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 1j2u_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.611 176.600 0.018 0.000 0.988 3 K CA 0.000 56.293 56.287 0.010 0.000 0.838 3 K CB 0.000 32.500 32.500 0.001 0.000 1.064 4 S N 1.410 117.138 115.700 0.047 0.000 2.571 4 S HA -0.019 4.450 4.470 -0.002 0.000 0.298 4 S C 1.105 175.718 174.600 0.022 0.000 1.280 4 S CA 0.317 58.566 58.200 0.081 0.000 1.052 4 S CB 0.467 63.758 63.200 0.151 0.000 0.799 4 S HN 0.509 nan 8.310 nan 0.000 0.501 5 V N 2.969 122.840 119.914 -0.072 0.000 3.647 5 V HA 0.448 4.567 4.120 -0.002 0.000 0.279 5 V C 0.017 175.936 176.094 -0.292 0.000 1.314 5 V CA -0.074 62.100 62.300 -0.210 0.000 1.125 5 V CB -1.026 30.598 31.823 -0.331 0.000 0.907 5 V HN 0.623 nan 8.190 nan 0.000 0.434 6 F N -0.087 119.881 119.950 0.030 0.000 2.411 6 F HA 0.508 5.034 4.527 -0.002 0.000 0.355 6 F C 1.478 177.305 175.800 0.045 0.000 1.117 6 F CA -0.252 57.769 58.000 0.034 0.000 1.139 6 F CB 1.770 40.784 39.000 0.023 0.000 1.120 6 F HN -0.201 nan 8.300 nan 0.000 0.493 7 V N 3.375 123.420 119.914 0.218 0.000 2.324 7 V HA -0.294 3.825 4.120 -0.002 0.000 0.250 7 V C 2.340 178.495 176.094 0.101 0.000 1.060 7 V CA 2.434 64.824 62.300 0.151 0.000 1.042 7 V CB -1.087 30.796 31.823 0.099 0.000 0.650 7 V HN 1.074 nan 8.190 nan 0.000 0.450 8 G N -0.851 108.018 108.800 0.116 0.000 2.470 8 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.220 8 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.220 8 G C 1.322 176.259 174.900 0.061 0.000 1.121 8 G CA 0.644 45.780 45.100 0.060 0.000 0.766 8 G HN 0.614 nan 8.290 nan 0.000 0.553 9 E N -0.586 119.678 120.200 0.107 0.000 2.474 9 E HA 0.250 4.599 4.350 -0.002 0.000 0.195 9 E C 0.317 176.965 176.600 0.081 0.000 1.039 9 E CA -0.350 56.103 56.400 0.088 0.000 0.881 9 E CB 0.331 30.104 29.700 0.121 0.000 0.970 9 E HN 0.334 nan 8.360 nan 0.000 0.486 10 L N 1.011 122.286 121.223 0.088 0.000 2.352 10 L HA 0.281 4.620 4.340 -0.002 0.000 0.269 10 L C 0.863 177.772 176.870 0.064 0.000 1.034 10 L CA -0.830 54.056 54.840 0.077 0.000 0.806 10 L CB 1.310 43.437 42.059 0.114 0.000 1.244 10 L HN -0.010 nan 8.230 nan 0.000 0.447 11 T N -3.287 111.289 114.554 0.037 0.000 2.849 11 T HA 0.044 4.393 4.350 -0.002 0.000 0.284 11 T C 1.207 175.949 174.700 0.071 0.000 1.004 11 T CA -0.664 61.450 62.100 0.024 0.000 1.021 11 T CB 0.876 69.692 68.868 -0.087 0.000 1.013 11 T HN 0.816 nan 8.240 nan 0.000 0.527 12 W N 1.206 122.516 121.300 0.016 0.000 2.374 12 W HA -0.052 4.608 4.660 -0.001 0.000 0.288 12 W C 1.034 177.593 176.519 0.067 0.000 1.218 12 W CA 0.579 57.940 57.345 0.027 0.000 1.245 12 W CB -0.738 28.714 29.460 -0.013 0.000 1.126 12 W HN 0.490 nan 8.180 nan 0.000 0.545 13 K N 1.343 121.324 120.400 -0.700 0.000 2.057 13 K HA -0.130 4.189 4.320 -0.002 0.000 0.206 13 K C 1.846 178.303 176.600 -0.237 0.000 1.050 13 K CA 1.776 57.650 56.287 -0.689 0.000 0.935 13 K CB -0.561 31.471 32.500 -0.782 0.000 0.715 13 K HN 0.358 nan 8.250 nan 0.000 0.439 14 E N -0.182 119.935 120.200 -0.138 0.000 2.051 14 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 14 E C 1.998 178.611 176.600 0.021 0.000 0.991 14 E CA 1.172 57.542 56.400 -0.049 0.000 0.799 14 E CB -0.285 29.404 29.700 -0.018 0.000 0.748 14 E HN 0.283 nan 8.360 nan 0.000 0.449 15 Y N 1.893 122.177 120.300 -0.027 0.000 2.128 15 Y HA -0.271 4.277 4.550 -0.002 0.000 0.284 15 Y C 2.303 178.207 175.900 0.007 0.000 1.154 15 Y CA 2.106 60.208 58.100 0.003 0.000 1.149 15 Y CB -0.098 38.378 38.460 0.026 0.000 0.976 15 Y HN 0.012 nan 8.280 nan 0.000 0.505 16 E N 0.057 120.310 120.200 0.089 0.000 2.070 16 E HA -0.293 4.055 4.350 -0.002 0.000 0.197 16 E C 2.251 178.802 176.600 -0.082 0.000 1.004 16 E CA 1.406 57.820 56.400 0.025 0.000 0.805 16 E CB -0.400 29.402 29.700 0.170 0.000 0.744 16 E HN 0.584 nan 8.360 nan 0.000 0.451 17 A N 1.105 123.877 122.820 -0.081 0.000 1.933 17 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 17 A C 2.157 179.675 177.584 -0.110 0.000 1.175 17 A CA 1.136 53.121 52.037 -0.086 0.000 0.628 17 A CB -0.373 18.578 19.000 -0.081 0.000 0.814 17 A HN 0.120 nan 8.150 nan 0.000 0.444 18 R N -0.399 120.014 120.500 -0.145 0.000 2.075 18 R HA -0.061 4.278 4.340 -0.002 0.000 0.232 18 R C 2.082 178.259 176.300 -0.205 0.000 1.126 18 R CA 1.437 57.440 56.100 -0.162 0.000 0.963 18 R CB -1.201 29.004 30.300 -0.158 0.000 0.858 18 R HN 0.434 nan 8.270 nan 0.000 0.435 19 V N 1.148 120.880 119.914 -0.303 0.000 2.515 19 V HA -0.142 3.976 4.120 -0.002 0.000 0.250 19 V C 2.448 178.457 176.094 -0.142 0.000 1.058 19 V CA 1.591 63.734 62.300 -0.260 0.000 1.064 19 V CB -0.774 30.848 31.823 -0.335 0.000 0.675 19 V HN 0.279 nan 8.190 nan 0.000 0.461 20 A N 0.158 122.911 122.820 -0.111 0.000 2.019 20 A HA -0.048 4.271 4.320 -0.002 0.000 0.219 20 A C 2.372 179.920 177.584 -0.060 0.000 1.164 20 A CA 1.655 53.654 52.037 -0.063 0.000 0.644 20 A CB -0.561 18.413 19.000 -0.044 0.000 0.805 20 A HN 0.561 nan 8.150 nan 0.000 0.449 21 A N -1.881 120.894 122.820 -0.075 0.000 2.070 21 A HA 0.295 4.614 4.320 -0.002 0.000 0.220 21 A C 2.114 179.662 177.584 -0.060 0.000 1.159 21 A CA 1.794 53.793 52.037 -0.063 0.000 0.656 21 A CB -0.725 18.234 19.000 -0.068 0.000 0.800 21 A HN 1.798 nan 8.150 nan 0.000 0.453 22 G N -0.562 108.195 108.800 -0.072 0.000 2.307 22 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.210 22 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.210 22 G C 0.269 175.121 174.900 -0.081 0.000 1.005 22 G CA 0.716 45.777 45.100 -0.065 0.000 0.634 22 G HN 0.914 nan 8.290 nan 0.000 0.496 23 D N -0.020 120.326 120.400 -0.090 0.000 2.623 23 D HA 0.373 5.012 4.640 -0.002 0.000 0.252 23 D C 0.626 176.838 176.300 -0.146 0.000 1.294 23 D CA 0.008 53.946 54.000 -0.103 0.000 0.824 23 D CB -0.720 40.044 40.800 -0.061 0.000 1.070 23 D HN 0.454 nan 8.370 nan 0.000 0.487 24 C N 1.115 120.316 119.300 -0.165 0.000 2.633 24 C HA 0.343 4.802 4.460 -0.002 0.000 0.415 24 C C 0.356 175.197 174.990 -0.249 0.000 1.393 24 C CA -0.142 58.768 59.018 -0.180 0.000 1.700 24 C CB -0.560 27.069 27.740 -0.185 0.000 2.541 24 C HN 0.226 nan 8.230 nan 0.000 0.603 25 V N 8.664 128.444 119.914 -0.223 0.000 2.394 25 V HA 0.394 4.513 4.120 -0.002 0.000 0.282 25 V C 0.242 176.240 176.094 -0.160 0.000 1.031 25 V CA -0.217 61.912 62.300 -0.284 0.000 0.881 25 V CB 1.252 32.947 31.823 -0.214 0.000 0.982 25 V HN 0.730 nan 8.190 nan 0.000 0.451 26 L N 5.846 126.981 121.223 -0.146 0.000 2.331 26 L HA 0.677 5.016 4.340 -0.002 0.000 0.275 26 L C -0.297 176.572 176.870 -0.002 0.000 1.022 26 L CA -0.456 54.370 54.840 -0.024 0.000 0.812 26 L CB 1.765 43.854 42.059 0.052 0.000 1.257 26 L HN 0.492 nan 8.230 nan 0.000 0.435 27 M N 4.255 123.872 119.600 0.028 0.000 2.326 27 M HA 0.439 4.918 4.480 -0.002 0.000 0.306 27 M C -1.397 174.944 176.300 0.069 0.000 1.054 27 M CA -0.626 54.698 55.300 0.041 0.000 0.922 27 M CB 2.794 35.400 32.600 0.009 0.000 1.632 27 M HN 0.275 nan 8.290 nan 0.000 0.436 28 L N 5.710 126.983 121.223 0.083 0.000 2.342 28 L HA 0.654 4.993 4.340 -0.002 0.000 0.276 28 L C -2.669 174.258 176.870 0.095 0.000 0.997 28 L CA -1.544 53.353 54.840 0.096 0.000 0.838 28 L CB 1.486 43.606 42.059 0.101 0.000 1.224 28 L HN 0.295 nan 8.230 nan 0.000 0.416 29 P HA 0.237 nan 4.420 nan 0.000 0.276 29 P C -1.222 176.145 177.300 0.113 0.000 1.235 29 P CA -0.108 63.055 63.100 0.104 0.000 0.772 29 P CB 1.170 32.932 31.700 0.103 0.000 0.871 30 V N 3.551 123.547 119.914 0.136 0.000 2.409 30 V HA 0.630 4.749 4.120 -0.002 0.000 0.290 30 V C 0.763 176.972 176.094 0.191 0.000 1.017 30 V CA -0.134 62.256 62.300 0.150 0.000 0.841 30 V CB 1.188 33.104 31.823 0.156 0.000 1.003 30 V HN 0.775 nan 8.190 nan 0.000 0.426 31 G N 2.983 111.871 108.800 0.148 0.000 3.247 31 G HA2 0.977 4.936 3.960 -0.002 0.000 0.163 31 G HA3 0.977 4.936 3.960 -0.002 0.000 0.163 31 G C -0.508 174.421 174.900 0.049 0.000 1.206 31 G CA -0.129 45.058 45.100 0.145 0.000 0.918 31 G HN 1.262 nan 8.290 nan 0.000 0.625 32 A N -1.904 120.873 122.820 -0.073 0.000 2.567 32 A HA 0.560 4.879 4.320 -0.002 0.000 0.291 32 A C -2.214 175.255 177.584 -0.192 0.000 1.048 32 A CA -0.470 51.424 52.037 -0.238 0.000 0.661 32 A CB 1.232 19.798 19.000 -0.724 0.000 1.288 32 A HN 1.424 nan 8.150 nan 0.000 0.424 33 L N 1.058 122.164 121.223 -0.195 0.000 2.295 33 L HA 0.794 5.133 4.340 -0.002 0.000 0.281 33 L C -0.233 176.619 176.870 -0.030 0.000 1.018 33 L CA 0.299 55.061 54.840 -0.130 0.000 0.841 33 L CB 0.782 42.730 42.059 -0.185 0.000 1.218 33 L HN 0.787 nan 8.230 nan 0.000 0.424 34 E N 2.629 122.862 120.200 0.056 0.000 2.321 34 E HA 0.319 4.668 4.350 -0.002 0.000 0.278 34 E C -1.320 175.391 176.600 0.184 0.000 0.902 34 E CA -0.843 55.614 56.400 0.096 0.000 0.758 34 E CB 1.460 31.222 29.700 0.103 0.000 1.213 34 E HN 0.656 nan 8.360 nan 0.000 0.426 35 Q N 2.168 122.003 119.800 0.058 0.000 2.304 35 Q HA 0.031 4.370 4.340 -0.002 0.000 0.301 35 Q C -0.938 175.058 176.000 -0.006 