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 2dff_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAGIDEAG RGPVIGPMVI AAVVVDENSL PKLEELKVRD SKKLTPKRRE DATA SEQUENCE KLFNEILGVL DDYVILELPP DVIGSREGTL NEFEVENFAK ALNSLKVKPD DATA SEQUENCE VIYADAADVD EERFARELGE RLNFEAEVVA KHKADDIFPV VSAASILAKV DATA SEQUENCE TRDRAVEKLK EEYGEIGSGY PSDPRTRAFL ENYYREHGEF PPIVRKGWKT DATA SEQUENCE LKKITQDMIN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 K N 3.800 124.214 120.400 0.023 0.000 2.234 2 K HA 0.625 4.911 4.320 -0.056 0.000 0.282 2 K C -1.102 175.526 176.600 0.046 0.000 1.039 2 K CA -0.222 56.079 56.287 0.025 0.000 0.928 2 K CB 0.828 33.330 32.500 0.003 0.000 1.039 2 K HN 0.591 nan 8.250 nan 0.000 0.470 3 I N 1.557 122.167 120.570 0.066 0.000 2.433 3 I HA 0.398 4.534 4.170 -0.056 0.000 0.292 3 I C -0.208 175.975 176.117 0.108 0.000 1.001 3 I CA -0.502 60.867 61.300 0.115 0.000 1.119 3 I CB 2.005 40.103 38.000 0.163 0.000 1.289 3 I HN 0.596 nan 8.210 nan 0.000 0.438 4 A N 3.850 126.744 122.820 0.124 0.000 2.380 4 A HA 0.962 5.249 4.320 -0.056 0.000 0.315 4 A C -0.326 177.352 177.584 0.156 0.000 1.101 4 A CA -0.583 51.519 52.037 0.109 0.000 0.771 4 A CB 1.517 20.566 19.000 0.081 0.000 1.287 4 A HN 0.800 nan 8.150 nan 0.000 0.436 5 G N -0.110 108.766 108.800 0.126 0.000 2.591 5 G HA2 0.599 4.526 3.960 -0.056 0.000 0.306 5 G HA3 0.599 4.526 3.960 -0.056 0.000 0.306 5 G C -1.443 173.522 174.900 0.107 0.000 1.334 5 G CA -0.364 44.822 45.100 0.142 0.000 0.981 5 G HN 0.955 nan 8.290 nan 0.000 0.491 6 I N 1.187 121.840 120.570 0.139 0.000 2.569 6 I HA 0.592 4.728 4.170 -0.056 0.000 0.290 6 I C -1.686 174.512 176.117 0.136 0.000 1.088 6 I CA -0.652 60.696 61.300 0.079 0.000 1.047 6 I CB 2.407 40.445 38.000 0.064 0.000 1.237 6 I HN 0.550 nan 8.210 nan 0.000 0.421 7 D N 5.154 125.559 120.400 0.009 0.000 2.652 7 D HA 0.495 5.101 4.640 -0.056 0.000 0.285 7 D C -1.711 174.578 176.300 -0.018 0.000 1.173 7 D CA -0.193 53.867 54.000 0.101 0.000 0.981 7 D CB 1.822 42.688 40.800 0.110 0.000 1.440 7 D HN 0.511 nan 8.370 nan 0.000 0.485 8 E N 0.359 120.632 120.200 0.121 0.000 2.343 8 E HA 0.634 4.950 4.350 -0.056 0.000 0.278 8 E C -1.889 174.777 176.600 0.109 0.000 0.910 8 E CA -0.838 55.620 56.400 0.097 0.000 0.757 8 E CB 1.726 31.582 29.700 0.260 0.000 1.218 8 E HN 0.481 nan 8.360 nan 0.000 0.435 9 A N 0.987 123.852 122.820 0.075 0.000 2.322 9 A HA 0.738 5.025 4.320 -0.056 0.000 0.327 9 A C 0.687 178.302 177.584 0.050 0.000 1.134 9 A CA -0.011 52.062 52.037 0.061 0.000 0.831 9 A CB 0.941 19.965 19.000 0.041 0.000 1.288 9 A HN 1.218 nan 8.150 nan 0.000 0.472 10 G N -0.028 108.786 108.800 0.023 0.000 2.176 10 G HA2 -0.275 3.651 3.960 -0.056 0.000 0.252 10 G HA3 -0.275 3.651 3.960 -0.056 0.000 0.252 10 G C 0.861 175.756 174.900 -0.008 0.000 1.024 10 G CA 0.953 46.039 45.100 -0.023 0.000 0.755 10 G HN 1.048 nan 8.290 nan 0.000 0.507 11 R N -0.313 120.210 120.500 0.038 0.000 2.090 11 R HA 0.101 4.407 4.340 -0.056 0.000 0.228 11 R C 2.709 179.023 176.300 0.023 0.000 1.110 11 R CA 2.169 58.303 56.100 0.056 0.000 0.973 11 R CB -0.545 29.810 30.300 0.091 0.000 0.869 11 R HN 0.430 nan 8.270 nan 0.000 0.440 12 G N 1.217 110.033 108.800 0.026 0.000 2.408 12 G HA2 0.067 3.993 3.960 -0.056 0.000 0.213 12 G HA3 0.067 3.993 3.960 -0.056 0.000 0.213 12 G C -1.647 173.163 174.900 -0.150 0.000 1.177 12 G CA -0.217 44.913 45.100 0.049 0.000 0.802 12 G HN 0.345 nan 8.290 nan 0.000 0.533 13 P HA 0.009 nan 4.420 nan 0.000 0.267 13 P C 0.559 177.696 177.300 -0.271 0.000 1.201 13 P CA 0.080 62.824 63.100 -0.593 0.000 0.775 13 P CB 1.986 33.288 31.700 -0.662 0.000 0.854 14 V N 2.242 122.024 119.914 -0.221 0.000 3.650 14 V HA 0.102 4.188 4.120 -0.056 0.000 0.271 14 V C 0.809 176.796 176.094 -0.178 0.000 1.281 14 V CA 0.248 62.448 62.300 -0.167 0.000 1.120 14 V CB -0.631 31.104 31.823 -0.148 0.000 0.856 14 V HN 0.429 nan 8.190 nan 0.000 0.443 15 I N -1.380 119.076 120.570 -0.191 0.000 2.545 15 I HA 0.929 5.065 4.170 -0.056 0.000 0.292 15 I C 0.001 176.011 176.117 -0.179 0.000 1.040 15 I CA -0.198 60.992 61.300 -0.185 0.000 1.068 15 I CB 1.562 39.448 38.000 -0.189 0.000 1.251 15 I HN 0.205 nan 8.210 nan 0.000 0.424 16 G N 4.501 113.209 108.800 -0.153 0.000 2.612 16 G HA2 -0.007 3.919 3.960 -0.056 0.000 0.686 16 G HA3 -0.007 3.919 3.960 -0.056 0.000 0.686 16 G C -3.389 171.463 174.900 -0.081 0.000 1.274 16 G CA -0.919 44.108 45.100 -0.121 0.000 0.849 16 G HN 0.612 nan 8.290 nan 0.000 0.595 17 P HA 0.595 nan 4.420 nan 0.000 0.293 17 P C -0.100 177.201 177.300 0.002 0.000 1.304 17 P CA -0.605 62.489 63.100 -0.011 0.000 0.767 17 P CB 0.596 32.297 31.700 0.002 0.000 1.247 18 M N 0.297 119.925 119.600 0.046 0.000 2.197 18 M HA 0.357 4.803 4.480 -0.056 0.000 0.301 18 M C -1.718 174.623 176.300 0.069 0.000 0.987 18 M CA -0.802 54.540 55.300 0.070 0.000 0.921 18 M CB 1.356 34.037 32.600 0.136 0.000 1.569 18 M HN -0.080 nan 8.290 nan 0.000 0.431 19 V N 6.190 126.133 119.914 0.049 0.000 2.427 19 V HA 0.528 4.614 4.120 -0.056 0.000 0.286 19 V C -0.293 175.807 176.094 0.009 0.000 1.034 19 V CA -0.495 61.825 62.300 0.033 0.000 0.893 19 V CB 1.760 33.601 31.823 0.030 0.000 0.982 19 V HN 0.745 nan 8.190 nan 0.000 0.452 20 I N 3.972 124.520 120.570 -0.036 0.000 2.410 20 I HA 0.685 4.822 4.170 -0.056 0.000 0.286 20 I C 0.117 176.155 176.117 -0.132 0.000 1.009 20 I CA -0.456 60.750 61.300 -0.157 0.000 1.111 20 I CB 1.755 39.600 38.000 -0.258 0.000 1.262 20 I HN 0.689 nan 8.210 nan 0.000 0.443 21 A N 5.383 128.127 122.820 -0.127 0.000 2.318 21 A HA 0.924 5.210 4.320 -0.056 0.000 0.324 21 A C -0.563 176.974 177.584 -0.079 0.000 1.170 21 A CA -0.472 51.531 52.037 -0.056 0.000 0.810 21 A CB 1.311 20.308 19.000 -0.005 0.000 1.198 21 A HN 0.763 nan 8.150 nan 0.000 0.484 22 A N 1.721 124.523 122.820 -0.030 0.000 2.371 22 A HA 0.768 5.054 4.320 -0.056 0.000 0.311 22 A C -0.355 177.255 177.584 0.044 0.000 1.068 22 A CA -0.168 51.863 52.037 -0.010 0.000 0.744 22 A CB 1.240 20.228 19.000 -0.020 0.000 1.239 22 A HN 2.234 nan 8.150 nan 0.000 0.435 23 V N 0.021 119.963 119.914 0.046 0.000 2.962 23 V HA 0.919 5.005 4.120 -0.056 0.000 0.313 23 V C -0.953 175.173 176.094 0.053 0.000 1.099 23 V CA -0.759 61.580 62.300 0.065 0.000 0.971 23 V CB 1.656 33.494 31.823 0.025 0.000 1.028 23 V HN 0.818 nan 8.190 nan 0.000 0.430 24 V N 3.791 123.735 119.914 0.049 0.000 2.483 24 V HA 0.707 4.794 4.120 -0.056 0.000 0.297 24 V C -0.167 175.945 176.094 0.030 0.000 1.027 24 V CA -0.457 61.862 62.300 0.031 0.000 0.855 24 V CB 1.341 33.163 31.823 -0.002 0.000 0.995 24 V HN 0.929 nan 8.190 nan 0.000 0.424 25 V N 2.942 122.876 119.914 0.033 0.000 3.046 25 V HA 0.585 4.672 4.120 -0.056 0.000 0.316 25 V C -0.769 175.340 176.094 0.025 0.000 1.104 25 V CA -0.474 61.841 62.300 0.025 0.000 1.006 25 V CB 2.323 34.160 31.823 0.022 0.000 1.058 25 V HN 0.997 nan 8.190 nan 0.000 0.440 26 D N 1.819 122.230 120.400 0.018 0.000 2.253 26 D HA 0.346 4.952 4.640 -0.056 0.000 0.249 26 D C 0.945 177.259 176.300 0.023 0.000 1.049 26 D CA 0.542 54.552 54.000 0.017 0.000 0.929 26 D CB 2.444 43.249 40.800 0.009 0.000 1.176 26 D HN 0.772 nan 8.370 nan 0.000 0.437 27 E N 1.714 121.930 120.200 0.025 0.000 2.209 27 E HA -0.227 4.089 4.350 -0.056 0.000 0.196 27 E