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 2bhn_1_D DATA FIRST_RESID 19 DATA SEQUENCE PRVYVDVREE RSPVPSILES LGVQVIPKQL PMGDYLVSDS IIVERKTSSD DATA SEQUENCE FAKSLFDGRL FEQASRLAEH YETVFIIVEG PPVPRRYRGR ERSLYAAMAA DATA SEQUENCE LQLDYGIRLM NTMDPKGTAL VIESLARLST REGGQRIVIH KKPRLSDVRE DATA SEQUENCE WQLYILQSFP GIGRRTAERI LERFGSLERF FTASKAEISK VEGIGEKRAE DATA SEQUENCE EIKKILMTPY K 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.251 177.300 -0.081 0.000 1.155 19 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 19 P CB 0.000 31.663 31.700 -0.061 0.000 0.726 20 R N 0.729 121.162 120.500 -0.111 0.000 2.445 20 R HA 0.844 5.190 4.340 0.009 0.000 0.308 20 R C 0.102 176.262 176.300 -0.234 0.000 0.961 20 R CA -0.249 55.748 56.100 -0.172 0.000 0.862 20 R CB 1.261 31.434 30.300 -0.212 0.000 1.144 20 R HN 0.700 nan 8.270 nan 0.000 0.447 21 V N -0.617 119.174 119.914 -0.205 0.000 2.769 21 V HA 0.757 4.883 4.120 0.009 0.000 0.312 21 V C -0.617 175.347 176.094 -0.217 0.000 1.058 21 V CA -1.511 60.698 62.300 -0.152 0.000 0.952 21 V CB 1.664 33.504 31.823 0.029 0.000 1.019 21 V HN 0.742 nan 8.190 nan 0.000 0.445 22 Y N 1.623 121.977 120.300 0.090 0.000 2.328 22 Y HA 0.720 5.275 4.550 0.008 0.000 0.337 22 Y C 0.015 175.922 175.900 0.012 0.000 1.008 22 Y CA -0.823 57.306 58.100 0.049 0.000 1.129 22 Y CB 2.062 40.541 38.460 0.032 0.000 1.185 22 Y HN 0.528 nan 8.280 nan 0.000 0.476 23 V N 3.241 123.219 119.914 0.107 0.000 2.483 23 V HA 0.120 4.246 4.120 0.009 0.000 0.297 23 V C -0.309 175.704 176.094 -0.135 0.000 1.027 23 V CA -1.204 61.012 62.300 -0.140 0.000 0.855 23 V CB 1.571 33.365 31.823 -0.048 0.000 0.995 23 V HN 0.715 nan 8.190 nan 0.000 0.424 24 D N 2.724 122.987 120.400 -0.229 0.000 2.488 24 D HA 0.017 4.662 4.640 0.009 0.000 0.238 24 D C 1.290 177.526 176.300 -0.107 0.000 1.138 24 D CA 0.236 54.150 54.000 -0.143 0.000 0.873 24 D CB 1.991 42.695 40.800 -0.159 0.000 1.183 24 D HN 0.332 nan 8.370 nan 0.000 0.458 25 V N 5.526 125.404 119.914 -0.060 0.000 2.568 25 V HA -0.305 3.821 4.120 0.009 0.000 0.253 25 V C 2.412 178.482 176.094 -0.040 0.000 1.072 25 V CA 2.268 64.546 62.300 -0.038 0.000 1.084 25 V CB -0.955 30.854 31.823 -0.022 0.000 0.676 25 V HN 0.619 nan 8.190 nan 0.000 0.469 26 R N 1.738 122.207 120.500 -0.051 0.000 2.070 26 R HA -0.193 4.152 4.340 0.009 0.000 0.227 26 R C 2.214 178.484 176.300 -0.051 0.000 1.147 26 R CA 1.770 57.843 56.100 -0.044 0.000 0.924 26 R CB -0.885 29.390 30.300 -0.042 0.000 0.827 26 R HN 0.449 nan 8.270 nan 0.000 0.431 27 E N 1.494 121.640 120.200 -0.089 0.000 2.233 27 E HA -0.254 4.102 4.350 0.009 0.000 0.199 27 E C 2.266 178.834 176.600 -0.054 0.000 1.004 27 E CA 2.318 58.660 56.400 -0.096 0.000 0.819 27 E CB -0.298 29.259 29.700 -0.239 0.000 0.738 27 E HN 0.577 nan 8.360 nan 0.000 0.478 28 E N 0.011 120.176 120.200 -0.058 0.000 2.253 28 E HA -0.296 4.059 4.350 0.009 0.000 0.202 28 E C 2.098 178.702 176.600 0.008 0.000 1.014 28 E CA 2.357 58.748 56.400 -0.014 0.000 0.823 28 E CB -1.468 28.224 29.700 -0.014 0.000 0.736 28 E HN 0.554 nan 8.360 nan 0.000 0.478 29 R N 0.633 121.134 120.500 0.002 0.000 2.325 29 R HA 0.383 4.729 4.340 0.009 0.000 0.214 29 R C 1.480 177.792 176.300 0.019 0.000 0.961 29 R CA 0.615 56.721 56.100 0.010 0.000 1.086 29 R CB -0.839 29.464 30.300 0.004 0.000 1.037 29 R HN 0.455 nan 8.270 nan 0.000 0.493 30 S N 1.186 116.905 115.700 0.033 0.000 2.632 30 S HA 0.325 4.801 4.470 0.009 0.000 0.267 30 S C -1.687 172.938 174.600 0.041 0.000 1.276 30 S CA -1.117 57.110 58.200 0.045 0.000 0.998 30 S CB 1.674 64.920 63.200 0.078 0.000 0.953 30 S HN 0.250 nan 8.310 nan 0.000 0.547 31 P HA 0.010 nan 4.420 nan 0.000 0.226 31 P C 1.150 178.465 177.300 0.024 0.000 1.153 31 P CA 0.403 63.516 63.100 0.022 0.000 0.777 31 P CB -0.082 31.626 31.700 0.014 0.000 0.794 32 