0.000 1.063 35 Q CA 0.968 56.779 55.803 0.014 0.000 0.947 35 Q CB 0.306 28.950 28.738 -0.157 0.000 1.201 35 Q HN 0.522 nan 8.270 nan 0.000 0.389 36 H N 1.847 120.867 119.070 -0.083 0.000 2.779 36 H HA 0.480 5.035 4.556 -0.002 0.000 0.230 36 H C 0.215 175.436 175.328 -0.179 0.000 1.365 36 H CA 0.435 56.355 56.048 -0.213 0.000 1.086 36 H CB 0.663 30.299 29.762 -0.209 0.000 2.038 36 H HN 1.119 nan 8.280 nan 0.000 0.558 37 G N -0.408 108.395 108.800 0.005 0.000 2.681 37 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.220 37 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.220 37 G C 0.411 175.491 174.900 0.299 0.000 1.353 37 G CA -0.084 45.124 45.100 0.180 0.000 0.872 37 G HN 0.625 nan 8.290 nan 0.000 0.557 38 H N 0.395 119.581 119.070 0.194 0.000 2.544 38 H HA -0.003 4.552 4.556 -0.002 0.000 0.269 38 H C 1.975 177.395 175.328 0.153 0.000 0.970 38 H CA 1.041 57.179 56.048 0.151 0.000 1.219 38 H CB 0.218 30.069 29.762 0.148 0.000 1.421 38 H HN 0.649 nan 8.280 nan 0.000 0.555 39 H N -1.093 118.071 119.070 0.156 0.000 2.652 39 H HA 0.284 4.839 4.556 -0.002 0.000 0.274 39 H C 0.293 175.658 175.328 0.063 0.000 1.021 39 H CA -0.179 55.924 56.048 0.091 0.000 1.187 39 H CB 0.408 30.210 29.762 0.068 0.000 1.505 39 H HN 0.190 nan 8.280 nan 0.000 0.530 40 M N 1.497 120.868 119.600 -0.382 0.000 2.575 40 M HA 0.400 4.879 4.480 -0.002 0.000 0.284 40 M C -0.536 175.669 176.300 -0.158 0.000 1.253 40 M CA -0.789 54.317 55.300 -0.324 0.000 0.861 40 M CB 2.624 34.913 32.600 -0.518 0.000 1.733 40 M HN 0.286 nan 8.290 nan 0.000 0.462 41 C N 1.063 120.284 119.300 -0.131 0.000 2.553 41 C HA 0.422 4.881 4.460 -0.002 0.000 0.345 41 C C 1.255 176.183 174.990 -0.103 0.000 1.369 41 C CA -0.570 58.390 59.018 -0.098 0.000 2.447 41 C CB 0.083 27.762 27.740 -0.103 0.000 2.358 41 C HN 1.023 nan 8.230 nan 0.000 0.676 42 M N 1.570 121.133 119.600 -0.061 0.000 2.502 42 M HA 0.045 4.524 4.480 -0.002 0.000 0.243 42 M C 1.562 177.823 176.300 -0.065 0.000 1.130 42 M CA 0.588 55.885 55.300 -0.005 0.000 1.055 42 M CB -0.643 31.968 32.600 0.020 0.000 1.457 42 M HN 0.931 nan 8.290 nan 0.000 0.488 43 N N -0.290 118.327 118.700 -0.140 0.000 2.268 43 N HA 0.042 4.781 4.740 -0.002 0.000 0.204 43 N C 1.004 176.407 175.510 -0.180 0.000 1.124 43 N CA -0.228 52.727 53.050 -0.159 0.000 0.838 43 N CB 0.252 38.636 38.487 -0.172 0.000 0.994 43 N HN -0.001 nan 8.380 nan 0.000 0.489 44 V N 1.786 121.533 119.914 -0.277 0.000 2.277 44 V HA -0.306 3.813 4.120 -0.002 0.000 0.253 44 V C 1.579 177.624 176.094 -0.081 0.000 1.067 44 V CA 2.090 64.221 62.300 -0.282 0.000 1.047 44 V CB -0.481 30.927 31.823 -0.692 0.000 0.649 44 V HN 0.398 nan 8.190 nan 0.000 0.447 45 D N -0.754 119.649 120.400 0.005 0.000 2.310 45 D HA -0.067 4.572 4.640 -0.002 0.000 0.212 45 D C 1.906 178.295 176.300 0.148 0.000 0.965 45 D CA 0.782 54.905 54.000 0.205 0.000 0.879 45 D CB 0.041 41.030 40.800 0.316 0.000 0.921 45 D HN 0.386 nan 8.370 nan 0.000 0.510 46 V N 0.343 120.276 119.914 0.031 0.000 2.374 46 V HA -0.062 4.057 4.120 -0.002 0.000 0.241 46 V C 2.567 178.660 176.094 -0.002 0.000 1.034 46 V CA 0.519 62.824 62.300 0.008 0.000 1.037 46 V CB -0.238 31.547 31.823 -0.064 0.000 0.682 46 V HN 0.148 nan 8.190 nan 0.000 0.463 47 L N -0.358 120.832 121.223 -0.054 0.000 2.013 47 L HA -0.228 4.111 4.340 -0.002 0.000 0.212 47 L C 2.451 179.348 176.870 0.045 0.000 1.073 47 L CA 1.750 56.553 54.840 -0.062 0.000 0.753 47 L CB -0.536 41.408 42.059 -0.192 0.000 0.890 47 L HN 0.318 nan 8.230 nan 0.000 0.432 48 L N -0.392 120.848 121.223 0.029 0.000 2.005 48 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 48 L C -0.108 176.634 176.870 -0.214 0.000 1.072 48 L CA 1.295 56.100 54.840 -0.058 0.000 0.744 48 L CB -2.055 39.983 42.059 -0.036 0.000 0.895 48 L HN 0.241 nan 8.230 nan 0.000 0.433 49 P HA -0.112 nan 4.420 nan 0.000 0.218 49 P C 1.521 178.800 177.300 -0.034 0.000 1.149 49 P CA 1.404 64.418 63.100 -0.144 0.000 0.817 49 P CB -0.166 31.576 31.700 0.070 0.000 0.785 50 T N 0.102 114.674 114.554 0.030 0.000 2.737 50 T HA -0.075 4.274 4.350 -0.002 0.000 0.265 50 T C 2.038 176.810 174.700 0.120 0.000 1.038 50 T CA 1.727 63.891 62.100 0.107 0.000 1.144 50 T CB -0.833 68.107 68.868 0.119 0.000 0.866 50 T HN 0.077 nan 8.240 nan 0.000 0.434 51 A N 0.896 123.771 122.820 0.092 0.000 1.933 51 A HA -0.034 4.285 4.320 -0.002 0.000 0.218 51 A C 2.559 180.139 177.584 -0.006 0.000 1.175 51 A CA 1.271 53.356 52.037 0.080 0.000 0.628 51 A CB -0.898 18.151 19.000 0.081 0.000 0.814 51 A HN 0.365 nan 8.150 nan 0.000 0.444 52 V N -1.095 118.777 119.914 -0.071 0.000 2.379 52 V HA -0.275 3.844 4.120 -0.002 0.000 0.245 52 V C 2.628 178.679 176.094 -0.071 0.000 1.044 52 V CA 1.836 64.079 62.300 -0.095 0.000 1.036 52 V CB -1.116 30.607 31.823 -0.168 0.000 0.664 52 V HN 0.699 nan 8.190 nan 0.000 0.453 53 C N -0.104 119.164 119.300 -0.053 0.000 2.413 53 C HA -0.211 4.248 4.460 -0.002 0.000 0.276 53 C C 2.834 177.762 174.990 -0.104 0.000 1.236 53 C CA 1.698 60.681 59.018 -0.057 0.000 1.735 53 C CB -0.910 26.820 27.740 -0.018 0.000 2.031 53 C HN 0.602 nan 8.230 nan 0.000 0.474 54 K N 0.440 120.786 120.400 -0.090 0.000 2.032 54 K HA -0.198 4.121 4.320 -0.002 0.000 0.209 54 K C 2.244 178.771 176.600 -0.121 0.000 1.048 54 K CA 1.624 57.809 56.287 -0.169 0.000 0.927 54 K CB -0.190 32.316 32.500 0.008 0.000 0.712 54 K HN 0.450 nan 8.250 nan 0.000 0.441 55 R N -0.042 120.417 120.500 -0.069 0.000 2.092 55 R HA -0.061 4.278 4.340 -0.002 0.000 0.231 55 R C 2.310 178.570 176.300 -0.066 0.000 1.119 55 R CA 1.177 57.242 56.100 -0.059 0.000 0.970 55 R CB -0.197 30.075 30.300 -0.046 0.000 0.864 55 R HN 0.045 nan 8.270 nan 0.000 0.440 56 V N 0.942 120.811 119.914 -0.074 0.000 2.295 56 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 56 V C 2.390 178.440 176.094 -0.073 0.000 1.049 56 V CA 1.996 64.253 62.300 -0.071 0.000 1.024 56 V CB -0.693 31.081 31.823 -0.080 0.000 0.648 56 V HN 0.418 nan 8.190 nan 0.000 0.447 57 A N -0.446 122.315 122.820 -0.098 0.000 1.902 57 A HA -0.268 4.051 4.320 -0.002 0.000 0.217 57 A C 2.164 179.690 177.584 -0.097 0.000 1.181 57 A CA 2.004 53.975 52.037 -0.111 0.000 0.623 57 A CB -0.506 18.387 19.000 -0.178 0.000 0.818 57 A HN 0.623 nan 8.150 nan 0.000 0.443 58 E N -0.650 119.491 120.200 -0.098 0.000 2.085 58 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 58 E C 2.376 178.945 176.600 -0.051 0.000 0.994 58 E CA 1.144 57.502 56.400 -0.071 0.000 0.801 58 E CB -0.149 29.515 29.700 -0.060 0.000 0.743 58 E HN 0.474 nan 8.360 nan 0.000 0.453 59 R N 0.362 120.834 120.500 -0.047 0.000 2.092 59 R HA -0.065 4.273 4.340 -0.002 0.000 0.231 59 R C 2.405 178.688 176.300 -0.029 0.000 1.119 59 R CA 1.282 57.362 56.100 -0.034 0.000 0.970 59 R CB -0.182 30.100 30.300 -0.030 0.000 0.864 59 R HN 0.372 nan 8.270 nan 0.000 0.440 60 I N -3.960 116.590 120.570 -0.033 0.000 4.018 60 I HA 0.383 4.552 4.170 -0.002 0.000 0.337 60 I C 0.527 176.626 176.117 -0.031 0.000 1.327 60 I CA 0.325 61.611 61.300 -0.024 0.000 1.100 60 I CB 0.862 38.854 38.000 -0.013 0.000 1.025 60 I HN 0.132 nan 8.210 nan 0.000 0.396 61 G N 2.004 110.779 108.800 -0.043 0.000 2.212 61 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.255 61 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.255 61 G C 0.160 175.025 174.900 -0.058 0.000 1.062 61 G CA 0.144 45.215 45.100 -0.048 0.000 0.815 61 G HN 0.939 nan 8.290 nan 0.000 0.497 62 A N -0.944 121.836 122.820 -0.066 0.000 2.261 62 A HA 0.974 5.292 4.320 -0.002 0.000 0.323 62 A C 0.138 177.673 177.584 -0.082 0.000 1.107 62 A CA -0.667 51.327 52.037 -0.072 0.000 0.883 62 A CB 1.120 20.082 19.000 -0.062 0.000 1.251 62 A HN 0.873 nan 8.150 nan 0.000 0.502 63 L N -0.154 121.031 121.223 -0.063 0.000 2.354 63 L HA 0.595 4.934 4.340 -0.002 0.000 0.269 63 L C -1.139 175.706 176.870 -0.040 0.000 1.005 63 L CA -0.995 53.817 54.840 -0.047 0.000 0.819 63 L CB 2.164 44.246 42.059 0.038 0.000 1.311 63 L HN 0.396 nan 8.230 nan 0.000 0.423 64 V N 2.743 122.610 119.914 -0.078 0.000 2.384 64 V HA 0.412 4.531 4.120 -0.002 0.000 0.287 64 V C 0.299 176.475 176.094 0.136 0.000 1.020 64 V CA -0.606 61.679 62.300 -0.025 0.000 0.850 64 V CB 1.577 33.276 31.823 -0.206 0.000 0.987 64 V HN 0.627 nan 8.190 nan 0.000 0.436 65 M N 5.081 124.763 119.600 0.138 0.000 2.228 65 M HA 0.392 4.871 4.480 -0.002 0.000 0.326 65 M C -2.340 174.057 176.300 0.162 0.000 1.122 65 M CA -2.295 53.092 55.300 0.144 0.000 1.161 65 M CB 0.233 32.903 32.600 0.118 0.000 1.437 65 M HN 0.276 nan 8.290 nan 0.000 0.465 66 P HA 0.054 nan 4.420 nan 0.000 0.262 66 P C 0.038 177.388 177.300 0.083 0.000 1.182 66 P CA 0.151 63.304 63.100 0.087 0.000 0.761 66 P CB 0.167 31.897 31.700 0.051 0.000 0.795 67 G N 3.186 112.029 108.800 0.071 0.000 2.503 67 G HA2 0.341 4.300 3.960 -0.002 0.000 0.257 67 G HA3 0.341 4.300 3.960 -0.002 0.000 0.257 67 G C -0.433 174.501 174.900 0.058 0.000 1.214 67 G CA -0.710 44.431 45.100 0.069 0.000 0.839 67 G