C 1.543 178.155 176.600 0.020 0.000 0.993 27 E CA 2.043 58.461 56.400 0.029 0.000 0.819 27 E CB -1.357 28.361 29.700 0.030 0.000 0.745 27 E HN 0.718 nan 8.360 nan 0.000 0.477 28 N N -0.281 118.428 118.700 0.015 0.000 2.280 28 N HA 0.152 4.858 4.740 -0.056 0.000 0.192 28 N C 1.907 177.421 175.510 0.007 0.000 1.109 28 N CA 0.912 53.968 53.050 0.010 0.000 0.855 28 N CB 0.125 38.617 38.487 0.008 0.000 0.974 28 N HN 0.324 nan 8.380 nan 0.000 0.482 29 S N -0.034 115.670 115.700 0.008 0.000 2.517 29 S HA 0.270 4.707 4.470 -0.056 0.000 0.214 29 S C 1.787 176.390 174.600 0.004 0.000 0.991 29 S CA -0.325 57.877 58.200 0.005 0.000 0.906 29 S CB 0.017 63.219 63.200 0.004 0.000 0.789 29 S HN 0.486 nan 8.310 nan 0.000 0.513 30 L N 1.778 123.006 121.223 0.008 0.000 2.013 30 L HA -0.138 4.168 4.340 -0.056 0.000 0.212 30 L C -0.770 176.100 176.870 -0.001 0.000 1.073 30 L CA 1.664 56.507 54.840 0.005 0.000 0.753 30 L CB -1.738 40.327 42.059 0.009 0.000 0.890 30 L HN 0.201 nan 8.230 nan 0.000 0.432 31 P HA -0.256 nan 4.420 nan 0.000 0.214 31 P C 1.641 178.938 177.300 -0.005 0.000 1.169 31 P CA 2.503 65.601 63.100 -0.002 0.000 0.908 31 P CB -0.098 31.602 31.700 -0.000 0.000 0.791 32 K N -0.234 120.163 120.400 -0.005 0.000 2.293 32 K HA -0.178 4.108 4.320 -0.056 0.000 0.204 32 K C 2.066 178.660 176.600 -0.011 0.000 1.045 32 K CA 2.022 58.305 56.287 -0.008 0.000 0.933 32 K CB -1.884 30.611 32.500 -0.008 0.000 0.736 32 K HN 0.186 nan 8.250 nan 0.000 0.463 33 L N -0.312 120.904 121.223 -0.012 0.000 2.095 33 L HA -0.029 4.277 4.340 -0.056 0.000 0.204 33 L C 3.034 179.896 176.870 -0.014 0.000 1.080 33 L CA 1.924 56.754 54.840 -0.016 0.000 0.759 33 L CB -0.232 41.819 42.059 -0.014 0.000 0.914 33 L HN 0.508 nan 8.230 nan 0.000 0.439 34 E N 0.075 120.268 120.200 -0.012 0.000 2.274 34 E HA -0.146 4.170 4.350 -0.056 0.000 0.194 34 E C 1.935 178.528 176.600 -0.011 0.000 0.996 34 E CA 1.121 57.514 56.400 -0.012 0.000 0.840 34 E CB -1.128 28.564 29.700 -0.012 0.000 0.772 34 E HN 0.732 nan 8.360 nan 0.000 0.491 35 E N 0.118 120.313 120.200 -0.010 0.000 2.478 35 E HA 0.233 4.549 4.350 -0.056 0.000 0.198 35 E C 1.863 178.457 176.600 -0.009 0.000 1.046 35 E CA 0.867 57.262 56.400 -0.009 0.000 0.870 35 E CB -0.585 29.110 29.700 -0.007 0.000 0.818 35 E HN 0.589 nan 8.360 nan 0.000 0.527 36 L N -1.338 119.878 121.223 -0.011 0.000 2.607 36 L HA 0.243 4.549 4.340 -0.056 0.000 0.228 36 L C 1.880 178.745 176.870 -0.009 0.000 1.123 36 L CA 0.480 55.313 54.840 -0.011 0.000 0.890 36 L CB -0.017 42.033 42.059 -0.016 0.000 1.103 36 L HN 0.390 nan 8.230 nan 0.000 0.468 37 K N -0.116 120.278 120.400 -0.010 0.000 3.077 37 K HA -0.200 4.086 4.320 -0.056 0.000 0.264 37 K C 1.088 177.684 176.600 -0.008 0.000 1.008 37 K CA 1.046 57.328 56.287 -0.009 0.000 0.740 37 K CB -3.145 29.350 32.500 -0.007 0.000 1.273 37 K HN 0.388 nan 8.250 nan 0.000 0.477 38 V N -4.111 115.798 119.914 -0.008 0.000 2.380 38 V HA -0.214 3.873 4.120 -0.056 0.000 0.251 38 V C 2.821 178.913 176.094 -0.002 0.000 1.063 38 V CA 2.878 65.175 62.300 -0.005 0.000 1.055 38 V CB -1.464 30.355 31.823 -0.007 0.000 0.657 38 V HN 1.340 nan 8.190 nan 0.000 0.455 39 R N 0.970 121.466 120.500 -0.007 0.000 2.081 39 R HA -0.074 4.233 4.340 -0.056 0.000 0.235 39 R C 1.786 178.081 176.300 -0.009 0.000 1.131 39 R CA 2.089 58.182 56.100 -0.010 0.000 0.960 39 R CB -2.189 28.098 30.300 -0.021 0.000 0.856 39 R HN 0.922 nan 8.270 nan 0.000 0.436 40 D N 0.466 120.861 120.400 -0.009 0.000 2.845 40 D HA 0.363 4.969 4.640 -0.056 0.000 0.235 40 D C 1.148 177.446 176.300 -0.003 0.000 1.158 40 D CA 0.377 54.373 54.000 -0.008 0.000 0.990 40 D CB -0.228 40.566 40.800 -0.009 0.000 1.094 40 D HN 0.649 nan 8.370 nan 0.000 0.486 41 S N -1.765 113.935 115.700 0.001 0.000 2.524 41 S HA 0.039 4.475 4.470 -0.056 0.000 0.222 41 S C 1.677 176.281 174.600 0.007 0.000 1.040 41 S CA -0.109 58.095 58.200 0.007 0.000 0.915 41 S CB 0.067 63.274 63.200 0.013 0.000 0.831 41 S HN 0.400 nan 8.310 nan 0.000 0.492 42 K N 1.630 122.033 120.400 0.004 0.000 2.211 42 K HA -0.051 4.235 4.320 -0.056 0.000 0.204 42 K C 2.533 179.133 176.600 0.001 0.000 1.047 42 K CA 1.568 57.857 56.287 0.003 0.000 0.935 42 K CB -0.416 32.084 32.500 -0.001 0.000 0.728 42 K HN 0.598 nan 8.250 nan 0.000 0.452 43 K N 1.433 121.832 120.400 -0.001 0.000 2.167 43 K HA 0.044 4.330 4.320 -0.056 0.000 0.203 43 K C 1.074 177.673 176.600 -0.001 0.000 1.052 43 K CA 0.679 56.964 56.287 -0.002 0.000 0.956 43 K CB -0.843 31.654 32.500 -0.004 0.000 0.735 43 K HN 0.064 nan 8.250 nan 0.000 0.451 44 L N 2.298 123.522 121.223 0.002 0.000 2.492 44 L HA 0.102 4.408 4.340 -0.056 0.000 0.280 44 L C 1.306 178.177 176.870 0.002 0.000 1.240 44 L CA -0.189 54.653 54.840 0.003 0.000 0.831 44 L CB 0.545 42.608 42.059 0.006 0.000 1.100 44 L HN 0.548 nan 8.230 nan 0.000 0.505 45 T N -1.552 113.002 114.554 0.000 0.000 2.849 45 T HA 0.247 4.564 4.350 -0.056 0.000 0.284 45 T C -1.864 172.834 174.700 -0.004 0.000 1.004 45 T CA -1.727 60.372 62.100 -0.003 0.000 1.021 45 T CB 1.390 70.256 68.868 -0.004 0.000 1.013 45 T HN 0.343 nan 8.240 nan 0.000 0.527 46 P HA -0.061 nan 4.420 nan 0.000 0.215 46 P C 1.870 179.158 177.300 -0.020 0.000 1.157 46 P CA 2.346 65.436 63.100 -0.017 0.000 0.874 46 P CB -0.277 31.409 31.700 -0.023 0.000 0.790 47 K N 0.271 120.662 120.400 -0.017 0.000 2.057 47 K HA -0.131 4.155 4.320 -0.056 0.000 0.206 47 K C 2.228 178.826 176.600 -0.005 0.000 1.050 47 K CA 1.522 57.800 56.287 -0.015 0.000 0.935 47 K CB -1.373 31.119 32.500 -0.012 0.000 0.715 47 K HN 0.067 nan 8.250 nan 0.000 0.439 48 R N -0.556 119.944 120.500 -0.000 0.000 2.115 48 R HA 0.016 4.323 4.340 -0.056 0.000 0.226 48 R C 2.640 178.949 176.300 0.016 0.000 1.100 48 R CA 1.089 57.193 56.100 0.007 0.000 0.980 48 R CB -0.090 30.213 30.300 0.005 0.000 0.875 48 R HN 0.471 nan 8.270 nan 0.000 0.445 49 R N 0.782 121.290 120.500 0.014 0.000 2.075 49 R HA -0.113 4.194 4.340 -0.056 0.000 0.232 49 R C 1.689 178.022 176.300 0.054 0.000 1.126 49 R CA 1.383 57.501 56.100 0.030 0.000 0.963 49 R CB 0.043 30.355 30.300 0.019 0.000 0.858 49 R HN 0.246 nan 8.270 nan 0.000 0.435 50 E N -0.088 120.123 120.200 0.017 0.000 2.265 50 E HA -0.211 4.105 4.350 -0.056 0.000 0.196 50 E C 1.698 178.342 176.600 0.074 0.000 0.996 50 E CA 0.883 57.285 56.400 0.003 0.000 0.832 50 E CB 0.150 29.813 29.700 -0.062 0.000 0.756 50 E HN 0.042 nan 8.360 nan 0.000 0.491 51 K N 1.207 121.639 120.400 0.053 0.000 2.116 51 K HA -0.040 4.247 4.320 -0.056 0.000 0.203 51 K C 1.853 178.493 176.600 0.066 0.000 1.052 51 K CA 0.674 56.992 56.287 0.052 0.000 0.952 51 K CB -0.320 32.196 32.500 0.027 0.000 0.729 51 K HN 0.077 nan 8.250 nan 0.000 0.446 52 L N -0.084 121.179 121.223 0.067 0.000 2.046 52 L HA -0.122 4.185 4.340 -0.056 0.000 0.208 52 L C 2.072 178.983 176.870 0.069 0.000 1.077 52 L CA 1.230 56.101 54.840 0.050 0.000 0.747 52 L CB -0.347 41.738 42.059 0.043 0.000 0.896 52 L HN 0.216 nan 8.230 nan 0.000 0.432 53 F N 1.392 121.311 119.950 -0.052 0.000 2.027 53 F HA -0.356 4.135 4.527 -0.060 0.000 0.297 53 F C 2.359 178.102 175.800 -0.094 0.000 1.129 53 F CA 2.196 60.150 58.000 -0.077 0.000 1.195 53 F CB -0.370 38.589 39.000 -0.069 0.000 0.960 53 F HN 0.178 nan 8.300 nan 0.000 0.485 54 N N 0.548 119.375 