V N 0.993 120.932 119.914 0.042 0.000 2.307 32 V HA -0.107 4.019 4.120 0.009 0.000 0.245 32 V C -0.428 175.686 176.094 0.033 0.000 1.045 32 V CA 2.288 64.606 62.300 0.030 0.000 1.024 32 V CB -2.245 29.611 31.823 0.055 0.000 0.651 32 V HN 0.167 nan 8.190 nan 0.000 0.449 33 P HA -0.135 nan 4.420 nan 0.000 0.216 33 P C 2.077 179.399 177.300 0.036 0.000 1.150 33 P CA 1.835 64.992 63.100 0.096 0.000 0.837 33 P CB -0.040 31.731 31.700 0.120 0.000 0.786 34 S N -0.835 114.880 115.700 0.025 0.000 2.348 34 S HA -0.134 4.342 4.470 0.009 0.000 0.221 34 S C 1.839 176.435 174.600 -0.006 0.000 1.033 34 S CA 1.086 59.292 58.200 0.009 0.000 1.010 34 S CB -1.075 62.130 63.200 0.009 0.000 0.891 34 S HN -0.039 nan 8.310 nan 0.000 0.442 35 I N 1.757 122.320 120.570 -0.012 0.000 2.315 35 I HA -0.214 3.962 4.170 0.009 0.000 0.251 35 I C 2.791 178.884 176.117 -0.040 0.000 1.125 35 I CA 1.441 62.725 61.300 -0.027 0.000 1.392 35 I CB -0.588 37.392 38.000 -0.034 0.000 1.065 35 I HN 0.377 nan 8.210 nan 0.000 0.424 36 L N -0.468 120.728 121.223 -0.045 0.000 2.109 36 L HA -0.099 4.247 4.340 0.009 0.000 0.207 36 L C 2.348 179.190 176.870 -0.046 0.000 1.086 36 L CA 2.076 56.877 54.840 -0.065 0.000 0.760 36 L CB -1.395 40.609 42.059 -0.092 0.000 0.910 36 L HN 0.192 nan 8.230 nan 0.000 0.437 37 E N -0.779 119.406 120.200 -0.026 0.000 2.152 37 E HA -0.137 4.219 4.350 0.009 0.000 0.192 37 E C 2.536 179.122 176.600 -0.023 0.000 0.983 37 E CA 1.180 57.567 56.400 -0.022 0.000 0.818 37 E CB 0.049 29.743 29.700 -0.010 0.000 0.758 37 E HN 0.717 nan 8.360 nan 0.000 0.467 38 S N 0.474 116.160 115.700 -0.023 0.000 2.354 38 S HA -0.148 4.327 4.470 0.009 0.000 0.219 38 S C 1.775 176.358 174.600 -0.029 0.000 1.035 38 S CA 1.116 59.302 58.200 -0.023 0.000 1.037 38 S CB -0.249 62.938 63.200 -0.022 0.000 0.956 38 S HN 0.216 nan 8.310 nan 0.000 0.428 39 L N 0.699 121.899 121.223 -0.037 0.000 2.447 39 L HA 0.073 4.419 4.340 0.009 0.000 0.225 39 L C 1.495 178.341 176.870 -0.041 0.000 1.148 39 L CA 0.608 55.422 54.840 -0.042 0.000 0.808 39 L CB -0.975 41.050 42.059 -0.056 0.000 0.928 39 L HN 0.617 nan 8.230 nan 0.000 0.448 40 G N 0.048 108.826 108.800 -0.038 0.000 2.215 40 G HA2 -0.175 3.790 3.960 0.009 0.000 0.198 40 G HA3 -0.175 3.790 3.960 0.009 0.000 0.198 40 G C -0.273 174.602 174.900 -0.041 0.000 1.047 40 G CA -0.251 44.828 45.100 -0.035 0.000 0.747 40 G HN 0.064 nan 8.290 nan 0.000 0.495 41 V N 0.725 120.611 119.914 -0.047 0.000 2.459 41 V HA 0.459 4.584 4.120 0.009 0.000 0.295 41 V C 0.813 176.880 176.094 -0.046 0.000 1.029 41 V CA -0.659 61.608 62.300 -0.055 0.000 0.874 41 V CB 1.872 33.651 31.823 -0.073 0.000 0.985 41 V HN 0.516 nan 8.190 nan 0.000 0.438 42 Q N 2.977 122.747 119.800 -0.050 0.000 2.289 42 Q HA 0.293 4.639 4.340 0.009 0.000 0.273 42 Q C -1.119 174.851 176.000 -0.050 0.000 1.029 42 Q CA -0.022 55.753 55.803 -0.046 0.000 0.896 42 Q CB 1.117 29.823 28.738 -0.054 0.000 1.182 42 Q HN 0.612 nan 8.270 nan 0.000 0.385 43 V N 7.179 127.080 119.914 -0.021 0.000 2.305 43 V HA 0.333 4.458 4.120 0.009 0.000 0.275 43 V C -0.083 176.023 176.094 0.020 0.000 1.020 43 V CA -0.478 61.828 62.300 0.009 0.000 0.811 43 V CB 0.847 32.695 31.823 0.042 0.000 1.031 43 V HN 0.703 nan 8.190 nan 0.000 0.439 44 I N 7.468 128.044 120.570 0.011 0.000 2.365 44 I HA 0.402 4.578 4.170 0.009 0.000 0.291 44 I C -2.267 173.921 176.117 0.118 0.000 1.004 44 I CA -1.883 59.458 61.300 0.068 0.000 1.311 44 I CB 2.312 40.371 38.000 0.099 0.000 1.401 44 I HN 0.371 nan 8.210 nan 0.000 0.491 45 P HA 0.440 nan 4.420 nan 0.000 0.294 45 P C -0.774 176.572 177.300 0.076 0.000 1.294 45 P CA -0.404 62.737 63.100 0.068 0.000 0.827 45 P CB 1.395 33.114 31.700 0.031 0.000 0.992 46 K N 1.674 122.104 120.400 0.050 0.000 2.346 46 K HA 0.494 4.820 4.320 0.009 0.000 0.238 46 K C -0.130 176.458 