HN 0.433 nan 8.290 nan 0.000 0.559 68 L N 2.019 123.286 121.223 0.073 0.000 2.369 68 L HA 0.115 4.453 4.340 -0.002 0.000 0.279 68 L C 1.254 178.149 176.870 0.043 0.000 1.108 68 L CA -0.514 54.376 54.840 0.082 0.000 0.852 68 L CB 1.236 43.359 42.059 0.106 0.000 1.169 68 L HN 0.558 nan 8.230 nan 0.000 0.452 69 Q N 2.616 122.420 119.800 0.008 0.000 2.269 69 Q HA 0.052 4.390 4.340 -0.002 0.000 0.201 69 Q C -0.527 175.245 176.000 -0.380 0.000 0.946 69 Q CA 1.000 56.683 55.803 -0.201 0.000 0.877 69 Q CB 0.191 28.750 28.738 -0.299 0.000 0.963 69 Q HN 0.517 nan 8.270 nan 0.000 0.472 70 Y N -0.543 119.758 120.300 0.001 0.000 2.376 70 Y HA 0.623 5.172 4.550 -0.002 0.000 0.340 70 Y C 0.694 176.597 175.900 0.005 0.000 0.965 70 Y CA -0.812 57.278 58.100 -0.016 0.000 1.078 70 Y CB 1.977 40.429 38.460 -0.013 0.000 1.193 70 Y HN -0.102 nan 8.280 nan 0.000 0.452 71 G N 0.656 109.518 108.800 0.103 0.000 3.108 71 G HA2 0.305 4.264 3.960 -0.002 0.000 0.268 71 G HA3 0.305 4.264 3.960 -0.002 0.000 0.268 71 G C -1.872 173.138 174.900 0.183 0.000 1.361 71 G CA -0.747 44.444 45.100 0.152 0.000 1.047 71 G HN 0.483 nan 8.290 nan 0.000 0.540 72 Y N 0.766 121.178 120.300 0.188 0.000 2.426 72 Y HA 0.309 4.857 4.550 -0.002 0.000 0.344 72 Y C 1.179 177.202 175.900 0.205 0.000 1.256 72 Y CA -0.081 58.065 58.100 0.076 0.000 1.451 72 Y CB 0.540 38.991 38.460 -0.016 0.000 1.342 72 Y HN 0.365 nan 8.280 nan 0.000 0.600 73 K N 2.759 122.524 120.400 -1.058 0.000 2.504 73 K HA -0.035 4.284 4.320 -0.002 0.000 0.278 73 K C 0.213 176.695 176.600 -0.197 0.000 1.025 73 K CA 0.428 56.338 56.287 -0.629 0.000 1.093 73 K CB 0.149 32.147 32.500 -0.836 0.000 0.873 73 K HN 0.614 nan 8.250 nan 0.000 0.483 74 S N 3.205 118.908 115.700 0.004 0.000 2.549 74 S HA -0.024 4.445 4.470 -0.002 0.000 0.286 74 S C -0.319 174.315 174.600 0.057 0.000 1.314 74 S CA -0.516 57.727 58.200 0.073 0.000 1.062 74 S CB 0.406 63.626 63.200 0.034 0.000 0.865 74 S HN 0.303 nan 8.310 nan 0.000 0.498 75 Q N 3.054 122.881 119.800 0.046 0.000 2.274 75 Q HA 0.218 4.557 4.340 -0.002 0.000 0.260 75 Q C 0.948 176.915 176.000 -0.055 0.000 0.974 75 Q CA -0.465 55.375 55.803 0.061 0.000 0.876 75 Q CB 1.463 30.267 28.738 0.110 0.000 1.297 75 Q HN 0.941 nan 8.270 nan 0.000 0.446 76 Q N 2.643 122.400 119.800 -0.072 0.000 2.029 76 Q HA -0.236 4.103 4.340 -0.002 0.000 0.209 76 Q C 0.775 176.572 176.000 -0.338 0.000 0.999 76 Q CA 2.228 57.948 55.803 -0.137 0.000 0.857 76 Q CB 0.186 28.806 28.738 -0.197 0.000 0.926 76 Q HN 0.473 nan 8.270 nan 0.000 0.415 77 K N -0.452 119.601 120.400 -0.580 0.000 2.442 77 K HA -0.067 4.252 4.320 -0.002 0.000 0.198 77 K C 1.776 178.153 176.600 -0.372 0.000 1.042 77 K CA 1.194 57.027 56.287 -0.756 0.000 0.958 77 K CB 0.204 32.275 32.500 -0.715 0.000 0.766 77 K HN 0.333 nan 8.250 nan 0.000 0.474 78 S N -2.339 113.173 115.700 -0.313 0.000 2.619 78 S HA 0.126 4.595 4.470 -0.002 0.000 0.238 78 S C 1.461 175.840 174.600 -0.369 0.000 1.068 78 S CA 0.011 57.991 58.200 -0.367 0.000 0.926 78 S CB 1.070 63.977 63.200 -0.489 0.000 0.864 78 S HN 0.216 nan 8.310 nan 0.000 0.493 79 G N -0.352 108.203 108.800 -0.408 0.000 4.008 79 G HA2 0.518 4.477 3.960 -0.002 0.000 0.278 79 G HA3 0.518 4.477 3.960 -0.002 0.000 0.278 79 G C 0.898 175.460 174.900 -0.563 0.000 1.021 79 G CA 0.012 44.602 45.100 -0.849 0.000 0.833 79 G HN 1.245 nan 8.290 nan 0.000 0.454 80 G N -0.693 107.981 108.800 -0.209 0.000 2.336 80 G HA2 0.325 4.284 3.960 -0.002 0.000 0.233 80 G HA3 0.325 4.284 3.960 -0.002 0.000 0.233 80 G C 0.947 175.973 174.900 0.211 0.000 1.053 80 G CA 0.834 45.929 45.100 -0.008 0.000 0.625 80 G HN 2.303 nan 8.290 nan 0.000 0.511 81 G N -0.965 107.906 108.800 0.119 0.000 2.528 81 G HA2 0.212 4.171 3.960 -0.002 0.000 0.681 81 G HA3 0.212 4.171 3.960 -0.002 0.000 0.681 81 G C -0.117 174.915 174.900 0.219 0.000 1.340 81 G CA 0.550 45.813 45.100 0.273 0.000 0.855 81 G HN 0.783 nan 8.290 nan 0.000 0.649 82 N N 0.150 118.983 118.700 0.221 0.000 2.449 82 N HA -0.081 4.658 4.740 -0.002 0.000 0.191 82 N C 1.665 177.263 175.510 0.146 0.000 1.161 82 N CA 0.765 53.896 53.050 0.134 0.000 0.863 82 N CB -0.079 38.452 38.487 0.073 0.000 0.980 82 N HN 0.750 nan 8.380 nan 0.000 0.458 83 H N -1.570 117.576 119.070 0.125 0.000 2.548 83 H HA 0.046 4.600 4.556 -0.002 0.000 0.268 83 H C 0.115 175.439 175.328 -0.007 0.000 0.975 83 H CA -0.256 55.809 56.048 0.027 0.000 1.195 83 H CB -0.621 29.110 29.762 -0.051 0.000 1.397 83 H HN -0.030 nan 8.280 nan 0.000 0.572 84 F N 3.161 122.848 119.950 -0.439 0.000 2.506 84 F HA 0.237 4.763 4.527 -0.002 0.000 0.351 84 F C -1.544 174.205 175.800 -0.084 0.000 1.136 84 F CA -1.877 55.973 58.000 -0.251 0.000 1.298 84 F CB 0.202 39.066 39.000 -0.227 0.000 1.145 84 F HN 0.069 nan 8.300 nan 0.000 0.593 85 P HA 0.272 nan 4.420 nan 0.000 0.272 85 P C 0.644 178.014 177.300 0.116 0.000 1.230 85 P CA 0.579 63.737 63.100 0.098 0.000 0.788 85 P CB 0.882 32.627 31.700 0.075 0.000 0.949 86 G N 0.630 109.478 108.800 0.080 0.000 2.900 86 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.223 86 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.223 86 G C 0.316 175.258 174.900 0.071 0.000 1.293 86 G CA 0.363 45.505 45.100 0.070 0.000 0.792 86 G HN 0.684 nan 8.290 nan 0.000 0.527 87 T N 2.740 117.341 114.554 0.077 0.000 2.822 87 T HA 0.437 4.786 4.350 -0.002 0.000 0.288 87 T C 0.090 174.829 174.700 0.066 0.000 0.991 87 T CA 1.438 63.574 62.100 0.060 0.000 1.176 87 T CB 0.613 69.515 68.868 0.057 0.000 0.951 87 T HN 0.512 nan 8.240 nan 0.000 0.526 88 T N 4.142 118.748 114.554 0.087 0.000 2.963 88 T HA 0.422 4.771 4.350 -0.002 0.000 0.328 88 T C -0.256 174.529 174.700 0.142 0.000 1.048 88 T CA -0.653 61.523 62.100 0.126 0.000 1.033 88 T CB 0.916 69.925 68.868 0.235 0.000 1.010 88 T HN 0.462 nan 8.240 nan 0.000 0.469 89 S N 2.950 118.676 115.700 0.043 0.000 2.537 89 S HA 0.665 5.134 4.470 -0.002 0.000 0.301 89 S C -0.074 174.506 174.600 -0.033 0.000 1.092 89 S CA -0.892 57.308 58.200 0.000 0.000 1.048 89 S CB 1.065 64.212 63.200 -0.088 0.000 1.053 89 S HN 0.490 nan 8.310 nan 0.000 0.501 90 L N 1.723 122.938 121.223 -0.013 0.000 2.379 90 L HA 0.433 4.771 4.340 -0.002 0.000 0.269 90 L C -0.045 176.806 176.870 -0.032 0.000 1.084 90 L CA -1.008 53.819 54.840 -0.022 0.000 0.802 90 L CB 0.532 42.605 42.059 0.022 0.000 1.175 90 L HN 0.497 nan 8.230 nan 0.000 0.448 91 D N 1.064 121.450 120.400 -0.024 0.000 2.382 91 D HA 0.066 4.705 4.640 -0.002 0.000 0.240 91 D C 1.039 177.322 176.300 -0.028 0.000 1.146 91 D CA 0.396 54.399 54.000 0.005 0.000 0.897 91 D CB 1.407 42.205 40.800 -0.002 0.000 1.197 91 D HN 0.698 nan 8.370 nan 0.000 0.432 92 G N 1.109 109.835 108.800 -0.124 0.000 2.476 92 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.218 92 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.218 92 G C 1.433 176.259 174.900 -0.124 0.000 1.164 92 G CA 1.273 46.035 45.100 -0.564 0.000 0.768 92 G HN 0.550 nan 8.290 nan 0.000 0.560 93 A N 0.107 122.919 122.820 -0.012 0.000 1.978 93 A HA -0.024 4.295 4.320 -0.002 0.000 0.220 93 A C 2.540 180.135 177.584 0.019 0.000 1.170 93 A CA 2.499 54.554 52.037 0.030 0.000 0.636 93 A CB -0.866 18.150 19.000 0.027 0.000 0.810 93 A HN 0.338 nan 8.150 nan 0.000 0.448 94 T N -0.009 114.545 114.554 0.001 0.000 2.737 94 T HA -0.124 4.225 4.350 -0.002 0.000 0.265 94 T C 1.845 176.558 174.700 0.023 0.000 1.038 94 T CA 1.485 63.587 62.100 0.005 0.000 1.144 94 T CB -0.376 68.486 68.868 -0.009 0.000 0.866 94 T HN 0.321 nan 8.240 nan 0.000 0.434 95 L N 1.095 122.332 121.223 0.024 0.000 2.027 95 L HA -0.039 4.300 4.340 -0.002 0.000 0.206 95 L C 2.526 179.448 176.870 0.087 0.000 1.074 95 L CA 1.869 56.748 54.840 0.065 0.000 0.745 95 L CB -1.354 40.750 42.059 0.074 0.000 0.898 95 L HN 0.168 nan 8.230 nan 0.000 0.433 96 T N -0.383 114.232 114.554 0.101 0.000 2.665 96 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 96 T C 1.656 176.390 174.700 0.057 0.000 1.035 96 T CA 1.504 63.667 62.100 0.106 0.000 1.151 96 T CB -0.912 68.033 68.868 0.128 0.000 0.862 96 T HN 0.620 nan 8.240 nan 0.000 0.438 97 G N 0.557 109.383 108.800 0.042 0.000 2.422 97 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.218 97 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.218 97 G C 1.715 176.627 174.900 0.020 0.000 1.146 97 G CA 1.422 46.537 45.100 0.024 0.000 0.769 97 G HN 0.451 nan 8.290 nan 0.000 0.547 98 T N 0.822 115.396 114.554 0.032 0.000 2.737 98 T HA -0.106 4.243 4.350 -0.002 0.000 0.265 98 T C 2.569 177.289 174.700 0.033 0.000 1.038 98 T CA 1.247 63.368 62.100 0.035 0.000 1.144 98 T CB -0.301 68.598 68.868 0.052 0.000 0.866 98 T HN 0.057 nan 8.240 nan 0.000 0.434 99 V N 1.672 121.613 119.914 0.045 0.000 2.332 99 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 99 V C 2.664 178.759 176.094 0.002 0.000 1.055 99 V CA 1.971 64.294 62.300 0.038 0.000 1.038 99 V CB -0.728 31.128 31.823 0.055 0.000 0.651 99 V HN 0.516 nan 8.190 nan 0.000 0.450 100 Q N -0.231 119.565 119.800 -0.007 0.000 2.061 100 Q HA -0.274 4.065 4.340 -0.002 0.000 0.204 100 Q C 1.947 177.914 176.000 -0.056 0.000 0.984 100 Q CA 2.228 58.007 55.803 -0.041 0.000 0.846 100 Q CB -0.156 28.565 28.738 -0.028 0.000 0.902 100 Q HN 0.632 nan 8.270 nan 0.000 0.421 101 D N 0.404 120.785 120.400 -0.031 0.000 2.117 101 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 101 D C 1.912 178.184 176.300 -0.047 0.000 0.987 101 D CA 1.133 55.112 54.000 -0.035 0.000 0.829 101 D CB -0.197 40.595 40.800 -0.014 0.000 0.961 101 D HN 0.360 nan 8.370 nan 0.000 0.460 102 I N 0.515 121.068 120.570 -0.028 0.000 2.226 102 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 102 I C 2.303 178.384 176.117 -0.059 0.000 1.100 102 I CA 0.715 62.002 61.300 -0.022 0.000 1.374 102 I CB -0.116 37.897 38.000 0.021 0.000 1.057 102 I HN -0.036 nan 8.210 nan 0.000 0.413 103 I N 0.249 120.763 120.570 -0.095 0.000 2.179 103 I HA -0.309 3.860 4.170 -0.002 0.000 0.242 103 I C 2.782 178.714 176.117 -0.308 0.000 1.088 103 I CA 1.238 62.402 61.300 -0.226 0.000 1.357 103 I CB -0.465 37.346 38.000 -0.315 0.000 1.051 103 I HN 0.189 nan 8.210 nan 0.000 0.409 104 R N 1.032 121.398 120.500 -0.223 0.000 2.096 104 R HA -0.225 4.114 4.340 -0.002 0.000 0.240 104 R C 2.213 178.411 176.300 -0.170 0.000 1.139 104 R CA 1.830 57.819 56.100 -0.186 0.000 0.952 104 R CB -0.144 30.086 30.300 -0.117 0.000 0.854 104 R HN 0.339 nan 8.270 nan 0.000 0.436 105 E N 0.624 120.722 120.200 -0.169 0.000 2.047 105 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 105 E C 2.201 178.473 176.600 -0.547 0.000 0.987 105 E CA 1.098 57.344 56.400 -0.256 0.000 0.799 105 E CB -0.216 29.382 29.700 -0.170 0.000 0.752 105 E HN 0.430 nan 8.360 nan 0.000 0.449 106 L N 0.621 121.641 121.223 -0.339 0.000 2.012 106 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 106 L C 2.626 179.517 176.870 0.034 0.000 1.073 106 L CA 1.301 56.045 54.840 -0.159 0.000 0.748 106 L CB -0.642 41.527 42.059 0.182 0.000 0.891 106 L HN 0.083 nan 8.230 nan 0.000 0.431 107 A N 0.084 122.946 122.820 0.070 0.000 1.902 107 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 107 A C 2.434 180.063 177.584 0.074 0.000 1.181 107 A CA 1.837 53.969 52.037 0.158 0.000 0.623 107 A CB -0.627 18.353 19.000 -0.032 0.000 0.818 107 A HN 0.390 nan 8.150 nan 0.000 0.443 108 R N -0.740 119.746 120.500 -0.024 0.000 2.105 108 R HA -0.198 4.141 4.340 -0.002 0.000 0.239 108 R C 1.843 178.230 176.300 0.144 0.000 1.135 108 R CA 1.932 58.049 56.100 0.028 0.000 0.967 108 R CB -0.537 29.760 30.300 -0.004 0.000 0.861 108 R HN 0.797 nan 8.270 nan 0.000 0.442 109 H N -1.802 117.347 119.070 0.132 0.000 2.491 109 H HA 0.027 4.581 4.556 -0.002 0.000 0.290 109 H C 1.165 176.560 175.328 0.112 0.000 1.050 109 H CA 0.324 56.469 56.048 0.162 0.000 1.309 109 H CB 0.295 30.230 29.762 0.289 0.000 1.392 109 H HN 0.634 nan 8.280 nan 0.000 0.554 110 G N -0.011 108.913 108.800 0.207 0.000 2.184 110 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.206 110 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.206 110 G C 0.374 175.321 174.900 0.078 0.000 0.995 110 G CA -0.091 45.081 45.100 0.120 0.000 0.651 110 G HN 0.625 nan 8.290 nan 0.000 0.511 111 A N -0.137 122.755 122.820 0.119 0.000 2.386 111 A HA 0.755 5.074 4.320 -0.002 0.000 0.248 111 A C 1.244 178.747 177.584 -0.134 0.000 1.082 111 A CA 0.448 52.486 52.037 0.002 0.000 0.789 111 A CB 0.364 19.413 19.000 0.081 0.000 1.025 111 A HN 0.307 nan 8.150 nan 0.000 0.490 112 R N 0.133 120.368 120.500 -0.442 0.000 2.526 112 R HA 0.142 4.481 4.340 -0.002 0.000 0.346 112 R C -0.607 175.118 176.300 -0.959 0.000 0.926 112 R CA 0.201 55.859 56.100 -0.737 0.000 1.147 112 R CB 0.494 30.617 30.300 -0.294 0.000 1.629 112 R HN 0.790 nan 8.270 nan 0.000 0.516 113 R N 0.773 120.744 120.500 -0.882 0.000 2.483 113 R HA 0.473 4.812 4.340 -0.002 0.000 0.303 113 R C -1.361 174.516 176.300 -0.706 0.000 0.987 113 R CA -0.725 54.770 56.100 -1.009 0.000 0.881 113 R CB 2.124 31.596 30.300 -1.380 0.000 1.177 113 R HN -0.171 nan 8.270 nan 0.000 0.451 114 L N 2.785 123.790 121.223 -0.364 0.000 2.436 114 L HA 0.528 4.867 4.340 -0.002 0.000 0.268 114 L C -1.447 175.524 176.870 0.168 0.000 0.974 114 L CA -0.730 54.094 54.840 -0.027 0.000 0.826 114 L CB 2.436 44.604 42.059 0.181 0.000 1.291 114 L HN 0.356 nan 8.230 nan 0.000 0.406 115 V N 6.141 126.142 119.914 0.145 0.000 2.384 115 V HA 0.452 4.571 4.120 -0.002 0.000 0.287 115 V C -0.180 175.982 176.094 0.113 0.000 1.020 115 V CA -0.456 61.942 62.300 0.164 0.000 0.850 115 V CB 1.439 33.346 31.823 0.140 0.000 0.987 115 V HN 0.598 nan 8.190 nan 0.000 0.436 116 L N 5.584 126.872 121.223 0.107 0.000 2.257 116 L HA 0.542 4.881 4.340 -0.002 0.000 0.290 116 L C -0.010 176.901 176.870 0.069 0.000 1.044 116 L CA 0.135 55.029 54.840 0.090 0.000 0.810 116 L CB 1.224 43.337 42.059 0.089 0.000 1.193 116 L HN 0.635 nan 8.230 nan 0.000 0.425 117 M N 4.469 124.113 119.600 0.074 0.000 2.047 117 M HA 0.320 4.799 4.480 -0.002 0.000 0.342 117 M C -0.573 175.796 176.300 0.114 0.000 1.058 117 M CA -0.536 54.808 55.300 0.072 0.000 0.991 117 M CB 0.626 33.264 32.600 0.065 0.000 1.474 117 M HN 0.491 nan 8.290 nan 0.000 0.419 118 N N 2.725 121.476 118.700 0.085 0.000 2.514 118 N HA 0.420 5.159 4.740 -0.002 0.000 0.277 118 N C 0.509 176.195 175.510 0.292 0.000 1.126 118 N CA 0.275 53.412 53.050 0.145 0.000 0.978 118 N CB 1.468 39.988 38.487 0.054 0.000 1.106 118 N HN 0.759 nan 8.380 nan 0.000 0.461 119 G N 0.822 109.900 108.800 0.463 0.000 3.228 119 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.245 119 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.245 119 G C -0.539 174.824 174.900 0.771 0.000 1.051 119 G CA 0.006 45.556 45.100 0.749 0.000 0.809 119 G HN 0.702 nan 8.290 nan 0.000 0.531 120 H N -0.960 118.416 119.070 0.510 0.000 2.800 120 H HA 0.375 4.930 4.556 -0.002 0.000 0.322 120 H C 0.576 176.168 175.328 0.441 0.000 0.979 120 H CA -1.116 55.180 56.048 0.413 0.000 1.277 120 H CB 0.854 30.796 29.762 0.300 0.000 1.484 120 H HN -0.008 nan 8.280 nan 0.000 0.512 121 Y N 3.674 124.006 120.300 0.053 0.000 2.096 121 Y HA -0.320 4.229 4.550 -0.002 0.000 0.278 121 Y C 1.594 177.482 175.900 -0.020 0.000 1.192 121 Y CA 2.517 60.664 58.100 0.078 0.000 1.143 121 Y CB 0.264 38.672 38.460 -0.087 0.000 0.963 121 Y HN 0.740 nan 8.280 nan 0.000 0.505 122 E N -0.106 120.038 120.200 -0.092 0.000 2.338 122 E HA -0.162 4.187 4.350 -0.002 0.000 0.197 122 E C 1.631 178.394 176.600 0.272 0.000 1.007 122 E CA 0.940 57.406 56.400 0.111 0.000 0.849 122 E CB -0.236 29.537 29.700 0.123 0.000 0.774 122 E HN 0.463 nan 8.360 nan 0.000 0.506 123 N N -0.273 118.571 118.700 0.241 0.000 2.381 123 N HA -0.054 4.685 4.740 -0.002 0.000 0.182 123 N C 1.386 177.032 175.510 0.226 0.000 1.025 123 N CA 0.644 53.907 53.050 0.356 0.000 0.888 123 N CB -0.080 38.608 38.487 0.335 0.000 0.965 123 N HN 0.026 nan 8.380 nan 0.000 0.438 124 S N 0.943 116.672 115.700 0.048 0.000 2.368 124 S HA -0.116 4.352 4.470 -0.002 0.000 0.226 124 S C 1.831 176.360 174.600 -0.118 0.000 1.044 124 S CA 1.108 59.268 58.200 -0.066 0.000 1.062 124 S CB -0.106 62.984 63.200 -0.184 0.000 0.931 124 S HN 0.289 nan 8.310 nan 0.000 0.440 125 M N 0.088 119.530 119.600 -0.262 0.000 2.319 125 M HA 0.107 4.586 4.480 -0.002 0.000 0.265 125 M C 1.586 177.581 176.300 -0.508 0.000 1.068 125 M CA 1.054 56.093 55.300 -0.436 0.000 1.118 125 M CB -1.407 30.833 32.600 -0.600 0.000 1.395 125 M HN 0.296 nan 8.290 nan 0.000 0.435 126 F N -0.077 119.809 119.950 -0.107 0.000 2.367 126 F HA 0.006 4.531 4.527 -0.002 0.000 0.298 126 F C 2.250 178.030 175.800 -0.032 0.000 1.094 126 F CA 0.549 58.498 58.000 -0.085 0.000 1.409 126 F CB -0.736 38.200 39.000 -0.106 0.000 1.064 126 F HN 0.011 nan 8.300 nan 0.000 0.528 127 I N -0.594 120.046 120.570 0.117 0.000 2.202 127 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 127 I C 2.317 178.445 176.117 0.018 0.000 1.091 127 I CA 0.836 62.182 61.300 0.076 0.000 1.368 127 I CB -0.518 37.522 38.000 0.067 0.000 1.058 127 I HN -0.080 nan 8.210 nan 0.000 0.410 128 V N 0.865 120.758 119.914 -0.034 0.000 2.287 128 V HA -0.319 3.800 4.120 -0.002 0.000 0.248 128 V C 2.539 178.602 176.094 -0.051 0.000 1.053 128 V CA 2.318 64.585 62.300 -0.055 0.000 1.027 128 V CB -0.600 31.164 31.823 -0.099 0.000 0.646 128 V HN 0.444 nan 8.190 nan 0.000 0.447 129 E N 0.666 120.829 120.200 -0.062 0.000 2.072 129 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 129 E C 2.207 178.800 176.600 -0.013 0.000 0.985 129 E CA 1.542 57.917 56.400 -0.041 0.000 0.801 129 E CB -0.824 28.853 29.700 -0.039 0.000 0.750 129 E HN 0.472 nan 8.360 nan 0.000 0.452 130 G N 0.808 109.616 108.800 0.013 0.000 2.440 130 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.218 130 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.218 130 G C 1.705 176.593 174.900 -0.021 0.000 1.154 130 G CA 1.103 46.209 45.100 0.010 0.000 0.767 130 G HN 0.335 