118.700 0.211 0.000 2.348 54 N HA -0.163 4.543 4.740 -0.056 0.000 0.185 54 N C 1.629 177.116 175.510 -0.039 0.000 1.019 54 N CA 1.475 54.569 53.050 0.074 0.000 0.880 54 N CB -0.426 38.131 38.487 0.117 0.000 0.965 54 N HN 0.591 nan 8.380 nan 0.000 0.437 55 E N 0.232 120.410 120.200 -0.036 0.000 2.122 55 E HA 0.046 4.362 4.350 -0.056 0.000 0.190 55 E C 1.976 178.518 176.600 -0.096 0.000 0.977 55 E CA 0.216 56.588 56.400 -0.048 0.000 0.820 55 E CB 0.089 29.775 29.700 -0.023 0.000 0.770 55 E HN 0.339 nan 8.360 nan 0.000 0.462 56 I N 1.543 122.021 120.570 -0.152 0.000 2.127 56 I HA -0.311 3.825 4.170 -0.056 0.000 0.241 56 I C 2.480 178.452 176.117 -0.243 0.000 1.075 56 I CA 1.120 62.304 61.300 -0.194 0.000 1.334 56 I CB -0.315 37.527 38.000 -0.263 0.000 1.040 56 I HN 0.090 nan 8.210 nan 0.000 0.405 57 L N 0.428 121.420 121.223 -0.385 0.000 2.021 57 L HA -0.226 4.081 4.340 -0.056 0.000 0.215 57 L C 2.573 179.364 176.870 -0.131 0.000 1.074 57 L CA 1.836 56.442 54.840 -0.391 0.000 0.760 57 L CB -1.463 40.312 42.059 -0.472 0.000 0.889 57 L HN 0.388 nan 8.230 nan 0.000 0.433 58 G N -0.589 108.155 108.800 -0.093 0.000 2.586 58 G HA2 -0.100 3.826 3.960 -0.056 0.000 0.215 58 G HA3 -0.100 3.826 3.960 -0.056 0.000 0.215 58 G C 1.335 176.221 174.900 -0.024 0.000 1.128 58 G CA 1.021 46.101 45.100 -0.033 0.000 0.774 58 G HN 0.431 nan 8.290 nan 0.000 0.543 59 V N -2.850 117.041 119.914 -0.040 0.000 3.556 59 V HA 0.491 4.578 4.120 -0.056 0.000 0.287 59 V C 0.689 176.775 176.094 -0.013 0.000 1.422 59 V CA -0.385 61.901 62.300 -0.023 0.000 1.038 59 V CB -0.157 31.648 31.823 -0.029 0.000 0.850 59 V HN 0.075 nan 8.190 nan 0.000 0.437 60 L N 1.352 122.570 121.223 -0.009 0.000 2.326 60 L HA 0.437 4.743 4.340 -0.056 0.000 0.278 60 L C 1.087 177.988 176.870 0.052 0.000 1.092 60 L CA -0.261 54.593 54.840 0.024 0.000 0.810 60 L CB 1.137 43.220 42.059 0.041 0.000 1.153 60 L HN 0.075 nan 8.230 nan 0.000 0.439 61 D N 0.643 121.063 120.400 0.033 0.000 2.178 61 D HA -0.077 4.530 4.640 -0.056 0.000 0.202 61 D C 0.034 176.342 176.300 0.013 0.000 0.974 61 D CA 1.397 55.406 54.000 0.016 0.000 0.841 61 D CB 0.178 40.978 40.800 0.000 0.000 0.953 61 D HN 0.544 nan 8.370 nan 0.000 0.478 62 D N -2.585 117.837 120.400 0.037 0.000 2.694 62 D HA 0.290 4.896 4.640 -0.056 0.000 0.260 62 D C -1.751 174.599 176.300 0.083 0.000 1.250 62 D CA -0.871 53.119 54.000 -0.017 0.000 0.763 62 D CB 0.777 41.525 40.800 -0.087 0.000 1.311 62 D HN -0.037 nan 8.370 nan 0.000 0.420 63 Y N -1.027 119.235 120.300 -0.063 0.000 2.677 63 Y HA 0.738 5.290 4.550 0.004 0.000 0.334 63 Y C -2.099 173.769 175.900 -0.055 0.000 1.196 63 Y CA -1.011 57.049 58.100 -0.066 0.000 1.059 63 Y CB 0.853 39.259 38.460 -0.089 0.000 1.315 63 Y HN 0.239 nan 8.280 nan 0.000 0.455 64 V N 3.093 123.084 119.914 0.129 0.000 2.888 64 V HA 0.555 4.641 4.120 -0.056 0.000 0.309 64 V C -0.918 175.251 176.094 0.125 0.000 1.114 64 V CA -0.836 61.495 62.300 0.053 0.000 0.940 64 V CB 2.174 33.986 31.823 -0.018 0.000 1.021 64 V HN 0.740 nan 8.190 nan 0.000 0.426 65 I N 4.798 125.442 120.570 0.122 0.000 2.468 65 I HA 0.430 4.566 4.170 -0.056 0.000 0.284 65 I C -0.732 175.419 176.117 0.057 0.000 1.038 65 I CA -0.237 61.126 61.300 0.104 0.000 1.083 65 I CB 1.723 39.825 38.000 0.170 0.000 1.223 65 I HN 0.347 nan 8.210 nan 0.000 0.443 66 L N 6.113 127.346 121.223 0.017 0.000 2.307 66 L HA 0.466 4.773 4.340 -0.056 0.000 0.282 66 L C -0.118 176.763 176.870 0.019 0.000 1.051 66 L CA -0.229 54.615 54.840 0.007 0.000 0.804 66 L CB 1.543 43.587 42.059 -0.025 0.000 1.197 66 L HN 0.601 nan 8.230 nan 0.000 0.431 67 E N 4.607 124.824 120.200 0.029 0.000 2.191 67 E HA 0.405 4.722 4.350 -0.056 0.000 0.263 67 E C -1.525 175.105 176.600 0.050 0.000 0.881 67 E CA -0.640 55.783 56.400 0.037 0.000 0.757 67 E CB 1.370 31.091 29.700 0.034 0.000 1.147 67 E HN 0.479 nan 8.360 nan 0.000 0.414 68 L N 7.041 128.308 121.223 0.073 0.000 2.276 68 L HA 0.467 4.774 4.340 -0.056 0.000 0.286 68 L C -2.105 174.822 176.870 0.096 0.000 1.024 68 L CA -2.072 52.839 54.840 0.119 0.000 0.826 68 L CB 1.044 43.234 42.059 0.218 0.000 1.211 68 L HN 0.367 nan 8.230 nan 0.000 0.422 69 P HA 0.140 nan 4.420 nan 0.000 0.274 69 P C -2.141 175.176 177.300 0.028 0.000 1.231 69 P CA -1.534 61.590 63.100 0.039 0.000 0.790 69 P CB 0.584 32.305 31.700 0.036 0.000 0.951 70 P HA -0.223 nan 4.420 nan 0.000 0.218 70 P C 0.795 178.076 177.300 -0.033 0.000 1.146 70 P CA 1.770 64.848 63.100 -0.038 0.000 0.813 70 P CB -0.314 31.348 31.700 -0.064 0.000 0.778 71 D N -0.636 119.761 120.400 -0.005 0.000 2.183 71 D HA -0.098 4.509 4.640 -0.056 0.000 0.203 71 D C 1.822 178.127 176.300 0.008 0.000 0.969 71 D CA 0.471 54.474 54.000 0.004 0.000 0.842 71 D CB -1.053 39.760 40.800 0.022 0.000 0.957 71 D HN 0.026 nan 8.370 nan 0.000 0.484 72 V N 0.685 120.620 119.914 0.035 0.000 2.346 72 V HA -0.130 3.956 4.120 -0.056 0.000 0.244 72 V C 2.465 178.555 176.094 -0.006 0.000 1.037 72 V CA 1.068 63.418 62.300 0.083 0.000 1.029 72 V CB -0.414 31.513 31.823 0.173 0.000 0.663 72 V HN 0.261 nan 8.190 nan 0.000 0.454 73 I N 1.143 121.654 120.570 -0.098 0.000 2.113 73 I HA -0.131 4.005 4.170 -0.056 0.000 0.238 73 I C 2.245 178.135 176.117 -0.379 0.000 1.070 73 I CA 1.821 62.847 61.300 -0.456 0.000 1.332 73 I CB -0.958 36.885 38.000 -0.261 0.000 1.044 73 I HN 0.415 nan 8.210 nan 0.000 0.402 74 G N -0.285 108.400 108.800 -0.193 0.000 3.262 74 G HA2 0.026 3.952 3.960 -0.056 0.000 0.222 74 G HA3 0.026 3.952 3.960 -0.056 0.000 0.222 74 G C 0.747 175.586 174.900 -0.102 0.000 1.269 74 G CA 0.265 45.281 45.100 -0.141 0.000 1.032 74 G HN 0.347 nan 8.290 nan 0.000 0.502 75 S N -1.490 114.139 115.700 -0.119 0.000 3.067 75 S HA 0.305 4.741 4.470 -0.056 0.000 0.253 75 S C 1.066 175.640 174.600 -0.042 0.000 0.942 75 S CA -0.342 57.826 58.200 -0.054 0.000 1.197 75 S CB 0.396 63.589 63.200 -0.013 0.000 1.143 75 S HN 0.793 nan 8.310 nan 0.000 0.638 76 R N 1.405 121.839 120.500 -0.110 0.000 2.570 76 R HA 0.574 4.880 4.340 -0.056 0.000 0.277 76 R C 0.766 177.069 176.300 0.005 0.000 1.039 76 R CA 0.683 56.759 56.100 -0.040 0.000 1.065 76 R CB -1.113 29.087 30.300 -0.167 0.000 0.964 76 R HN 0.564 nan 8.270 nan 0.000 0.428 77 E N 0.616 120.846 120.200 0.051 0.000 2.463 77 E HA 0.319 4.635 4.350 -0.056 0.000 0.191 77 E C 1.012 177.635 176.600 0.039 0.000 1.083 77 E CA 0.700 57.123 56.400 0.038 0.000 0.872 77 E CB -0.046 29.681 29.700 0.045 0.000 0.966 77 E HN 1.205 nan 8.360 nan 0.000 0.491 78 G N -0.864 107.964 108.800 0.047 0.000 3.107 78 G HA2 0.487 4.413 3.960 -0.056 0.000 0.233 78 G HA3 0.487 4.413 3.960 -0.056 0.000 0.233 78 G C 0.524 175.445 174.900 0.036 0.000 1.168 78 G CA 0.395 45.523 45.100 0.046 0.000 0.801 78 G HN 0.563 nan 8.290 nan 0.000 0.605 79 T N -1.597 112.986 114.554 0.049 0.000 2.810 79 T HA 0.417 4.734 4.350 -0.056 0.000 0.277 79 T C 1.264 176.003 174.700 0.066 0.000 0.973 79 T CA -0.013 62.111 62.100 0.040 0.000 0.949 79 T CB 1.163 70.054 68.868 0.038 0.000 1.075 79 T HN 0.447 nan 8.240 nan 0.000 0.537 80 L N 0.862 122.116 121.223 0.051 0.000 2.102 80 L HA 0.168 4.474 4.340 -0.056 0.000 0.202 80 L C 2.384 179.340 176.870 0.144 0.000 1.076 80 L CA 1.349 56.236 54.840 0.079 0.000 0.761 80 L CB -1.107 40.969 42.059 0.028 0.000 0.921 