176.600 -0.019 0.000 1.039 46 K CA -0.650 55.639 56.287 0.004 0.000 0.861 46 K CB 0.225 32.697 32.500 -0.047 0.000 1.278 46 K HN 0.382 nan 8.250 nan 0.000 0.460 47 Q N 1.670 121.453 119.800 -0.028 0.000 2.844 47 Q HA 0.330 4.675 4.340 0.009 0.000 0.235 47 Q C -0.401 175.578 176.000 -0.035 0.000 1.336 47 Q CA -0.107 55.679 55.803 -0.029 0.000 1.026 47 Q CB -0.328 28.396 28.738 -0.022 0.000 1.513 47 Q HN 0.510 nan 8.270 nan 0.000 0.577 48 L N 3.172 124.370 121.223 -0.042 0.000 2.578 48 L HA -0.058 4.288 4.340 0.009 0.000 0.279 48 L C -0.816 176.042 176.870 -0.020 0.000 1.227 48 L CA -0.877 53.940 54.840 -0.038 0.000 0.900 48 L CB 0.233 42.261 42.059 -0.051 0.000 1.144 48 L HN 0.429 nan 8.230 nan 0.000 0.496 49 P HA -0.149 nan 4.420 nan 0.000 0.212 49 P C 0.187 177.502 177.300 0.024 0.000 1.178 49 P CA 1.596 64.716 63.100 0.033 0.000 0.915 49 P CB 0.318 32.070 31.700 0.088 0.000 0.788 50 M N -3.046 116.576 119.600 0.037 0.000 2.691 50 M HA 0.510 4.996 4.480 0.009 0.000 0.293 50 M C 0.581 176.823 176.300 -0.096 0.000 1.259 50 M CA -0.202 55.082 55.300 -0.027 0.000 0.827 50 M CB 2.102 34.702 32.600 0.001 0.000 1.753 50 M HN 0.142 nan 8.290 nan 0.000 0.465 51 G N 0.754 109.484 108.800 -0.118 0.000 2.622 51 G HA2 -0.228 3.737 3.960 0.009 0.000 0.272 51 G HA3 -0.228 3.737 3.960 0.009 0.000 0.272 51 G C -0.335 174.492 174.900 -0.122 0.000 1.308 51 G CA 0.404 45.430 45.100 -0.123 0.000 0.919 51 G HN 0.799 nan 8.290 nan 0.000 0.565 52 D N -1.636 118.688 120.400 -0.128 0.000 2.482 52 D HA 0.210 4.856 4.640 0.009 0.000 0.251 52 D C 0.161 176.127 176.300 -0.557 0.000 1.073 52 D CA 0.985 54.806 54.000 -0.299 0.000 0.892 52 D CB 0.558 41.201 40.800 -0.261 0.000 1.202 52 D HN 0.382 nan 8.370 nan 0.000 0.496 53 Y N 0.688 120.975 120.300 -0.022 0.000 2.331 53 Y HA 0.369 4.924 4.550 0.008 0.000 0.326 53 Y C -0.713 175.196 175.900 0.015 0.000 1.020 53 Y CA -1.043 57.058 58.100 0.001 0.000 1.136 53 Y CB 1.920 40.366 38.460 -0.024 0.000 1.157 53 Y HN -0.232 nan 8.280 nan 0.000 0.444 54 L N 4.270 125.626 121.223 0.221 0.000 2.275 54 L HA 0.465 4.810 4.340 0.009 0.000 0.288 54 L C 0.077 177.076 176.870 0.216 0.000 1.046 54 L CA 0.097 55.078 54.840 0.234 0.000 0.805 54 L CB 1.354 43.619 42.059 0.343 0.000 1.193 54 L HN 0.675 nan 8.230 nan 0.000 0.426 55 V N 2.278 122.284 119.914 0.153 0.000 2.806 55 V HA 0.254 4.380 4.120 0.009 0.000 0.239 55 V C 0.825 176.966 176.094 0.079 0.000 1.113 55 V CA 1.011 63.356 62.300 0.075 0.000 1.137 55 V CB 0.501 32.342 31.823 0.029 0.000 0.865 55 V HN 0.850 nan 8.190 nan 0.000 0.482 56 S N -1.027 114.745 115.700 0.121 0.000 2.811 56 S HA 0.517 4.992 4.470 0.009 0.000 0.311 56 S C 0.931 175.625 174.600 0.158 0.000 1.152 56 S CA 0.342 58.612 58.200 0.117 0.000 0.864 56 S CB 1.031 64.283 63.200 0.086 0.000 1.226 56 S HN 0.325 nan 8.310 nan 0.000 0.541 57 D N 1.252 121.721 120.400 0.114 0.000 2.126 57 D HA -0.172 4.473 4.640 0.009 0.000 0.190 57 D C 2.272 178.653 176.300 0.135 0.000 1.001 57 D CA 2.753 56.806 54.000 0.088 0.000 0.841 57 D CB -1.303 39.510 40.800 0.021 0.000 0.949 57 D HN 0.815 nan 8.370 nan 0.000 0.446 58 S N -0.574 115.200 115.700 0.124 0.000 2.355 58 S HA 0.050 4.525 4.470 0.009 0.000 0.222 58 S C 0.929 175.671 174.600 0.238 0.000 1.031 58 S CA 0.652 58.939 58.200 0.144 0.000 0.993 58 S CB -0.493 62.765 63.200 0.098 0.000 0.859 58 S HN 0.554 nan 8.310 nan 0.000 0.453 59 I N 2.006 122.706 120.570 0.217 0.000 2.352 59 I HA 0.469 4.644 4.170 0.009 0.000 0.290 59 I C -0.271 175.960 176.117 0.189 0.000 1.036 59 I CA -0.500 60.932 61.300 0.221 0.000 1.336 59 I CB 1.136 39.255 38.000 0.198 0.000 1.407 59 I HN 0.278 nan 8.210 nan 0.000 0.497 60 I N 6.947 127.571 120.570 0.090 0.000 2.846 60 I HA 0.646 4.822 4.170 0.009 0.000 0.307 60 I C -1.008 175.123 176.117 0.023 0.000 1.053 60 I CA -0.600 