nan 8.290 nan 0.000 0.552 131 I N 0.646 121.208 120.570 -0.015 0.000 2.179 131 I HA -0.157 4.012 4.170 -0.002 0.000 0.242 131 I C 2.454 178.542 176.117 -0.049 0.000 1.088 131 I CA 1.634 62.919 61.300 -0.025 0.000 1.357 131 I CB -0.239 37.764 38.000 0.004 0.000 1.051 131 I HN 0.155 nan 8.210 nan 0.000 0.409 132 D N 0.871 121.245 120.400 -0.044 0.000 2.097 132 D HA -0.169 4.469 4.640 -0.002 0.000 0.195 132 D C 2.244 178.497 176.300 -0.078 0.000 0.989 132 D CA 1.340 55.306 54.000 -0.055 0.000 0.827 132 D CB -0.033 40.738 40.800 -0.048 0.000 0.966 132 D HN 0.216 nan 8.370 nan 0.000 0.456 133 L N -0.093 121.089 121.223 -0.068 0.000 2.093 133 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 133 L C 2.576 179.375 176.870 -0.118 0.000 1.085 133 L CA 1.055 55.848 54.840 -0.078 0.000 0.755 133 L CB -0.541 41.493 42.059 -0.042 0.000 0.904 133 L HN 0.077 nan 8.230 nan 0.000 0.435 134 A N 0.258 123.004 122.820 -0.123 0.000 1.898 134 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 134 A C 2.256 179.711 177.584 -0.216 0.000 1.181 134 A CA 1.197 53.129 52.037 -0.175 0.000 0.620 134 A CB -0.628 18.249 19.000 -0.205 0.000 0.819 134 A HN 0.336 nan 8.150 nan 0.000 0.442 135 L N -0.850 120.265 121.223 -0.180 0.000 2.083 135 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 135 L C 2.772 179.521 176.870 -0.203 0.000 1.083 135 L CA 1.689 56.435 54.840 -0.158 0.000 0.752 135 L CB -0.497 41.512 42.059 -0.082 0.000 0.899 135 L HN 0.508 nan 8.230 nan 0.000 0.433 136 R N 0.738 121.093 120.500 -0.241 0.000 2.083 136 R HA -0.211 4.128 4.340 -0.002 0.000 0.237 136 R C 2.053 177.905 176.300 -0.746 0.000 1.137 136 R CA 1.883 57.748 56.100 -0.392 0.000 0.951 136 R CB -0.138 29.980 30.300 -0.303 0.000 0.851 136 R HN 0.418 nan 8.270 nan 0.000 0.434 137 E N 0.442 120.315 120.200 -0.546 0.000 2.077 137 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 137 E C 2.148 178.576 176.600 -0.288 0.000 0.989 137 E CA 1.363 57.480 56.400 -0.472 0.000 0.800 137 E CB -0.097 29.504 29.700 -0.165 0.000 0.746 137 E HN 0.377 nan 8.360 nan 0.000 0.452 138 L N 0.463 121.552 121.223 -0.223 0.000 2.083 138 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 138 L C 2.656 179.477 176.870 -0.081 0.000 1.083 138 L CA 0.983 55.752 54.840 -0.118 0.000 0.752 138 L CB -0.260 41.732 42.059 -0.112 0.000 0.899 138 L HN 0.028 nan 8.230 nan 0.000 0.433 139 R N -0.604 119.808 120.500 -0.146 0.000 2.120 139 R HA -0.205 4.134 4.340 -0.002 0.000 0.234 139 R C 2.147 178.463 176.300 0.027 0.000 1.123 139 R CA 1.443 57.498 56.100 -0.075 0.000 0.975 139 R CB -0.363 29.872 30.300 -0.107 0.000 0.866 139 R HN 0.224 nan 8.270 nan 0.000 0.446 140 Y N -0.536 119.760 120.300 -0.005 0.000 2.333 140 Y HA 0.016 4.566 4.550 -0.000 0.000 0.290 140 Y C 1.927 177.827 175.900 -0.001 0.000 1.144 140 Y CA 0.692 58.790 58.100 -0.005 0.000 1.228 140 Y CB -0.612 37.843 38.460 -0.009 0.000 0.985 140 Y HN 0.201 nan 8.280 nan 0.000 0.542 141 A N -0.907 121.996 122.820 0.139 0.000 2.379 141 A HA 0.509 4.828 4.320 -0.002 0.000 0.236 141 A C 1.973 179.593 177.584 0.061 0.000 1.272 141 A CA 0.542 52.630 52.037 0.085 0.000 0.886 141 A CB -0.924 18.114 19.000 0.063 0.000 0.962 141 A HN 0.530 nan 8.150 nan 0.000 0.504 142 G N -0.459 108.378 108.800 0.062 0.000 2.162 142 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 142 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 142 G C 0.120 175.043 174.900 0.039 0.000 0.976 142 G CA 0.450 45.578 45.100 0.047 0.000 0.655 142 G HN 0.514 nan 8.290 nan 0.000 0.533 143 I N 0.521 121.114 120.570 0.037 0.000 2.352 143 I HA 0.289 4.458 4.170 -0.002 0.000 0.290 143 I C 1.177 177.322 176.117 0.046 0.000 1.036 143 I CA 0.084 61.411 61.300 0.046 0.000 1.336 143 I CB 1.318 39.350 38.000 0.053 0.000 1.407 143 I HN 0.145 nan 8.210 nan 0.000 0.497 144 Q N 3.662 123.496 119.800 0.056 0.000 2.103 144 Q HA 0.030 4.369 4.340 -0.002 0.000 0.219 144 Q C 0.020 176.066 176.000 0.077 0.000 0.784 144 Q CA -0.040 55.798 55.803 0.057 0.000 1.014 144 Q CB 0.763 29.524 28.738 0.038 0.000 1.183 144 Q HN 0.754 nan 8.270 nan 0.000 0.469 145 D N -0.508 119.947 120.400 0.091 0.000 2.395 145 D HA -0.015 4.624 4.640 -0.002 0.000 0.213 145 D C -0.085 176.271 176.300 0.092 0.000 1.110 145 D CA -0.381 53.666 54.000 0.077 0.000 0.835 145 D CB -0.129 40.698 40.800 0.045 0.000 0.965 145 D HN -0.020 nan 8.370 nan 0.000 0.505 146 F N 2.223 122.186 119.950 0.020 0.000 2.444 146 F HA 0.320 4.846 4.527 -0.002 0.000 0.360 146 F C 0.265 176.097 175.800 0.053 0.000 1.106 146 F CA -0.646 57.367 58.000 0.022 0.000 1.170 146 F CB 0.777 39.779 39.000 0.002 0.000 1.113 146 F HN -0.293 nan 8.300 nan 0.000 0.521 147 K N 5.393 125.827 120.400 0.057 0.000 2.270 147 K HA 0.701 5.020 4.320 -0.002 0.000 0.255 147 K C -1.919 174.855 176.600 0.290 0.000 0.936 147 K CA -0.715 55.701 56.287 0.215 0.000 0.809 147 K CB 1.617 34.281 32.500 0.273 0.000 1.131 147 K HN 0.465 nan 8.250 nan 0.000 0.427 148 V N 4.069 124.159 119.914 0.294 0.000 2.540 148 V HA 0.375 4.494 4.120 -0.002 0.000 0.302 148 V C -0.707 175.497 176.094 0.184 0.000 1.035 148 V CA -0.976 61.495 62.300 0.284 0.000 0.873 148 V CB 1.775 33.743 31.823 0.242 0.000 0.992 148 V HN 0.532 nan 8.190 nan 0.000 0.428 149 V N 5.435 125.466 119.914 0.196 0.000 2.398 149 V HA 0.521 4.640 4.120 -0.002 0.000 0.286 149 V C -0.217 175.928 176.094 0.085 0.000 1.026 149 V CA -0.482 61.864 62.300 0.076 0.000 0.868 149 V CB 1.843 33.677 31.823 0.017 0.000 0.982 149 V HN 0.629 nan 8.190 nan 0.000 0.443 150 V N 6.689 126.629 119.914 0.044 0.000 2.555 150 V HA 0.720 4.839 4.120 -0.002 0.000 0.302 150 V C -0.480 175.615 176.094 0.003 0.000 1.038 150 V CA -0.576 61.741 62.300 0.028 0.000 0.887 150 V CB 1.561 33.389 31.823 0.010 0.000 0.991 150 V HN 0.814 nan 8.190 nan 0.000 0.434 151 L N 1.997 123.215 121.223 -0.007 0.000 2.518 151 L HA 0.822 5.161 4.340 -0.002 0.000 0.257 151 L C -0.506 176.272 176.870 -0.155 0.000 0.980 151 L CA -0.490 54.330 54.840 -0.034 0.000 0.837 151 L CB 2.231 44.365 42.059 0.125 0.000 1.410 151 L HN 0.326 nan 8.230 nan 0.000 0.410 152 S N 0.612 116.076 115.700 -0.393 0.000 2.438 152 S HA 0.310 4.779 4.470 -0.002 0.000 0.293 152 S C 0.492 174.599 174.600 -0.821 0.000 1.141 152 S CA -0.362 57.298 58.200 -0.899 0.000 1.080 152 S CB 0.548 62.770 63.200 -1.630 0.000 0.978 152 S HN 0.813 nan 8.310 nan 0.000 0.479 153 Y N 1.740 121.769 120.300 -0.452 0.000 2.315 153 Y HA -0.180 4.369 4.550 -0.002 0.000 0.288 153 Y C 1.646 177.594 175.900 0.079 0.000 1.154 153 Y CA 1.274 59.324 58.100 -0.083 0.000 1.229 153 Y CB -0.792 37.708 38.460 0.066 0.000 0.980 153 Y HN 0.842 nan 8.280 nan 0.000 0.540 154 W N 0.960 121.902 121.300 -0.596 0.000 2.595 154 W HA 0.068 4.727 4.660 -0.002 0.000 0.257 154 W C 0.930 177.208 176.519 -0.401 0.000 1.267 154 W CA 0.645 57.599 57.345 -0.653 0.000 1.300 154 W CB -0.719 27.824 29.460 -1.528 0.000 1.120 154 W HN -0.077 nan 8.180 nan 0.000 0.618 155 D N 0.790 120.895 120.400 -0.492 0.000 2.350 155 D HA -0.128 4.511 4.640 -0.002 0.000 0.216 155 D C 1.103 177.336 176.300 -0.112 0.000 0.968 155 D CA 0.979 54.815 54.000 -0.274 0.000 0.894 155 D CB -0.524 40.047 40.800 -0.381 0.000 0.909 155 D HN 0.246 nan 8.370 nan 0.000 0.520 156 F N 0.143 120.082 119.950 -0.019 0.000 2.797 156 F HA 0.041 4.567 4.527 -0.002 0.000 0.302 156 F C 0.952 176.851 175.800 0.164 0.000 1.130 156 F CA 0.066 58.111 58.000 0.074 0.000 1.387 156 F CB 0.352 39.401 39.000 0.081 0.000 1.107 156 F HN -0.291 nan 8.300 nan 0.000 0.577 157 V N 1.555 121.694 119.914 0.375 0.000 2.247 157 V HA 0.170 4.289 4.120 -0.002 0.000 0.262 157 V C 0.768 177.054 176.094 0.320 0.000 1.096 157 V CA -0.227 62.311 62.300 0.397 0.000 0.895 157 V CB 0.320 32.499 31.823 0.593 0.000 1.141 157 V HN 0.179 nan 8.190 nan 0.000 0.478 158 K N 0.613 121.130 120.400 0.195 0.000 2.424 158 K HA 0.147 4.466 4.320 -0.002 0.000 0.198 158 K C 0.521 177.171 176.600 0.083 0.000 1.190 158 K CA -0.169 56.198 56.287 0.134 0.000 0.935 158 K CB 0.507 33.044 32.500 0.060 0.000 1.087 158 K HN 0.547 nan 8.250 nan 0.000 0.524 159 D N 3.977 124.424 120.400 0.079 0.000 2.389 159 D HA -0.005 4.634 4.640 -0.002 0.000 0.263 159 D C -1.503 174.817 176.300 0.032 0.000 1.255 159 D CA -1.742 52.289 54.000 0.053 0.000 0.914 159 D CB 1.207 42.043 40.800 0.060 0.000 1.116 159 D HN -0.066 nan 8.370 nan 0.000 0.502 160 P HA -0.232 nan 4.420 nan 0.000 0.217 160 P C 0.985 178.290 177.300 0.008 0.000 1.148 160 P CA 1.334 64.438 63.100 0.006 0.000 0.834 160 P CB 0.132 31.842 31.700 0.016 0.000 0.783 161 A N -0.335 122.496 122.820 0.018 0.000 1.933 161 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 161 A C 2.469 180.065 177.584 0.020 0.000 1.175 161 A CA 1.706 53.755 52.037 0.019 0.000 0.628 161 A CB -1.500 17.514 19.000 0.022 0.000 0.814 161 A HN 0.093 nan 8.150 nan 0.000 0.444 162 V N 0.318 120.249 119.914 0.029 0.000 2.323 162 V HA -0.182 3.937 4.120 -0.002 0.000 0.244 162 V C 2.396 