950 -0.031 0.000 2.102 237 F HA -0.222 4.303 4.527 -0.002 0.000 0.298 237 F C 1.995 177.780 175.800 -0.025 0.000 1.105 237 F CA 2.163 60.153 58.000 -0.017 0.000 1.239 237 F CB -0.279 38.721 39.000 -0.001 0.000 0.991 237 F HN 0.211 nan 8.300 nan 0.000 0.474 238 N N 0.573 119.324 118.700 0.084 0.000 2.120 238 N HA -0.163 4.576 4.740 -0.002 0.000 0.188 238 N C 2.040 177.487 175.510 -0.105 0.000 1.024 238 N CA 1.775 54.812 53.050 -0.022 0.000 0.852 238 N CB -0.857 37.673 38.487 0.073 0.000 1.003 238 N HN 0.263 nan 8.380 nan 0.000 0.424 239 V N 1.579 121.458 119.914 -0.058 0.000 2.295 239 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 239 V C 1.604 177.637 176.094 -0.102 0.000 1.049 239 V CA 1.749 64.017 62.300 -0.053 0.000 1.024 239 V CB -0.459 31.349 31.823 -0.025 0.000 0.648 239 V HN 0.214 nan 8.190 nan 0.000 0.447 240 D N -0.211 120.105 120.400 -0.140 0.000 2.149 240 D HA -0.095 4.543 4.640 -0.002 0.000 0.201 240 D C 2.156 178.307 176.300 -0.248 0.000 0.972 240 D CA 1.041 54.943 54.000 -0.163 0.000 0.835 240 D CB -0.245 40.471 40.800 -0.140 0.000 0.966 240 D HN 0.303 nan 8.370 nan 0.000 0.476 241 V N 0.933 120.609 119.914 -0.396 0.000 2.407 241 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 241 V C 2.488 178.349 176.094 -0.388 0.000 1.055 241 V CA 1.230 63.255 62.300 -0.458 0.000 1.049 241 V CB -0.379 31.036 31.823 -0.680 0.000 0.662 241 V HN 0.207 nan 8.190 nan 0.000 0.455 242 M N -0.606 118.801 119.600 -0.321 0.000 2.108 242 M HA -0.239 4.240 4.480 -0.002 0.000 0.261 242 M C 2.295 178.475 176.300 -0.200 0.000 1.066 242 M CA 1.968 57.084 55.300 -0.307 0.000 1.107 242 M CB -0.506 32.071 32.600 -0.037 0.000 1.356 242 M HN 0.220 nan 8.290 nan 0.000 0.406 243 K N -0.241 120.078 120.400 -0.135 0.000 2.063 243 K HA -0.138 4.180 4.320 -0.002 0.000 0.208 243 K C 1.838 178.367 176.600 -0.118 0.000 1.048 243 K CA 1.367 57.597 56.287 -0.095 0.000 0.928 243 K CB -0.335 32.115 32.500 -0.084 0.000 0.713 243 K HN 0.172 nan 8.250 nan 0.000 0.442 244 V N 1.777 121.599 119.914 -0.154 0.000 2.307 244 V HA -0.224 3.894 4.120 -0.002 0.000 0.245 244 V C 2.207 178.260 176.094 -0.069 0.000 1.045 244 V CA 1.531 63.758 62.300 -0.122 0.000 1.024 244 V CB -0.431 31.318 31.823 -0.122 0.000 0.651 244 V HN 0.277 nan 8.190 nan 0.000 0.449 245 L N -0.259 120.851 121.223 -0.187 0.000 2.042 245 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 245 L C 2.567 179.427 176.870 -0.016 0.000 1.076 245 L CA 1.871 56.595 54.840 -0.193 0.000 0.749 245 L CB -0.657 41.023 42.059 -0.633 0.000 0.893 245 L HN 0.385 nan 8.230 nan 0.000 0.432 246 E N -0.241 119.952 120.200 -0.012 0.000 2.150 246 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 246 E C 2.260 178.865 176.600 0.009 0.000 0.985 246 E CA 1.341 57.785 56.400 0.074 0.000 0.814 246 E CB -0.031 29.720 29.700 0.084 0.000 0.752 246 E HN 0.512 nan 8.360 nan 0.000 0.466 247 S N -0.165 115.495 115.700 -0.067 0.000 2.423 247 S HA -0.160 4.309 4.470 -0.002 0.000 0.231 247 S C 1.595 176.055 174.600 -0.233 0.000 1.014 247 S CA 0.724 58.822 58.200 -0.169 0.000 0.965 247 S CB -0.344 62.700 63.200 -0.260 0.000 0.785 247 S HN 0.330 nan 8.310 nan 0.000 0.495 248 Y N 1.607 121.877 120.300 -0.051 0.000 2.490 248 Y HA 0.371 4.920 4.550 -0.002 0.000 0.281 248 Y C 2.003 177.889 175.900 -0.023 0.000 1.174 248 Y CA 0.158 58.230 58.100 -0.046 0.000 1.295 248 Y CB 0.163 38.575 38.460 -0.081 0.000 