60.644 61.300 -0.093 0.000 1.050 60 I CB 2.129 39.706 38.000 -0.705 0.000 1.239 60 I HN 0.224 nan 8.210 nan 0.000 0.439 61 V N 4.911 124.845 119.914 0.033 0.000 2.668 61 V HA 0.450 4.575 4.120 0.009 0.000 0.304 61 V C -1.036 175.107 176.094 0.082 0.000 1.071 61 V CA -0.607 61.755 62.300 0.103 0.000 0.894 61 V CB 1.719 33.612 31.823 0.118 0.000 1.008 61 V HN 0.750 nan 8.190 nan 0.000 0.425 62 E N 4.605 124.831 120.200 0.043 0.000 2.151 62 E HA 0.522 4.877 4.350 0.009 0.000 0.275 62 E C -0.133 176.497 176.600 0.050 0.000 0.936 62 E CA -0.693 55.723 56.400 0.027 0.000 0.777 62 E CB 1.145 30.833 29.700 -0.020 0.000 1.108 62 E HN 0.670 nan 8.360 nan 0.000 0.401 63 R N 3.639 124.189 120.500 0.083 0.000 2.297 63 R HA 0.409 4.755 4.340 0.009 0.000 0.308 63 R C -0.842 175.473 176.300 0.025 0.000 1.029 63 R CA -0.533 55.601 56.100 0.057 0.000 0.929 63 R CB 0.818 31.183 30.300 0.107 0.000 1.046 63 R HN 0.374 nan 8.270 nan 0.000 0.461 64 K N 2.830 123.227 120.400 -0.004 0.000 2.507 64 K HA 0.155 4.480 4.320 0.009 0.000 0.252 64 K C -0.640 175.970 176.600 0.018 0.000 0.943 64 K CA -0.726 55.572 56.287 0.018 0.000 0.808 64 K CB 2.257 34.782 32.500 0.043 0.000 1.142 64 K HN 0.831 nan 8.250 nan 0.000 0.426 65 T N -0.340 114.238 114.554 0.041 0.000 2.926 65 T HA 0.033 4.389 4.350 0.009 0.000 0.307 65 T C 1.190 175.933 174.700 0.071 0.000 1.059 65 T CA -0.167 61.959 62.100 0.043 0.000 1.122 65 T CB 1.080 69.976 68.868 0.047 0.000 0.972 65 T HN 0.440 nan 8.240 nan 0.000 0.545 66 S N 2.510 118.248 115.700 0.064 0.000 2.380 66 S HA -0.191 4.285 4.470 0.009 0.000 0.229 66 S C 2.394 177.061 174.600 0.110 0.000 1.043 66 S CA 1.881 60.138 58.200 0.095 0.000 1.038 66 S CB -0.717 62.528 63.200 0.075 0.000 0.872 66 S HN 0.986 nan 8.310 nan 0.000 0.456 67 S N 1.937 117.701 115.700 0.107 0.000 2.368 67 S HA -0.106 4.370 4.470 0.009 0.000 0.224 67 S C 1.320 175.956 174.600 0.060 0.000 1.029 67 S CA 1.103 59.375 58.200 0.120 0.000 0.988 67 S CB -0.535 62.788 63.200 0.205 0.000 0.838 67 S HN 0.395 nan 8.310 nan 0.000 0.462 68 D N 0.781 121.225 120.400 0.074 0.000 2.219 68 D HA 0.006 4.652 4.640 0.009 0.000 0.205 68 D C 1.432 177.753 176.300 0.035 0.000 0.970 68 D CA 0.649 54.680 54.000 0.052 0.000 0.851 68 D CB -0.394 40.440 40.800 0.056 0.000 0.943 68 D HN 0.461 nan 8.370 nan 0.000 0.488 69 F N 1.601 121.487 119.950 -0.106 0.000 2.259 69 F HA 0.062 4.595 4.527 0.010 0.000 0.298 69 F C 2.154 177.805 175.800 -0.247 0.000 1.088 69 F CA 0.776 58.675 58.000 -0.169 0.000 1.358 69 F CB -0.053 38.854 39.000 -0.154 0.000 1.040 69 F HN -0.085 nan 8.300 nan 0.000 0.505 70 A N 0.183 122.830 122.820 -0.288 0.000 2.016 70 A HA 0.011 4.337 4.320 0.009 0.000 0.217 70 A C 2.202 179.556 177.584 -0.384 0.000 1.162 70 A CA 1.627 53.331 52.037 -0.554 0.000 0.662 70 A CB -1.032 17.492 19.000 -0.793 0.000 0.812 70 A HN 0.339 nan 8.150 nan 0.000 0.450 71 K N 0.011 120.301 120.400 -0.183 0.000 2.305 71 K HA 0.066 4.392 4.320 0.009 0.000 0.199 71 K C 2.000 178.578 176.600 -0.037 0.000 1.047 71 K CA 1.617 57.906 56.287 0.003 0.000 0.976 71 K CB -0.795 31.751 32.500 0.075 0.000 0.765 71 K HN 0.785 nan 8.250 nan 0.000 0.474 72 S N -0.584 115.019 115.700 -0.161 0.000 2.475 72 S HA 0.168 4.644 4.470 0.009 0.000 0.224 72 S C 2.503 176.925 174.600 -0.297 0.000 1.042 72 S CA 0.735 58.833 58.200 -0.170 0.000 0.935 72 S CB -0.643 62.470 63.200 -0.145 0.000 0.801 72 S HN 0.658 nan 8.310 nan 0.000 0.509 73 L N 0.797 121.670 121.223 -0.584 0.000 2.012 73 L HA 0.255 4.601 4.340 0.009 0.000 0.210 73 L C 2.543 179.166 176.870 -0.412 0.000 1.073 73 L CA 2.097 56.487 54.840 -0.750 0.000 0.748 73 L CB -2.244 39.094 42.059 -1.203 0.000 0.891 73 L HN 0.533 nan 8.230 nan 0.000 0.431 74 F N -0.707 119.135 119.950 -0.180 0.000 2.748 74 F HA 0.027 4.560 4.527 0.010 0.000 0.299 74 F C 