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 2x8e_1_A DATA FIRST_RESID 9 DATA SEQUENCE WDLVQTLGEG AYGEVQLAVN RVTEEAVAVK IVDMKRXXXC PENIKKEICI DATA SEQUENCE NKMLNHENVV KFYGHRREGN IQYLFLEYCS GGELFDRIEP DIGMPEPDAQ DATA SEQUENCE RFFHQLMAGV VYLHGIGITH RDIKPENLLL DERDNLKISD FGLATVFRYN DATA SEQUENCE NRERLLNKMC GTLPYVAPEL LKRREFHAEP VDVWSCGIVL TAMLAGELPW DATA SEQUENCE DQPSDSCQEY SDWKEKKTYL NPWKKIDSAP LALLHKILVE NPSARITIPD DATA SEQUENCE IKKDRWYNKP LK 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 9 W HA 0.000 nan 4.660 nan 0.000 0.303 9 W C 0.000 176.508 176.519 -0.019 0.000 1.175 9 W CA 0.000 57.358 57.345 0.021 0.000 1.226 9 W CB 0.000 29.522 29.460 0.103 0.000 1.126 10 D N 1.723 122.242 120.400 0.198 0.000 2.857 10 D HA 0.442 5.180 4.640 0.164 0.000 0.227 10 D C -1.512 174.819 176.300 0.051 0.000 1.192 10 D CA -0.481 53.567 54.000 0.081 0.000 0.857 10 D CB 2.091 42.911 40.800 0.032 0.000 1.645 10 D HN 0.489 nan 8.370 nan 0.000 0.482 11 L N 3.691 124.918 121.223 0.006 0.000 2.278 11 L HA 0.203 4.642 4.340 0.164 0.000 0.287 11 L C 1.449 178.309 176.870 -0.016 0.000 1.072 11 L CA -0.572 54.255 54.840 -0.021 0.000 0.819 11 L CB 1.672 43.704 42.059 -0.045 0.000 1.176 11 L HN 0.319 nan 8.230 nan 0.000 0.435 12 V N 2.955 122.855 119.914 -0.024 0.000 2.326 12 V HA -0.051 4.168 4.120 0.164 0.000 0.237 12 V C 0.731 176.814 176.094 -0.017 0.000 1.044 12 V CA 1.149 63.436 62.300 -0.023 0.000 1.035 12 V CB -0.044 31.757 31.823 -0.038 0.000 0.675 12 V HN 0.955 nan 8.190 nan 0.000 0.470 13 Q N -0.755 119.033 119.800 -0.020 0.000 2.892 13 Q HA 0.359 4.798 4.340 0.164 0.000 0.307 13 Q C -0.852 175.149 176.000 0.001 0.000 1.039 13 Q CA -0.528 55.273 55.803 -0.003 0.000 0.792 13 Q CB 1.999 30.741 28.738 0.007 0.000 1.504 13 Q HN 0.192 nan 8.270 nan 0.000 0.487 14 T N 0.923 115.486 114.554 0.015 0.000 2.842 14 T HA 0.414 4.862 4.350 0.164 0.000 0.308 14 T C 0.640 175.361 174.700 0.035 0.000 1.041 14 T CA -0.571 61.542 62.100 0.021 0.000 0.964 14 T CB 0.168 69.047 68.868 0.019 0.000 0.972 14 T HN 0.585 nan 8.240 nan 0.000 0.460 15 L N 3.832 125.083 121.223 0.046 0.000 2.162 15 L HA 0.411 4.850 4.340 0.164 0.000 0.205 15 L C 1.457 178.359 176.870 0.054 0.000 1.086 15 L CA 0.254 55.134 54.840 0.068 0.000 0.778 15 L CB 0.023 42.143 42.059 0.102 0.000 0.928 15 L HN 0.793 nan 8.230 nan 0.000 0.446 16 G N -0.242 108.585 108.800 0.046 0.000 2.287 16 G HA2 0.428 4.487 3.960 0.164 0.000 0.303 16 G HA3 0.428 4.487 3.960 0.164 0.000 0.303 16 G C -0.588 174.341 174.900 0.049 0.000 2.212 16 G CA 0.004 45.127 45.100 0.039 0.000 0.928 16 G HN 0.047 nan 8.290 nan 0.000 0.440 17 E N -0.168 120.051 120.200 0.033 0.000 4.569 17 E HA 0.895 5.344 4.350 0.164 0.000 0.455 17 E C 1.265 177.870 176.600 0.008 0.000 1.200 17 E CA 0.570 56.988 56.400 0.031 0.000 2.838 17 E CB 0.132 29.839 29.700 0.012 0.000 1.844 17 E HN 2.233 nan 8.360 nan 0.000 0.714 18 G N -2.658 106.116 108.800 -0.044 0.000 2.340 18 G HA2 0.361 4.419 3.960 0.164 0.000 0.106 18 G HA3 0.361 4.419 3.960 0.164 0.000 0.106 18 G C 1.038 175.822 174.900 -0.192 0.000 2.445 18 G CA 1.682 46.706 45.100 -0.125 0.000 1.363 18 G HN 1.713 nan 8.290 nan 0.000 0.412 19 A N -1.076 121.537 122.820 -0.345 0.000 1.791 19 A HA 0.564 4.983 4.320 0.164 0.000 0.177 19 A C 1.802 179.243 177.584 -0.237 0.000 1.851 19 A CA 1.286 53.117 52.037 -0.344 0.000 1.130 19 A CB -0.965 17.746 19.000 -0.482 0.000 0.958 19 A HN 1.040 nan 8.150 nan 0.000 0.637 20 Y N 0.458 120.747 120.300 -0.019 0.000 2.283 20 Y HA 0.235 4.881 4.550 0.160 0.000 0.285 20 Y C 1.613 177.507 175.900 -0.010 0.000 1.176 20 Y CA 0.798 58.888 58.100 -0.018 0.000 1.229 20 Y CB -0.940 37.508 38.460 -0.021 0.000 0.975 20 Y HN 0.660 nan 8.280 nan 0.000 0.537 21 G N -0.799 108.121 108.800 0.200 0.000 2.419 21 G HA2 0.302 4.361 3.960 0.164 0.000 0.061 21 G HA3 0.302 4.361 3.960 0.164 0.000 0.061 21 G C -1.473 173.489 174.900 0.104 0.000 0.907 21 G CA -0.428 44.742 45.100 0.117 0.000 1.174 21 G HN 0.187 nan 8.290 nan 0.000 0.468 22 E N -0.593 119.668 120.200 0.101 0.000 2.321 22 E HA 0.535 4.984 4.350 0.164 0.000 0.278 22 E C -1.313 175.328 176.600 0.067 0.000 0.902 22 E CA -0.831 55.616 56.400 0.079 0.000 0.758 22 E CB 3.228 32.959 29.700 0.052 0.000 1.213 22 E HN 0.307 nan 8.360 nan 0.000 0.426 23 V N 2.975 122.924 119.914 0.058 0.000 2.455 23 V HA 0.107 4.326 4.120 0.164 0.000 0.273 23 V C -0.033 176.074 176.094 0.023 0.000 1.045 23 V CA 0.001 62.319 62.300 0.031 0.000 0.976 23 V CB 0.761 32.606 31.823 0.037 0.000 0.993 23 V HN 0.607 nan 8.190 nan 0.000 0.475 24 Q N 2.817 122.609 119.800 -0.012 0.000 2.345 24 Q HA 0.514 4.953 4.340 0.164 0.000 0.268 24 Q C -0.932 175.039 176.000 -0.049 0.000 1.054 24 Q CA -1.124 54.666 55.803 -0.022 0.000 0.835 24 Q CB 2.739 31.453 28.738 -0.039 0.000 1.339 24 Q HN 0.573 nan 8.270 nan 0.000 0.447 25 L N 1.613 122.809 121.223 -0.044 0.000 2.380 25 L HA 0.531 4.970 4.340 0.164 0.000 0.273 25 L C -1.172 175.634 176.870 -0.107 0.000 1.138 25 L CA 0.349 55.121 54.840 -0.113 0.000 0.832 25 L CB 0.816 42.782 42.059 -0.156 0.000 1.124 25 L HN 0.693 nan 8.230 nan 0.000 0.454 26 A N 5.336 128.091 122.820 -0.108 0.000 2.375 26 A HA 0.694 5.112 4.320 0.164 0.000 0.295 26 A C -1.279 176.387 177.584 0.138 0.000 1.066 26 A CA -0.576 51.462 52.037 0.002 0.000 0.722 26 A CB 1.204 20.185 19.000 -0.031 0.000 1.206 26 A HN 0.492 nan 8.150 nan 0.000 0.435 27 V N 3.050 123.035 119.914 0.119 0.000 2.472 27 V HA 0.338 4.557 4.120 0.164 0.000 0.290 27 V C 0.392 176.544 176.094 0.096 0.000 1.037 27 V CA -1.022 61.349 62.300 0.118 0.000 0.908 27 V CB 1.631 33.458 31.823 0.006 0.000 0.985 27 V HN 0.910 nan 8.190 nan 0.000 0.454 28 N N 3.506 122.153 118.700 -0.088 0.000 2.529 28 N HA 0.177 5.016 4.740 0.164 0.000 0.278 28 N C 1.124 176.481 175.510 -0.254 0.000 1.146 28 N CA -0.405 52.391 53.050 -0.424 0.000 0.980 28 N CB 1.173 39.014 38.487 -1.076 0.000 1.124 28 N HN 0.483 nan 8.380 nan 0.000 0.458 29 R N 1.969 122.339 120.500 -0.217 0.000 2.070 29 R HA -0.102 4.337 4.340 0.164 0.000 0.233 29 R C 1.590 177.807 176.300 -0.138 0.000 1.137 29 R CA 1.236 57.254 56.100 -0.137 0.000 0.945 29 R CB -0.940 29.294 30.300 -0.110 0.000 0.845 29 R HN 0.567 nan 8.270 nan 0.000 0.430 30 V N 0.633 120.443 119.914 -0.174 0.000 2.672 30 V HA -0.069 4.149 4.120 0.164 0.000 0.242 30 V C 2.290 178.294 176.094 -0.150 0.000 1.059 30 V CA 1.999 64.215 62.300 -0.141 0.000 1.081 30 V CB -0.170 31.576 31.823 -0.129 0.000 0.752 30 V HN 0.497 nan 8.190 nan 0.000 0.472 31 T N -0.691 113.735 114.554 -0.215 0.000 3.007 31 T HA 0.074 4.522 4.350 0.164 0.000 0.270 31 T C 1.088 175.703 174.700 -0.140 0.000 1.107 31 T CA 2.119 64.103 62.100 -0.192 0.000 1.118 31 T CB -0.813 67.894 68.868 -0.268 0.000 0.889 31 T HN 1.792 nan 8.240 nan 0.000 0.506 32 E N -1.173 118.946 120.200 -0.135 0.000 2.257 32 E HA 0.165 4.614 4.350 0.164 0.000 0.217 32 E C -0.148 176.422 176.600 -0.051 0.000 1.248 32 E CA 1.509 57.863 56.400 -0.078 0.000 0.691 32 E CB -2.695 26.974 29.700 -0.051 0.000 1.185 32 E HN 1.671 nan 8.360 nan 0.000 0.377 33 E N -1.646 118.518 120.200 -0.060 0.000 2.308 33 E HA 0.960 5.408 4.350 0.164 0.000 0.275 33 E C -0.366 176.336 176.600 0.170 0.000 0.890 33 E CA 0.009 56.439 56.400 0.050 0.000 0.754 33 E CB 1.453 31.194 29.700 0.068 0.000 1.207 33 E HN 2.054 nan 8.360 nan 0.000 0.426 34 A N 0.751 123.684 122.820 0.189 0.000 2.343 34 A HA 0.892 5.311 4.320 0.164 0.000 0.316 34 A C -0.314 177.360 177.584 0.150 0.000 1.104 34 A CA -0.215 51.917 52.037 0.158 0.000 0.768 34 A CB 0.785 19.734 19.000 -0.084 0.000 1.213 34 A HN 1.946 nan 8.150 nan 0.000 0.456 35 V N -0.391 119.583 119.914 0.101 0.000 2.852 35 V HA 0.816 5.035 4.120 0.164 0.000 0.300 35 V C 0.172 176.218 176.094 -0.080 0.000 1.205 35 V CA -0.541 61.805 62.300 0.077 0.000 0.940 35 V CB 0.551 32.453 31.823 0.132 0.000 1.047 35 V HN 1.971 nan 8.190 nan 0.000 0.429 36 A N 3.085 125.932 122.820 0.045 0.000 2.492 36 A HA 0.635 5.054 4.320 0.164 0.000 0.236 36 A C 0.038 177.492 177.584 -0.216 0.000 1.078 36 A CA 0.084 52.104 52.037 -0.030 0.000 0.773 36 A CB 0.543 19.612 19.000 0.114 0.000 1.023 36 A HN 1.801 nan 8.150 nan 0.000 0.504 37 V N 2.846 122.612 119.914 -0.245 0.000 2.462 37 V HA 0.225 4.444 4.120 0.164 0.000 0.288 37 V C 0.115 176.123 176.094 -0.143 0.000 1.020 37 V CA -0.617 61.456 62.300 -0.377 0.000 0.857 37 V CB 1.379 32.835 31.823 -0.613 0.000 1.013 37 V HN 0.971 nan 8.190 nan 0.000 0.431 38 K N 4.663 125.030 120.400 -0.056 0.000 2.350 38 K HA 0.546 4.965 4.320 0.164 0.000 0.279 38 K C -0.881 175.777 176.600 0.098 0.000 1.027 38 K CA -0.233 56.070 56.287 0.026 0.000 0.969 38 K CB 0.701 33.216 32.500 0.024 0.000 0.954 38 K HN 0.599 nan 8.250 nan 0.000 0.474 39 I N 4.553 125.194 120.570 0.118 0.000 2.420 39 I HA 0.280 4.548 4.170 0.164 0.000 0.282 39 I C -0.384 175.784 176.117 0.084 0.000 1.019 39 I CA -0.657 60.745 61.300 0.169 0.000 