1.062 248 Y HN 0.484 nan 8.280 nan 0.000 0.522 249 G N -0.136 108.728 108.800 0.107 0.000 2.179 249 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.220 249 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.220 249 G C -0.241 174.726 174.900 0.111 0.000 0.990 249 G CA -0.478 44.673 45.100 0.085 0.000 0.646 249 G HN 0.081 nan 8.290 nan 0.000 0.517 250 L N 1.175 122.492 121.223 0.157 0.000 2.397 250 L HA 0.639 4.977 4.340 -0.002 0.000 0.271 250 L C 1.051 178.112 176.870 0.318 0.000 1.148 250 L CA 0.181 55.158 54.840 0.228 0.000 0.825 250 L CB 0.775 42.996 42.059 0.270 0.000 1.117 250 L HN 0.265 nan 8.230 nan 0.000 0.456 251 R N 1.692 122.289 120.500 0.161 0.000 2.637 251 R HA 0.418 4.756 4.340 -0.002 0.000 0.291 251 R C -0.669 175.267 176.300 -0.605 0.000 0.963 251 R CA -0.893 55.173 56.100 -0.057 0.000 0.901 251 R CB 1.539 31.804 30.300 -0.058 0.000 1.160 251 R HN 0.509 nan 8.270 nan 0.000 0.457 252 E N 0.834 120.429 120.200 -1.008 0.000 2.360 252 E HA 0.287 4.636 4.350 -0.002 0.000 0.269 252 E C -0.355 175.944 176.600 -0.502 0.000 1.022 252 E CA -0.066 55.578 56.400 -1.260 0.000 0.887 252 E CB 0.856 30.071 29.700 -0.809 0.000 0.990 252 E HN 0.734 nan 8.360 nan 0.000 0.426 253 G N 1.915 110.495 108.800 -0.366 0.000 2.976 253 G HA2 0.797 4.756 3.960 -0.002 0.000 0.276 253 G HA3 0.797 4.756 3.960 -0.002 0.000 0.276 253 G C -1.377 173.472 174.900 -0.085 0.000 1.207 253 G CA -0.173 44.830 45.100 -0.163 0.000 0.803 253 G HN 0.823 nan 8.290 nan 0.000 0.572 254 A N -1.777 121.024 122.820 -0.032 0.000 2.583 254 A HA 0.469 4.788 4.320 -0.002 0.000 0.300 254 A C 0.845 178.437 177.584 0.013 0.000 0.966 254 A CA 0.381 52.422 52.037 0.007 0.000 0.673 254 A CB -0.355 18.654 19.000 0.015 0.000 1.297 254 A HN 0.890 nan 8.150 nan 0.000 0.418 255 N N 0.721 119.437 118.700 0.027 0.000 1.766 255 N HA -0.420 4.318 4.740 -0.002 0.000 0.130 255 N C 2.032 177.551 175.510 0.015 0.000 0.518 255 N CA 3.139 56.204 53.050 0.025 0.000 0.812 255 N CB -0.838 37.663 38.487 0.024 0.000 0.765 255 N HN 1.234 nan 8.380 nan 0.000 1.327 256 S N 0.137 115.843 115.700 0.010 0.000 2.353 256 S HA -0.151 4.318 4.470 -0.002 0.000 0.222 256 S C 0.992 175.593 174.600 0.001 0.000 1.035 256 S CA 1.216 59.419 58.200 0.005 0.000 1.025 256 S CB -0.100 63.102 63.200 0.003 0.000 0.902 256 S HN 0.504 nan 8.310 nan 0.000 0.440 257 E N 2.316 122.513 120.200 -0.004 0.000 2.731 257 E HA 0.323 4.672 4.350 -0.002 0.000 0.248 257 E C -2.964 173.628 176.600 -0.013 0.000 1.084 257 E CA -2.633 53.763 56.400 -0.008 0.000 0.776 257 E CB 1.437 31.129 29.700 -0.015 0.000 1.404 257 E HN 0.272 nan 8.360 nan 0.000 0.395 258 P HA 0.079 nan 4.420 nan 0.000 0.271 258 P C -0.454 176.843 177.300 -0.006 0.000 1.216 258 P CA 0.064 63.167 63.100 0.005 0.000 0.771 258 P CB 1.623 33.340 31.700 0.029 0.000 0.864 259 R N 1.960 122.445 120.500 -0.025 0.000 2.893 259 R HA 0.272 4.610 4.340 -0.002 0.000 0.108 259 R C 1.044 177.351 176.300 0.012 0.000 0.889 259 R CA -0.356 55.727 56.100 -0.029 0.000 0.627 259 R CB -0.203 30.043 30.300 -0.090 0.000 0.778 259 R HN 0.236 nan 8.270 nan 0.000 0.360 260 E N 0.033 120.237 120.200 0.008 0.000 2.460 260 E HA 0.156 4.504 4.350 -0.002 0.000 0.200 260 E C -0.632 176.105 176.600 0.228 0.000 1.011 260 E CA 0.269 56.742 56.400 0.122 0.000 0.912 260 E CB 0.423 30.216 29.700 0.155 0.000 0.953 260 E HN 0.248 nan 8.360 nan 0.000 0.494 261 F N -1.175 118.811 