80 L HN 0.659 nan 8.230 nan 0.000 0.444 81 N N -0.132 118.621 118.700 0.088 0.000 2.104 81 N HA -0.215 4.491 4.740 -0.056 0.000 0.190 81 N C 1.682 177.260 175.510 0.113 0.000 1.024 81 N CA 1.356 54.453 53.050 0.077 0.000 0.853 81 N CB -0.322 38.191 38.487 0.044 0.000 1.008 81 N HN 0.388 nan 8.380 nan 0.000 0.424 82 E N 0.625 120.894 120.200 0.115 0.000 2.085 82 E HA -0.139 4.178 4.350 -0.056 0.000 0.194 82 E C 1.780 178.476 176.600 0.159 0.000 0.994 82 E CA 0.491 56.958 56.400 0.112 0.000 0.801 82 E CB -0.395 29.364 29.700 0.099 0.000 0.743 82 E HN 0.295 nan 8.360 nan 0.000 0.453 83 F N 2.265 122.245 119.950 0.050 0.000 2.095 83 F HA -0.201 4.292 4.527 -0.057 0.000 0.298 83 F C 2.200 178.068 175.800 0.113 0.000 1.104 83 F CA 1.571 59.611 58.000 0.068 0.000 1.232 83 F CB -0.021 39.014 39.000 0.058 0.000 0.987 83 F HN -0.001 nan 8.300 nan 0.000 0.475 84 E N -0.023 120.308 120.200 0.219 0.000 2.017 84 E HA -0.198 4.118 4.350 -0.056 0.000 0.193 84 E C 2.389 179.090 176.600 0.169 0.000 0.997 84 E CA 1.859 58.375 56.400 0.193 0.000 0.804 84 E CB -0.930 28.823 29.700 0.087 0.000 0.757 84 E HN 0.299 nan 8.360 nan 0.000 0.448 85 V N 1.967 121.939 119.914 0.096 0.000 2.278 85 V HA -0.298 3.789 4.120 -0.056 0.000 0.251 85 V C 2.251 178.372 176.094 0.046 0.000 1.062 85 V CA 2.132 64.460 62.300 0.047 0.000 1.038 85 V CB -0.645 31.172 31.823 -0.009 0.000 0.646 85 V HN 0.266 nan 8.190 nan 0.000 0.447 86 E N -0.027 120.180 120.200 0.012 0.000 2.077 86 E HA -0.186 4.130 4.350 -0.056 0.000 0.193 86 E C 2.131 178.711 176.600 -0.033 0.000 0.989 86 E CA 1.243 57.626 56.400 -0.028 0.000 0.800 86 E CB -0.201 29.463 29.700 -0.060 0.000 0.746 86 E HN 0.629 nan 8.360 nan 0.000 0.452 87 N N 0.006 118.668 118.700 -0.063 0.000 2.300 87 N HA -0.077 4.630 4.740 -0.056 0.000 0.179 87 N C 1.586 177.147 175.510 0.085 0.000 1.016 87 N CA 0.656 53.669 53.050 -0.062 0.000 0.876 87 N CB -0.125 38.237 38.487 -0.208 0.000 0.979 87 N HN 0.076 nan 8.380 nan 0.000 0.432 88 F N 1.777 121.717 119.950 -0.017 0.000 2.216 88 F HA -0.034 4.463 4.527 -0.050 0.000 0.300 88 F C 2.385 178.191 175.800 0.010 0.000 1.085 88 F CA 0.681 58.706 58.000 0.042 0.000 1.326 88 F CB -0.447 38.632 39.000 0.131 0.000 1.027 88 F HN 0.007 nan 8.300 nan 0.000 0.497 89 A N -0.386 122.526 122.820 0.152 0.000 1.898 89 A HA -0.158 4.129 4.320 -0.056 0.000 0.214 89 A C 2.253 179.871 177.584 0.057 0.000 1.183 89 A CA 1.449 53.525 52.037 0.065 0.000 0.622 89 A CB -0.641 18.360 19.000 0.001 0.000 0.824 89 A HN 0.319 nan 8.150 nan 0.000 0.444 90 K N 0.087 120.504 120.400 0.028 0.000 2.063 90 K HA -0.124 4.162 4.320 -0.056 0.000 0.208 90 K C 2.086 178.695 176.600 0.016 0.000 1.048 90 K CA 1.433 57.728 56.287 0.013 0.000 0.928 90 K CB -0.384 32.105 32.500 -0.018 0.000 0.713 90 K HN 0.312 nan 8.250 nan 0.000 0.442 91 A N 1.448 124.269 122.820 0.002 0.000 1.883 91 A HA -0.140 4.146 4.320 -0.056 0.000 0.217 91 A C 2.160 179.752 177.584 0.014 0.000 1.186 91 A CA 1.589 53.616 52.037 -0.016 0.000 0.624 91 A CB -0.641 18.317 19.000 -0.069 0.000 0.822 91 A HN 0.355 nan 8.150 nan 0.000 0.444 92 L N -0.417 120.847 121.223 0.068 0.000 2.109 92 L HA -0.122 4.184 4.340 -0.056 0.000 0.207 92 L C 1.679 178.647 176.870 0.164 0.000 1.086 92 L CA 0.909 55.833 54.840 0.140 0.000 0.760 92 L CB -0.571 41.643 42.059 0.259 0.000 0.910 92 L HN 0.330 nan 8.230 nan 0.000 0.437 93 N N -0.556 118.262 118.700 0.197 0.000 2.571 93 N HA -0.071 4.635 4.740 -0.056 0.000 0.189 93 N C 1.533 177.057 175.510 0.024 0.000 1.154 93 N CA 0.648 53.803 53.050 0.176 0.000 0.907 93 N CB 0.159 38.741 38.487 0.158 0.000 0.977 93 N HN 0.205 nan 8.380 nan 0.000 0.449 94 S N -0.031 115.664 115.700 -0.008 0.000 2.511 94 S HA 0.233 4.670 4.470 -0.056 0.000 0.214 94 S C 0.756 175.303 174.600 -0.087 0.000 0.997 94 S CA -0.339 57.834 58.200 -0.044 0.000 0.908 94 S CB 0.615 63.794 63.200 -0.035 0.000 0.803 94 S HN 0.195 nan 8.310 nan 0.000 0.504 95 L N 2.604 123.761 121.223 -0.110 0.000 2.477 95 L HA 0.142 4.449 4.340 -0.056 0.000 0.272 95 L C 1.313 178.076 176.870 -0.178 0.000 1.157 95 L CA -0.078 54.674 54.840 -0.146 0.000 0.889 95 L CB 0.468 42.434 42.059 -0.155 0.000 1.158 95 L HN 0.082 nan 8.230 nan 0.000 0.473 96 K N 2.146 122.453 120.400 -0.154 0.000 2.147 96 K HA -0.029 4.257 4.320 -0.056 0.000 0.205 96 K C 0.167 176.676 176.600 -0.152 0.000 1.049 96 K CA 0.789 56.991 56.287 -0.141 0.000 0.936 96 K CB 0.131 32.558 32.500 -0.122 0.000 0.722 96 K HN 0.359 nan 8.250 nan 0.000 0.446 97 V N 3.172 122.995 119.914 -0.151 0.000 2.333 97 V HA 0.107 4.193 4.120 -0.056 0.000 0.274 97 V C -0.218 175.756 176.094 -0.200 0.000 1.028 97 V CA -0.787 61.429 62.300 -0.141 0.000 0.851 97 V CB 1.182 32.950 31.823 -0.093 0.000 1.000 97 V HN 0.066 nan 8.190 nan 0.000 0.456 98 K N 7.150 127.396 120.400 -0.257 0.000 2.276 98 K HA 0.426 4.712 4.320 -0.056 0.000 0.283 98 K C -2.294 174.190 176.600 -0.193 0.000 1.044 98 K CA -1.851 54.191 56.287 -0.408 0.000 0.944 98 K CB 1.429 33.617 32.500 -0.519 0.000 1.012 98 K HN 0.398 nan 8.250 nan 0.000 0.472 99 P HA 0.311 nan 4.420 nan 0.000 0.280 99 P C -0.613 176.738 177.300 0.085 0.000 1.272 99 P CA -0.361 62.749 63.100 0.016 0.000 0.819 99 P CB 1.081 32.811 31.700 0.050 0.000 1.122 100 D N -1.097 119.336 120.400 0.055 0.000 2.422 100 D HA 0.103 4.710 4.640 -0.056 0.000 0.218 100 D C -0.111 176.193 176.300 0.006 0.000 1.047 100 D CA 0.688 54.716 54.000 0.047 0.000 0.885 100 D CB 0.381 41.198 40.800 0.027 0.000 1.035 100 D HN 0.041 nan 8.370 nan 0.000 0.502 101 V N 1.462 121.363 119.914 -0.022 0.000 2.656 101 V HA 0.460 4.546 4.120 -0.056 0.000 0.307 101 V C -0.677 175.318 176.094 -0.165 0.000 1.051 101 V CA -0.816 61.397 62.300 -0.145 0.000 0.893 101 V CB 2.463 34.177 31.823 -0.182 0.000 0.999 101 V HN -0.041 nan 8.190 nan 0.000 0.426 102 I N 4.049 124.455 120.570 -0.273 0.000 2.447 102 I HA 0.447 4.583 4.170 -0.056 0.000 0.287 102 I C -1.414 174.498 176.117 -0.341 0.000 1.023 102 I CA -0.528 60.670 61.300 -0.171 0.000 1.083 102 I CB 1.758 39.734 38.000 -0.040 0.000 1.245 102 I HN 0.520 nan 8.210 nan 0.000 0.434 103 Y N 5.138 125.365 120.300 -0.121 0.000 2.353 103 Y HA 0.684 5.201 4.550 -0.055 0.000 0.340 103 Y C 0.478 176.331 175.900 -0.077 0.000 0.972 103 Y CA -0.529 57.399 58.100 -0.286 0.000 1.157 103 Y CB 1.502 39.607 38.460 -0.592 0.000 1.157 103 Y HN 0.599 nan 8.280 nan 0.000 0.495 104 A N 2.010 124.917 122.820 0.145 0.000 2.380 104 A HA 0.513 4.799 4.320 -0.056 0.000 0.315 104 A C -1.273 176.507 177.584 0.326 0.000 1.101 104 A CA -0.838 51.395 52.037 0.327 0.000 0.771 104 A CB 1.061 20.366 19.000 0.508 0.000 1.287 104 A HN 0.610 nan 8.150 nan 0.000 0.436 105 D N 1.646 122.241 120.400 0.325 0.000 2.365 105 D HA 0.469 5.075 4.640 -0.056 0.000 0.237 105 D C 0.441 176.678 176.300 -0.105 0.000 1.190 105 D CA 0.243 54.352 54.000 0.182 0.000 0.867 105 D CB 0.885 41.801 40.800 0.194 0.000 1.050 105 D HN 0.716 nan 8.370 nan 0.000 0.491 106 A N 3.775 126.484 122.820 -0.185 0.000 2.526 106 A HA 0.377 4.663 4.320 -0.056 0.000 0.267 106 A C 1.618 178.891 177.584 -0.518 0.000 1.095 106 A CA 0.423 52.060 52.037 -0.666 0.000 0.775 106 A CB -0.022 18.860 19.000 -0.196 0.000 1.036 106 A HN 0.741 nan 8.150 nan 0.000 0.510 107 A N 2.730 124.974 122.820 -0.961 