1.130 39 I CB 1.678 39.802 38.000 0.208 0.000 1.262 39 I HN 0.410 nan 8.210 nan 0.000 0.454 40 V N 4.515 124.439 119.914 0.016 0.000 2.350 40 V HA 0.470 4.688 4.120 0.164 0.000 0.285 40 V C -0.778 175.295 176.094 -0.035 0.000 1.014 40 V CA -0.595 61.711 62.300 0.009 0.000 0.831 40 V CB 1.670 33.498 31.823 0.009 0.000 1.000 40 V HN 0.628 nan 8.190 nan 0.000 0.433 41 D N 5.108 125.502 120.400 -0.010 0.000 2.380 41 D HA 0.412 5.150 4.640 0.164 0.000 0.230 41 D C 1.174 177.465 176.300 -0.014 0.000 1.154 41 D CA -0.356 53.633 54.000 -0.020 0.000 0.859 41 D CB 1.224 42.023 40.800 -0.002 0.000 1.045 41 D HN 0.528 nan 8.370 nan 0.000 0.495 42 M N 2.127 121.713 119.600 -0.024 0.000 2.549 42 M HA -0.053 4.526 4.480 0.164 0.000 0.260 42 M C 1.161 177.454 176.300 -0.012 0.000 1.076 42 M CA 0.588 55.877 55.300 -0.019 0.000 1.090 42 M CB -1.290 31.295 32.600 -0.026 0.000 1.418 42 M HN 0.385 nan 8.290 nan 0.000 0.486 43 K N 2.637 123.031 120.400 -0.010 0.000 2.250 43 K HA 0.432 4.850 4.320 0.164 0.000 0.277 43 K C 0.383 176.979 176.600 -0.007 0.000 1.091 43 K CA 0.849 57.132 56.287 -0.007 0.000 1.046 43 K CB -1.275 31.222 32.500 -0.005 0.000 0.982 43 K HN 0.606 nan 8.250 nan 0.000 0.429 49 P HA 0.072 nan 4.420 nan 0.000 0.217 49 P C 1.291 178.570 177.300 -0.034 0.000 1.150 49 P CA 2.801 65.883 63.100 -0.029 0.000 0.832 49 P CB -0.084 31.602 31.700 -0.023 0.000 0.787 50 E N -0.357 119.826 120.200 -0.028 0.000 2.358 50 E HA -0.130 4.319 4.350 0.164 0.000 0.195 50 E C 1.578 178.156 176.600 -0.036 0.000 1.010 50 E CA 1.275 57.656 56.400 -0.032 0.000 0.856 50 E CB -1.624 28.060 29.700 -0.027 0.000 0.795 50 E HN 0.460 nan 8.360 nan 0.000 0.504 51 N N -0.322 118.359 118.700 -0.031 0.000 2.290 51 N HA 0.056 4.895 4.740 0.164 0.000 0.179 51 N C 1.656 177.139 175.510 -0.046 0.000 1.016 51 N CA 0.705 53.737 53.050 -0.030 0.000 0.871 51 N CB 0.193 38.673 38.487 -0.011 0.000 0.987 51 N HN 0.250 nan 8.380 nan 0.000 0.431 52 I N 2.022 122.561 120.570 -0.051 0.000 2.546 52 I HA -0.125 4.143 4.170 0.164 0.000 0.255 52 I C 2.258 178.310 176.117 -0.109 0.000 1.163 52 I CA 1.165 62.420 61.300 -0.075 0.000 1.457 52 I CB -0.722 37.236 38.000 -0.071 0.000 1.092 52 I HN 0.137 nan 8.210 nan 0.000 0.434 53 K N 0.599 120.941 120.400 -0.097 0.000 2.296 53 K HA -0.122 4.297 4.320 0.164 0.000 0.200 53 K C 2.107 178.649 176.600 -0.097 0.000 1.048 53 K CA 1.205 57.429 56.287 -0.104 0.000 0.966 53 K CB -0.489 31.968 32.500 -0.072 0.000 0.754 53 K HN 0.398 nan 8.250 nan 0.000 0.466 54 K N 0.249 120.599 120.400 -0.083 0.000 2.116 54 K HA -0.097 4.322 4.320 0.164 0.000 0.203 54 K C 2.149 178.693 176.600 -0.094 0.000 1.052 54 K CA 1.293 57.533 56.287 -0.079 0.000 0.952 54 K CB 0.045 32.509 32.500 -0.060 0.000 0.729 54 K HN 0.545 nan 8.250 nan 0.000 0.446 55 E N 0.468 120.608 120.200 -0.101 0.000 2.106 55 E HA -0.155 4.294 4.350 0.164 0.000 0.192 55 E C 1.832 178.310 176.600 -0.204 0.000 0.984 55 E CA 0.939 57.272 56.400 -0.112 0.000 0.806 55 E CB 0.041 29.680 29.700 -0.101 0.000 0.750 55 E HN 0.322 nan 8.360 nan 0.000 0.458 56 I N 0.472 120.900 120.570 -0.236 0.000 2.233 56 I HA -0.287 3.982 4.170 0.164 0.000 0.243 56 I C 2.770 178.721 176.117 -0.276 0.000 1.093 56 I CA 0.621 61.711 61.300 -0.349 0.000 1.380 56 I CB -0.376 37.484 38.000 -0.232 0.000 1.067 56 I HN 0.382 nan 8.210 nan 0.000 0.413 57 C N 1.669 120.873 119.300 -0.161 0.000 2.359 57 C HA -0.258 4.301 4.460 0.164 0.000 0.279 57 C C 2.737 177.641 174.990 -0.143 0.000 1.191 57 C CA 1.499 60.449 59.018 -0.112 0.000 1.764 57 C CB -0.981 26.709 27.740 -0.084 0.000 2.026 57 C HN 0.452 nan 8.230 nan 0.000 0.442 58 I N 1.325 121.802 120.570 -0.154 0.000 2.264 58 I HA -0.184 4.085 4.170 0.164 0.000 0.248 58 I C 2.513 178.464 176.117 -0.276 0.000 1.111 58 I CA 1.743 62.933 61.300 -0.182 0.000 1.382 58 I CB -0.672 37.239 38.000 -0.149 0.000 1.060 58 I HN 0.534 nan 8.210 nan 0.000 0.418 59 N N 0.855 119.353 118.700 -0.338 0.000 2.142 59 N HA -0.167 4.672 4.740 0.164 0.000 0.186 59 N C 1.768 177.107 175.510 -0.284 0.000 1.023 59 N CA 1.187 53.995 53.050 -0.404 0.000 0.852 59 N CB -0.047 38.007 38.487 -0.721 0.000 0.998 59 N HN 0.389 nan 8.380 nan 0.000 0.424 60 K N 0.503 120.745 120.400 -0.263 0.000 2.209 60 K HA -0.017 4.401 4.320 0.164 0.000 0.204 60 K C 2.004 178.597 176.600 -0.011 0.000 1.048 60 K CA 0.857 57.113 56.287 -0.052 0.000 0.940 60 K CB -0.032 32.455 32.500 -0.020 0.000 0.729 60 K HN 0.209 nan 8.250 nan 0.000 0.451 61 M N 0.601 120.165 119.600 -0.059 0.000 2.296 61 M HA -0.063 4.516 4.480 0.164 0.000 0.265 61 M C 0.352 176.659 176.300 0.011 0.000 1.064 61 M CA 0.945 56.225 55.300 -0.033 0.000 1.109 61 M CB -0.005 32.549 32.600 -0.076 0.000 1.396 61 M HN 0.024 nan 8.290 nan 0.000 0.430 62 L N 0.404 121.628 121.223 0.001 0.000 2.325 62 L HA 0.336 4.775 4.340 0.164 0.000 0.279 62 L C -0.258 176.702 176.870 0.150 0.000 1.054 62 L CA -0.548 54.354 54.840 0.103 0.000 0.804 62 L CB 0.869 42.898 42.059 -0.050 0.000 1.200 62 L HN 0.055 nan 8.230 nan 0.000 0.436 63 N N 1.824 120.650 118.700 0.210 0.000 2.932 63 N HA 0.264 5.102 4.740 0.164 0.000 0.242 63 N C -1.458 173.996 175.510 -0.093 0.000 1.351 63 N CA -0.390 52.706 53.050 0.077 0.000 0.785 63 N CB 0.587 39.135 38.487 0.102 0.000 1.501 63 N HN 0.670 nan 8.380 nan 0.000 0.584 64 H N 1.510 120.407 119.070 -0.289 0.000 3.079 64 H HA 0.173 4.827 4.556 0.163 0.000 0.356 64 H C 0.195 175.405 175.328 -0.197 0.000 1.221 64 H CA -0.435 55.350 56.048 -0.439 0.000 1.185 64 H CB 1.758 30.942 29.762 -0.964 0.000 1.882 64 H HN 0.546 nan 8.280 nan 0.000 0.543 65 E N 2.267 122.010 120.200 -0.761 0.000 2.265 65 E HA -0.142 4.306 4.350 0.164 0.000 0.196 65 E C -0.185 176.262 176.600 -0.256 0.000 0.996 65 E CA 1.105 57.246 56.400 -0.433 0.000 0.832 65 E CB -0.060 29.398 29.700 -0.404 0.000 0.756 65 E HN 0.518 nan 8.360 nan 0.000 0.491 66 N N 0.410 118.997 118.700 -0.188 0.000 2.328 66 N HA 0.186 5.024 4.740 0.164 0.000 0.247 66 N C -1.234 174.393 175.510 0.195 0.000 1.165 66 N CA -0.251 52.862 53.050 0.105 0.000 0.873 66 N CB 1.477 40.092 38.487 0.213 0.000 1.125 66 N HN -0.117 nan 8.380 nan 0.000 0.513 67 V N 1.058 121.072 119.914 0.167 0.000 2.760 67 V HA 0.219 4.438 4.120 0.164 0.000 0.309 67 V C 0.171 176.360 176.094 0.157 0.000 1.077 67 V CA -0.954 61.479 62.300 0.222 0.000 0.910 67 V CB 2.389 34.391 31.823 0.299 0.000 1.008 67 V HN -0.179 nan 8.190 nan 0.000 0.424 68 V N 4.785 124.802 119.914 0.172 0.000 2.442 68 V HA 0.003 4.222 4.120 0.164 0.000 0.272 68 V C 0.902 177.051 176.094 0.091 0.000 0.989 68 V CA 0.132 62.493 62.300 0.102 0.000 1.123 68 V CB -0.575 31.297 31.823 0.083 0.000 1.008 68 V HN 0.789 nan 8.190 nan 0.000 0.469 69 K N 3.708 124.100 120.400 -0.014 0.000 2.518 69 K HA 0.104 4.522 4.320 0.164 0.000 0.276 69 K C -0.301 176.151 176.600 -0.247 0.000 0.974 69 K CA 0.154 56.372 56.287 -0.115 0.000 0.986 69 K CB 0.339 32.725 32.500 -0.191 0.000 0.901 69 K HN 0.531 nan 8.250 nan 0.000 0.497 70 F N 2.298 122.068 119.950 -0.299 0.000 2.425 70 F HA 0.241 4.866 4.527 0.164 0.000 0.331 70 F C -0.101 175.536 175.800 -0.272 0.000 1.085 70 F CA -0.319 57.532 58.000 -0.248 0.000 1.028 70 F CB 0.679 39.654 39.000 -0.043 0.000 1.177 70 F HN 0.499 nan 8.300 nan 0.000 0.487 71 Y N 2.266 122.137 120.300 -0.714 0.000 2.678 71 Y HA 0.601 5.251 4.550 0.167 0.000 0.274 71 Y C 1.056 176.618 175.900 -0.564 0.000 1.114 71 Y CA -0.144 57.693 58.100 -0.439 0.000 1.274 71 Y CB -0.118 38.191 38.460 -0.252 0.000 1.438 71 Y HN 0.641 nan 8.280 nan 0.000 0.493 72 G N -1.198 107.174 108.800 -0.715 0.000 2.428 72 G HA2 0.495 4.554 3.960 0.164 0.000 0.304 72 G HA3 0.495 4.554 3.960 0.164 0.000 0.304 72 G C -2.142 172.708 174.900 -0.083 0.000 1.303 72 G CA -0.480 44.400 45.100 -0.366 0.000 0.825 72 G HN 0.377 nan 8.290 nan 0.000 0.484 73 H N -1.543 117.575 119.070 0.081 0.000 3.079 73 H HA 0.777 5.432 4.556 0.165 0.000 0.356 73 H C -0.972 174.465 175.328 0.182 0.000 1.221 73 H CA -1.172 55.035 56.048 0.266 0.000 1.185 73 H CB 1.342 31.329 29.762 0.374 0.000 1.882 73 H HN 0.602 nan 8.280 nan 0.000 0.543 74 R N 1.383 122.150 120.500 0.445 0.000 2.412 74 R HA 0.657 5.096 4.340 0.164 0.000 0.304 74 R C -0.324 176.162 176.300 0.310 0.000 1.066 74 R CA -0.845 55.451 56.100 0.327 0.000 0.923 74 R CB 1.171 31.655 30.300 0.306 0.000 1.156 74 R HN 0.843 nan 8.270 nan 0.000 0.513 75 R N 2.013 122.671 120.500 0.264 0.000 2.570 75 R HA 0.098 4.537 4.340 0.164 0.000 0.277 75 R C -0.236 176.103 176.300 0.065 0.000 1.039 75 R CA 0.305 56.463 56.100 0.097 0.000 1.065 75 R CB -0.124 30.240 30.300 0.107 0.000 0.964 75 R HN 0.812 nan 8.270 nan 0.000 0.428 76 E N 1.359 121.552 120.200 -0.012 0.000 2.874 76 E HA 0.408 4.857 4.350 0.164 0.000 0.320 76 E C 0.370 176.973 176.600 0.005 0.000 1.141 76 E CA 0.222 56.644 56.400 0.038 0.000 0.774 76 E CB 0.982 30.765 29.700 0.138 0.000 1.542 76 E HN 1.286 nan 8.360 nan 0.000 0.380 77 G N 1.618 