1.192 176.975 175.800 -0.028 0.000 1.154 74 F CA 0.531 58.489 58.000 -0.070 0.000 1.446 74 F CB 0.213 39.178 39.000 -0.058 0.000 1.112 74 F HN 0.309 nan 8.300 nan 0.000 0.584 75 D N -0.691 119.763 120.400 0.090 0.000 2.593 75 D HA 0.198 4.844 4.640 0.009 0.000 0.241 75 D C 1.819 178.147 176.300 0.047 0.000 1.257 75 D CA 0.601 54.641 54.000 0.066 0.000 0.828 75 D CB 0.216 41.044 40.800 0.047 0.000 1.049 75 D HN 0.211 nan 8.370 nan 0.000 0.490 76 G N 1.497 110.341 108.800 0.074 0.000 2.857 76 G HA2 -0.549 3.417 3.960 0.009 0.000 0.237 76 G HA3 -0.549 3.417 3.960 0.009 0.000 0.237 76 G C 1.699 176.651 174.900 0.087 0.000 1.074 76 G CA 1.553 46.738 45.100 0.141 0.000 0.742 76 G HN 0.630 nan 8.290 nan 0.000 0.555 77 R N -0.295 120.222 120.500 0.028 0.000 2.407 77 R HA 0.175 4.521 4.340 0.009 0.000 0.241 77 R C 2.419 178.697 176.300 -0.037 0.000 1.180 77 R CA 2.507 58.608 56.100 0.003 0.000 1.048 77 R CB -0.808 29.489 30.300 -0.005 0.000 0.847 77 R HN 0.977 nan 8.270 nan 0.000 0.488 78 L N -1.026 120.137 121.223 -0.101 0.000 1.960 78 L HA 0.185 4.531 4.340 0.009 0.000 0.209 78 L C 2.271 179.031 176.870 -0.183 0.000 1.090 78 L CA 1.870 56.565 54.840 -0.242 0.000 0.759 78 L CB -0.620 41.090 42.059 -0.582 0.000 0.892 78 L HN 0.344 nan 8.230 nan 0.000 0.436 79 F N 0.596 120.522 119.950 -0.039 0.000 2.147 79 F HA -0.261 4.271 4.527 0.009 0.000 0.301 79 F C 2.735 178.528 175.800 -0.011 0.000 1.084 79 F CA 1.781 59.769 58.000 -0.019 0.000 1.268 79 F CB -1.446 37.535 39.000 -0.031 0.000 1.009 79 F HN 0.359 nan 8.300 nan 0.000 0.486 80 E N 0.623 120.915 120.200 0.154 0.000 2.012 80 E HA -0.307 4.049 4.350 0.009 0.000 0.197 80 E C 2.066 178.687 176.600 0.035 0.000 1.007 80 E CA 1.562 58.009 56.400 0.079 0.000 0.816 80 E CB -1.226 28.508 29.700 0.056 0.000 0.762 80 E HN 0.600 nan 8.360 nan 0.000 0.451 81 Q N -0.212 119.593 119.800 0.008 0.000 2.096 81 Q HA -0.177 4.169 4.340 0.009 0.000 0.208 81 Q C 2.481 178.475 176.000 -0.011 0.000 0.993 81 Q CA 2.189 57.983 55.803 -0.015 0.000 0.862 81 Q CB -0.442 28.280 28.738 -0.027 0.000 0.915 81 Q HN 0.572 nan 8.270 nan 0.000 0.416 82 A N 0.492 123.312 122.820 -0.001 0.000 1.873 82 A HA -0.250 4.075 4.320 0.009 0.000 0.218 82 A C 2.277 179.881 177.584 0.034 0.000 1.193 82 A CA 2.150 54.193 52.037 0.010 0.000 0.629 82 A CB -0.941 18.068 19.000 0.015 0.000 0.826 82 A HN 0.571 nan 8.150 nan 0.000 0.447 83 S N -0.142 115.593 115.700 0.058 0.000 2.378 83 S HA -0.232 4.243 4.470 0.009 0.000 0.221 83 S C 2.515 177.139 174.600 0.040 0.000 1.037 83 S CA 2.615 60.849 58.200 0.057 0.000 1.069 83 S CB -1.164 62.072 63.200 0.061 0.000 1.006 83 S HN 0.924 nan 8.310 nan 0.000 0.423 84 R N 1.628 122.134 120.500 0.011 0.000 2.162 84 R HA -0.133 4.212 4.340 0.009 0.000 0.245 84 R C 2.370 178.641 176.300 -0.048 0.000 1.129 84 R CA 2.262 58.333 56.100 -0.048 0.000 0.940 84 R CB -2.050 28.201 30.300 -0.081 0.000 0.875 84 R HN 0.543 nan 8.270 nan 0.000 0.437 85 L N -0.487 120.722 121.223 -0.023 0.000 2.131 85 L HA -0.088 4.257 4.340 0.009 0.000 0.210 85 L C 3.051 179.975 176.870 0.090 0.000 1.092 85 L CA 1.486 56.325 54.840 -0.002 0.000 0.759 85 L CB -0.565 41.456 42.059 -0.062 0.000 0.903 85 L HN 0.607 nan 8.230 nan 0.000 0.435 86 A N -0.329 122.535 122.820 0.073 0.000 2.030 86 A HA 0.016 4.341 4.320 0.009 0.000 0.215 86 A C 2.354 180.016 177.584 0.130 0.000 1.164 86 A CA 1.088 53.179 52.037 0.090 0.000 0.697 86 A CB -0.385 18.642 19.000 0.045 0.000 0.827 86 A HN 0.388 nan 8.150 nan 0.000 0.457 87 E N -0.078 120.206 120.200 0.141 0.000 2.031 87 E HA -0.254 4.101 4.350 0.009 0.000 0.193 87 E C 1.897 178.645 176.600 0.247 0.000 0.994 87 E CA 1.800 58.303 56.400 0.171 0.000 0.800 87 E CB -0.986 28.820 29.700 0.177 0.000 0.752 87 E HN 0.762 nan 8.360 nan 0.000 0.447 88 H N -0.984 118.148 119.070 0.103 0.000 