119.950 0.060 0.000 2.645 261 F HA 0.677 5.202 4.527 -0.002 0.000 0.310 261 F C -1.111 174.736 175.800 0.078 0.000 1.102 261 F CA -1.875 56.165 58.000 0.068 0.000 0.952 261 F CB 0.967 39.991 39.000 0.040 0.000 1.326 261 F HN -0.241 nan 8.300 nan 0.000 0.456 262 V N 0.678 120.820 119.914 0.380 0.000 3.007 262 V HA 0.958 5.077 4.120 -0.002 0.000 0.311 262 V C -1.119 175.182 176.094 0.345 0.000 1.120 262 V CA -0.612 61.847 62.300 0.265 0.000 0.980 262 V CB 0.967 32.903 31.823 0.188 0.000 1.033 262 V HN 1.767 nan 8.190 nan 0.000 0.429 263 V N 0.140 120.209 119.914 0.259 0.000 2.925 263 V HA 0.925 5.044 4.120 -0.002 0.000 0.311 263 V C -0.997 175.189 176.094 0.153 0.000 1.104 263 V CA -0.245 62.192 62.300 0.229 0.000 0.954 263 V CB 1.809 33.768 31.823 0.226 0.000 1.022 263 V HN 1.375 nan 8.190 nan 0.000 0.427 264 E N 2.285 122.560 120.200 0.125 0.000 2.343 264 E HA 0.464 4.812 4.350 -0.002 0.000 0.278 264 E C -1.285 175.309 176.600 -0.011 0.000 0.910 264 E CA -0.906 55.525 56.400 0.052 0.000 0.757 264 E CB 2.366 32.097 29.700 0.050 0.000 1.218 264 E HN 0.837 nan 8.360 nan 0.000 0.435 265 K N 1.931 122.279 120.400 -0.087 0.000 2.322 265 K HA 0.258 4.577 4.320 -0.002 0.000 0.283 265 K C 0.568 177.032 176.600 -0.228 0.000 1.042 265 K CA 0.362 56.541 56.287 -0.179 0.000 0.958 265 K CB 1.174 33.544 32.500 -0.216 0.000 0.984 265 K HN 0.558 nan 8.250 nan 0.000 0.473 266 A N 4.367 127.033 122.820 -0.256 0.000 2.067 266 A HA 0.012 4.330 4.320 -0.002 0.000 0.219 266 A C 0.254 177.806 177.584 -0.053 0.000 1.158 266 A CA 1.017 52.961 52.037 -0.155 0.000 0.661 266 A CB -0.580 18.393 19.000 -0.044 0.000 0.801 266 A HN 0.727 nan 8.150 nan 0.000 0.452 267 F N -5.637 114.215 119.950 -0.163 0.000 2.799 267 F HA 0.564 5.089 4.527 -0.002 0.000 0.316 267 F C -1.283 174.448 175.800 -0.115 0.000 1.155 267 F CA -1.571 56.327 58.000 -0.170 0.000 0.916 267 F CB 0.701 39.603 39.000 -0.164 0.000 1.294 267 F HN -0.226 nan 8.300 nan 0.000 0.447 268 V N 2.175 122.133 119.914 0.073 0.000 2.481 268 V HA 0.866 4.984 4.120 -0.002 0.000 0.286 268 V C 0.580 176.778 176.094 0.174 0.000 1.042 268 V CA 0.556 62.868 62.300 0.021 0.000 0.928 268 V CB 0.487 32.307 31.823 -0.005 0.000 0.986 268 V HN 1.699 nan 8.190 nan 0.000 0.462 269 G N 4.400 113.266 108.800 0.110 0.000 2.466 269 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.316 269 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.316 269 G C 0.153 175.198 174.900 0.243 0.000 1.270 269 G CA 0.014 45.210 45.100 0.160 0.000 0.982 269 G HN 0.511 nan 8.290 nan 0.000 0.506 270 E N 0.536 120.866 120.200 0.216 0.000 2.190 270 E HA 0.352 4.701 4.350 -0.002 0.000 0.191 270 E C 1.396 178.167 176.600 0.284 0.000 0.978 270 E CA 1.454 57.973 56.400 0.198 0.000 0.839 270 E CB 0.199 29.956 29.700 0.095 0.000 0.787 270 E HN 2.200 nan 8.360 nan 0.000 0.473 271 G N 1.393 110.298 108.800 0.176 0.000 2.650 271 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.686 271 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.686 271 G C -0.352 174.434 174.900 -0.191 0.000 1.205 271 G CA -0.608 44.358 45.100 -0.223 0.000 0.781 271 G HN -0.011 nan 8.290 nan 0.000 0.648 272 I N 0.000 120.388 120.570 -0.304 0.000 2.984 272 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 272 I CA 0.000 61.194 61.300 -0.177 0.000 1.566 272 I CB 0.000 37.890 38.000 -0.183 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494