110.424 108.800 0.010 0.000 2.528 77 G HA2 -0.495 3.563 3.960 0.164 0.000 0.262 77 G HA3 -0.495 3.563 3.960 0.164 0.000 0.262 77 G C 0.814 175.701 174.900 -0.022 0.000 1.200 77 G CA 0.208 45.309 45.100 0.002 0.000 0.951 77 G HN 0.587 nan 8.290 nan 0.000 0.566 78 N N -0.645 118.042 118.700 -0.022 0.000 2.519 78 N HA 0.468 5.307 4.740 0.164 0.000 0.186 78 N C 1.767 177.232 175.510 -0.074 0.000 1.062 78 N CA 2.666 55.696 53.050 -0.035 0.000 0.910 78 N CB -0.454 38.022 38.487 -0.019 0.000 0.958 78 N HN 2.229 nan 8.380 nan 0.000 0.445 79 I N -0.237 120.259 120.570 -0.122 0.000 2.428 79 I HA 0.753 5.021 4.170 0.164 0.000 0.296 79 I C 0.050 175.921 176.117 -0.410 0.000 0.985 79 I CA -1.044 60.096 61.300 -0.266 0.000 1.260 79 I CB 1.043 38.848 38.000 -0.325 0.000 1.389 79 I HN 0.456 nan 8.210 nan 0.000 0.484 80 Q N 3.342 122.881 119.800 -0.436 0.000 2.337 80 Q HA 0.689 5.128 4.340 0.164 0.000 0.270 80 Q C -2.105 173.696 176.000 -0.332 0.000 1.043 80 Q CA -0.375 55.236 55.803 -0.320 0.000 0.794 80 Q CB 1.774 30.428 28.738 -0.140 0.000 1.281 80 Q HN 0.695 nan 8.270 nan 0.000 0.446 81 Y N 3.605 124.004 120.300 0.164 0.000 2.328 81 Y HA 0.434 5.082 4.550 0.164 0.000 0.333 81 Y C -0.717 175.342 175.900 0.265 0.000 0.958 81 Y CA -0.904 57.285 58.100 0.148 0.000 1.167 81 Y CB 1.099 39.669 38.460 0.183 0.000 1.151 81 Y HN 0.468 nan 8.280 nan 0.000 0.470 82 L N 4.814 126.218 121.223 0.302 0.000 2.265 82 L HA 0.404 4.843 4.340 0.164 0.000 0.289 82 L C -0.934 176.041 176.870 0.174 0.000 1.033 82 L CA -0.546 54.519 54.840 0.375 0.000 0.814 82 L CB 0.528 42.791 42.059 0.340 0.000 1.203 82 L HN 0.465 nan 8.230 nan 0.000 0.423 83 F N 4.654 124.555 119.950 -0.081 0.000 2.413 83 F HA 0.442 5.068 4.527 0.165 0.000 0.359 83 F C 0.147 175.816 175.800 -0.219 0.000 1.122 83 F CA -0.103 57.782 58.000 -0.193 0.000 1.160 83 F CB 0.746 39.580 39.000 -0.277 0.000 1.146 83 F HN 0.258 nan 8.300 nan 0.000 0.514 84 L N 2.771 123.997 121.223 0.005 0.000 2.386 84 L HA 0.330 4.768 4.340 0.164 0.000 0.271 84 L C 0.064 176.942 176.870 0.014 0.000 0.993 84 L CA -1.051 53.760 54.840 -0.048 0.000 0.819 84 L CB 1.989 44.074 42.059 0.043 0.000 1.294 84 L HN 0.495 nan 8.230 nan 0.000 0.414 85 E N 2.123 122.227 120.200 -0.161 0.000 2.900 85 E HA -0.205 4.244 4.350 0.164 0.000 0.259 85 E C -1.349 175.357 176.600 0.176 0.000 0.918 85 E CA 0.235 56.695 56.400 0.100 0.000 0.960 85 E CB 0.419 30.106 29.700 -0.022 0.000 0.908 85 E HN 0.397 nan 8.360 nan 0.000 0.511 86 Y N 4.877 125.254 120.300 0.129 0.000 2.359 86 Y HA 0.235 4.886 4.550 0.168 0.000 0.334 86 Y C -0.682 175.258 175.900 0.068 0.000 1.058 86 Y CA -0.943 57.205 58.100 0.079 0.000 1.244 86 Y CB 0.743 39.254 38.460 0.084 0.000 1.187 86 Y HN 0.495 nan 8.280 nan 0.000 0.510 87 C N 6.008 124.926 119.300 -0.637 0.000 2.242 87 C HA 0.184 4.743 4.460 0.164 0.000 0.317 87 C C 1.331 175.907 174.990 -0.690 0.000 1.087 87 C CA -0.059 58.675 59.018 -0.472 0.000 1.535 87 C CB -1.134 26.467 27.740 -0.231 0.000 1.893 87 C HN 0.976 nan 8.230 nan 0.000 0.426 88 S N 1.000 116.340 115.700 -0.600 0.000 2.561 88 S HA -0.018 4.551 4.470 0.164 0.000 0.225 88 S C 1.572 176.090 174.600 -0.137 0.000 0.977 88 S CA 0.965 58.918 58.200 -0.411 0.000 0.926 88 S CB -0.069 63.144 63.200 0.020 0.000 0.769 88 S HN 0.852 nan 8.310 nan 0.000 0.533 89 G N 0.634 109.362 108.800 -0.121 0.000 2.920 89 G HA2 0.471 4.530 3.960 0.164 0.000 0.208 89 G HA3 0.471 4.530 3.960 0.164 0.000 0.208 89 G C 0.938 175.811 174.900 -0.046 0.000 1.159 89 G CA 0.047 45.120 45.100 -0.046 0.000 0.784 89 G HN 1.092 nan 8.290 nan 0.000 0.535 90 G N 0.091 108.840 108.800 -0.085 0.000 2.598 90 G HA2 -0.232 3.827 3.960 0.164 0.000 0.244 90 G HA3 -0.232 3.827 3.960 0.164 0.000 0.244 90 G C -0.208 174.663 174.900 -0.047 0.000 1.302 90 G CA -0.162 44.909 45.100 -0.048 0.000 0.903 90 G HN 0.502 nan 8.290 nan 0.000 0.575 91 E N -0.644 119.549 120.200 -0.011 0.000 2.318 91 E HA 0.453 4.902 4.350 0.164 0.000 0.265 91 E C 1.187 177.770 176.600 -0.029 0.000 1.069 91 E CA -0.547 55.849 56.400 -0.007 0.000 0.893 91 E CB 1.569 31.307 29.700 0.064 0.000 1.076 91 E HN 0.506 nan 8.360 nan 0.000 0.414 92 L N 1.940 123.116 121.223 -0.079 0.000 2.554 92 L HA 0.046 4.484 4.340 0.164 0.000 0.226 92 L C 1.408 178.253 176.870 -0.041 0.000 1.137 92 L CA 0.980 55.724 54.840 -0.159 0.000 0.863 92 L CB -0.260 41.615 42.059 -0.306 0.000 0.985 92 L HN 0.646 nan 8.230 nan 0.000 0.451 93 F N 0.025 119.912 119.950 -0.105 0.000 2.171 93 F HA -0.189 4.424 4.527 0.144 0.000 0.300 93 F C 1.745 177.517 175.800 -0.046 0.000 1.090 93 F CA 1.562 59.523 58.000 -0.065 0.000 1.293 93 F CB 0.098 39.066 39.000 -0.053 0.000 1.013 93 F HN 0.181 nan 8.300 nan 0.000 0.486 94 D N 0.137 120.502 120.400 -0.059 0.000 2.336 94 D HA 0.016 4.755 4.640 0.164 0.000 0.229 94 D C 1.077 177.310 176.300 -0.112 0.000 1.061 94 D CA 0.341 54.267 54.000 -0.122 0.000 0.875 94 D CB -0.033 40.771 40.800 0.007 0.000 0.904 94 D HN 0.398 nan 8.370 nan 0.000 0.525 95 R N 0.192 120.628 120.500 -0.107 0.000 2.543 95 R HA 0.301 4.740 4.340 0.164 0.000 0.323 95 R C 0.220 176.478 176.300 -0.071 0.000 1.002 95 R CA -0.236 55.829 56.100 -0.058 0.000 1.106 95 R CB 1.017 31.318 30.300 0.002 0.000 1.280 95 R HN 0.111 nan 8.270 nan 0.000 0.549 96 I N 1.719 122.199 120.570 -0.149 0.000 2.330 96 I HA 0.147 4.415 4.170 0.164 0.000 0.289 96 I C 0.110 176.120 176.117 -0.177 0.000 1.001 96 I CA -0.804 60.411 61.300 -0.141 0.000 1.193 96 I CB 1.683 39.595 38.000 -0.147 0.000 1.345 96 I HN -0.154 nan 8.210 nan 0.000 0.461 97 E N 9.037 129.166 120.200 -0.119 0.000 2.259 97 E HA 0.371 4.819 4.350 0.164 0.000 0.281 97 E C -2.464 174.068 176.600 -0.113 0.000 1.027 97 E CA -1.961 54.373 56.400 -0.110 0.000 0.838 97 E CB 0.964 30.621 29.700 -0.072 0.000 1.066 97 E HN 0.178 nan 8.360 nan 0.000 0.401 98 P HA -0.012 nan 4.420 nan 0.000 0.267 98 P C -0.473 176.772 177.300 -0.090 0.000 1.200 98 P CA 0.271 63.307 63.100 -0.107 0.000 0.772 98 P CB 0.419 32.063 31.700 -0.094 0.000 0.855 99 D N 0.662 121.003 120.400 -0.098 0.000 2.994 99 D HA -0.241 4.498 4.640 0.164 0.000 0.220 99 D C 0.885 177.134 176.300 -0.086 0.000 1.189 99 D CA 1.113 55.054 54.000 -0.097 0.000 0.810 99 D CB -0.290 40.460 40.800 -0.082 0.000 1.067 99 D HN 0.406 nan 8.370 nan 0.000 0.399 100 I N -1.406 119.114 120.570 -0.082 0.000 3.393 100 I HA 0.212 4.481 4.170 0.164 0.000 0.250 100 I C 1.955 178.030 176.117 -0.070 0.000 1.122 100 I CA 0.854 62.113 61.300 -0.067 0.000 1.484 100 I CB 0.366 38.334 38.000 -0.053 0.000 1.468 100 I HN 0.262 nan 8.210 nan 0.000 0.461 101 G N 2.231 110.988 108.800 -0.073 0.000 3.035 101 G HA2 -0.213 3.845 3.960 0.164 0.000 0.242 101 G HA3 -0.213 3.845 3.960 0.164 0.000 0.242 101 G C -0.092 174.789 174.900 -0.031 0.000 1.524 101 G CA 0.173 45.235 45.100 -0.064 0.000 1.038 101 G HN 0.445 nan 8.290 nan 0.000 0.561 102 M N -1.423 118.174 119.600 -0.005 0.000 2.895 102 M HA 0.658 5.237 4.480 0.164 0.000 0.271 102 M C -3.244 173.074 176.300 0.031 0.000 1.174 102 M CA -1.496 53.819 55.300 0.024 0.000 0.816 102 M CB 1.352 33.994 32.600 0.071 0.000 1.647 102 M HN 0.333 nan 8.290 nan 0.000 0.506 103 P HA 0.092 nan 4.420 nan 0.000 0.264 103 P C -0.101 177.230 177.300 0.053 0.000 1.193 103 P CA 0.310 63.426 63.100 0.027 0.000 0.763 103 P CB 0.571 32.276 31.700 0.009 0.000 0.810 104 E N 4.668 124.912 120.200 0.072 0.000 2.097 104 E HA -0.208 4.241 4.350 0.164 0.000 0.196 104 E C -0.785 175.906 176.600 0.151 0.000 1.000 104 E CA 1.612 58.101 56.400 0.150 0.000 0.804 104 E CB -0.951 28.858 29.700 0.181 0.000 0.740 104 E HN 0.431 nan 8.360 nan 0.000 0.454 105 P HA -0.129 nan 4.420 nan 0.000 0.218 105 P C 0.501 177.733 177.300 -0.112 0.000 1.149 105 P CA 1.293 64.363 63.100 -0.049 0.000 0.817 105 P CB 0.022 31.684 31.700 -0.063 0.000 0.785 106 D N -0.664 119.683 120.400 -0.088 0.000 2.149 106 D HA -0.087 4.651 4.640 0.164 0.000 0.201 106 D C 1.946 178.200 176.300 -0.077 0.000 0.972 106 D CA 1.248 55.137 54.000 -0.185 0.000 0.835 106 D CB -0.192 40.547 40.800 -0.102 0.000 0.966 106 D HN 0.061 nan 8.370 nan 0.000 0.476 107 A N 1.295 124.190 122.820 0.125 0.000 1.883 107 A HA -0.251 4.167 4.320 0.164 0.000 0.217 107 A C 2.165 179.942 177.584 0.321 0.000 1.186 107 A CA 1.526 53.731 52.037 0.281 0.000 0.624 107 A CB -0.698 18.459 19.000 0.260 0.000 0.822 107 A HN 0.172 nan 8.150 nan 0.000 0.444 108 Q N -0.761 119.155 119.800 0.194 0.000 2.046 108 Q HA -0.208 4.231 4.340 0.164 0.000 0.200 108 Q C 2.423 178.282 176.000 -0.235 0.000 0.975 108 Q CA 1.587 57.350 55.803 -0.067 0.000 0.836 108 Q CB -0.223 28.229 28.738 -0.477 0.000 0.896 108 Q HN 0.681 nan 8.270 nan 0.000 0.428 109 R N -0.587 119.711 120.500 -0.337 0.000 2.117 109 R HA -0.185 4.253 4.340 0.164 0.000 0.243 109 R C 1.914 178.139 176.300 -0.126 0.000 1.143 109 R CA 1.653 57.524 56.100 -0.381 0.000 0.968 109 R CB -0.223 29.813 30.300 -0.440 0.000 0.863 109 R HN 