0.000 2.093 107 A HA -0.000 4.286 4.320 -0.056 0.000 0.222 107 A C 0.884 178.359 177.584 -0.181 0.000 1.162 107 A CA 1.876 53.645 52.037 -0.445 0.000 0.655 107 A CB -0.466 18.249 19.000 -0.474 0.000 0.805 107 A HN 1.027 nan 8.150 nan 0.000 0.461 108 D N -3.343 116.858 120.400 -0.332 0.000 2.639 108 D HA 0.337 4.944 4.640 -0.056 0.000 0.271 108 D C -0.513 175.207 176.300 -0.967 0.000 1.254 108 D CA -0.499 53.169 54.000 -0.554 0.000 0.810 108 D CB 0.612 41.251 40.800 -0.270 0.000 1.351 108 D HN -0.018 nan 8.370 nan 0.000 0.427 109 V N 0.514 119.718 119.914 -1.183 0.000 3.388 109 V HA 0.097 4.183 4.120 -0.056 0.000 0.301 109 V C 0.829 176.760 176.094 -0.270 0.000 1.160 109 V CA 1.387 63.319 62.300 -0.612 0.000 1.277 109 V CB -0.261 31.395 31.823 -0.278 0.000 1.018 109 V HN 1.033 nan 8.190 nan 0.000 0.504 110 D N 0.725 121.055 120.400 -0.117 0.000 2.800 110 D HA -0.158 4.448 4.640 -0.056 0.000 0.248 110 D C 1.286 177.587 176.300 0.002 0.000 1.091 110 D CA 0.970 54.946 54.000 -0.040 0.000 0.746 110 D CB -0.508 40.267 40.800 -0.040 0.000 1.062 110 D HN 0.974 nan 8.370 nan 0.000 0.431 111 E N -0.689 119.530 120.200 0.033 0.000 2.401 111 E HA -0.165 4.151 4.350 -0.056 0.000 0.199 111 E C 1.659 178.346 176.600 0.144 0.000 1.023 111 E CA 1.441 57.911 56.400 0.117 0.000 0.859 111 E CB -0.274 29.507 29.700 0.135 0.000 0.780 111 E HN 0.694 nan 8.360 nan 0.000 0.523 112 E N 1.765 122.013 120.200 0.079 0.000 2.051 112 E HA -0.070 4.246 4.350 -0.056 0.000 0.189 112 E C 2.301 178.920 176.600 0.032 0.000 0.979 112 E CA 1.557 57.986 56.400 0.048 0.000 0.803 112 E CB -1.038 28.679 29.700 0.027 0.000 0.761 112 E HN 0.509 nan 8.360 nan 0.000 0.451 113 R N -0.242 120.280 120.500 0.037 0.000 2.120 113 R HA 0.074 4.380 4.340 -0.056 0.000 0.234 113 R C 2.199 178.518 176.300 0.033 0.000 1.123 113 R CA 1.663 57.775 56.100 0.020 0.000 0.975 113 R CB -1.392 28.919 30.300 0.019 0.000 0.866 113 R HN 0.610 nan 8.270 nan 0.000 0.446 114 F N 1.166 121.075 119.950 -0.068 0.000 2.163 114 F HA 0.176 4.668 4.527 -0.058 0.000 0.297 114 F C 2.609 178.363 175.800 -0.077 0.000 1.094 114 F CA 0.883 58.830 58.000 -0.087 0.000 1.290 114 F CB -0.409 38.530 39.000 -0.102 0.000 1.017 114 F HN 0.290 nan 8.300 nan 0.000 0.483 115 A N 0.543 123.297 122.820 -0.109 0.000 2.015 115 A HA -0.102 4.184 4.320 -0.056 0.000 0.219 115 A C 2.313 179.763 177.584 -0.224 0.000 1.163 115 A CA 1.339 53.254 52.037 -0.203 0.000 0.646 115 A CB -0.553 18.420 19.000 -0.045 0.000 0.806 115 A HN 0.468 nan 8.150 nan 0.000 0.448 116 R N -1.187 119.215 120.500 -0.163 0.000 2.075 116 R HA -0.012 4.294 4.340 -0.056 0.000 0.220 116 R C 2.127 178.324 176.300 -0.171 0.000 1.118 116 R CA 1.079 57.096 56.100 -0.139 0.000 0.986 116 R CB -0.308 29.942 30.300 -0.083 0.000 0.884 116 R HN 0.456 nan 8.270 nan 0.000 0.439 117 E N 1.204 121.297 120.200 -0.180 0.000 2.097 117 E HA -0.206 4.110 4.350 -0.056 0.000 0.196 117 E C 1.724 178.185 176.600 -0.232 0.000 1.000 117 E CA 1.062 57.359 56.400 -0.172 0.000 0.804 117 E CB -0.117 29.498 29.700 -0.141 0.000 0.740 117 E HN 0.064 nan 8.360 nan 0.000 0.454 118 L N -0.572 120.424 121.223 -0.378 0.000 2.072 118 L HA 0.111 4.418 4.340 -0.056 0.000 0.205 118 L C 2.085 178.795 176.870 -0.267 0.000 1.079 118 L CA 2.074 56.695 54.840 -0.365 0.000 0.752 118 L CB -1.030 40.687 42.059 -0.570 0.000 0.906 118 L HN 0.208 nan 8.230 nan 0.000 0.436 119 G N 0.077 108.720 108.800 -0.262 0.000 2.514 119 G HA2 -0.380 3.546 3.960 -0.056 0.000 0.217 119 G HA3 -0.380 3.546 3.960 -0.056 0.000 0.217 119 G C 1.243 176.019 174.900 -0.206 0.000 1.198 119 G CA 1.017 45.978 45.100 -0.232 0.000 0.780 119 G HN 0.662 nan 8.290 nan 0.000 0.565 120 E N -0.092 120.011 120.200 -0.162 0.000 2.455 120 E HA -0.058 4.258 4.350 -0.056 0.000 0.202 120 E C 2.162 178.688 176.600 -0.123 0.000 1.045 120 E CA 0.788 57.111 56.400 -0.128 0.000 0.872 120 E CB -0.135 29.506 29.700 -0.098 0.000 0.792 120 E HN 0.447 nan 8.360 nan 0.000 0.542 121 R N 0.016 120.430 120.500 -0.143 0.000 2.362 121 R HA 0.327 4.633 4.340 -0.056 0.000 0.227 121 R C -0.290 175.929 176.300 -0.135 0.000 0.905 121 R CA -0.251 55.780 56.100 -0.115 0.000 1.067 121 R CB 0.333 30.573 30.300 -0.099 0.000 1.078 121 R HN 0.166 nan 8.270 nan 0.000 0.516 122 L N 1.611 122.699 121.223 -0.225 0.000 2.292 122 L HA 0.193 4.499 4.340 -0.056 0.000 0.284 122 L C 0.915 177.627 176.870 -0.264 0.000 1.065 122 L CA -0.184 54.439 54.840 -0.361 0.000 0.806 122 L CB 1.383 42.997 42.059 -0.741 0.000 1.175 122 L HN 0.300 nan 8.230 nan 0.000 0.431 123 N N 2.874 121.527 118.700 -0.079 0.000 2.362 123 N HA 0.072 4.778 4.740 -0.056 0.000 0.204 123 N C -0.378 175.219 175.510 0.145 0.000 1.166 123 N CA -0.252 52.823 53.050 0.042 0.000 0.831 123 N CB 0.219 38.765 38.487 0.099 0.000 1.008 123 N HN 0.438 nan 8.380 nan 0.000 0.472 124 F N -1.824 118.106 119.950 -0.033 0.000 2.685 124 F HA 0.502 4.995 4.527 -0.057 0.000 0.315 124 F C -0.784 174.994 175.800 -0.037 0.000 1.126 124 F CA -1.628 56.353 58.000 -0.032 0.000 0.950 124 F CB 1.094 40.075 39.000 -0.031 0.000 1.360 124 F HN -0.220 nan 8.300 nan 0.000 0.469 125 E N 1.303 121.569 120.200 0.108 0.000 2.229 125 E HA 0.646 4.963 4.350 -0.056 0.000 0.283 125 E C -1.059 175.581 176.600 0.067 0.000 1.030 125 E CA -0.492 55.912 56.400 0.007 0.000 0.836 125 E CB 1.023 30.744 29.700 0.035 0.000 1.068 125 E HN 1.074 nan 8.360 nan 0.000 0.401 126 A N 4.288 127.069 122.820 -0.064 0.000 2.586 126 A HA 0.258 4.544 4.320 -0.056 0.000 0.296 126 A C -1.222 176.302 177.584 -0.101 0.000 1.040 126 A CA -0.795 51.230 52.037 -0.021 0.000 0.701 126 A CB 1.261 20.320 19.000 0.098 0.000 1.277 126 A HN 0.667 nan 8.150 nan 0.000 0.413 127 E N 0.330 120.476 120.200 -0.090 0.000 2.242 127 E HA 0.597 4.913 4.350 -0.056 0.000 0.275 127 E C -0.993 175.505 176.600 -0.172 0.000 1.002 127 E CA -0.526 55.798 56.400 -0.125 0.000 0.841 127 E CB 1.831 31.464 29.700 -0.111 0.000 1.109 127 E HN 0.463 nan 8.360 nan 0.000 0.394 128 V N 2.827 122.636 119.914 -0.176 0.000 2.628 128 V HA 0.331 4.417 4.120 -0.056 0.000 0.306 128 V C -0.416 175.560 176.094 -0.196 0.000 1.045 128 V CA -0.774 61.410 62.300 -0.194 0.000 0.905 128 V CB 1.944 33.667 31.823 -0.167 0.000 0.997 128 V HN 0.397 nan 8.190 nan 0.000 0.436 129 V N 3.667 123.425 119.914 -0.259 0.000 2.340 129 V HA 0.702 4.788 4.120 -0.056 0.000 0.277 129 V C 0.274 176.335 176.094 -0.054 0.000 1.017 129 V CA -0.450 61.727 62.300 -0.204 0.000 0.820 129 V CB 1.286 32.844 31.823 -0.441 0.000 1.028 129 V HN 0.994 nan 8.190 nan 0.000 0.436 130 A N 4.659 127.537 122.820 0.096 0.000 2.303 130 A HA 0.929 5.215 4.320 -0.056 0.000 0.317 130 A C -0.263 177.473 177.584 0.254 0.000 1.149 130 A CA -0.571 51.610 52.037 0.240 0.000 0.822 130 A CB 1.401 20.648 19.000 0.412 0.000 1.131 130 A HN 0.489 nan 8.150 nan 0.000 0.493 131 K N 1.214 121.784 120.400 0.284 0.000 2.553 131 K HA 0.174 4.461 4.320 -0.056 0.000 0.250 131 K C -1.466 175.265 176.600 0.218 0.000 0.953 131 K CA -0.395 56.065 56.287 0.289 0.000 0.800 131 K CB 1.262 34.041 32.500 0.466 0.000 1.243 131 K HN 1.039 nan 8.250 nan 0.000 0.435 132 H N 4.048 123.146 119.070 0.047 0.000 2.899 132 H HA 0.063 4.586 4.556 -0.055 0.000 0.303 132 H C -0.428 174.905 175.328 0.009 0.000 1.042 132 H CA 0.695 