2.326 88 H HA 0.157 4.718 4.556 0.009 0.000 0.301 88 H C 0.312 175.621 175.328 -0.031 0.000 1.081 88 H CA 1.098 57.167 56.048 0.034 0.000 1.334 88 H CB -0.361 29.436 29.762 0.058 0.000 1.385 88 H HN 0.507 nan 8.280 nan 0.000 0.504 89 Y N -0.175 120.205 120.300 0.132 0.000 2.480 89 Y HA 0.201 4.756 4.550 0.008 0.000 0.323 89 Y C 1.805 177.729 175.900 0.040 0.000 1.267 89 Y CA -0.514 57.629 58.100 0.071 0.000 1.336 89 Y CB 0.811 39.312 38.460 0.069 0.000 1.361 89 Y HN 0.198 nan 8.280 nan 0.000 0.518 90 E N -1.095 119.225 120.200 0.201 0.000 2.121 90 E HA 0.110 4.465 4.350 0.009 0.000 0.194 90 E C -0.393 176.247 176.600 0.065 0.000 0.940 90 E CA 0.261 56.720 56.400 0.099 0.000 0.884 90 E CB -0.332 29.406 29.700 0.063 0.000 0.874 90 E HN 0.425 nan 8.360 nan 0.000 0.471 91 T N 2.132 116.734 114.554 0.081 0.000 2.739 91 T HA 0.431 4.786 4.350 0.009 0.000 0.298 91 T C -0.614 174.086 174.700 -0.000 0.000 0.929 91 T CA -0.550 61.556 62.100 0.009 0.000 1.014 91 T CB 1.074 70.001 68.868 0.097 0.000 0.914 91 T HN 0.035 nan 8.240 nan 0.000 0.509 92 V N 4.773 124.610 119.914 -0.129 0.000 2.378 92 V HA 0.458 4.584 4.120 0.009 0.000 0.288 92 V C -0.536 175.414 176.094 -0.241 0.000 1.016 92 V CA -0.957 61.284 62.300 -0.098 0.000 0.840 92 V CB 0.729 32.518 31.823 -0.056 0.000 0.994 92 V HN 0.745 nan 8.190 nan 0.000 0.431 93 F N 4.811 124.733 119.950 -0.047 0.000 2.408 93 F HA 0.602 5.134 4.527 0.008 0.000 0.344 93 F C 0.101 175.856 175.800 -0.075 0.000 1.112 93 F CA -0.587 57.378 58.000 -0.057 0.000 1.096 93 F CB 1.591 40.560 39.000 -0.052 0.000 1.129 93 F HN 0.260 nan 8.300 nan 0.000 0.486 94 I N 4.901 125.508 120.570 0.063 0.000 2.337 94 I HA 0.266 4.441 4.170 0.009 0.000 0.285 94 I C -0.310 175.784 176.117 -0.038 0.000 1.041 94 I CA -0.071 61.211 61.300 -0.029 0.000 1.199 94 I CB 0.506 38.418 38.000 -0.145 0.000 1.370 94 I HN 0.368 nan 8.210 nan 0.000 0.470 95 I N 6.573 127.135 120.570 -0.012 0.000 2.396 95 I HA 0.196 4.372 4.170 0.009 0.000 0.289 95 I C -0.177 175.882 176.117 -0.097 0.000 1.056 95 I CA -0.353 60.919 61.300 -0.047 0.000 1.365 95 I CB 0.720 38.690 38.000 -0.050 0.000 1.407 95 I HN 0.134 nan 8.210 nan 0.000 0.509 96 V N 6.512 126.344 119.914 -0.136 0.000 2.435 96 V HA 0.225 4.351 4.120 0.009 0.000 0.290 96 V C 0.073 176.118 176.094 -0.082 0.000 1.030 96 V CA -0.590 61.614 62.300 -0.160 0.000 0.881 96 V CB 1.696 33.339 31.823 -0.300 0.000 0.983 96 V HN 0.685 nan 8.190 nan 0.000 0.445 97 E N 3.294 123.468 120.200 -0.044 0.000 2.174 97 E HA 0.576 4.932 4.350 0.009 0.000 0.282 97 E C 0.494 177.094 176.600 -0.000 0.000 0.992 97 E CA 0.804 57.193 56.400 -0.018 0.000 0.803 97 E CB 1.118 30.817 29.700 -0.002 0.000 1.090 97 E HN 1.001 nan 8.360 nan 0.000 0.396 98 G N 4.495 113.293 108.800 -0.003 0.000 2.466 98 G HA2 -0.188 3.778 3.960 0.009 0.000 0.218 98 G HA3 -0.188 3.778 3.960 0.009 0.000 0.218 98 G C -2.686 172.220 174.900 0.010 0.000 1.237 98 G CA -0.566 44.539 45.100 0.009 0.000 0.954 98 G HN 0.557 nan 8.290 nan 0.000 0.580 99 P HA 0.385 nan 4.420 nan 0.000 0.286 99 P C -2.006 175.318 177.300 0.039 0.000 1.269 99 P CA -1.440 61.676 63.100 0.028 0.000 0.787 99 P CB 1.160 32.880 31.700 0.034 0.000 0.920 100 P HA -0.166 nan 4.420 nan 0.000 0.217 100 P C 0.039 177.382 177.300 0.073 0.000 1.158 100 P CA 1.635 64.758 63.100 0.039 0.000 0.887 100 P CB -0.133 31.587 31.700 0.033 0.000 0.792 101 V N -3.996 115.967 119.914 0.081 0.000 2.380 101 V HA 0.448 4.574 4.120 0.009 0.000 0.286 101 V C -2.527 173.640 176.094 0.122 0.000 1.015 101 V CA -2.713 59.655 62.300 0.114 0.000 0.834 101 V CB 0.769 32.661 31.823 0.115 0.000 1.009 101 V HN -0.140 nan 8.190 nan 0.000 0.428 102 P HA 0.345 nan 4.420 nan 0.000 0.270 102 P C 1.106 178.496 177.300 0.150 0.000 1.227 102 P CA 0.093 63.288 63.100 0.159 0.000 0.788 102 P CB 0.595 32.430 