0.226 nan 8.270 nan 0.000 0.444 110 F N -0.502 119.477 119.950 0.049 0.000 2.234 110 F HA -0.039 4.589 4.527 0.167 0.000 0.296 110 F C 1.995 177.921 175.800 0.212 0.000 1.089 110 F CA 0.466 58.533 58.000 0.111 0.000 1.343 110 F CB -0.850 38.220 39.000 0.116 0.000 1.040 110 F HN -0.026 nan 8.300 nan 0.000 0.498 111 F N 0.571 120.720 119.950 0.331 0.000 2.095 111 F HA -0.226 4.363 4.527 0.104 0.000 0.298 111 F C 2.752 178.763 175.800 0.353 0.000 1.104 111 F CA 1.829 60.034 58.000 0.342 0.000 1.232 111 F CB -0.832 38.430 39.000 0.436 0.000 0.987 111 F HN 0.070 nan 8.300 nan 0.000 0.475 112 H N -0.478 118.657 119.070 0.108 0.000 2.267 112 H HA -0.208 4.442 4.556 0.158 0.000 0.297 112 H C 2.173 177.518 175.328 0.029 0.000 1.080 112 H CA 1.644 57.684 56.048 -0.014 0.000 1.278 112 H CB -0.425 29.250 29.762 -0.145 0.000 1.365 112 H HN 0.387 nan 8.280 nan 0.000 0.489 113 Q N 0.201 120.123 119.800 0.204 0.000 2.234 113 Q HA -0.150 4.288 4.340 0.164 0.000 0.206 113 Q C 2.377 178.447 176.000 0.117 0.000 0.980 113 Q CA 0.939 56.833 55.803 0.152 0.000 0.869 113 Q CB -0.065 28.773 28.738 0.168 0.000 0.912 113 Q HN 0.279 nan 8.270 nan 0.000 0.436 114 L N -0.146 121.130 121.223 0.089 0.000 2.109 114 L HA -0.068 4.370 4.340 0.164 0.000 0.207 114 L C 1.924 178.743 176.870 -0.085 0.000 1.086 114 L CA 1.531 56.374 54.840 0.005 0.000 0.760 114 L CB -0.217 41.847 42.059 0.008 0.000 0.910 114 L HN 0.164 nan 8.230 nan 0.000 0.437 115 M N -0.602 118.900 119.600 -0.164 0.000 2.460 115 M HA 0.010 4.588 4.480 0.164 0.000 0.263 115 M C 2.162 178.428 176.300 -0.057 0.000 1.071 115 M CA 1.257 56.455 55.300 -0.171 0.000 1.096 115 M CB -1.484 30.995 32.600 -0.202 0.000 1.408 115 M HN 0.452 nan 8.290 nan 0.000 0.463 116 A N -0.370 122.464 122.820 0.025 0.000 2.021 116 A HA 0.245 4.663 4.320 0.164 0.000 0.216 116 A C 2.353 179.972 177.584 0.058 0.000 1.163 116 A CA 1.287 53.375 52.037 0.086 0.000 0.676 116 A CB -0.876 18.230 19.000 0.177 0.000 0.818 116 A HN 0.466 nan 8.150 nan 0.000 0.453 117 G N -0.542 108.299 108.800 0.069 0.000 2.396 117 G HA2 0.018 4.077 3.960 0.164 0.000 0.214 117 G HA3 0.018 4.077 3.960 0.164 0.000 0.214 117 G C 1.404 176.310 174.900 0.010 0.000 1.166 117 G CA 1.193 46.334 45.100 0.069 0.000 0.793 117 G HN 0.253 nan 8.290 nan 0.000 0.533 118 V N 0.658 120.525 119.914 -0.079 0.000 2.488 118 V HA -0.095 4.124 4.120 0.164 0.000 0.246 118 V C 2.976 178.850 176.094 -0.366 0.000 1.046 118 V CA 0.982 63.128 62.300 -0.257 0.000 1.053 118 V CB -0.128 31.502 31.823 -0.322 0.000 0.679 118 V HN 0.200 nan 8.190 nan 0.000 0.458 119 V N -0.210 119.590 119.914 -0.189 0.000 2.380 119 V HA -0.337 3.882 4.120 0.164 0.000 0.251 119 V C 2.236 178.312 176.094 -0.030 0.000 1.063 119 V CA 2.754 65.004 62.300 -0.082 0.000 1.055 119 V CB -0.811 30.999 31.823 -0.021 0.000 0.657 119 V HN 0.737 nan 8.190 nan 0.000 0.455 120 Y N 0.114 120.291 120.300 -0.205 0.000 2.243 120 Y HA -0.103 4.543 4.550 0.160 0.000 0.293 120 Y C 2.163 178.003 175.900 -0.099 0.000 1.124 120 Y CA 1.401 59.365 58.100 -0.227 0.000 1.159 120 Y CB -0.223 37.885 38.460 -0.586 0.000 1.008 120 Y HN 0.137 nan 8.280 nan 0.000 0.527 121 L N -0.218 120.921 121.223 -0.140 0.000 1.989 121 L HA -0.318 4.121 4.340 0.164 0.000 0.211 121 L C 2.512 179.426 176.870 0.074 0.000 1.071 121 L CA 2.161 56.950 54.840 -0.086 0.000 0.749 121 L CB -0.990 41.142 42.059 0.120 0.000 0.890 121 L HN 0.369 nan 8.230 nan 0.000 0.431 122 H N -1.047 118.068 119.070 0.075 0.000 2.387 122 H HA -0.134 4.518 4.556 0.160 0.000 0.299 122 H C 2.259 177.649 175.328 0.102 0.000 1.099 122 H CA 0.533 56.719 56.048 0.231 0.000 1.315 122 H CB -0.155 29.717 29.762 0.183 0.000 1.380 122 H HN 0.447 nan 8.280 nan 0.000 0.513 123 G N 1.371 110.216 108.800 0.075 0.000 2.422 123 G HA2 -0.181 3.878 3.960 0.164 0.000 0.218 123 G HA3 -0.181 3.878 3.960 0.164 0.000 0.218 123 G C 1.451 176.267 174.900 -0.140 0.000 1.140 123 G CA 0.894 45.972 45.100 -0.036 0.000 0.775 123 G HN 0.562 nan 8.290 nan 0.000 0.545 124 I N -2.806 117.615 120.570 -0.248 0.000 3.884 124 I HA 0.546 4.814 4.170 0.164 0.000 0.330 124 I C 1.247 177.248 176.117 -0.193 0.000 1.451 124 I CA 0.145 61.294 61.300 -0.252 0.000 1.165 124 I CB -0.015 37.775 38.000 -0.350 0.000 1.097 124 I HN 0.123 nan 8.210 nan 0.000 0.404 125 G N 2.113 110.807 108.800 -0.176 0.000 2.168 125 G HA2 -0.276 3.783 3.960 0.164 0.000 0.257 125 G HA3 -0.276 3.783 3.960 0.164 0.000 0.257 125 G C -0.141 174.718 174.900 -0.068 0.000 0.997 125 G CA 0.463 45.348 45.100 -0.359 0.000 0.708 125 G HN 0.471 nan 8.290 nan 0.000 0.520 126 I N 0.054 120.717 120.570 0.155 0.000 2.566 126 I HA 0.658 4.927 4.170 0.164 0.000 0.303 126 I C 0.631 177.038 176.117 0.483 0.000 0.983 126 I CA -0.263 61.192 61.300 0.259 0.000 1.235 126 I CB 2.151 40.191 38.000 0.066 0.000 1.386 126 I HN 0.062 nan 8.210 nan 0.000 0.494 127 T N 3.267 118.053 114.554 0.386 0.000 2.890 127 T HA 0.200 4.649 4.350 0.164 0.000 0.295 127 T C 0.807 175.687 174.700 0.299 0.000 0.993 127 T CA -0.395 61.885 62.100 0.300 0.000 0.979 127 T CB 0.281 69.187 68.868 0.063 0.000 0.967 127 T HN 0.674 nan 8.240 nan 0.000 0.441 128 H N 4.954 124.177 119.070 0.255 0.000 2.387 128 H HA -0.040 4.623 4.556 0.177 0.000 0.299 128 H C 1.564 176.960 175.328 0.114 0.000 1.099 128 H CA 2.251 58.428 56.048 0.216 0.000 1.315 128 H CB 0.208 30.045 29.762 0.125 0.000 1.380 128 H HN 0.846 nan 8.280 nan 0.000 0.513 129 R N -0.816 119.835 120.500 0.251 0.000 3.961 129 R HA -0.215 4.224 4.340 0.164 0.000 0.457 129 R C -0.261 176.148 176.300 0.182 0.000 0.854 129 R CA 1.578 57.779 56.100 0.169 0.000 1.601 129 R CB -1.483 28.878 30.300 0.101 0.000 2.259 129 R HN 0.371 nan 8.270 nan 0.000 0.486 130 D N 0.437 121.027 120.400 0.317 0.000 2.861 130 D HA 0.304 5.043 4.640 0.164 0.000 0.357 130 D C -0.486 175.895 176.300 0.134 0.000 1.250 130 D CA -0.248 53.875 54.000 0.204 0.000 0.802 130 D CB 0.248 41.116 40.800 0.113 0.000 1.141 130 D HN 0.150 nan 8.370 nan 0.000 0.489 131 I N 2.601 123.180 120.570 0.015 0.000 2.452 131 I HA 0.180 4.449 4.170 0.164 0.000 0.287 131 I C 0.452 176.397 176.117 -0.287 0.000 1.079 131 I CA 0.294 61.460 61.300 -0.223 0.000 1.387 131 I CB 0.284 38.208 38.000 -0.126 0.000 1.404 131 I HN 0.171 nan 8.210 nan 0.000 0.522 132 K N 5.660 125.817 120.400 -0.404 0.000 2.615 132 K HA 0.461 4.880 4.320 0.164 0.000 0.291 132 K C -2.941 173.464 176.600 -0.326 0.000 1.017 132 K CA -1.403 54.497 56.287 -0.645 0.000 0.882 132 K CB 1.390 33.178 32.500 -1.186 0.000 1.522 132 K HN -0.088 nan 8.250 nan 0.000 0.412 133 P HA -0.134 nan 4.420 nan 0.000 0.217 133 P C 0.369 177.636 177.300 -0.055 0.000 1.150 133 P CA 1.406 64.481 63.100 -0.041 0.000 0.832 133 P CB 0.139 31.925 31.700 0.142 0.000 0.787 134 E N -0.714 119.412 120.200 -0.123 0.000 2.171 134 E HA -0.182 4.266 4.350 0.164 0.000 0.197 134 E C 1.238 177.756 176.600 -0.135 0.000 0.997 134 E CA 1.139 57.436 56.400 -0.172 0.000 0.810 134 E CB -0.770 28.752 29.700 -0.296 0.000 0.738 134 E HN 0.238 nan 8.360 nan 0.000 0.467 135 N N -0.201 118.399 118.700 -0.166 0.000 2.270 135 N HA 0.094 4.933 4.740 0.164 0.000 0.198 135 N C -0.671 174.725 175.510 -0.190 0.000 1.117 135 N CA 0.193 53.146 53.050 -0.162 0.000 0.845 135 N CB 0.444 38.836 38.487 -0.159 0.000 0.980 135 N HN 0.122 nan 8.380 nan 0.000 0.486 136 L N 1.569 122.693 121.223 -0.164 0.000 2.321 136 L HA 0.385 4.824 4.340 0.164 0.000 0.272 136 L C 0.192 176.983 176.870 -0.131 0.000 1.050 136 L CA -0.298 54.452 54.840 -0.151 0.000 0.893 136 L CB 0.651 42.614 42.059 -0.161 0.000 1.272 136 L HN -0.183 nan 8.230 nan 0.000 0.435 137 L N 2.937 124.097 121.223 -0.105 0.000 2.482 137 L HA 0.514 4.953 4.340 0.164 0.000 0.242 137 L C -0.155 176.662 176.870 -0.088 0.000 1.210 137 L CA -0.574 54.210 54.840 -0.094 0.000 0.819 137 L CB 0.737 42.744 42.059 -0.087 0.000 1.203 137 L HN 0.404 nan 8.230 nan 0.000 0.495 138 L N -0.253 120.921 121.223 -0.081 0.000 2.445 138 L HA 0.328 4.766 4.340 0.164 0.000 0.262 138 L C -0.886 175.950 176.870 -0.056 0.000 0.974 138 L CA -0.884 53.932 54.840 -0.041 0.000 0.822 138 L CB 2.173 44.221 42.059 -0.018 0.000 1.339 138 L HN 0.645 nan 8.230 nan 0.000 0.409 139 D N 0.593 120.980 120.400 -0.022 0.000 2.475 139 D HA 0.078 4.817 4.640 0.164 0.000 0.286 139 D C 0.752 177.043 176.300 -0.014 0.000 1.205 139 D CA -0.234 53.743 54.000 -0.038 0.000 1.092 139 D CB 0.324 41.118 40.800 -0.009 0.000 1.147 139 D HN 0.572 nan 8.370 nan 0.000 0.575 140 E N -0.190 120.012 120.200 0.004 0.000 2.170 140 E HA -0.097 4.351 4.350 0.164 0.000 0.191 140 E C 1.471 178.086 176.600 0.025 0.000 0.981 140 E CA 0.559 56.971 56.400 0.021 0.000 0.830 140 E CB -0.242 29.480 29.700 0.038 0.000 0.775 140 E HN 0.450 nan 8.360 nan 0.000 0.470 141 R N 0.933 121.447 120.500 0.024 0.000 2.334 141 R HA 0.084 4.523 4.340 0.164 0.000 0.220 141 R C -0.405 175.913 176.300 0.030 0.000 0.917 141 R CA 0.352 56.464 56.100 0.020 