56.734 56.048 -0.015 0.000 1.479 132 H CB 0.378 30.124 29.762 -0.027 0.000 1.493 132 H HN 0.533 nan 8.280 nan 0.000 0.534 133 K N 2.767 123.043 120.400 -0.208 0.000 3.974 133 K HA -0.175 4.111 4.320 -0.056 0.000 0.280 133 K C -0.324 176.240 176.600 -0.060 0.000 0.949 133 K CA 0.312 56.476 56.287 -0.204 0.000 0.817 133 K CB -1.200 31.082 32.500 -0.363 0.000 1.535 133 K HN 0.684 nan 8.250 nan 0.000 0.444 134 A N 2.245 125.087 122.820 0.037 0.000 3.030 134 A HA 0.027 4.314 4.320 -0.056 0.000 0.273 134 A C 0.196 177.784 177.584 0.006 0.000 1.841 134 A CA -0.065 52.013 52.037 0.068 0.000 1.479 134 A CB -0.169 18.992 19.000 0.268 0.000 1.048 134 A HN 0.430 nan 8.150 nan 0.000 0.612 135 D N 2.471 122.845 120.400 -0.043 0.000 2.483 135 D HA 0.028 4.634 4.640 -0.056 0.000 0.261 135 D C 0.100 176.364 176.300 -0.059 0.000 1.318 135 D CA 0.914 54.886 54.000 -0.047 0.000 1.201 135 D CB -0.398 40.367 40.800 -0.058 0.000 1.127 135 D HN 0.543 nan 8.370 nan 0.000 0.519 136 D N 1.558 121.938 120.400 -0.033 0.000 3.039 136 D HA -0.293 4.314 4.640 -0.056 0.000 0.222 136 D C 1.351 177.592 176.300 -0.098 0.000 1.179 136 D CA 0.545 54.520 54.000 -0.041 0.000 0.880 136 D CB -1.230 39.547 40.800 -0.039 0.000 1.115 136 D HN 0.484 nan 8.370 nan 0.000 0.416 137 I N -0.662 119.799 120.570 -0.182 0.000 2.202 137 I HA -0.073 4.063 4.170 -0.056 0.000 0.242 137 I C 0.535 176.377 176.117 -0.459 0.000 1.091 137 I CA 1.392 62.460 61.300 -0.386 0.000 1.368 137 I CB 0.097 37.743 38.000 -0.590 0.000 1.058 137 I HN -0.020 nan 8.210 nan 0.000 0.410 138 F N 1.307 121.225 119.950 -0.053 0.000 2.385 138 F HA 0.371 4.861 4.527 -0.063 0.000 0.360 138 F C -1.549 174.197 175.800 -0.090 0.000 1.122 138 F CA -1.970 55.957 58.000 -0.122 0.000 1.090 138 F CB 0.668 39.590 39.000 -0.131 0.000 1.150 138 F HN -0.105 nan 8.300 nan 0.000 0.472 139 P HA -0.181 nan 4.420 nan 0.000 0.218 139 P C 1.863 179.183 177.300 0.033 0.000 1.148 139 P CA 0.815 63.928 63.100 0.022 0.000 0.822 139 P CB 0.336 32.032 31.700 -0.006 0.000 0.784 140 V N -0.471 119.463 119.914 0.032 0.000 2.427 140 V HA -0.161 3.926 4.120 -0.056 0.000 0.248 140 V C 2.054 178.194 176.094 0.077 0.000 1.051 140 V CA 1.721 64.046 62.300 0.041 0.000 1.048 140 V CB -0.702 31.143 31.823 0.038 0.000 0.666 140 V HN -0.083 nan 8.190 nan 0.000 0.456 141 V N -0.242 119.751 119.914 0.131 0.000 2.548 141 V HA -0.139 3.947 4.120 -0.056 0.000 0.249 141 V C 2.583 178.740 176.094 0.104 0.000 1.055 141 V CA 1.927 64.318 62.300 0.151 0.000 1.065 141 V CB -0.415 31.557 31.823 0.249 0.000 0.681 141 V HN 0.593 nan 8.190 nan 0.000 0.462 142 S N 1.030 116.780 115.700 0.084 0.000 2.359 142 S HA -0.198 4.239 4.470 -0.056 0.000 0.224 142 S C 2.266 176.884 174.600 0.030 0.000 1.035 142 S CA 1.511 59.741 58.200 0.049 0.000 1.018 142 S CB -0.535 62.683 63.200 0.030 0.000 0.876 142 S HN 0.651 nan 8.310 nan 0.000 0.448 143 A N 1.378 124.207 122.820 0.015 0.000 1.972 143 A HA 0.133 4.419 4.320 -0.056 0.000 0.219 143 A C 2.291 179.859 177.584 -0.026 0.000 1.169 143 A CA 1.630 53.656 52.037 -0.019 0.000 0.635 143 A CB -0.874 18.104 19.000 -0.036 0.000 0.810 143 A HN 0.525 nan 8.150 nan 0.000 0.446 144 A N -0.600 122.223 122.820 0.005 0.000 1.968 144 A HA 0.009 4.295 4.320 -0.056 0.000 0.217 144 A C 2.430 180.028 177.584 0.023 0.000 1.169 144 A CA 1.847 53.887 52.037 0.005 0.000 0.638 144 A CB -0.728 18.288 19.000 0.026 0.000 0.812 144 A HN 0.710 nan 8.150 nan 0.000 0.446 145 S N -0.219 115.506 115.700 0.041 0.000 2.383 145 S HA -0.109 4.327 4.470 -0.056 0.000 0.227 145 S C 1.915 176.549 174.600 0.055 0.000 1.026 145 S CA 1.262 59.493 58.200 0.052 0.000 0.981 145 S CB -0.419 62.815 63.200 0.056 0.000 0.818 145 S HN 0.333 nan 8.310 nan 0.000 0.472 146 I N 2.291 122.892 120.570 0.051 0.000 2.113 146 I HA -0.137 3.999 4.170 -0.056 0.000 0.238 146 I C 2.476 178.692 176.117 0.165 0.000 1.070 146 I CA 1.308 62.658 61.300 0.084 0.000 1.332 146 I CB -1.568 36.468 38.000 0.061 0.000 1.044 146 I HN 0.386 nan 8.210 nan 0.000 0.402 147 L N 0.632 121.937 121.223 0.136 0.000 2.042 147 L HA -0.202 4.104 4.340 -0.056 0.000 0.210 147 L C 2.815 179.829 176.870 0.239 0.000 1.076 147 L CA 1.620 56.632 54.840 0.286 0.000 0.749 147 L CB -1.072 40.966 42.059 -0.035 0.000 0.893 147 L HN 0.203 nan 8.230 nan 0.000 0.432 148 A N 0.225 123.112 122.820 0.111 0.000 1.933 148 A HA -0.228 4.058 4.320 -0.056 0.000 0.218 148 A C 2.474 180.096 177.584 0.064 0.000 1.175 148 A CA 1.893 53.975 52.037 0.075 0.000 0.628 148 A CB -0.416 18.607 19.000 0.039 0.000 0.814 148 A HN 0.364 nan 8.150 nan 0.000 0.444 149 K N -0.228 120.212 120.400 0.066 0.000 2.062 149 K HA -0.055 4.231 4.320 -0.056 0.000 0.205 149 K C 1.820 178.427 176.600 0.013 0.000 1.051 149 K CA 1.432 57.743 56.287 0.040 0.000 0.941 149 K CB -0.232 32.293 32.500 0.043 0.000 0.719 149 K HN 0.218 nan 8.250 nan 0.000 0.440 150 V N 1.305 121.232 119.914 0.021 0.000 2.295 150 V HA -0.252 3.834 4.120 -0.056 0.000 0.246 150 V C 2.202 178.211 176.094 -0.141 0.000 1.049 150 V CA 2.355 64.598 62.300 -0.095 0.000 1.024 150 V CB -0.736 30.941 31.823 -0.243 0.000 0.648 150 V HN 0.469 nan 8.190 nan 0.000 0.447 151 T N -0.603 113.899 114.554 -0.086 0.000 2.759 151 T HA -0.239 4.078 4.350 -0.056 0.000 0.269 151 T C 2.101 176.773 174.700 -0.047 0.000 1.042 151 T CA 1.492 63.552 62.100 -0.066 0.000 1.140 151 T CB -0.260 68.623 68.868 0.026 0.000 0.864 151 T HN 0.281 nan 8.240 nan 0.000 0.455 152 R N 0.784 121.268 120.500 -0.027 0.000 2.062 152 R HA -0.092 4.214 4.340 -0.056 0.000 0.229 152 R C 1.993 178.265 176.300 -0.045 0.000 1.128 152 R CA 1.426 57.509 56.100 -0.028 0.000 0.960 152 R CB -0.435 29.856 30.300 -0.015 0.000 0.855 152 R HN 0.365 nan 8.270 nan 0.000 0.432 153 D N 0.231 120.602 120.400 -0.049 0.000 2.116 153 D HA -0.178 4.428 4.640 -0.056 0.000 0.193 153 D C 2.058 178.320 176.300 -0.063 0.000 0.998 153 D CA 1.242 55.210 54.000 -0.054 0.000 0.836 153 D CB -0.211 40.557 40.800 -0.053 0.000 0.951 153 D HN 0.218 nan 8.370 nan 0.000 0.449 154 R N 0.533 120.985 120.500 -0.079 0.000 2.091 154 R HA -0.050 4.257 4.340 -0.056 0.000 0.238 154 R C 2.277 178.544 176.300 -0.055 0.000 1.136 154 R CA 1.303 57.356 56.100 -0.078 0.000 0.959 154 R CB -0.250 29.987 30.300 -0.105 0.000 0.856 154 R HN 0.117 nan 8.270 nan 0.000 0.437 155 A N 0.332 123.122 122.820 -0.050 0.000 2.014 155 A HA -0.058 4.228 4.320 -0.056 0.000 0.218 155 A C 2.231 179.788 177.584 -0.045 0.000 1.163 155 A CA 1.058 53.072 52.037 -0.038 0.000 0.652 155 A CB -0.098 18.883 19.000 -0.033 0.000 0.808 155 A HN 0.113 nan 8.150 nan 0.000 0.449 156 V N -0.587 119.293 119.914 -0.057 0.000 2.446 156 V HA -0.108 3.978 4.120 -0.056 0.000 0.244 156 V C 2.334 178.392 176.094 -0.060 0.000 1.039 156 V CA 1.853 64.109 62.300 -0.072 0.000 1.045 156 V CB -0.668 31.107 31.823 -0.080 0.000 0.681 156 V HN 0.469 nan 8.190 nan 0.000 0.459 157 E N 0.903 121.074 120.200 -0.049 0.000 2.267 157 E HA -0.161 4.156 4.350 -0.056 0.000 0.197 157 E C 2.236 178.821 176.600 -0.025 0.000 0.998 157 E CA 1.602 57.978 56.400 -0.039 0.000 0.830 157 E CB -0.295 29.381 29.700 -0.039 0.000 0.751 157 E HN 0.668 nan 8.360 nan 0.000 0.491 158 K N 0.067 120.455 120.400 -0.020 0.000 2.262 158 K HA 0.114 4.400 4.320 -0.056 0.000 0.200 158 K C 1.911 