31.700 0.225 0.000 0.926 103 R N 0.548 121.100 120.500 0.087 0.000 2.275 103 R HA -0.049 4.296 4.340 0.009 0.000 0.199 103 R C 2.174 178.473 176.300 -0.001 0.000 0.989 103 R CA 1.209 57.338 56.100 0.047 0.000 1.016 103 R CB -1.374 28.940 30.300 0.023 0.000 0.918 103 R HN 0.261 nan 8.270 nan 0.000 0.473 104 R N -0.745 119.727 120.500 -0.047 0.000 2.235 104 R HA 0.022 4.367 4.340 0.009 0.000 0.213 104 R C 0.353 176.396 176.300 -0.428 0.000 1.059 104 R CA 1.413 57.352 56.100 -0.268 0.000 0.997 104 R CB -0.578 29.487 30.300 -0.392 0.000 0.884 104 R HN 0.822 nan 8.270 nan 0.000 0.462 105 Y N -1.805 118.518 120.300 0.038 0.000 2.715 105 Y HA 0.403 4.959 4.550 0.010 0.000 0.255 105 Y C 1.378 177.318 175.900 0.067 0.000 1.139 105 Y CA 0.049 58.182 58.100 0.056 0.000 1.151 105 Y CB 0.236 38.780 38.460 0.140 0.000 1.201 105 Y HN 0.155 nan 8.280 nan 0.000 0.556 106 R N 1.355 121.941 120.500 0.144 0.000 4.980 106 R HA 0.502 4.848 4.340 0.009 0.000 0.190 106 R C 1.161 177.513 176.300 0.086 0.000 2.095 106 R CA 0.720 56.885 56.100 0.109 0.000 1.717 106 R CB -1.356 28.985 30.300 0.069 0.000 1.337 106 R HN 0.636 nan 8.270 nan 0.000 0.820 107 G N -0.672 108.194 108.800 0.111 0.000 4.130 107 G HA2 -0.017 3.949 3.960 0.009 0.000 0.162 107 G HA3 -0.017 3.949 3.960 0.009 0.000 0.162 107 G C 0.867 175.837 174.900 0.116 0.000 1.099 107 G CA -0.474 44.678 45.100 0.086 0.000 0.889 107 G HN 0.314 nan 8.290 nan 0.000 0.547 108 R N 1.945 122.548 120.500 0.171 0.000 2.391 108 R HA 0.084 4.430 4.340 0.009 0.000 0.225 108 R C 1.788 178.270 176.300 0.304 0.000 1.079 108 R CA 0.661 56.915 56.100 0.257 0.000 1.147 108 R CB -0.077 30.401 30.300 0.297 0.000 1.103 108 R HN 0.723 nan 8.270 nan 0.000 0.499 109 E N -0.517 119.797 120.200 0.191 0.000 2.442 109 E HA -0.096 4.260 4.350 0.009 0.000 0.195 109 E C 1.803 178.466 176.600 0.104 0.000 1.030 109 E CA 0.595 57.079 56.400 0.140 0.000 0.869 109 E CB -0.329 29.439 29.700 0.113 0.000 0.857 109 E HN 0.149 nan 8.360 nan 0.000 0.505 110 R N 2.148 122.712 120.500 0.107 0.000 2.112 110 R HA -0.189 4.156 4.340 0.009 0.000 0.242 110 R C 2.528 178.871 176.300 0.072 0.000 1.137 110 R CA 2.668 58.817 56.100 0.082 0.000 0.944 110 R CB -1.949 28.399 30.300 0.080 0.000 0.857 110 R HN 0.577 nan 8.270 nan 0.000 0.435 111 S N 0.456 116.208 115.700 0.087 0.000 2.414 111 S HA 0.053 4.528 4.470 0.009 0.000 0.227 111 S C 2.183 176.774 174.600 -0.015 0.000 1.022 111 S CA 0.917 59.141 58.200 0.040 0.000 0.958 111 S CB -0.159 63.069 63.200 0.047 0.000 0.797 111 S HN 0.380 nan 8.310 nan 0.000 0.493 112 L N 1.238 122.444 121.223 -0.028 0.000 1.941 112 L HA -0.207 4.139 4.340 0.009 0.000 0.224 112 L C 3.280 180.183 176.870 0.054 0.000 1.081 112 L CA 2.945 57.755 54.840 -0.051 0.000 0.784 112 L CB -1.572 40.493 42.059 0.011 0.000 0.894 112 L HN 0.650 nan 8.230 nan 0.000 0.436 113 Y N -1.243 119.097 120.300 0.067 0.000 2.421 113 Y HA 0.038 4.593 4.550 0.009 0.000 0.292 113 Y C 2.451 178.390 175.900 0.066 0.000 1.136 113 Y CA 1.534 59.677 58.100 0.070 0.000 1.255 113 Y CB -1.003 37.489 38.460 0.054 0.000 0.991 113 Y HN 0.399 nan 8.280 nan 0.000 0.552 114 A N 0.487 123.342 122.820 0.060 0.000 1.930 114 A HA 0.161 4.486 4.320 0.009 0.000 0.217 114 A C 2.672 180.310 177.584 0.091 0.000 1.175 114 A CA 1.772 53.844 52.037 0.059 0.000 0.627 114 A CB -1.112 17.915 19.000 0.045 0.000 0.815 114 A HN 1.210 nan 8.150 nan 0.000 0.443 115 A N -0.178 122.711 122.820 0.115 0.000 1.877 115 A HA -0.117 4.208 4.320 0.009 0.000 0.216 115 A C 2.259 179.976 177.584 0.222 0.000 1.186 115 A CA 1.791 53.957 52.037 0.215 0.000 0.620 115 A CB -0.583 18.482 19.000 0.107 0.000 0.822 115 A HN 0.536 nan 8.150 nan 0.000 0.443 116 M N -0.375 119.335 119.600 0.184 0.000 2.065 116 M HA -0.197 4.289 4.480 0.009 0.000 0.259 116 M C 2.600 178.945 176.300 