0.000 1.073 141 R CB 0.034 30.341 30.300 0.012 0.000 1.056 141 R HN -0.022 nan 8.270 nan 0.000 0.506 142 D N 0.816 121.247 120.400 0.052 0.000 2.947 142 D HA -0.114 4.625 4.640 0.164 0.000 0.224 142 D C -0.924 175.471 176.300 0.159 0.000 1.132 142 D CA 0.647 54.713 54.000 0.110 0.000 0.801 142 D CB -1.023 39.845 40.800 0.113 0.000 1.097 142 D HN 0.202 nan 8.370 nan 0.000 0.431 143 N N 0.550 119.309 118.700 0.098 0.000 2.529 143 N HA 0.365 5.203 4.740 0.164 0.000 0.278 143 N C 0.287 175.866 175.510 0.115 0.000 1.146 143 N CA -0.369 52.743 53.050 0.103 0.000 0.980 143 N CB 1.084 39.597 38.487 0.042 0.000 1.124 143 N HN 0.374 nan 8.380 nan 0.000 0.458 144 L N 1.237 122.547 121.223 0.146 0.000 2.350 144 L HA 0.381 4.820 4.340 0.164 0.000 0.275 144 L C -0.537 176.359 176.870 0.043 0.000 1.099 144 L CA -0.358 54.532 54.840 0.083 0.000 0.808 144 L CB 0.492 42.618 42.059 0.112 0.000 1.149 144 L HN 0.240 nan 8.230 nan 0.000 0.442 145 K N 6.177 126.580 120.400 0.005 0.000 2.427 145 K HA 0.460 4.879 4.320 0.164 0.000 0.252 145 K C -0.992 175.605 176.600 -0.004 0.000 0.931 145 K CA -0.502 55.796 56.287 0.019 0.000 0.793 145 K CB 2.298 34.804 32.500 0.011 0.000 1.211 145 K HN 0.603 nan 8.250 nan 0.000 0.426 146 I N 1.364 121.957 120.570 0.038 0.000 2.471 146 I HA 0.065 4.334 4.170 0.164 0.000 0.286 146 I C 0.645 176.727 176.117 -0.057 0.000 1.079 146 I CA 0.155 61.438 61.300 -0.027 0.000 1.398 146 I CB 1.083 39.115 38.000 0.052 0.000 1.403 146 I HN 0.414 nan 8.210 nan 0.000 0.530 147 S N 4.916 120.510 115.700 -0.178 0.000 2.536 147 S HA 0.415 4.983 4.470 0.164 0.000 0.298 147 S C -0.947 173.486 174.600 -0.279 0.000 1.083 147 S CA -0.388 57.705 58.200 -0.177 0.000 0.995 147 S CB 0.920 64.059 63.200 -0.101 0.000 1.058 147 S HN 0.756 nan 8.310 nan 0.000 0.488 148 D N 1.486 121.680 120.400 -0.344 0.000 5.989 148 D HA -0.172 4.567 4.640 0.164 0.000 0.236 148 D C -0.915 174.954 176.300 -0.719 0.000 1.693 148 D CA 0.581 54.350 54.000 -0.384 0.000 1.470 148 D CB -0.927 39.706 40.800 -0.279 0.000 0.653 148 D HN 0.543 nan 8.370 nan 0.000 0.358 149 F N 0.905 120.733 119.950 -0.203 0.000 2.735 149 F HA 0.341 4.969 4.527 0.168 0.000 0.304 149 F C 2.106 177.771 175.800 -0.225 0.000 1.119 149 F CA 0.040 57.893 58.000 -0.245 0.000 1.280 149 F CB 1.100 40.017 39.000 -0.138 0.000 0.994 149 F HN 0.389 nan 8.300 nan 0.000 0.520 150 G N 0.034 108.743 108.800 -0.152 0.000 2.744 150 G HA2 -0.001 4.057 3.960 0.164 0.000 0.211 150 G HA3 -0.001 4.057 3.960 0.164 0.000 0.211 150 G C 1.244 176.097 174.900 -0.078 0.000 1.143 150 G CA 0.425 45.446 45.100 -0.131 0.000 0.788 150 G HN 0.363 nan 8.290 nan 0.000 0.534 151 L N -0.070 121.091 121.223 -0.104 0.000 2.693 151 L HA 0.377 4.816 4.340 0.164 0.000 0.235 151 L C 1.547 178.391 176.870 -0.044 0.000 1.127 151 L CA -0.316 54.492 54.840 -0.054 0.000 0.914 151 L CB 0.117 42.151 42.059 -0.041 0.000 1.193 151 L HN 0.170 nan 8.230 nan 0.000 0.502 152 A N 0.199 122.991 122.820 -0.047 0.000 2.346 152 A HA 0.521 4.940 4.320 0.164 0.000 0.252 152 A C 0.169 177.788 177.584 0.058 0.000 1.089 152 A CA 0.372 52.440 52.037 0.052 0.000 0.797 152 A CB 0.874 20.007 19.000 0.222 0.000 1.047 152 A HN 0.116 nan 8.150 nan 0.000 0.494 153 T N -0.957 113.652 114.554 0.092 0.000 2.786 153 T HA 0.423 4.872 4.350 0.164 0.000 0.316 153 T C -1.596 173.177 174.700 0.121 0.000 1.503 153 T CA -0.381 61.762 62.100 0.072 0.000 1.019 153 T CB 1.053 69.957 68.868 0.059 0.000 1.415 153 T HN 0.742 nan 8.240 nan 0.000 0.496 154 V N 4.921 124.879 119.914 0.073 0.000 2.320 154 V HA 0.324 4.543 4.120 0.164 0.000 0.265 154 V C 0.737 176.883 176.094 0.087 0.000 1.048 154 V CA -0.299 62.039 62.300 0.064 0.000 0.865 154 V CB -0.114 31.707 31.823 -0.002 0.000 1.043 154 V HN 0.813 nan 8.190 nan 0.000 0.474 155 F N 3.246 123.205 119.950 0.015 0.000 2.765 155 F HA 0.482 5.113 4.527 0.174 0.000 0.302 155 F C 0.677 176.488 175.800 0.019 0.000 1.111 155 F CA -0.343 57.661 58.000 0.006 0.000 1.359 155 F CB 0.124 39.126 39.000 0.003 0.000 1.097 155 F HN 0.334 nan 8.300 nan 0.000 0.577 156 R N 0.542 120.696 120.500 -0.576 0.000 2.522 156 R HA 0.345 4.784 4.340 0.164 0.000 0.283 156 R C -2.550 173.654 176.300 -0.161 0.000 1.074 156 R CA -0.632 55.204 56.100 -0.440 0.000 0.925 156 R CB 1.519 31.387 30.300 -0.719 0.000 1.205 156 R HN 0.221 nan 8.270 nan 0.000 0.436 157 Y N 4.358 124.540 120.300 -0.197 0.000 2.396 157 Y HA 0.249 4.897 4.550 0.163 0.000 0.332 157 Y C -0.591 175.245 175.900 -0.105 0.000 1.034 157 Y CA -0.657 57.360 58.100 -0.138 0.000 1.057 157 Y CB 1.548 39.945 38.460 -0.105 0.000 1.220 157 Y HN 0.841 nan 8.280 nan 0.000 0.440 158 N N 4.057 122.496 118.700 -0.436 0.000 2.740 158 N HA -0.294 4.545 4.740 0.164 0.000 0.248 158 N C -0.068 175.359 175.510 -0.138 0.000 1.062 158 N CA 1.533 54.422 53.050 -0.268 0.000 0.704 158 N CB -1.303 37.087 38.487 -0.162 0.000 0.968 158 N HN 0.856 nan 8.380 nan 0.000 0.547 159 N N -1.654 116.956 118.700 -0.149 0.000 2.753 159 N HA -0.269 4.570 4.740 0.164 0.000 0.251 159 N C -0.549 174.920 175.510 -0.068 0.000 1.097 159 N CA 1.505 54.492 53.050 -0.105 0.000 0.786 159 N CB -0.249 38.188 38.487 -0.084 0.000 1.137 159 N HN 0.549 nan 8.380 nan 0.000 0.566 160 R N 1.314 121.780 120.500 -0.058 0.000 2.388 160 R HA 0.359 4.798 4.340 0.164 0.000 0.314 160 R C -0.931 175.353 176.300 -0.027 0.000 0.959 160 R CA -0.696 55.389 56.100 -0.025 0.000 0.851 160 R CB 0.807 31.105 30.300 -0.003 0.000 1.168 160 R HN 0.333 nan 8.270 nan 0.000 0.472 161 E N 4.455 124.652 120.200 -0.006 0.000 2.316 161 E HA 0.155 4.604 4.350 0.164 0.000 0.275 161 E C -0.623 176.002 176.600 0.042 0.000 1.029 161 E CA -0.635 55.780 56.400 0.026 0.000 0.871 161 E CB 0.654 30.434 29.700 0.134 0.000 1.022 161 E HN 0.460 nan 8.360 nan 0.000 0.418 162 R N 5.471 126.000 120.500 0.049 0.000 2.295 162 R HA 0.329 4.768 4.340 0.164 0.000 0.324 162 R C -0.212 176.093 176.300 0.009 0.000 0.968 162 R CA -0.686 55.421 56.100 0.012 0.000 0.837 162 R CB 0.226 30.521 30.300 -0.009 0.000 1.133 162 R HN 0.498 nan 8.270 nan 0.000 0.450 163 L N 3.199 124.366 121.223 -0.094 0.000 2.482 163 L HA 0.226 4.664 4.340 0.164 0.000 0.273 163 L C 0.563 177.293 176.870 -0.234 0.000 1.228 163 L CA -0.179 54.538 54.840 -0.205 0.000 0.827 163 L CB -0.001 41.862 42.059 -0.327 0.000 1.099 163 L HN 0.398 nan 8.230 nan 0.000 0.494 164 L N 1.008 122.003 121.223 -0.381 0.000 2.331 164 L HA 0.415 4.854 4.340 0.164 0.000 0.268 164 L C 0.166 176.465 176.870 -0.952 0.000 1.015 164 L CA -0.325 54.233 54.840 -0.469 0.000 0.807 164 L CB 1.381 43.278 42.059 -0.271 0.000 1.293 164 L HN 0.764 nan 8.230 nan 0.000 0.451 165 N N -1.957 116.350 118.700 -0.656 0.000 1.983 165 N HA 0.032 4.871 4.740 0.164 0.000 0.234 165 N C -0.134 175.319 175.510 -0.097 0.000 1.339 165 N CA -0.531 52.199 53.050 -0.532 0.000 0.826 165 N CB 0.266 38.578 38.487 -0.292 0.000 1.156 165 N HN 0.327 nan 8.380 nan 0.000 0.468 166 K N 1.075 121.456 120.400 -0.033 0.000 2.350 166 K HA 0.189 4.608 4.320 0.164 0.000 0.279 166 K C -0.592 176.104 176.600 0.159 0.000 1.027 166 K CA -0.186 56.134 56.287 0.056 0.000 0.969 166 K CB 0.537 33.052 32.500 0.025 0.000 0.954 166 K HN 0.109 nan 8.250 nan 0.000 0.474 167 M N 4.287 123.958 119.600 0.117 0.000 2.156 167 M HA 0.143 4.722 4.480 0.164 0.000 0.345 167 M C -0.883 175.455 176.300 0.065 0.000 1.398 167 M CA -0.274 55.084 55.300 0.097 0.000 1.148 167 M CB 0.630 33.262 32.600 0.054 0.000 1.663 167 M HN 0.552 nan 8.290 nan 0.000 0.464 168 C N 2.193 121.535 119.300 0.070 0.000 3.080 168 C HA 0.987 5.546 4.460 0.164 0.000 0.307 168 C C 0.476 175.497 174.990 0.052 0.000 1.311 168 C CA 0.177 59.229 59.018 0.056 0.000 1.533 168 C CB 1.644 29.422 27.740 0.063 0.000 1.970 168 C HN 1.052 nan 8.230 nan 0.000 0.467 169 G N 1.607 110.438 108.800 0.052 0.000 2.342 169 G HA2 0.213 4.272 3.960 0.164 0.000 0.220 169 G HA3 0.213 4.272 3.960 0.164 0.000 0.220 169 G C -0.966 173.971 174.900 0.061 0.000 1.243 169 G CA -0.062 45.076 45.100 0.062 0.000 1.083 169 G HN 0.909 nan 8.290 nan 0.000 0.500 170 T N 0.967 115.580 114.554 0.098 0.000 2.881 170 T HA 0.566 5.015 4.350 0.164 0.000 0.290 170 T C 1.652 176.459 174.700 0.179 0.000 1.000 170 T CA -0.362 61.816 62.100 0.129 0.000 0.978 170 T CB 1.869 70.829 68.868 0.155 0.000 0.997 170 T HN 0.623 nan 8.240 nan 0.000 0.443 171 L N 2.465 123.757 121.223 0.116 0.000 2.043 171 L HA -0.076 4.363 4.340 0.164 0.000 0.212 171 L C -0.516 176.422 176.870 0.113 0.000 1.075 171 L CA 1.612 56.502 54.840 0.084 0.000 0.752 171 L CB -0.907 41.182 42.059 0.051 0.000 0.891 171 L HN 0.493 nan 8.230 nan 0.000 0.432 172 P HA -0.100 nan 4.420 nan 0.000 0.236 172 P C 0.752 177.989 177.300 -0.104 0.000 1.177 172 P CA 1.188 64.285 63.100 -0.005 0.000 0.773 172 P CB 0.034 31.616 31.700 -0.197 0.000 0.878 173 Y N -1.314 119.069 120.300 0.138 0.000 2.503 173 Y HA 0.096 4.640 4.550 -0.010 0.000 0.277 173 Y C 1.492 177.544 