178.501 176.094 0.019 0.000 1.041 162 V CA 1.437 63.760 62.300 0.039 0.000 1.025 162 V CB -0.561 31.308 31.823 0.076 0.000 0.656 162 V HN 0.494 nan 8.190 nan 0.000 0.451 163 I N 0.201 120.763 120.570 -0.013 0.000 2.264 163 I HA -0.296 3.873 4.170 -0.002 0.000 0.248 163 I C 2.533 178.648 176.117 -0.003 0.000 1.111 163 I CA 1.775 63.026 61.300 -0.082 0.000 1.382 163 I CB -1.019 36.824 38.000 -0.262 0.000 1.060 163 I HN 0.502 nan 8.210 nan 0.000 0.418 164 Q N 0.525 120.327 119.800 0.004 0.000 2.084 164 Q HA -0.254 4.085 4.340 -0.002 0.000 0.202 164 Q C 2.253 178.263 176.000 0.018 0.000 0.978 164 Q CA 1.659 57.477 55.803 0.025 0.000 0.844 164 Q CB 0.022 28.771 28.738 0.019 0.000 0.898 164 Q HN 0.506 nan 8.270 nan 0.000 0.426 165 Q N -0.170 119.631 119.800 0.001 0.000 2.084 165 Q HA -0.143 4.195 4.340 -0.002 0.000 0.202 165 Q C 2.109 178.073 176.000 -0.060 0.000 0.978 165 Q CA 1.436 57.229 55.803 -0.017 0.000 0.844 165 Q CB 0.043 28.776 28.738 -0.009 0.000 0.898 165 Q HN 0.430 nan 8.270 nan 0.000 0.426 166 L N -1.301 119.864 121.223 -0.097 0.000 2.179 166 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 166 L C 0.090 176.660 176.870 -0.500 0.000 1.096 166 L CA 0.537 55.195 54.840 -0.303 0.000 0.779 166 L CB 0.229 42.074 42.059 -0.356 0.000 0.922 166 L HN 0.177 nan 8.230 nan 0.000 0.443 167 Y N -1.036 119.229 120.300 -0.058 0.000 2.749 167 Y HA 0.276 4.825 4.550 -0.002 0.000 0.343 167 Y C -1.871 174.029 175.900 -0.001 0.000 1.015 167 Y CA -1.943 56.150 58.100 -0.011 0.000 1.270 167 Y CB 0.560 39.032 38.460 0.020 0.000 1.097 167 Y HN -0.097 nan 8.280 nan 0.000 0.571 168 P HA -0.022 nan 4.420 nan 0.000 0.222 168 P C 1.024 178.366 177.300 0.069 0.000 1.157 168 P CA 1.042 64.179 63.100 0.061 0.000 0.816 168 P CB 0.705 32.419 31.700 0.025 0.000 0.813 169 E N -0.035 120.213 120.200 0.079 0.000 2.208 169 E HA 0.219 4.568 4.350 -0.002 0.000 0.193 169 E C 1.249 177.892 176.600 0.072 0.000 0.988 169 E CA 0.795 57.233 56.400 0.063 0.000 0.828 169 E CB -0.576 29.156 29.700 0.055 0.000 0.763 169 E HN 0.263 nan 8.360 nan 0.000 0.478 170 G N 0.146 109.017 108.800 0.118 0.000 2.322 170 G HA2 0.174 4.133 3.960 -0.002 0.000 0.289 170 G HA3 0.174 4.133 3.960 -0.002 0.000 0.289 170 G C -1.743 173.247 174.900 0.150 0.000 1.687 170 G CA -0.985 44.177 45.100 0.104 0.000 0.944 170 G HN -0.002 nan 8.290 nan 0.000 0.718 171 F N 2.415 122.289 119.950 -0.127 0.000 2.404 171 F HA 0.682 5.208 4.527 -0.002 0.000 0.339 171 F C 0.822 176.432 175.800 -0.316 0.000 1.105 171 F CA -1.764 56.013 58.000 -0.372 0.000 1.087 171 F CB 1.448 40.175 39.000 -0.455 0.000 1.143 171 F HN 0.312 nan 8.300 nan 0.000 0.491 172 L N 4.221 124.885 121.223 -0.932 0.000 2.693 172 L HA 0.337 4.676 4.340 -0.002 0.000 0.235 172 L C 0.579 176.899 176.870 -0.916 0.000 1.127 172 L CA 0.843 55.259 54.840 -0.708 0.000 0.914 172 L CB -0.587 41.230 42.059 -0.404 0.000 1.193 172 L HN 0.899 nan 8.230 nan 0.000 0.502 173 G N -1.494 106.237 108.800 -1.782 0.000 2.570 173 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.686 173 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.686 173 G C -0.489 173.957 174.900 -0.757 0.000 1.257 173 G CA -0.376 44.042 45.100 -1.136 0.000 0.846 173 G HN 0.225 nan 8.290 nan 0.000 0.627 174 W N -0.540 120.615 121.300 -0.242 0.000 2.905 174 W HA 0.181 4.840 4.660 -0.001 0.000 0.251 174 W C 1.669 178.074 176.519 -0.191 0.000 1.305 174 W CA 0.423 57.696 57.345 -0.120 0.000 1.465 174 W CB 0.476 29.938 29.460 0.004 0.000 1.122 174 W HN 0.543 nan 8.180 nan 0.000 0.659 175 D N 0.555 120.975 120.400 0.033 0.000 2.363 175 D HA -0.011 4.628 4.640 -0.002 0.000 0.226 175 D C 1.538 177.802 176.300 -0.061 0.000 1.020 175 D CA 0.958 54.915 54.000 -0.072 0.000 0.892 175 D CB -0.039 40.727 40.800 -0.058 0.000 0.900 175 D HN 0.410 nan 8.370 nan 0.000 0.531 176 I N -3.105 117.451 120.570 -0.023 0.000 4.240 176 I HA 0.216 4.385 4.170 -0.002 0.000 0.331 176 I C 0.469 176.635 176.117 0.082 0.000 1.381 176 I CA -0.206 61.109 61.300 0.025 0.000 1.136 176 I CB 0.530 38.520 38.000 -0.016 0.000 1.137 176 I HN -0.371 nan 8.210 nan 0.000 0.411 177 E N 2.496 122.764 120.200 0.115 0.000 2.424 177 E HA 0.032 4.381 4.350 -0.002 0.000 0.237 177 E C -0.623 176.090 176.600 0.189 0.000 1.381 177 E CA 0.104 56.636 56.400 0.220 0.000 1.587 177 E CB -0.588 29.379 29.700 0.446 0.000 1.398 177 E HN 0.491 nan 8.360 nan 0.000 0.439 178 H N -0.357 118.741 119.070 0.046 0.000 2.640 178 H HA 0.345 4.900 4.556 -0.002 0.000 0.297 178 H C 1.109 176.491 175.328 0.090 0.000 1.073 178 H CA 0.450 56.505 56.048 0.011 0.000 1.305 178 H CB 0.514 30.221 29.762 -0.093 0.000 1.404 178 H HN 0.332 nan 8.280 nan 0.000 0.459 179 G N 3.363 112.064 108.800 -0.164 0.000 2.153 179 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.252 179 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.252 179 G C 0.647 175.661 174.900 0.191 0.000 0.994 179 G CA 0.511 45.608 45.100 -0.005 0.000 0.698 179 G HN 1.031 nan 8.290 nan 0.000 0.521 180 G N -1.396 107.523 108.800 0.199 0.000 2.695 180 G HA2 0.547 4.505 3.960 -0.002 0.000 0.213 180 G HA3 0.547 4.505 3.960 -0.002 0.000 0.213 180 G C 1.280 176.325 174.900 0.242 0.000 1.406 180 G CA 0.469 45.688 45.100 0.198 0.000 1.049 180 G HN 0.642 nan 8.290 nan 0.000 0.573 181 V N -0.327 119.743 119.914 0.260 0.000 2.332 181 V HA -0.136 3.983 4.120 -0.002 0.000 0.248 181 V C 2.286 178.545 176.094 0.275 0.000 1.055 181 V CA 2.160 64.594 62.300 0.223 0.000 1.038 181 V CB -0.818 31.133 31.823 0.213 0.000 0.651 181 V HN 0.522 nan 8.190 nan 0.000 0.450 182 F N 1.072 121.204 119.950 0.304 0.000 2.051 182 F HA -0.184 4.341 4.527 -0.002 0.000 0.296 182 F C 2.525 178.501 175.800 0.293 0.000 1.122 182 F CA 2.259 60.472 58.000 0.355 0.000 1.201 182 F CB -0.165 39.197 39.000 0.604 0.000 0.978 182 F HN 0.146 nan 8.300 nan 0.000 0.472 183 E N -0.663 119.780 120.200 0.404 0.000 2.072 183 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 183 E C 2.088 178.763 176.600 0.126 0.000 0.985 183 E CA 1.739 58.289 56.400 0.250 0.000 0.801 183 E CB -0.316 29.583 29.700 0.332 0.000 0.750 183 E HN 0.407 nan 8.360 nan 0.000 0.452 184 T N 0.612 115.266 114.554 0.168 0.000 2.746 184 T HA -0.111 4.238 4.350 -0.002 0.000 0.267 184 T C 2.137 176.878 174.700 0.068 0.000 1.039 184 T CA 1.268 63.456 62.100 0.148 0.000 1.142 184 T CB -0.142 68.870 68.868 0.240 0.000 0.866 184 T HN 0.038 nan 8.240 nan 0.000 0.444 185 S N 1.405 117.122 115.700 0.029 0.000 2.368 185 S HA 0.038 4.507 4.470 -0.002 0.000 0.225 185 S C 2.035 176.599 174.600 -0.059 0.000 1.030 185 S CA 0.811 58.995 58.200 -0.027 0.000 0.999 185 S CB -0.495 62.671 63.200 -0.057 0.000 0.844 185 S HN 0.328 nan 8.310 nan 0.000 0.459 186 L N 0.841 122.002 121.223 -0.103 0.000 2.046 186 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 186 L C 2.568 179.408 176.870 -0.049 0.000 1.077 186 L CA 0.971 55.747 54.840 -0.108 0.000 0.747 186 L CB -0.394 41.580 42.059 -0.143 0.000 0.896 186 L HN 0.330 nan 8.230 nan 0.000 0.432 187 M N -0.831 118.770 119.600 0.003 0.000 2.229 187 M HA -0.179 4.300 4.480 -0.002 0.000 0.264 187 M C 2.310 178.623 176.300 0.022 0.000 1.063 187 M CA 1.635 56.965 55.300 0.050 0.000 1.114 187 M CB -0.841 31.793 32.600 0.057 0.000 1.387 187 M HN 0.265 nan 8.290 nan 0.000 0.420 188 L N -0.498 120.728 121.223 0.005 0.000 2.141 188 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 188 L C 2.627 179.473 176.870 -0.040 0.000 1.094 188 L CA 1.046 55.884 54.840 -0.004 0.000 0.763 188 L CB -0.711 41.348 42.059 0.001 0.000 0.908 188 L HN 0.250 nan 8.230 nan 0.000 0.437 189 A N -0.438 122.342 122.820 -0.067 0.000 1.930 189 A HA -0.038 4.281 4.320 -0.002 0.000 0.215 189 A C 2.150 179.635 177.584 -0.164 0.000 1.176 189 A CA 1.121 53.100 52.037 -0.096 0.000 0.632 189 A CB -0.276 18.668 19.000 -0.093 0.000 0.819 189 A HN 0.340 nan 8.150 nan 0.000 0.445 190 L N -3.061 118.016 121.223 -0.243 0.000 2.286 190 L HA 0.121 4.460 4.340 -0.002 0.000 0.203 190 L C 0.112 176.502 176.870 -0.799 0.000 1.068 190 L CA 0.571 55.077 54.840 -0.558 0.000 0.811 190 L CB 0.208 41.857 42.059 -0.682 0.000 0.989 190 L HN 0.424 nan 8.230 nan 0.000 0.467 191 Y N -0.889 119.393 120.300 -0.031 0.000 2.477 191 Y HA 0.264 4.813 4.550 -0.002 0.000 0.340 191 Y C -1.795 174.090 175.900 -0.026 0.000 0.987 191 Y CA -2.388 55.693 58.100 -0.031 0.000 1.127 191 Y CB -0.146 38.290 38.460 -0.041 0.000 1.139 191 Y HN -0.063 nan 8.280 nan 0.000 0.637 192 P HA -0.158 nan 4.420 nan 0.000 0.219 192 P C 0.576 177.906 177.300 0.050 0.000 1.146 192 P CA 1.504 64.628 63.100 0.039 0.000 0.808 192 P CB 0.583 32.289 31.700 0.010 0.000 0.779 193 D N -0.474 119.962 120.400 0.060 0.000 2.350 193 D HA -0.019 4.620 4.640 -0.002 0.000 0.216 193 D C 1.648 177.969 176.300 0.035 0.000 0.968 193 D CA 0.703 54.730 54.000 0.044 0.000 0.894 193 D CB -0.341 40.484 40.800 0.041 0.000 0.909 193 D HN 0.286 nan 8.370 nan 0.000 0.520 194 L N -0.086 121.165 121.223 0.046 0.000 