178.530 176.600 0.032 0.000 1.049 158 K CA 0.744 57.032 56.287 0.002 0.000 0.979 158 K CB -0.589 31.912 32.500 0.001 0.000 0.773 158 K HN 0.136 nan 8.250 nan 0.000 0.474 159 L N 0.303 121.535 121.223 0.015 0.000 2.291 159 L HA -0.074 4.233 4.340 -0.056 0.000 0.214 159 L C 2.455 179.372 176.870 0.077 0.000 1.120 159 L CA 1.089 55.959 54.840 0.049 0.000 0.799 159 L CB -0.012 41.990 42.059 -0.095 0.000 0.925 159 L HN 0.323 nan 8.230 nan 0.000 0.446 160 K N 0.157 120.559 120.400 0.003 0.000 2.116 160 K HA -0.107 4.179 4.320 -0.056 0.000 0.203 160 K C 1.794 178.413 176.600 0.031 0.000 1.052 160 K CA 0.995 57.276 56.287 -0.010 0.000 0.952 160 K CB 0.014 32.493 32.500 -0.036 0.000 0.729 160 K HN 0.379 nan 8.250 nan 0.000 0.446 161 E N 0.730 120.948 120.200 0.031 0.000 2.268 161 E HA -0.189 4.127 4.350 -0.056 0.000 0.195 161 E C 1.682 178.296 176.600 0.024 0.000 0.995 161 E CA 0.801 57.215 56.400 0.023 0.000 0.836 161 E CB 0.139 29.847 29.700 0.012 0.000 0.763 161 E HN 0.372 nan 8.360 nan 0.000 0.491 162 E N -0.725 119.509 120.200 0.058 0.000 2.431 162 E HA -0.020 4.296 4.350 -0.056 0.000 0.200 162 E C 0.622 177.099 176.600 -0.205 0.000 0.995 162 E CA 0.207 56.574 56.400 -0.055 0.000 0.915 162 E CB 0.429 30.100 29.700 -0.047 0.000 0.930 162 E HN 0.231 nan 8.360 nan 0.000 0.496 163 Y N -1.116 119.191 120.300 0.012 0.000 2.441 163 Y HA 0.352 4.868 4.550 -0.057 0.000 0.266 163 Y C 1.076 176.983 175.900 0.011 0.000 1.093 163 Y CA 0.240 58.374 58.100 0.057 0.000 1.246 163 Y CB 1.496 39.941 38.460 -0.024 0.000 1.262 163 Y HN 0.179 nan 8.280 nan 0.000 0.518 164 G N 1.037 109.895 108.800 0.098 0.000 2.488 164 G HA2 -0.327 3.599 3.960 -0.056 0.000 0.237 164 G HA3 -0.327 3.599 3.960 -0.056 0.000 0.237 164 G C -0.476 174.392 174.900 -0.053 0.000 1.209 164 G CA -0.250 44.871 45.100 0.036 0.000 0.929 164 G HN 0.138 nan 8.290 nan 0.000 0.578 165 E N 1.740 121.923 120.200 -0.029 0.000 2.037 165 E HA 0.318 4.634 4.350 -0.056 0.000 0.253 165 E C 1.644 178.121 176.600 -0.206 0.000 1.265 165 E CA 0.700 57.061 56.400 -0.065 0.000 0.972 165 E CB -0.671 29.038 29.700 0.015 0.000 1.054 165 E HN 0.834 nan 8.360 nan 0.000 0.432 166 I N 1.327 121.669 120.570 -0.380 0.000 3.883 166 I HA 0.437 4.574 4.170 -0.056 0.000 0.326 166 I C 1.063 177.009 176.117 -0.284 0.000 1.283 166 I CA -0.008 60.862 61.300 -0.716 0.000 1.161 166 I CB -0.339 37.143 38.000 -0.862 0.000 1.012 166 I HN 0.525 nan 8.210 nan 0.000 0.421 167 G N 2.408 111.128 108.800 -0.133 0.000 2.693 167 G HA2 -0.319 3.607 3.960 -0.056 0.000 0.226 167 G HA3 -0.319 3.607 3.960 -0.056 0.000 0.226 167 G C 0.530 175.409 174.900 -0.034 0.000 1.354 167 G CA 0.227 45.304 45.100 -0.039 0.000 0.873 167 G HN 0.637 nan 8.290 nan 0.000 0.562 168 S N -0.496 115.224 115.700 0.034 0.000 2.515 168 S HA 0.353 4.790 4.470 -0.056 0.000 0.231 168 S C 2.436 177.052 174.600 0.028 0.000 0.987 168 S CA 1.508 59.762 58.200 0.090 0.000 0.936 168 S CB -0.047 63.287 63.200 0.223 0.000 0.766 168 S HN 2.891 nan 8.310 nan 0.000 0.528 169 G N -0.449 108.331 108.800 -0.033 0.000 2.179 169 G HA2 -0.276 3.650 3.960 -0.056 0.000 0.260 169 G HA3 -0.276 3.650 3.960 -0.056 0.000 0.260 169 G C -0.117 174.673 174.900 -0.182 0.000 0.977 169 G CA 0.336 45.348 45.100 -0.145 0.000 0.641 169 G HN 0.595 nan 8.290 nan 0.000 0.533 170 Y N 0.867 121.144 120.300 -0.038 0.000 2.299 170 Y HA 0.398 4.913 4.550 -0.058 0.000 0.326 170 Y C -0.367 175.514 175.900 -0.031 0.000 1.164 170 Y CA -1.464 56.616 58.100 -0.033 0.000 1.234 170 Y CB 1.292 39.738 38.460 -0.024 0.000 1.219 170 Y HN -0.039 nan 8.280 nan 0.000 0.497 171 P HA -0.162 nan 4.420 nan 0.000 0.223 171 P C 0.716 178.050 177.300 0.057 0.000 1.144 171 P CA 1.577 64.703 63.100 0.045 0.000 0.783 171 P CB 0.238 31.949 31.700 0.018 0.000 0.771 172 S N -2.159 113.593 115.700 0.087 0.000 2.577 172 S HA 0.073 4.509 4.470 -0.056 0.000 0.219 172 S C 0.529 175.154 174.600 0.042 0.000 0.962 172 S CA -0.370 57.858 58.200 0.045 0.000 0.921 172 S CB -0.588 62.623 63.200 0.019 0.000 0.789 172 S HN -0.038 nan 8.310 nan 0.000 0.497 173 D N 2.178 122.622 120.400 0.073 0.000 2.373 173 D HA 0.406 5.012 4.640 -0.056 0.000 0.227 173 D C -1.977 174.359 176.300 0.061 0.000 1.091 173 D CA -2.470 51.569 54.000 0.065 0.000 0.840 173 D CB 1.781 42.642 40.800 0.102 0.000 1.060 173 D HN -0.079 nan 8.370 nan 0.000 0.502 174 P HA -0.151 nan 4.420 nan 0.000 0.217 174 P C 1.097 178.440 177.300 0.073 0.000 1.151 174 P CA 1.302 64.434 63.100 0.054 0.000 0.849 174 P CB 0.248 31.974 31.700 0.042 0.000 0.787 175 R N -1.370 119.173 120.500 0.071 0.000 2.120 175 R HA -0.064 4.242 4.340 -0.056 0.000 0.234 175 R C 2.066 178.443 176.300 0.128 0.000 1.123 175 R CA 1.675 57.828 56.100 0.088 0.000 0.975 175 R CB -1.226 29.111 30.300 0.062 0.000 0.866 175 R HN 0.230 nan 8.270 nan 0.000 0.446 176 T N 0.364 114.985 114.554 0.112 0.000 2.942 176 T HA -0.013 4.304 4.350 -0.056 0.000 0.265 176 T C 1.708 176.521 174.700 0.189 0.000 1.062 176 T CA 0.887 63.078 62.100 0.152 0.000 1.139 176 T CB 0.007 68.922 68.868 0.079 0.000 0.883 176 T HN 0.227 nan 8.240 nan 0.000 0.468 177 R N 1.230 121.798 120.500 0.113 0.000 2.066 177 R HA 0.099 4.405 4.340 -0.056 0.000 0.232 177 R C 2.821 179.188 176.300 0.113 0.000 1.131 177 R CA 1.263 57.412 56.100 0.082 0.000 0.955 177 R CB -0.544 29.791 30.300 0.058 0.000 0.851 177 R HN 0.325 nan 8.270 nan 0.000 0.432 178 A N 1.317 124.216 122.820 0.131 0.000 1.859 178 A HA -0.261 4.025 4.320 -0.056 0.000 0.217 178 A C 2.015 179.705 177.584 0.177 0.000 1.198 178 A CA 1.744 53.864 52.037 0.139 0.000 0.629 178 A CB -0.968 18.113 19.000 0.134 0.000 0.830 178 A HN 0.438 nan 8.150 nan 0.000 0.446 179 F N 0.713 120.726 119.950 0.104 0.000 2.063 179 F HA -0.258 4.237 4.527 -0.054 0.000 0.298 179 F C 1.886 177.811 175.800 0.208 0.000 1.105 179 F CA 2.178 60.260 58.000 0.136 0.000 1.215 179 F CB -0.560 38.488 39.000 0.080 0.000 0.972 179 F HN 0.169 nan 8.300 nan 0.000 0.483 180 L N -0.123 120.900 121.223 -0.335 0.000 2.027 180 L HA -0.184 4.123 4.340 -0.056 0.000 0.206 180 L C 2.590 179.545 176.870 0.142 0.000 1.074 180 L CA 1.837 56.494 54.840 -0.305 0.000 0.745 180 L CB -0.889 41.069 42.059 -0.168 0.000 0.898 180 L HN 0.226 nan 8.230 nan 0.000 0.433 181 E N 0.318 120.613 120.200 0.159 0.000 2.049 181 E HA -0.251 4.065 4.350 -0.056 0.000 0.198 181 E C 1.970 178.678 176.600 0.179 0.000 1.007 181 E CA 1.629 58.152 56.400 0.205 0.000 0.809 181 E CB 0.077 29.860 29.700 0.139 0.000 0.749 181 E HN 0.439 nan 8.360 nan 0.000 0.450 182 N N -0.405 118.368 118.700 0.122 0.000 2.166 182 N HA -0.196 4.510 4.740 -0.056 0.000 0.186 182 N C 1.679 177.247 175.510 0.096 0.000 1.019 182 N CA 1.045 54.153 53.050 0.097 0.000 0.856 182 N CB -0.411 38.144 38.487 0.114 0.000 0.993 182 N HN 0.312 nan 8.380 nan 0.000 0.426 183 Y N 0.422 120.712 120.300 -0.016 0.000 2.220 183 Y HA -0.199 4.318 4.550 -0.055 0.000 0.291 183 Y C 2.219 178.204 175.900 0.141 0.000 1.129 183 Y CA 1.103 59.242 58.100 0.065 0.000 1.161 183 Y CB -0.458 37.936 38.460 -0.110 0.000 0.997 183 Y HN -0.015 nan 8.280 nan 0.000 0.522 184 Y N 1.005 121.418 120.300 0.189 0.000 2.651 184 Y HA -0.114 4.402 4.550 -0.056 0.000 0.296 184 Y C 2.000 177.831 175.900 -0.116 0.000 1.150 184 Y CA 0.815 58.896 58.100 -0.032 0.000 1.348 184 Y CB -0.292 38.034 38.460 -0.224 0.000 0.983 184 Y HN 0.044 nan 8.280 nan 0.000 0.555 185 R N 0.702 121.143 120.500 -0.098 0.000 2.046 185 R HA -0.043 4.263 4.340 -0.056 0.000 0.223 185 R C 2.097 178.217 176.300 -0.298 0.000 1.179 185 R CA 1.690 57.681 56.100 -0.183 0.000 0.952 185 R CB -0.509 29.738 30.300 -0.087 0.000 0.843 185 R HN 0.549 nan 8.270 nan 0.000 0.439 186 E N -0.387 119.582 120.200 -0.384 0.000 2.526 186 E HA -0.125 4.191 4.350 -0.056 0.000 0.198 186 E C 0.093 176.200 176.600 -0.822 0.000 1.091 186 E CA 0.902 56.968 56.400 -0.556 0.000 0.880 186 E CB 0.092 29.434 29.700 -0.597 0.000 0.873 186 E HN 0.488 nan 8.360 nan 0.000 0.527 187 H N -1.255 117.594 119.070 -0.368 0.000 3.540 187 H HA 0.211 4.733 4.556 -0.056 0.000 0.259 187 H C 1.478 176.618 175.328 -0.313 0.000 1.197 187 H CA 0.299 56.131 56.048 -0.360 0.000 1.136 187 H CB 1.398 30.811 29.762 -0.582 0.000 1.605 187 H HN 0.340 nan 8.280 nan 0.000 0.657 188 G N 1.985 110.570 108.800 -0.359 0.000 2.413 188 G HA2 -0.358 3.568 3.960 -0.056 0.000 0.259 188 G HA3 -0.358 3.568 3.960 -0.056 0.000 0.259 188 G C 0.479 175.017 174.900 -0.605 0.000 1.003 188 G CA 1.429 46.217 45.100 -0.520 0.000 0.629 188 G HN 0.593 nan 8.290 nan 0.000 0.548 189 E N -0.894 119.184 120.200 -0.204 0.000 2.393 189 E HA 0.767 5.083 4.350 -0.056 0.000 0.265 189 E C -0.522 176.331 176.600 0.422 0.000 0.941 189 E CA -1.453 55.006 56.400 0.099 0.000 0.801 189 E CB 0.948 30.735 29.700 0.145 0.000 1.313 189 E HN 0.124 nan 8.360 nan 0.000 0.435 190 F N 0.326 120.557 119.950 0.468 0.000 2.370 190 F HA 0.380 4.875 4.527 -0.055 0.000 0.324 190 F C -1.787 174.094 175.800 0.135 0.000 1.116 190 F CA -2.383 55.793 58.000 0.294 0.000 1.123 190 F CB 1.185 40.235 39.000 0.083 0.000 1.238 190 F HN 0.251 nan 8.300 nan 0.000 0.536 191 P HA 0.084 nan 4.420 nan 0.000 0.272 191 P C -2.328 174.965 177.300 -0.012 0.000 1.223 191 P CA -0.989 61.969 63.100 -0.235 0.000 0.784 191 P CB 0.195 31.577 31.700 -0.530 0.000 0.923 192 P HA 0.050 nan 4.420 nan 0.000 0.258 192 P C 0.570 177.864 177.300 -0.009 0.000 1.319 192 P CA 0.684 63.818 63.100 0.056 0.000 0.785 192 P CB -0.538 31.220 31.700 0.098 0.000 1.252 193 I N -4.699 115.808 120.570 -0.105 0.000 4.018 193 I HA 0.167 4.303 4.170 -0.056 0.000 0.337 193 I C 0.287 176.303 176.117 -0.168 0.000 1.327 193 I CA -0.449 60.748 61.300 -0.171 0.000 1.100 193 I CB 0.243 38.023 38.000 -0.367 0.000 1.025 193 I HN -0.302 nan 8.210 nan 0.000 0.396 194 V N -0.277 119.545 119.914 -0.152 0.000 2.630 194 V HA 0.531 4.617 4.120 -0.056 0.000 0.305 194 V C 0.229 176.242 176.094 -0.134 0.000 1.046 194 V CA -0.795 61.396 62.300 -0.181 0.000 0.934 194 V CB 1.408 33.054 31.823 -0.294 0.000 1.003 194 V HN 0.244 nan 8.190 nan 0.000 0.451 195 R N 2.316 122.730 120.500 -0.142 0.000 2.612 195 R HA 0.348 4.654 4.340 -0.056 0.000 0.273 195 R C 0.657 176.892 176.300 -0.107 0.000 1.376 195 R CA 0.129 56.160 56.100 -0.115 0.000 1.171 195 R CB 0.044 30.272 30.300 -0.121 0.000 1.151 195 R HN 0.911 nan 8.270 nan 0.000 0.560 196 K N 1.853 122.212 120.400 -0.068 0.000 2.046 196 K HA 0.094 4.381 4.320 -0.056 0.000 0.248 196 K C 0.975 177.553 176.600 -0.036 0.000 1.123 196 K CA 0.648 56.919 56.287 -0.027 0.000 1.145 196 K CB -0.310 32.210 32.500 0.032 0.000 1.028 196 K HN 0.852 nan 8.250 nan 0.000 0.354 197 G N -1.021 107.747 108.800 -0.052 0.000 4.103 197 G HA2 0.212 4.139 3.960 -0.056 0.000 0.163 197 G HA3 0.212 4.139 3.960 -0.056 0.000 0.163 197 G C 0.566 175.434 174.900 -0.053 0.000 0.840 197 G CA 0.437 45.508 45.100 -0.049 0.000 0.905 197 G HN 1.411 nan 8.290 nan 0.000 0.377 198 W N 2.557 123.814 121.300 -0.072 0.000 2.308 198 W HA 0.610 5.237 4.660 -0.056 0.000 0.324 198 W C 1.090 177.578 176.519 -0.053 0.000 1.387 198 W CA 0.281 57.586 57.345 -0.066 0.000 1.250 198 W CB 0.147 29.556 29.460 -0.086 0.000 1.257 198 W HN 0.275 nan 8.180 nan 0.000 0.554 199 K N 1.659 122.039 120.400 -0.034 0.000 2.286 199 K HA -0.180 4.106 4.320 -0.056 0.000 0.203 199 K C 2.160 178.745 176.600 -0.024 0.000 1.045 199 K CA 2.208 58.483 56.287 -0.021 0.000 0.935 199 K CB -0.293 32.200 32.500 -0.013 0.000 0.737 199 K HN 0.730 nan 8.250 nan 0.000 0.460 200 T N 1.706 116.237 114.554 -0.038 0.000 2.665 200 T HA -0.183 4.134 4.350 -0.056 0.000 0.268 200 T C 1.644 176.310 174.700 -0.058 0.000 1.035 200 T CA 1.514 63.587 62.100 -0.044 0.000 1.151 200 T CB -0.250 68.582 68.868 -0.060 0.000 0.862 200 T HN 0.219 nan 8.240 nan 0.000 0.438 201 L N 0.397 121.559 121.223 -0.101 0.000 2.263 201 L HA -0.148 4.158 4.340 -0.056 0.000 0.216 201 L C 2.527 179.429 176.870 0.054 0.000 1.111 201 L CA 1.246 56.019 54.840 -0.112 0.000 0.773 201 L CB -0.624 41.339 42.059 -0.160 0.000 0.906 201 L HN 0.267 nan 8.230 nan 0.000 0.439 202 K N 0.659 121.069 120.400 0.017 0.000 1.991 202 K HA -0.135 4.151 4.320 -0.056 0.000 0.207 202 K C 2.690 179.297 176.600 0.013 0.000 1.045 202 K CA 1.620 57.918 56.287 0.018 0.000 0.937 202 K CB -0.309 32.197 32.500 0.009 0.000 0.720 202 K HN 0.223 nan 8.250 nan 0.000 0.438 203 K N 1.077 121.484 120.400 0.012 0.000 2.160 203 K HA -0.167 4.119 4.320 -0.056 0.000 0.206 203 K C 2.337 178.952 176.600 0.026 0.000 1.047 203 K CA 1.961 58.258 56.287 0.016 0.000 0.930 203 K CB -1.881 30.627 32.500 0.014 0.000 0.720 203 K HN 0.304 nan 8.250 nan 0.000 0.450 204 I N 1.871 122.464 120.570 0.038 0.000 2.264 204 I HA -0.222 3.914 4.170 -0.056 0.000 0.248 204 I C 2.822 178.952 176.117 0.021 0.000 1.111 204 I CA 3.060 64.400 61.300 0.067 0.000 1.382 204 I CB -1.915 36.190 38.000 0.176 0.000 1.060 204 I HN 0.749 nan 8.210 nan 0.000 0.418 205 T N -2.422 112.093 114.554 -0.064 0.000 3.023 205 T HA 0.102 4.419 4.350 -0.056 0.000 0.266 205 T C 1.974 176.705 174.700 0.052 0.000 1.093 205 T CA 2.084 64.150 62.100 -0.057 0.000 1.129 205 T CB -0.372 68.412 68.868 -0.139 0.000 0.899 205 T HN 1.052 nan 8.240 nan 0.000 0.491 206 Q N 1.304 121.124 119.800 0.033 0.000 2.349 206 Q HA 0.119 4.425 4.340 -0.056 0.000 0.209 206 Q C 1.921 177.944 176.000 0.039 0.000 0.920 206 Q CA 0.944 56.768 55.803 0.036 0.000 0.901 206 Q CB -0.613 28.140 28.738 0.025 0.000 1.021 206 Q HN 0.667 nan 8.270 nan 0.000 0.519 207 D N 0.113 120.537 120.400 0.041 0.000 2.106 207 D HA -0.039 4.568 4.640 -0.056 0.000 0.194 207 D C 0.979 177.307 176.300 0.046 0.000 0.988 207 D CA 1.060 55.084 54.000 0.041 0.000 0.845 207 D CB -0.023 40.804 40.800 0.045 0.000 0.990 207 D HN 0.447 nan 8.370 nan 0.000 0.448 208 M N -0.676 118.961 119.600 0.063 0.000 2.368 208 M HA 0.315 4.761 4.480 -0.056 0.000 0.311 208 M C 1.478 177.821 176.300 0.072 0.000 1.168 208 M CA -0.110 55.228 55.300 0.063 0.000 1.044 208 M CB 1.849 34.494 32.600 0.075 0.000 1.506 208 M HN 0.273 nan 8.290 nan 0.000 0.475 209 I N -1.679 118.918 120.570 0.045 0.000 5.405 209 I HA -0.367 3.769 4.170 -0.056 0.000 0.184 209 I C 0.448 176.581 176.117 0.028 0.000 1.786 209 I CA 2.445 63.761 61.300 0.028 0.000 1.490 209 I CB -3.361 34.664 38.000 0.042 0.000 3.212 209 I HN 1.337 nan 8.210 nan 0.000 0.244 210 N N 0.000 118.720 118.700 0.034 0.000 1.763 210 N HA 0.000 4.706 4.740 -0.056 0.000 0.220 210 N CA 0.000 53.066 53.050 0.027 0.000 0.885 210 N CB 0.000 nan 38.487 nan 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667