175.900 0.254 0.000 1.102 173 Y CA -0.211 58.003 58.100 0.191 0.000 1.261 173 Y CB -0.496 38.032 38.460 0.113 0.000 1.096 173 Y HN -0.340 nan 8.280 nan 0.000 0.546 174 V N 1.479 121.536 119.914 0.238 0.000 2.901 174 V HA 0.132 4.351 4.120 0.164 0.000 0.307 174 V C 0.491 176.389 176.094 -0.326 0.000 1.084 174 V CA -0.421 61.881 62.300 0.004 0.000 1.184 174 V CB 0.512 32.303 31.823 -0.054 0.000 0.941 174 V HN 0.262 nan 8.190 nan 0.000 0.493 175 A N 7.340 129.808 122.820 -0.587 0.000 2.327 175 A HA 0.609 5.027 4.320 0.164 0.000 0.283 175 A C -1.178 175.855 177.584 -0.919 0.000 1.127 175 A CA -1.371 49.956 52.037 -1.183 0.000 0.810 175 A CB 0.547 19.109 19.000 -0.730 0.000 1.066 175 A HN 0.700 nan 8.150 nan 0.000 0.492 176 P HA -0.202 nan 4.420 nan 0.000 0.219 176 P C 1.016 178.053 177.300 -0.439 0.000 1.146 176 P CA 1.466 64.169 63.100 -0.661 0.000 0.808 176 P CB 0.100 31.452 31.700 -0.581 0.000 0.779 177 E N 0.274 120.214 120.200 -0.433 0.000 2.347 177 E HA -0.124 4.325 4.350 0.164 0.000 0.196 177 E C 1.920 178.219 176.600 -0.502 0.000 1.008 177 E CA 0.481 56.685 56.400 -0.327 0.000 0.852 177 E CB -1.007 28.556 29.700 -0.228 0.000 0.783 177 E HN 0.283 nan 8.360 nan 0.000 0.505 178 L N 0.319 121.121 121.223 -0.703 0.000 2.395 178 L HA 0.060 4.499 4.340 0.164 0.000 0.218 178 L C 2.089 178.748 176.870 -0.352 0.000 1.130 178 L CA 0.421 54.730 54.840 -0.885 0.000 0.826 178 L CB 0.125 41.734 42.059 -0.749 0.000 0.941 178 L HN 0.081 nan 8.230 nan 0.000 0.451 179 L N -1.623 119.438 121.223 -0.270 0.000 2.408 179 L HA 0.074 4.513 4.340 0.164 0.000 0.215 179 L C 2.036 178.852 176.870 -0.091 0.000 1.081 179 L CA 0.288 55.040 54.840 -0.147 0.000 0.840 179 L CB -0.064 41.897 42.059 -0.162 0.000 1.002 179 L HN 0.071 nan 8.230 nan 0.000 0.468 180 K N 0.118 120.456 120.400 -0.103 0.000 2.118 180 K HA 0.160 4.579 4.320 0.164 0.000 0.214 180 K C 0.482 177.088 176.600 0.010 0.000 1.023 180 K CA -0.225 56.035 56.287 -0.044 0.000 0.948 180 K CB -0.033 32.437 32.500 -0.049 0.000 0.851 180 K HN -0.015 nan 8.250 nan 0.000 0.455 181 R N 2.082 122.599 120.500 0.029 0.000 2.619 181 R HA -0.049 4.389 4.340 0.164 0.000 0.268 181 R C 1.186 177.610 176.300 0.208 0.000 0.990 181 R CA 0.266 56.438 56.100 0.119 0.000 1.092 181 R CB 0.268 30.668 30.300 0.167 0.000 0.935 181 R HN 0.278 nan 8.270 nan 0.000 0.415 182 R N 1.793 122.367 120.500 0.122 0.000 2.200 182 R HA -0.003 4.435 4.340 0.164 0.000 0.208 182 R C -0.207 176.083 176.300 -0.016 0.000 1.033 182 R CA 1.097 57.240 56.100 0.073 0.000 1.000 182 R CB 0.527 30.837 30.300 0.017 0.000 0.906 182 R HN 0.618 nan 8.270 nan 0.000 0.462 183 E N -0.544 119.636 120.200 -0.034 0.000 2.340 183 E HA 0.328 4.777 4.350 0.164 0.000 0.273 183 E C -1.641 174.881 176.600 -0.130 0.000 0.891 183 E CA -0.747 55.483 56.400 -0.284 0.000 0.757 183 E CB 1.987 31.555 29.700 -0.221 0.000 1.231 183 E HN 0.026 nan 8.360 nan 0.000 0.439 184 F N -1.587 118.306 119.950 -0.095 0.000 2.665 184 F HA 0.385 5.015 4.527 0.172 0.000 0.308 184 F C -0.522 175.214 175.800 -0.107 0.000 1.112 184 F CA -1.166 56.783 58.000 -0.084 0.000 0.972 184 F CB 0.623 39.601 39.000 -0.037 0.000 1.295 184 F HN 0.294 nan 8.300 nan 0.000 0.440 185 H N 1.399 120.575 119.070 0.176 0.000 2.815 185 H HA 0.355 5.009 4.556 0.163 0.000 0.350 185 H C 0.736 176.097 175.328 0.055 0.000 1.080 185 H CA 0.663 56.756 56.048 0.075 0.000 1.433 185 H CB 1.841 31.628 29.762 0.042 0.000 1.432 185 H HN 0.967 nan 8.280 nan 0.000 0.592 186 A N 3.534 126.349 122.820 -0.007 0.000 1.968 186 A HA -0.119 4.300 4.320 0.164 0.000 0.217 186 A C 2.176 179.540 177.584 -0.367 0.000 1.169 186 A CA 1.095 53.012 52.037 -0.201 0.000 0.638 186 A CB -0.168 18.578 19.000 -0.424 0.000 0.812 186 A HN 0.793 nan 8.150 nan 0.000 0.446 187 E N -0.284 119.600 120.200 -0.526 0.000 2.017 187 E HA -0.136 4.313 4.350 0.164 0.000 0.193 187 E C -0.746 175.793 176.600 -0.102 0.000 0.997 187 E CA 1.552 57.634 56.400 -0.530 0.000 0.804 187 E CB -0.716 28.693 29.700 -0.486 0.000 0.757 187 E HN 0.451 nan 8.360 nan 0.000 0.448 188 P HA -0.096 nan 4.420 nan 0.000 0.225 188 P C 1.150 178.539 177.300 0.148 0.000 1.148 188 P CA 0.752 63.912 63.100 0.100 0.000 0.779 188 P CB 0.135 31.897 31.700 0.104 0.000 0.780 189 V N 0.321 120.287 119.914 0.087 0.000 2.379 189 V HA -0.185 4.033 4.120 0.164 0.000 0.245 189 V C 1.974 178.170 176.094 0.169 0.000 1.044 189 V CA 1.999 64.345 62.300 0.077 0.000 1.036 189 V CB -1.060 30.766 31.823 0.005 0.000 0.664 189 V HN 0.076 nan 8.190 nan 0.000 0.453 190 D N -0.048 120.450 120.400 0.164 0.000 2.144 190 D HA -0.118 4.620 4.640 0.164 0.000 0.199 190 D C 2.138 178.580 176.300 0.237 0.000 0.984 190 D CA 1.032 55.165 54.000 0.221 0.000 0.834 190 D CB -0.183 40.810 40.800 0.321 0.000 0.955 190 D HN 0.283 nan 8.370 nan 0.000 0.465 191 V N 0.650 120.713 119.914 0.247 0.000 2.427 191 V HA -0.182 4.037 4.120 0.164 0.000 0.248 191 V C 2.097 178.360 176.094 0.282 0.000 1.051 191 V CA 1.119 63.562 62.300 0.238 0.000 1.048 191 V CB -0.297 31.652 31.823 0.210 0.000 0.666 191 V HN 0.394 nan 8.190 nan 0.000 0.456 192 W N 1.372 122.751 121.300 0.131 0.000 2.378 192 W HA -0.224 4.551 4.660 0.192 0.000 0.313 192 W C 2.911 179.520 176.519 0.149 0.000 1.197 192 W CA 2.485 59.911 57.345 0.136 0.000 1.304 192 W CB -0.767 28.758 29.460 0.108 0.000 1.148 192 W HN 0.488 nan 8.180 nan 0.000 0.494 193 S N 0.656 116.662 115.700 0.509 0.000 2.372 193 S HA -0.299 4.270 4.470 0.164 0.000 0.227 193 S C 1.930 176.701 174.600 0.284 0.000 1.044 193 S CA 2.076 60.520 58.200 0.407 0.000 1.050 193 S CB -1.408 61.967 63.200 0.293 0.000 0.901 193 S HN 0.284 nan 8.310 nan 0.000 0.447 194 C N 1.601 121.041 119.300 0.235 0.000 2.422 194 C HA 0.194 4.753 4.460 0.164 0.000 0.286 194 C C 2.798 177.967 174.990 0.298 0.000 1.412 194 C CA 0.271 59.439 59.018 0.250 0.000 1.786 194 C CB -2.020 25.853 27.740 0.222 0.000 1.835 194 C HN 0.835 nan 8.230 nan 0.000 0.533 195 G N -0.016 108.871 108.800 0.145 0.000 2.545 195 G HA2 0.037 4.096 3.960 0.164 0.000 0.212 195 G HA3 0.037 4.096 3.960 0.164 0.000 0.212 195 G C 1.356 176.177 174.900 -0.131 0.000 1.144 195 G CA 0.232 45.323 45.100 -0.015 0.000 0.813 195 G HN 0.370 nan 8.290 nan 0.000 0.531 196 I N 1.424 121.921 120.570 -0.122 0.000 2.394 196 I HA -0.063 4.205 4.170 0.164 0.000 0.251 196 I C 2.770 178.854 176.117 -0.055 0.000 1.136 196 I CA 0.681 61.866 61.300 -0.192 0.000 1.425 196 I CB -0.829 37.054 38.000 -0.195 0.000 1.079 196 I HN 0.003 nan 8.210 nan 0.000 0.425 197 V N 0.724 120.722 119.914 0.139 0.000 2.626 197 V HA -0.209 4.009 4.120 0.164 0.000 0.252 197 V C 2.408 178.554 176.094 0.087 0.000 1.067 197 V CA 1.040 63.442 62.300 0.170 0.000 1.081 197 V CB -0.512 31.429 31.823 0.198 0.000 0.686 197 V HN 0.295 nan 8.190 nan 0.000 0.468 198 L N 0.025 121.271 121.223 0.039 0.000 2.131 198 L HA -0.051 4.387 4.340 0.164 0.000 0.206 198 L C 2.419 179.203 176.870 -0.145 0.000 1.087 198 L CA 2.159 56.956 54.840 -0.071 0.000 0.767 198 L CB -0.916 40.983 42.059 -0.267 0.000 0.917 198 L HN 0.329 nan 8.230 nan 0.000 0.441 199 T N -0.195 114.250 114.554 -0.181 0.000 2.821 199 T HA -0.108 4.340 4.350 0.164 0.000 0.267 199 T C 1.927 176.483 174.700 -0.241 0.000 1.046 199 T CA 1.182 63.132 62.100 -0.250 0.000 1.139 199 T CB -0.468 68.174 68.868 -0.377 0.000 0.871 199 T HN 0.466 nan 8.240 nan 0.000 0.454 200 A N 1.651 124.364 122.820 -0.178 0.000 1.902 200 A HA 0.010 4.429 4.320 0.164 0.000 0.217 200 A C 2.296 179.828 177.584 -0.087 0.000 1.181 200 A CA 1.307 53.266 52.037 -0.129 0.000 0.623 200 A CB -0.667 18.314 19.000 -0.032 0.000 0.818 200 A HN 0.444 nan 8.150 nan 0.000 0.443 201 M N -0.983 118.592 119.600 -0.042 0.000 2.460 201 M HA 0.042 4.620 4.480 0.164 0.000 0.263 201 M C 1.091 177.377 176.300 -0.023 0.000 1.071 201 M CA 1.011 56.313 55.300 0.002 0.000 1.096 201 M CB -0.135 32.517 32.600 0.086 0.000 1.408 201 M HN 0.358 nan 8.290 nan 0.000 0.463 202 L N -2.143 119.030 121.223 -0.083 0.000 2.920 202 L HA 0.290 4.728 4.340 0.164 0.000 0.257 202 L C 1.792 178.588 176.870 -0.123 0.000 1.150 202 L CA -0.094 54.687 54.840 -0.097 0.000 0.959 202 L CB 0.116 42.085 42.059 -0.149 0.000 1.321 202 L HN 0.111 nan 8.230 nan 0.000 0.555 203 A N -0.754 121.969 122.820 -0.160 0.000 2.226 203 A HA 0.488 4.907 4.320 0.164 0.000 0.207 203 A C 1.678 179.153 177.584 -0.182 0.000 1.293 203 A CA 0.676 52.595 52.037 -0.197 0.000 0.968 203 A CB 0.323 19.139 19.000 -0.307 0.000 1.044 203 A HN 0.320 nan 8.150 nan 0.000 0.493 204 G N 0.362 109.065 108.800 -0.162 0.000 2.175 204 G HA2 -0.287 3.772 3.960 0.164 0.000 0.265 204 G HA3 -0.287 3.772 3.960 0.164 0.000 0.265 204 G C -0.068 174.734 174.900 -0.163 0.000 0.979 204 G CA 0.999 46.011 45.100 -0.146 0.000 0.663 204 G HN 1.098 nan 8.290 nan 0.000 0.533 205 E N -0.938 119.133 120.200 -0.216 0.000 2.393 205 E HA 0.743 5.192 4.350 0.164 0.000 0.273 205 E C -0.455 175.950 176.600 -0.325 0.000 0.918 