2.667 194 L HA 0.174 4.513 4.340 -0.002 0.000 0.232 194 L C -0.169 176.702 176.870 0.001 0.000 1.138 194 L CA -0.066 54.779 54.840 0.009 0.000 0.921 194 L CB 0.773 42.824 42.059 -0.013 0.000 1.180 194 L HN -0.254 nan 8.230 nan 0.000 0.487 195 V N -0.940 118.991 119.914 0.028 0.000 2.709 195 V HA 0.348 4.467 4.120 -0.002 0.000 0.308 195 V C -1.187 174.946 176.094 0.065 0.000 1.062 195 V CA -0.634 61.691 62.300 0.042 0.000 0.901 195 V CB 2.564 34.426 31.823 0.066 0.000 1.003 195 V HN -0.093 nan 8.190 nan 0.000 0.425 196 D N 3.154 123.612 120.400 0.096 0.000 2.408 196 D HA 0.323 4.962 4.640 -0.002 0.000 0.261 196 D C 0.553 176.929 176.300 0.128 0.000 1.190 196 D CA -0.476 53.580 54.000 0.093 0.000 0.910 196 D CB 1.640 42.487 40.800 0.078 0.000 1.097 196 D HN 0.299 nan 8.370 nan 0.000 0.522 197 L N 2.945 124.225 121.223 0.095 0.000 2.187 197 L HA -0.082 4.257 4.340 -0.002 0.000 0.213 197 L C 1.211 178.097 176.870 0.027 0.000 1.100 197 L CA 1.716 56.591 54.840 0.059 0.000 0.765 197 L CB -0.289 41.787 42.059 0.028 0.000 0.904 197 L HN 0.365 nan 8.230 nan 0.000 0.437 198 D N -1.305 119.120 120.400 0.041 0.000 2.310 198 D HA -0.104 4.535 4.640 -0.002 0.000 0.212 198 D C 1.848 178.176 176.300 0.046 0.000 0.965 198 D CA 0.710 54.729 54.000 0.031 0.000 0.879 198 D CB 0.103 40.922 40.800 0.033 0.000 0.921 198 D HN 0.307 nan 8.370 nan 0.000 0.510 199 R N -0.203 120.347 120.500 0.083 0.000 2.317 199 R HA 0.141 4.480 4.340 -0.002 0.000 0.208 199 R C 0.032 176.396 176.300 0.107 0.000 0.914 199 R CA -0.136 56.038 56.100 0.125 0.000 1.060 199 R CB 0.631 31.037 30.300 0.176 0.000 1.015 199 R HN 0.036 nan 8.270 nan 0.000 0.498 200 V N 2.343 122.254 119.914 -0.005 0.000 2.617 200 V HA -0.054 4.065 4.120 -0.002 0.000 0.304 200 V C 0.455 176.482 176.094 -0.111 0.000 1.040 200 V CA 0.461 62.656 62.300 -0.174 0.000 1.149 200 V CB 1.217 32.856 31.823 -0.307 0.000 0.914 200 V HN -0.057 nan 8.190 nan 0.000 0.487 201 V N 4.688 124.525 119.914 -0.129 0.000 2.334 201 V HA 0.160 4.279 4.120 -0.002 0.000 0.267 201 V C 0.316 176.333 176.094 -0.129 0.000 1.040 201 V CA -0.460 61.779 62.300 -0.100 0.000 0.866 201 V CB 1.271 33.008 31.823 -0.144 0.000 1.019 201 V HN 0.927 nan 8.190 nan 0.000 0.468 202 D N 4.591 124.918 120.400 -0.121 0.000 2.498 202 D HA 0.159 4.797 4.640 -0.002 0.000 0.229 202 D C 0.285 176.512 176.300 -0.121 0.000 1.188 202 D CA -0.100 53.799 54.000 -0.169 0.000 1.028 202 D CB -0.151 40.584 40.800 -0.107 0.000 1.087 202 D HN 0.799 nan 8.370 nan 0.000 0.510 203 H N 0.544 119.580 119.070 -0.056 0.000 2.544 203 H HA 0.694 5.249 4.556 -0.002 0.000 0.342 203 H C -2.430 172.869 175.328 -0.047 0.000 1.185 203 H CA -2.304 53.715 56.048 -0.049 0.000 1.264 203 H CB -0.189 29.543 29.762 -0.049 0.000 1.607 203 H HN 0.016 nan 8.280 nan 0.000 0.550 204 P HA 0.163 nan 4.420 nan 0.000 0.272 204 P C -2.598 174.802 177.300 0.166 0.000 1.223 204 P CA -1.371 61.776 63.100 0.079 0.000 0.784 204 P CB -0.104 31.609 31.700 0.023 0.000 0.923 205 P HA 0.046 nan 4.420 nan 0.000 0.265 205 P C -0.192 177.089 177.300 -0.031 0.000 1.193 205 P CA 0.281 63.403 63.100 0.037 0.000 0.765 205 P CB 0.066 31.741 31.700 -0.041 0.000 0.823 206 A N 3.228 126.016 122.820 -0.053 0.000 2.477 206 A HA 0.483 4.802 4.320 -0.002 0.000 0.246 206 A C 0.626 177.975 177.584 -0.392 0.000 1.078 206 A CA 0.373 52.245 52.037 -0.274 0.000 0.770 206 A CB -0.458 18.403 19.000 -0.232 0.000 1.011 206 A HN 0.623 nan 8.150 nan 0.000 0.494 207 T N -0.673 113.508 114.554 -0.621 0.000 2.907 207 T HA 0.808 5.157 4.350 -0.002 0.000 0.292 207 T C -0.692 173.514 174.700 -0.822 0.000 1.043 207 T CA -0.552 61.250 62.100 -0.496 0.000 1.003 207 T CB 1.036 69.752 68.868 -0.253 0.000 1.084 207 T HN 0.424 nan 8.240 nan 0.000 0.483 208 F N 0.500 120.382 119.950 -0.114 0.000 2.626 208 F HA 0.667 5.193 4.527 -0.002 0.000 0.311 208 F C -2.174 173.514 175.800 -0.187 0.000 1.088 208 F CA -1.971 55.932 58.000 -0.161 0.000 0.949 208 F CB 1.204 40.100 39.000 -0.172 0.000 1.322 208 F HN 0.512 nan 8.300 nan 0.000 0.461 209 P HA 0.247 nan 4.420 nan 0.000 0.274 209 P C -2.467 174.706 177.300 -0.212 0.000 1.256 209 P CA -1.493 61.480 63.100 -0.211 0.000 0.795 209 P CB 0.031 31.422 31.700 -0.514 0.000 1.038 210 P HA 0.104 nan 4.420 nan 0.000 0.254 210 P C -0.958 176.419 177.300 0.129 0.000 1.631 210 P CA 0.194 63.316 63.100 0.036 0.000 0.861 210 P CB -0.844 30.910 31.700 0.089 0.000 1.663 211 Y N -3.186 117.126 120.300 0.020 0.000 2.670 211 Y HA 0.699 5.248 4.550 -0.002 0.000 0.334 211 Y C -1.185 174.702 175.900 -0.023 0.000 1.185 211 Y CA -1.456 56.650 58.100 0.010 0.000 1.053 211 Y CB 0.618 39.088 38.460 0.017 0.000 1.298 211 Y HN -0.299 nan 8.280 nan 0.000 0.459 212 D N 0.706 121.208 120.400 0.171 0.000 2.433 212 D HA 0.631 5.270 4.640 -0.002 0.000 0.236 212 D C -1.345 174.972 176.300 0.028 0.000 1.026 212 D CA -0.477 53.504 54.000 -0.032 0.000 0.884 212 D CB 3.163 43.912 40.800 -0.086 0.000 1.384 212 D HN 0.443 nan 8.370 nan 0.000 0.477 213 V N 1.844 121.621 119.914 -0.228 0.000 2.656 213 V HA 0.513 4.632 4.120 -0.002 0.000 0.307 213 V C -0.947 174.856 176.094 -0.486 0.000 1.051 213 V CA -0.670 61.538 62.300 -0.153 0.000 0.893 213 V CB 1.496 33.309 31.823 -0.017 0.000 0.999 213 V HN 0.384 nan 8.190 nan 0.000 0.426 214 F N 3.745 123.725 119.950 0.050 0.000 2.556 214 F HA 0.685 5.211 4.527 -0.001 0.000 0.314 214 F C -1.706 174.109 175.800 0.024 0.000 1.106 214 F CA -1.889 56.132 58.000 0.034 0.000 0.911 214 F CB 1.393 40.418 39.000 0.042 0.000 1.190 214 F HN 0.376 nan 8.300 nan 0.000 0.448 215 P HA 0.117 nan 4.420 nan 0.000 0.269 215 P C -0.495 176.813 177.300 0.013 0.000 1.209 215 P CA -0.303 62.893 63.100 0.159 0.000 0.776 215 P CB 1.258 33.010 31.700 0.086 0.000 0.876 216 V N 1.878 121.781 119.914 -0.018 0.000 2.599 216 V HA -0.028 4.091 4.120 -0.002 0.000 0.300 216 V C 0.070 176.037 176.094 -0.212 0.000 1.034 216 V CA 0.081 62.277 62.300 -0.174 0.000 1.115 216 V CB 0.126 31.886 31.823 -0.105 0.000 0.934 216 V HN 0.630 nan 8.190 nan 0.000 0.485 217 D N 8.600 128.879 120.400 -0.201 0.000 2.380 217 D HA 0.393 5.032 4.640 -0.002 0.000 0.230 217 D C -1.385 174.779 176.300 -0.228 0.000 1.154 217 D CA -2.279 51.614 54.000 -0.180 0.000 0.859 217 D CB 1.811 42.554 40.800 -0.096 0.000 1.045 217 D HN 0.405 nan 8.370 nan 0.000 0.495 218 P HA -0.144 nan 4.420 nan 0.000 0.219 218 P C 1.053 178.309 177.300 -0.072 0.000 1.146 218 P CA 0.796 63.698 63.100 -0.330 0.000 0.808 218 P CB 0.146 31.651 31.700 -0.327 0.000 0.779 219 A N 0.616 123.395 122.820 -0.068 0.000 2.019 219 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 219 A C 2.151 179.729 177.584 -0.009 0.000 1.164 219 A CA 1.120 53.139 52.037 -0.029 0.000 0.644 219 A CB -0.992 17.988 19.000 -0.034 0.000 0.805 219 A HN 0.191 nan 8.150 nan 0.000 0.449 220 R N -0.581 119.925 120.500 0.009 0.000 2.313 220 R HA 0.072 4.411 4.340 -0.002 0.000 0.199 220 R C -0.352 176.031 176.300 0.138 0.000 0.958 220 R CA 0.481 56.613 56.100 0.053 0.000 1.047 220 R CB -0.104 30.250 30.300 0.090 0.000 0.955 220 R HN 0.299 nan 8.270 nan 0.000 0.481 221 T N 2.329 116.976 114.554 0.155 0.000 2.823 221 T HA 0.308 4.657 4.350 -0.002 0.000 0.279 221 T C -2.516 172.240 174.700 0.093 0.000 0.998 221 T CA -1.749 60.478 62.100 0.211 0.000 0.994 221 T CB 2.123 71.224 68.868 0.389 0.000 0.960 221 T HN -0.168 nan 8.240 nan 0.000 0.448 222 P HA 0.134 nan 4.420 nan 0.000 0.264 222 P C 0.627 177.929 177.300 0.003 0.000 1.183 222 P CA -0.073 62.918 63.100 -0.181 0.000 0.763 222 P CB 0.356 31.674 31.700 -0.636 0.000 0.807 223 A N 6.618 129.450 122.820 0.021 0.000 1.915 223 A HA -0.192 4.127 4.320 -0.002 0.000 0.220 223 A C -0.358 177.367 177.584 0.236 0.000 1.198 223 A CA 1.966 54.078 52.037 0.126 0.000 0.647 223 A CB -2.485 16.564 19.000 0.082 0.000 0.825 223 A HN 0.523 nan 8.150 nan 0.000 0.456 224 P HA 0.133 nan 4.420 nan 0.000 0.229 224 P C 1.075 178.493 177.300 0.197 0.000 1.160 224 P CA 1.443 64.589 63.100 0.077 0.000 0.777 224 P CB -0.055 31.511 31.700 -0.223 0.000 0.814 225 G N -1.359 107.524 108.800 0.139 0.000 2.234 225 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.235 225 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.235 225 G C 0.449 175.327 174.900 -0.037 0.000 0.997 225 G CA 0.294 45.298 45.100 -0.160 0.000 0.623 225 G HN 0.548 nan 8.290 nan 0.000 0.514 226 T N -0.399 114.209 114.554 0.089 0.000 2.868 226 T HA 0.670 5.019 4.350 -0.002 0.000 0.292 226 T C 1.456 176.292 174.700 0.226 0.000 1.028 226 T CA -0.032 62.170 62.100 0.170 0.000 1.059 226 T CB 1.729 70.759 68.868 0.270 0.000 0.991 226 T HN 0.270 nan 8.240 nan 0.000 0.531 227 L N 0.696 122.061 121.223 0.236 0.000 2.590 227 L HA 0.258 4.597 4.340 -0.002 0.000 0.227 227 L C 0.935 177.965 176.870 0.265 0.000 1.099 227 L CA -0.169 54.803 54.840 0.220 0.000 0.872 227 L CB 0.065 42.238 42.059 0.190 0.000 1.088 227 L HN 0.948 nan 8.230 nan 0.000 0.479 228 S N -2.278 113.571 115.700 0.248 0.000 