205 E CA -1.417 54.844 56.400 -0.233 0.000 0.773 205 E CB 1.492 31.053 29.700 -0.233 0.000 1.275 205 E HN 0.122 nan 8.360 nan 0.000 0.451 206 L N 2.513 123.548 121.223 -0.314 0.000 2.305 206 L HA 0.247 4.685 4.340 0.164 0.000 0.281 206 L C -1.339 175.213 176.870 -0.531 0.000 1.085 206 L CA -1.819 52.756 54.840 -0.441 0.000 0.813 206 L CB 0.988 42.823 42.059 -0.373 0.000 1.157 206 L HN 0.605 nan 8.230 nan 0.000 0.436 207 P HA -0.125 nan 4.420 nan 0.000 0.216 207 P C -0.800 176.285 177.300 -0.358 0.000 1.150 207 P CA 1.289 63.895 63.100 -0.823 0.000 0.837 207 P CB 0.083 30.957 31.700 -1.377 0.000 0.786 208 W N -3.316 117.918 121.300 -0.110 0.000 3.248 208 W HA 0.429 5.211 4.660 0.203 0.000 0.311 208 W C 0.214 176.696 176.519 -0.060 0.000 1.258 208 W CA -0.926 56.397 57.345 -0.038 0.000 1.191 208 W CB -0.498 28.996 29.460 0.056 0.000 1.389 208 W HN -0.416 nan 8.180 nan 0.000 0.561 209 D N 0.709 121.256 120.400 0.245 0.000 2.126 209 D HA -0.184 4.555 4.640 0.164 0.000 0.190 209 D C 0.385 176.798 176.300 0.189 0.000 1.001 209 D CA 2.506 56.596 54.000 0.150 0.000 0.841 209 D CB 0.284 41.144 40.800 0.100 0.000 0.949 209 D HN 0.562 nan 8.370 nan 0.000 0.446 210 Q N -1.771 118.159 119.800 0.217 0.000 2.438 210 Q HA 0.393 4.832 4.340 0.164 0.000 0.272 210 Q C -3.008 172.850 176.000 -0.237 0.000 0.994 210 Q CA -1.640 54.202 55.803 0.066 0.000 0.887 210 Q CB 2.326 31.053 28.738 -0.017 0.000 1.432 210 Q HN -0.154 nan 8.270 nan 0.000 0.392 211 P HA 0.042 nan 4.420 nan 0.000 0.247 211 P C -0.793 176.056 177.300 -0.752 0.000 1.756 211 P CA 0.404 62.788 63.100 -1.192 0.000 1.117 211 P CB 0.366 31.356 31.700 -1.184 0.000 1.869 212 S N 1.474 116.928 115.700 -0.410 0.000 2.806 212 S HA 0.481 5.050 4.470 0.164 0.000 0.306 212 S C 0.121 174.725 174.600 0.007 0.000 1.167 212 S CA -0.461 57.648 58.200 -0.153 0.000 0.847 212 S CB 1.463 64.596 63.200 -0.111 0.000 1.216 212 S HN 0.016 nan 8.310 nan 0.000 0.532 213 D N 0.826 121.232 120.400 0.011 0.000 2.431 213 D HA 0.134 4.873 4.640 0.164 0.000 0.227 213 D C 0.619 176.933 176.300 0.023 0.000 1.030 213 D CA 0.614 54.635 54.000 0.034 0.000 0.897 213 D CB 0.234 41.045 40.800 0.018 0.000 1.058 213 D HN 0.553 nan 8.370 nan 0.000 0.500 214 S N 0.411 116.119 115.700 0.013 0.000 3.697 214 S HA 0.296 4.865 4.470 0.164 0.000 0.207 214 S C -0.105 174.510 174.600 0.025 0.000 1.459 214 S CA -0.848 57.362 58.200 0.016 0.000 1.122 214 S CB -0.331 62.875 63.200 0.010 0.000 1.311 214 S HN 0.299 nan 8.310 nan 0.000 0.487 215 C N 2.249 121.572 119.300 0.038 0.000 2.660 215 C HA 0.460 5.019 4.460 0.164 0.000 0.336 215 C C 1.311 176.351 174.990 0.083 0.000 1.058 215 C CA -0.411 58.642 59.018 0.059 0.000 1.368 215 C CB 0.547 28.315 27.740 0.047 0.000 1.884 215 C HN 0.740 nan 8.230 nan 0.000 0.454 216 Q N 2.402 122.250 119.800 0.080 0.000 2.152 216 Q HA -0.193 4.246 4.340 0.164 0.000 0.206 216 Q C 1.577 177.654 176.000 0.128 0.000 0.985 216 Q CA 2.588 58.441 55.803 0.084 0.000 0.863 216 Q CB 0.182 28.965 28.738 0.074 0.000 0.904 216 Q HN 0.908 nan 8.270 nan 0.000 0.422 217 E N -1.409 118.905 120.200 0.189 0.000 2.072 217 E HA -0.155 4.293 4.350 0.164 0.000 0.191 217 E C 1.516 178.373 176.600 0.428 0.000 0.985 217 E CA 1.257 57.843 56.400 0.311 0.000 0.801 217 E CB -0.425 29.497 29.700 0.371 0.000 0.750 217 E HN 0.478 nan 8.360 nan 0.000 0.452 218 Y N 0.938 121.295 120.300 0.094 0.000 2.263 218 Y HA -0.091 4.557 4.550 0.164 0.000 0.292 218 Y C 2.093 177.980 175.900 -0.021 0.000 1.130 218 Y CA 1.239 59.181 58.100 -0.262 0.000 1.179 218 Y CB -0.230 37.749 38.460 -0.801 0.000 0.998 218 Y HN -0.079 nan 8.280 nan 0.000 0.532 219 S N 0.106 115.757 115.700 -0.080 0.000 2.447 219 S HA -0.149 4.420 4.470 0.164 0.000 0.233 219 S C 1.343 175.901 174.600 -0.070 0.000 1.006 219 S CA 1.290 59.413 58.200 -0.129 0.000 0.957 219 S CB -0.230 62.947 63.200 -0.038 0.000 0.773 219 S HN 0.520 nan 8.310 nan 0.000 0.507 220 D N -0.033 120.393 120.400 0.044 0.000 2.277 220 D HA -0.022 4.716 4.640 0.164 0.000 0.208 220 D C 1.359 177.719 176.300 0.101 0.000 0.962 220 D CA 0.301 54.344 54.000 0.073 0.000 0.865 220 D CB -0.080 40.795 40.800 0.124 0.000 0.939 220 D HN 0.566 nan 8.370 nan 0.000 0.510 221 W N 2.106 123.375 121.300 -0.051 0.000 2.480 221 W HA -0.159 4.630 4.660 0.216 0.000 0.299 221 W C 2.171 178.542 176.519 -0.247 0.000 1.187 221 W CA 1.649 58.922 57.345 -0.119 0.000 1.347 221 W CB 0.163 29.695 29.460 0.120 0.000 1.121 221 W HN -0.088 nan 8.180 nan 0.000 0.533 222 K N 1.163 121.314 120.400 -0.415 0.000 2.211 222 K HA -0.180 4.239 4.320 0.164 0.000 0.204 222 K C 1.719 178.118 176.600 -0.334 0.000 1.047 222 K CA 2.291 58.296 56.287 -0.470 0.000 0.935 222 K CB -1.616 30.631 32.500 -0.421 0.000 0.728 222 K HN 0.524 nan 8.250 nan 0.000 0.452 223 E N 0.408 120.468 120.200 -0.234 0.000 2.502 223 E HA 0.147 4.595 4.350 0.164 0.000 0.194 223 E C 0.936 177.443 176.600 -0.155 0.000 1.062 223 E CA 0.593 56.903 56.400 -0.150 0.000 0.867 223 E CB -0.535 29.123 29.700 -0.071 0.000 0.888 223 E HN 0.654 nan 8.360 nan 0.000 0.510 224 K N -0.874 119.362 120.400 -0.273 0.000 3.230 224 K HA -0.169 4.250 4.320 0.164 0.000 0.285 224 K C -0.208 176.325 176.600 -0.111 0.000 1.196 224 K CA 0.977 57.103 56.287 -0.268 0.000 0.838 224 K CB -1.619 30.770 32.500 -0.185 0.000 1.262 224 K HN 0.430 nan 8.250 nan 0.000 0.492 225 K N 1.174 121.514 120.400 -0.100 0.000 2.199 225 K HA 0.000 4.419 4.320 0.164 0.000 0.226 225 K C 1.095 177.585 176.600 -0.183 0.000 1.237 225 K CA 0.702 56.869 56.287 -0.199 0.000 1.170 225 K CB -0.079 32.213 32.500 -0.346 0.000 1.418 225 K HN 0.271 nan 8.250 nan 0.000 0.255 226 T N -2.479 112.069 114.554 -0.010 0.000 3.148 226 T HA -0.103 4.346 4.350 0.164 0.000 0.253 226 T C 1.344 176.166 174.700 0.203 0.000 1.134 226 T CA 0.051 62.242 62.100 0.151 0.000 1.051 226 T CB -0.426 68.532 68.868 0.151 0.000 0.959 226 T HN 0.573 nan 8.240 nan 0.000 0.525 227 Y N 1.006 121.409 120.300 0.172 0.000 2.584 227 Y HA 0.628 5.280 4.550 0.170 0.000 0.317 227 Y C 0.180 176.161 175.900 0.136 0.000 1.208 227 Y CA -1.245 56.932 58.100 0.129 0.000 1.299 227 Y CB -0.968 37.541 38.460 0.083 0.000 1.047 227 Y HN 0.166 nan 8.280 nan 0.000 0.506 228 L N 0.197 121.410 121.223 -0.018 0.000 2.257 228 L HA 0.390 4.828 4.340 0.164 0.000 0.257 228 L C -0.286 176.586 176.870 0.004 0.000 1.033 228 L CA -1.475 53.360 54.840 -0.008 0.000 0.835 228 L CB 1.187 43.181 42.059 -0.107 0.000 1.398 228 L HN -0.035 nan 8.230 nan 0.000 0.429 229 N N 1.948 120.597 118.700 -0.085 0.000 2.492 229 N HA 0.113 4.951 4.740 0.164 0.000 0.260 229 N C -1.904 173.301 175.510 -0.507 0.000 1.215 229 N CA -0.924 51.986 53.050 -0.234 0.000 0.923 229 N CB 0.796 39.175 38.487 -0.180 0.000 1.092 229 N HN 0.362 nan 8.380 nan 0.000 0.448 230 P HA 0.079 nan 4.420 nan 0.000 0.255 230 P C 0.548 177.521 177.300 -0.546 0.000 1.248 230 P CA 0.407 63.073 63.100 -0.723 0.000 0.807 230 P CB 0.023 31.201 31.700 -0.869 0.000 1.150 231 W N 2.451 123.695 121.300 -0.095 0.000 2.436 231 W HA -0.022 4.713 4.660 0.126 0.000 0.284 231 W C 2.174 178.675 176.519 -0.030 0.000 1.225 231 W CA 0.453 57.761 57.345 -0.061 0.000 1.271 231 W CB -0.642 28.837 29.460 0.032 0.000 1.114 231 W HN 0.014 nan 8.180 nan 0.000 0.559 232 K N 1.136 121.619 120.400 0.139 0.000 2.439 232 K HA -0.018 4.401 4.320 0.164 0.000 0.197 232 K C 1.156 177.777 176.600 0.034 0.000 1.041 232 K CA 1.022 57.368 56.287 0.098 0.000 0.970 232 K CB -0.354 32.201 32.500 0.092 0.000 0.773 232 K HN 0.145 nan 8.250 nan 0.000 0.479 233 K N 0.905 121.294 120.400 -0.018 0.000 2.417 233 K HA 0.236 4.654 4.320 0.164 0.000 0.196 233 K C -0.044 176.531 176.600 -0.042 0.000 1.023 233 K CA 0.073 56.335 56.287 -0.042 0.000 1.122 233 K CB 0.193 32.642 32.500 -0.085 0.000 0.850 233 K HN 0.174 nan 8.250 nan 0.000 0.521 234 I N 0.586 121.146 120.570 -0.016 0.000 2.474 234 I HA 0.136 4.405 4.170 0.164 0.000 0.294 234 I C -0.259 175.849 176.117 -0.015 0.000 1.005 234 I CA -1.099 60.178 61.300 -0.038 0.000 1.113 234 I CB 1.756 39.739 38.000 -0.027 0.000 1.289 234 I HN -0.119 nan 8.210 nan 0.000 0.436 235 D N 2.311 122.679 120.400 -0.054 0.000 2.329 235 D HA 0.106 4.845 4.640 0.164 0.000 0.246 235 D C 1.243 177.522 176.300 -0.034 0.000 1.111 235 D CA -0.001 53.982 54.000 -0.027 0.000 0.941 235 D CB 1.416 42.203 40.800 -0.023 0.000 1.169 235 D HN 0.565 nan 8.370 nan 0.000 0.441 236 S N 1.774 117.478 115.700 0.007 0.000 2.399 236 S HA -0.180 4.389 4.470 0.164 0.000 0.231 236 S C 1.956 176.561 174.600 0.008 0.000 1.022 236 S CA 1.050 59.262 58.200 0.020 0.000 0.983 236 S CB -0.496 62.722 63.200 0.030 0.000 0.803 236 S HN 0.503 nan 8.310 nan 0.000 0.480 237 A N 3.487 126.315 122.820 0.014 0.000 1.851 237 A HA 0.019 4.438 4.320 0.164 0.000 0.216 237 A C 0.359 177.904 177.584 -0.064 0.000 1.195 237 A CA 1.628 53.705 52.037 0.068 0.000 0.622 237 A CB -1.742 17.391 19.000 0.221 0.000 0.831 237 A HN 0.632 nan 8.150 nan 0.000 0.444 238 P HA -0.015 nan 4.420 nan 0.000 0.236 238 P C 1.277 178.348 177.300 -0.380 0.000 1.177 238 P CA 0.551 63.150 63.100 -0.834 0.000 0.773 238 P CB 0.013 30.736 31.700 -1.629 0.000 0.878 239 L N -0.125 121.003 121.223 -0.159 0.000 2.341 239 L HA 0.194 4.633 4.340 0.164 0.000 0.214 239 L C 2.334 179.295 176.870 0.152 0.000 1.115 239 L CA 1.137 55.990 54.840 0.021 0.000 0.820 239 L CB -1.245 40.873 42.059 0.099 0.000 0.944 239 L HN -0.130 nan 8.230 nan 0.000 0.452 240 A N -0.584 122.287 122.820 0.086 0.000 1.930 240 A HA -0.159 4.259 4.320 0.164 0.000 0.217 240 A C 2.154 179.813 177.584 0.124 0.000 1.175 240 A CA 1.756 53.852 52.037 0.098 0.000 0.627 240 A CB -0.796 18.238 19.000 0.057 0.000 0.815 240 A HN 0.435 nan 8.150 nan 0.000 0.443 241 L N -0.526 120.752 121.223 0.093 0.000 2.109 241 L HA 0.031 4.469 4.340 0.164 0.000 0.207 241 L C 2.127 179.037 176.870 0.068 0.000 1.086 241 L CA 1.448 56.348 54.840 0.100 0.000 0.760 241 L CB -0.453 41.679 42.059 0.122 0.000 0.910 241 L HN 0.360 nan 8.230 nan 0.000 0.437 242 L N -1.397 119.834 121.223 0.014 0.000 2.156 242 L HA -0.190 4.249 4.340 0.164 0.000 0.208 242 L C 2.373 179.295 176.870 0.087 0.000 1.095 242 L CA 0.960 55.776 54.840 -0.039 0.000 0.770 242 L CB -0.620 41.356 42.059 -0.137 0.000 0.914 242 L HN 0.330 nan 8.230 nan 0.000 0.439 243 H N 0.131 119.288 119.070 0.145 0.000 2.460 243 H HA -0.180 4.479 4.556 0.172 0.000 0.297 243 H C 1.998 177.375 175.328 0.083 0.000 1.103 243 H CA 1.530 57.649 56.048 0.117 0.000 1.292 243 H CB 0.146 29.886 29.762 -0.036 0.000 1.376 243 H HN 0.243 nan 8.280 nan 0.000 0.531 244 K N -0.652 119.858 120.400 0.183 0.000 2.284 244 K HA 0.094 4.512 4.320 0.164 0.000 0.198 244 K C 1.656 178.330 176.600 0.124 0.000 1.048 244 K CA 0.626 56.993 56.287 0.134 0.000 0.987 244 K CB 0.613 33.180 32.500 0.111 0.000 0.800 244 K HN 0.262 nan 8.250 nan 0.000 0.486 245 I N 1.011 121.635 120.570 0.090 0.000 2.494 245 I HA -0.097 4.171 4.170 0.164 0.000 0.250 245 I C 0.910 177.002 176.117 -0.042 0.000 1.112 245 I CA 0.656 61.989 61.300 0.055 0.000 1.438 245 I CB 0.162 38.173 38.000 0.019 0.000 1.111 245 I HN -0.014 nan 8.210 nan 0.000 0.431 246 L N 2.716 123.837 121.223 -0.170 0.000 2.583 246 L HA 0.227 4.665 4.340 0.164 0.000 0.239 246 L C -0.619 176.401 176.870 0.249 0.000 1.347 246 L CA -0.293 54.257 54.840 -0.484 0.000 1.246 246 L CB -0.478 41.215 42.059 -0.610 0.000 1.496 246 L HN -0.050 nan 8.230 nan 0.000 0.413 247 V N 0.325 120.470 119.914 0.385 0.000 2.472 247 V HA 0.087 4.306 4.120 0.164 0.000 0.290 247 V C 1.277 177.729 176.094 0.597 0.000 1.037 247 V CA -0.422 62.135 62.300 0.429 0.000 0.908 247 V CB 2.207 34.181 31.823 0.253 0.000 0.985 247 V HN 0.531 nan 8.190 nan 0.000 0.454 248 E N 3.856 124.334 120.200 0.462 0.000 2.038 248 E HA -0.207 4.242 4.350 0.164 0.000 0.195 248 E C 1.075 177.787 176.600 0.186 0.000 1.000 248 E CA 1.173 57.780 56.400 0.344 0.000 0.803 248 E CB 0.060 29.910 29.700 0.249 0.000 0.750 248 E HN 0.742 nan 8.360 nan 0.000 0.448 249 N N 0.654 119.446 118.700 0.155 0.000 2.405 249 N HA 0.030 4.868 4.740 0.164 0.000 0.260 249 N C -2.122 173.463 175.510 0.124 0.000 1.152 249 N CA -1.518 51.596 53.050 0.108 0.000 0.948 249 N CB 1.303 39.839 38.487 0.082 0.000 1.111 249 N HN -0.081 nan 8.380 nan 0.000 0.485 250 P HA -0.113 nan 4.420 nan 0.000 0.219 250 P C 0.523 177.879 177.300 0.094 0.000 1.146 250 P CA 1.201 64.371 63.100 0.117 0.000 0.808 250 P CB 0.183 31.950 31.700 0.113 0.000 0.779 251 S N -1.315 114.431 115.700 0.078 0.000 2.501 251 S HA 0.180 4.749 4.470 0.164 0.000 0.220 251 S C 1.920 176.551 174.600 0.052 0.000 0.997 251 S CA 0.563 58.793 58.200 0.049 0.000 0.919 251 S CB -0.699 62.528 63.200 0.046 0.000 0.778 251 S HN 0.097 nan 8.310 nan 0.000 0.523 252 A N 1.517 124.379 122.820 0.071 0.000 2.132 252 A HA 0.247 4.666 4.320 0.164 0.000 0.213 252 A C 1.288 178.925 177.584 0.088 0.000 1.154 252 A CA -0.126 51.953 52.037 0.070 0.000 0.753 252 A CB -0.257 18.785 19.000 0.070 0.000 0.826 252 A HN 0.426 nan 8.150 nan 0.000 0.469 253 R N -0.096 120.473 120.500 0.115 0.000 2.738 253 R HA 0.372 4.811 4.340 0.164 0.000 0.268 253 R C -0.111 176.254 176.300 0.108 0.000 1.062 253 R CA -0.228 55.958 56.100 0.143 0.000 1.158 253 R CB 0.236 30.653 30.300 0.195 0.000 1.046 253 R HN 0.410 nan 8.270 nan 0.000 0.493 254 I N 1.318 121.956 120.570 0.113 0.000 2.886 254 I HA 0.142 4.411 4.170 0.164 0.000 0.299 254 I C 0.056 176.224 176.117 0.086 0.000 1.044 254 I CA -0.000 61.353 61.300 0.088 0.000 1.310 254 I CB 1.262 39.316 38.000 0.089 0.000 1.441 254 I HN 0.819 nan 8.210 nan 0.000 0.578 255 T N 2.957 117.547 114.554 0.060 0.000 2.942 255 T HA 0.424 4.873 4.350 0.164 0.000 0.289 255 T C 1.102 175.822 174.700 0.032 0.000 1.044 255 T CA -0.711 61.421 62.100 0.054 0.000 1.023 255 T CB 1.488 70.378 68.868 0.038 0.000 1.123 255 T HN 0.511 nan 8.240 nan 0.000 0.512 256 I N 0.926 121.516 120.570 0.034 0.000 2.361 256 I HA -0.021 4.248 4.170 0.164 0.000 0.251 256 I C -0.816 175.263 176.117 -0.063 0.000 1.133 256 I CA 0.738 62.025 61.300 -0.021 0.000 1.413 256 I CB -1.020 36.976 38.000 -0.008 0.000 1.073 256 I HN 0.525 nan 8.210 nan 0.000 0.424 257 P HA -0.122 nan 4.420 nan 0.000 0.218 257 P C 0.848 178.120 177.300 -0.047 0.000 1.149 257 P CA 1.340 64.420 63.100 -0.033 0.000 0.817 257 P CB 0.013 31.712 31.700 -0.002 0.000 0.785 258 D N -1.717 118.666 120.400 -0.029 0.000 2.349 258 D HA 0.068 4.807 4.640 0.164 0.000 0.215 258 D C 1.796 178.071 176.300 -0.043 0.000 1.016 258 D CA 0.359 54.346 54.000 -0.021 0.000 0.870 258 D CB -0.242 40.565 40.800 0.010 0.000 0.917 258 D HN 0.191 nan 8.370 nan 0.000 0.524 259 I N 0.655 121.169 120.570 -0.094 0.000 2.235 259 I HA -0.173 4.095 4.170 0.164 0.000 0.241 259 I C 2.081 177.913 176.117 -0.474 0.000 1.085 259 I CA 0.784 61.982 61.300 -0.170 0.000 1.378 259 I CB 0.038 37.967 38.000 -0.119 0.000 1.076 259 I HN -0.199 nan 8.210 nan 0.000 0.415 260 K N 0.745 120.806 120.400 -0.566 0.000 2.304 260 K HA -0.236 4.183 4.320 0.164 0.000 0.204 260 K C 1.220 177.723 176.600 -0.162 0.000 1.044 260 K CA 1.395 57.376 56.287 -0.509 0.000 0.932 260 K CB -0.122 32.249 32.500 -0.216 0.000 0.735 260 K HN 0.247 nan 8.250 nan 0.000 0.468 261 K N 0.640 120.985 120.400 -0.091 0.000 2.440 261 K HA 0.031 4.449 4.320 0.164 0.000 0.206 261 K C -0.502 176.130 176.600 0.053 0.000 1.025 261 K CA -0.251 56.042 56.287 0.010 0.000 1.135 261 K CB 0.451 32.958 32.500 0.011 0.000 0.856 261 K HN 0.102 nan 8.250 nan 0.000 0.502 262 D N 0.464 120.906 120.400 0.070 0.000 2.362 262 D HA 0.033 4.771 4.640 0.164 0.000 0.242 262 D C 1.128 177.548 176.300 0.199 0.000 1.132 262 D CA 0.051 54.142 54.000 0.151 0.000 0.907 262 D CB 1.026 41.958 40.800 0.218 0.000 1.195 262 D HN -0.105 nan 8.370 nan 0.000 0.429 263 R N 2.184 122.798 120.500 0.190 0.000 2.073 263 R HA -0.142 4.297 4.340 0.164 0.000 0.234 263 R C 1.707 178.143 176.300 0.227 0.000 1.134 263 R CA 1.420 57.627 56.100 0.178 0.000 0.952 263 R CB -0.382 30.012 30.300 0.156 0.000 0.850 263 R HN 0.734 nan 8.270 nan 0.000 0.433 264 W N -0.033 121.344 121.300 0.129 0.000 2.518 264 W HA -0.169 4.587 4.660 0.160 0.000 0.273 264 W C 1.693 178.331 176.519 0.199 0.000 1.247 264 W CA 0.798 58.219 57.345 0.127 0.000 1.288 264 W CB -0.355 29.160 29.460 0.092 0.000 1.107 264 W HN 0.130 nan 8.180 nan 0.000 0.586 265 Y N 1.278 121.588 120.300 0.017 0.000 2.293 265 Y HA -0.148 4.494 4.550 0.153 0.000 0.291 265 Y C 1.769 177.628 175.900 -0.068 0.000 1.137 265 Y CA 2.113 60.166 58.100 -0.078 0.000 1.202 265 Y CB -0.353 38.180 38.460 0.123 0.000 0.990 265 Y HN -0.103 nan 8.280 nan 0.000 0.537 266 N N 0.377 119.140 118.700 0.104 0.000 2.236 266 N HA 0.012 4.851 4.740 0.164 0.000 0.196 266 N C -0.240 175.252 175.510 -0.030 0.000 1.114 266 N CA 0.064 53.139 53.050 0.043 0.000 0.859 266 N CB 0.242 38.790 38.487 0.101 0.000 0.982 266 N HN 0.196 nan 8.380 nan 0.000 0.493 267 K N 2.726 123.073 120.400 -0.089 0.000 2.383 267 K HA 0.158 4.577 4.320 0.164 0.000 0.286 267 K C -2.551 173.966 176.600 -0.138 0.000 1.051 267 K CA -1.337 54.902 56.287 -0.079 0.000 0.974 267 K CB 0.684 33.159 32.500 -0.042 0.000 0.968 267 K HN -0.159 nan 8.250 nan 0.000 0.475 268 P HA 0.074 nan 4.420 nan 0.000 0.276 268 P C -1.085 176.169 177.300 -0.078 0.000 1.264 268 P CA 0.070 63.116 63.100 -0.091 0.000 0.769 268 P CB 0.477 32.145 31.700 -0.053 0.000 0.840 269 L N 2.166 123.324 121.223 -0.108 0.000 2.317 269 L HA 0.586 5.025 4.340 0.164 0.000 0.281 269 L C 1.223 178.059 176.870 -0.056 0.000 1.024 269 L CA -0.914 53.889 54.840 -0.061 0.000 0.810 269 L CB 1.144 43.169 42.059 -0.058 0.000 1.240 269 L HN 0.240 nan 8.230 nan 0.000 0.427 270 K N 0.000 120.384 120.400 -0.027 0.000 2.780 270 K HA 0.000 4.419 4.320 0.164 0.000 0.191 270 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 270 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543