2.550 228 S HA 0.331 4.800 4.470 -0.002 0.000 0.270 228 S C -0.606 173.935 174.600 -0.098 0.000 1.145 228 S CA -0.667 57.591 58.200 0.097 0.000 0.852 228 S CB 1.964 65.200 63.200 0.060 0.000 1.119 228 S HN -0.053 nan 8.310 nan 0.000 0.465 229 S N 0.538 116.069 115.700 -0.282 0.000 2.531 229 S HA 0.530 4.999 4.470 -0.002 0.000 0.279 229 S C 0.875 175.390 174.600 -0.142 0.000 1.305 229 S CA -0.083 57.925 58.200 -0.320 0.000 1.058 229 S CB 0.393 63.394 63.200 -0.332 0.000 0.899 229 S HN 1.475 nan 8.310 nan 0.000 0.493 230 A N 5.375 128.086 122.820 -0.183 0.000 2.415 230 A HA 0.227 4.546 4.320 -0.002 0.000 0.248 230 A C 1.901 179.412 177.584 -0.123 0.000 1.299 230 A CA -0.270 51.701 52.037 -0.110 0.000 0.899 230 A CB -0.283 18.650 19.000 -0.112 0.000 0.997 230 A HN 0.859 nan 8.150 nan 0.000 0.506 231 K N 0.933 121.254 120.400 -0.132 0.000 2.113 231 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 231 K C 1.481 178.046 176.600 -0.059 0.000 1.047 231 K CA 2.130 58.358 56.287 -0.099 0.000 0.928 231 K CB -0.303 32.143 32.500 -0.090 0.000 0.716 231 K HN 0.563 nan 8.250 nan 0.000 0.446 232 T N -1.826 112.704 114.554 -0.041 0.000 3.188 232 T HA 0.387 4.736 4.350 -0.002 0.000 0.250 232 T C 0.535 175.210 174.700 -0.042 0.000 1.077 232 T CA -0.000 62.079 62.100 -0.034 0.000 0.967 232 T CB 0.135 68.989 68.868 -0.023 0.000 1.006 232 T HN 0.243 nan 8.240 nan 0.000 0.552 233 A N 1.826 124.628 122.820 -0.030 0.000 2.483 233 A HA 0.597 4.916 4.320 -0.002 0.000 0.238 233 A C 0.650 178.219 177.584 -0.026 0.000 1.070 233 A CA -0.157 51.867 52.037 -0.021 0.000 0.770 233 A CB 0.063 19.074 19.000 0.019 0.000 1.008 233 A HN 1.003 nan 8.150 nan 0.000 0.497 234 S N 0.700 116.379 115.700 -0.034 0.000 2.570 234 S HA 0.497 4.966 4.470 -0.002 0.000 0.270 234 S C 0.492 175.071 174.600 -0.035 0.000 1.149 234 S CA -0.286 57.896 58.200 -0.031 0.000 0.837 234 S CB 1.310 64.487 63.200 -0.039 0.000 1.124 234 S HN 0.880 nan 8.310 nan 0.000 0.465 235 R N 0.639 121.122 120.500 -0.030 0.000 2.091 235 R HA -0.116 4.223 4.340 -0.002 0.000 0.238 235 R C 1.440 177.715 176.300 -0.041 0.000 1.136 235 R CA 2.239 58.317 56.100 -0.036 0.000 0.959 235 R CB -0.485 29.797 30.300 -0.031 0.000 0.856 235 R HN 0.780 nan 8.270 nan 0.000 0.437 236 E N 0.457 120.634 120.200 -0.037 0.000 2.077 236 E HA -0.156 4.192 4.350 -0.002 0.000 0.193 236 E C 1.854 178.428 176.600 -0.043 0.000 0.989 236 E CA 1.583 57.961 56.400 -0.036 0.000 0.800 236 E CB 0.043 29.723 29.700 -0.032 0.000 0.746 236 E HN 0.326 nan 8.360 nan 0.000 0.452 237 K N -0.478 119.889 120.400 -0.055 0.000 2.097 237 K HA -0.087 4.232 4.320 -0.002 0.000 0.206 237 K C 2.184 178.747 176.600 -0.062 0.000 1.049 237 K CA 1.198 57.443 56.287 -0.069 0.000 0.933 237 K CB -0.380 32.058 32.500 -0.104 0.000 0.717 237 K HN 0.235 nan 8.250 nan 0.000 0.442 238 G N 1.451 110.211 108.800 -0.067 0.000 2.418 238 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 238 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 238 G C 1.309 176.172 174.900 -0.062 0.000 1.158 238 G CA 0.540 45.592 45.100 -0.080 0.000 0.771 238 G HN 0.181 nan 8.290 nan 0.000 0.545 239 E N -0.043 120.128 120.200 -0.048 0.000 2.150 239 E HA -0.055 4.294 4.350 -0.002 0.000 0.193 239 E C 2.450 179.040 176.600 -0.016 0.000 0.985 239 E CA 0.434 56.812 56.400 -0.037 0.000 0.814 239 E CB -0.249 29.430 29.700 -0.034 0.000 0.752 239 E HN 0.412 nan 8.360 nan 0.000 0.466 240 L N 0.900 122.117 121.223 -0.010 0.000 2.044 240 L HA -0.058 4.281 4.340 -0.002 0.000 0.205 240 L C 2.178 179.077 176.870 0.048 0.000 1.075 240 L CA 1.295 56.143 54.840 0.015 0.000 0.747 240 L CB -0.548 41.517 42.059 0.009 0.000 0.903 240 L HN 0.000 nan 8.230 nan 0.000 0.435 241 I N -0.874 119.724 120.570 0.047 0.000 2.151 241 I HA -0.321 3.848 4.170 -0.002 0.000 0.243 241 I C 2.404 178.585 176.117 0.108 0.000 1.080 241 I CA 1.381 62.747 61.300 0.110 0.000 1.339 241 I CB -0.436 37.565 38.000 0.001 0.000 1.039 241 I HN 0.343 nan 8.210 nan 0.000 0.409 242 L N 0.986 122.229 121.223 0.033 0.000 1.989 242 L HA -0.249 4.090 4.340 -0.002 0.000 0.211 242 L C 2.460 179.351 176.870 0.035 0.000 1.071 242 L CA 2.059 56.911 54.840 0.020 0.000 0.749 242 L CB -0.681 41.361 42.059 -0.028 0.000 0.890 242 L HN 0.179 nan 8.230 nan 0.000 0.431 243 E N -0.930 119.288 120.200 0.030 0.000 2.077 243 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 243 E C 2.066 178.701 176.600 0.058 0.000 0.989 243 E CA 1.651 58.069 56.400 0.031 0.000 0.800 243 E CB -0.355 29.358 29.700 0.023 0.000 0.746 243 E HN 0.347 nan 8.360 nan 0.000 0.452 244 V N -0.293 119.677 119.914 0.093 0.000 2.295 244 V HA -0.322 3.797 4.120 -0.002 0.000 0.246 244 V C 2.549 178.740 176.094 0.161 0.000 1.049 244 V CA 1.767 64.147 62.300 0.133 0.000 1.024 244 V CB -0.547 31.377 31.823 0.168 0.000 0.648 244 V HN 0.462 nan 8.190 nan 0.000 0.447 245 C N -0.636 118.772 119.300 0.181 0.000 2.432 245 C HA -0.112 4.347 4.460 -0.002 0.000 0.277 245 C C 2.765 177.760 174.990 0.008 0.000 1.249 245 C CA 0.973 60.089 59.018 0.164 0.000 1.725 245 C CB -0.805 27.084 27.740 0.248 0.000 2.028 245 C HN 0.437 nan 8.230 nan 0.000 0.477 246 V N 0.521 120.440 119.914 0.008 0.000 2.287 246 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 246 V C 2.511 178.585 176.094 -0.035 0.000 1.053 246 V CA 2.333 64.611 62.300 -0.036 0.000 1.027 246 V CB -0.862 30.947 31.823 -0.024 0.000 0.646 246 V HN 0.519 nan 8.190 nan 0.000 0.447 247 Q N 0.782 120.587 119.800 0.008 0.000 2.020 247 Q HA -0.114 4.225 4.340 -0.002 0.000 0.202 247 Q C 2.208 178.229 176.000 0.035 0.000 0.982 247 Q CA 2.344 58.161 55.803 0.023 0.000 0.838 247 Q CB -1.099 27.666 28.738 0.046 0.000 0.899 247 Q HN 0.556 nan 8.270 nan 0.000 0.423 248 G N 0.280 109.128 108.800 0.080 0.000 2.446 248 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.217 248 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.217 248 G C 1.462 176.377 174.900 0.025 0.000 1.168 248 G CA 1.072 46.292 45.100 0.199 0.000 0.771 248 G HN 0.421 nan 8.290 nan 0.000 0.551 249 I N 1.281 121.630 120.570 -0.367 0.000 2.286 249 I HA -0.086 4.083 4.170 -0.002 0.000 0.245 249 I C 3.283 179.291 176.117 -0.182 0.000 1.104 249 I CA 0.815 61.785 61.300 -0.549 0.000 1.397 249 I CB -0.202 37.422 38.000 -0.626 0.000 1.072 249 I HN 0.232 nan 8.210 nan 0.000 0.417 250 A N 0.711 123.468 122.820 -0.105 0.000 1.908 250 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 250 A C 1.949 179.529 177.584 -0.007 0.000 1.181 250 A CA 2.242 54.253 52.037 -0.043 0.000 0.627 250 A CB -0.636 18.347 19.000 -0.030 0.000 0.818 250 A HN 0.347 nan 8.150 nan 0.000 0.445 251 D N -0.027 120.382 120.400 0.015 0.000 2.117 251 D HA -0.044 4.595 4.640 -0.002 0.000 0.197 251 D C 2.264 178.592 176.300 0.047 0.000 0.987 251 D CA 1.582 55.605 54.000 0.039 0.000 0.829 251 D CB -0.521 40.317 40.800 0.063 0.000 0.961 251 D HN 0.427 nan 8.370 nan 0.000 0.460 252 A N 0.732 123.602 122.820 0.082 0.000 1.902 252 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 252 A C 2.385 179.975 177.584 0.009 0.000 1.181 252 A CA 0.936 53.027 52.037 0.090 0.000 0.623 252 A CB -0.705 18.441 19.000 0.243 0.000 0.818 252 A HN 0.202 nan 8.150 nan 0.000 0.443 253 I N -1.110 119.466 120.570 0.009 0.000 2.252 253 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 253 I C 2.746 178.892 176.117 0.049 0.000 1.102 253 I CA 1.294 62.613 61.300 0.032 0.000 1.385 253 I CB -0.351 37.699 38.000 0.083 0.000 1.064 253 I HN 0.275 nan 8.210 nan 0.000 0.414 254 R N 0.600 121.122 120.500 0.037 0.000 2.096 254 R HA -0.229 4.110 4.340 -0.002 0.000 0.235 254 R C 2.220 178.529 176.300 0.016 0.000 1.127 254 R CA 1.704 57.827 56.100 0.038 0.000 0.968 254 R CB -0.261 30.053 30.300 0.024 0.000 0.861 254 R HN 0.362 nan 8.270 nan 0.000 0.440 255 E N 0.795 120.989 120.200 -0.010 0.000 2.072 255 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 255 E C 1.519 178.069 176.600 -0.084 0.000 0.985 255 E CA 1.242 57.624 56.400 -0.031 0.000 0.801 255 E CB 0.173 29.858 29.700 -0.026 0.000 0.750 255 E HN 0.163 nan 8.360 nan 0.000 0.452 256 E N -0.682 119.411 120.200 -0.178 0.000 2.230 256 E HA -0.024 4.325 4.350 -0.002 0.000 0.192 256 E C -0.154 176.192 176.600 -0.424 0.000 0.987 256 E CA 0.479 56.649 56.400 -0.383 0.000 0.841 256 E CB 0.215 29.530 29.700 -0.641 0.000 0.783 256 E HN 0.256 nan 8.360 nan 0.000 0.481 257 F N 1.645 121.581 119.950 -0.022 0.000 2.523 257 F HA 0.301 4.826 4.527 -0.002 0.000 0.322 257 F C -2.147 173.634 175.800 -0.032 0.000 1.361 257 F CA -3.306 54.673 58.000 -0.035 0.000 1.151 257 F CB 0.734 39.706 39.000 -0.047 0.000 1.391 257 F HN -0.200 nan 8.300 nan 0.000 0.566 258 P HA 0.247 nan 4.420 nan 0.000 0.274 258 P C -2.185 175.145 177.300 0.051 0.000 1.237 258 P CA -0.954 62.184 63.100 0.064 0.000 0.793 258 P CB 0.305 32.026 31.700 0.034 0.000 0.977 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.106 63.100 0.010 0.000 0.800 259 P CB 0.000 31.702 31.700 0.003 0.000 0.726