0.074 0.000 1.071 116 M CA 1.691 57.058 55.300 0.111 0.000 1.109 116 M CB -0.696 31.936 32.600 0.054 0.000 1.313 116 M HN 0.452 nan 8.290 nan 0.000 0.408 117 A N 0.633 123.491 122.820 0.064 0.000 1.915 117 A HA -0.231 4.095 4.320 0.009 0.000 0.220 117 A C 2.398 180.016 177.584 0.057 0.000 1.198 117 A CA 2.666 54.731 52.037 0.047 0.000 0.647 117 A CB -1.244 17.781 19.000 0.041 0.000 0.825 117 A HN 0.576 nan 8.150 nan 0.000 0.456 118 A N -0.456 122.419 122.820 0.091 0.000 1.841 118 A HA -0.085 4.240 4.320 0.009 0.000 0.216 118 A C 2.206 179.862 177.584 0.120 0.000 1.199 118 A CA 1.597 53.697 52.037 0.106 0.000 0.621 118 A CB -0.836 18.255 19.000 0.151 0.000 0.835 118 A HN 0.501 nan 8.150 nan 0.000 0.445 119 L N -0.997 120.325 121.223 0.164 0.000 1.997 119 L HA -0.357 3.988 4.340 0.009 0.000 0.216 119 L C 3.022 179.920 176.870 0.046 0.000 1.074 119 L CA 2.260 57.171 54.840 0.119 0.000 0.763 119 L CB -0.737 41.371 42.059 0.082 0.000 0.890 119 L HN 0.550 nan 8.230 nan 0.000 0.434 120 Q N -0.480 119.332 119.800 0.020 0.000 1.975 120 Q HA -0.233 4.113 4.340 0.009 0.000 0.205 120 Q C 2.377 178.374 176.000 -0.005 0.000 0.990 120 Q CA 1.648 57.443 55.803 -0.014 0.000 0.845 120 Q CB -0.212 28.515 28.738 -0.019 0.000 0.913 120 Q HN 0.444 nan 8.270 nan 0.000 0.420 121 L N 0.314 121.543 121.223 0.009 0.000 2.083 121 L HA -0.232 4.113 4.340 0.009 0.000 0.209 121 L C 1.411 178.288 176.870 0.012 0.000 1.083 121 L CA 1.387 56.232 54.840 0.008 0.000 0.752 121 L CB -0.162 41.903 42.059 0.011 0.000 0.899 121 L HN 0.305 nan 8.230 nan 0.000 0.433 122 D N -2.367 118.049 120.400 0.027 0.000 2.183 122 D HA -0.140 4.505 4.640 0.009 0.000 0.205 122 D C 1.128 177.446 176.300 0.029 0.000 0.962 122 D CA 0.946 54.963 54.000 0.029 0.000 0.849 122 D CB 0.120 40.944 40.800 0.041 0.000 0.978 122 D HN 0.137 nan 8.370 nan 0.000 0.488 123 Y N -1.258 119.061 120.300 0.032 0.000 2.696 123 Y HA 0.418 4.974 4.550 0.009 0.000 0.260 123 Y C 1.794 177.696 175.900 0.005 0.000 1.165 123 Y CA -0.469 57.649 58.100 0.030 0.000 1.189 123 Y CB 0.302 38.795 38.460 0.055 0.000 1.180 123 Y HN 0.237 nan 8.280 nan 0.000 0.538 124 G N 0.623 109.416 108.800 -0.011 0.000 2.196 124 G HA2 -0.337 3.629 3.960 0.009 0.000 0.268 124 G HA3 -0.337 3.629 3.960 0.009 0.000 0.268 124 G C 0.272 175.126 174.900 -0.077 0.000 0.975 124 G CA 0.537 45.617 45.100 -0.033 0.000 0.648 124 G HN 0.564 nan 8.290 nan 0.000 0.538 125 I N 1.115 121.639 120.570 -0.077 0.000 2.752 125 I HA 0.422 4.597 4.170 0.009 0.000 0.287 125 I C 1.209 177.211 176.117 -0.191 0.000 1.188 125 I CA 0.550 61.773 61.300 -0.129 0.000 1.427 125 I CB 0.450 38.402 38.000 -0.080 0.000 1.365 125 I HN 0.448 nan 8.210 nan 0.000 0.585 126 R N 6.852 127.147 120.500 -0.341 0.000 2.338 126 R HA 0.759 5.104 4.340 0.009 0.000 0.317 126 R C -1.262 174.918 176.300 -0.199 0.000 0.968 126 R CA -0.542 55.331 56.100 -0.378 0.000 0.849 126 R CB 1.068 30.857 30.300 -0.852 0.000 1.128 126 R HN 0.677 nan 8.270 nan 0.000 0.448 127 L N 3.936 125.114 121.223 -0.075 0.000 2.372 127 L HA 0.546 4.891 4.340 0.009 0.000 0.273 127 L C -0.405 176.464 176.870 -0.002 0.000 0.989 127 L CA -0.708 54.104 54.840 -0.046 0.000 0.841 127 L CB 1.829 43.821 42.059 -0.112 0.000 1.225 127 L HN 0.689 nan 8.230 nan 0.000 0.414 128 M N 2.797 122.421 119.600 0.040 0.000 2.368 128 M HA 0.309 4.794 4.480 0.009 0.000 0.311 128 M C -0.271 175.995 176.300 -0.057 0.000 1.168 128 M CA -0.199 55.105 55.300 0.007 0.000 1.044 128 M CB 1.179 33.786 32.600 0.010 0.000 1.506 128 M HN 0.506 nan 8.290 nan 0.000 0.475 129 N N 1.027 119.695 118.700 -0.054 0.000 2.442 129 N HA 0.334 5.080 4.740 0.009 0.000 0.274 129 N C -1.335 174.147 175.510 -0.047 0.000 1.002 129 N CA -0.131 52.880 53.050 -0.065 0.000 0.910 129 N CB 1.625 40.077 38.487 -0.058 0.000 1.244 129 N HN 0.732 nan 8.380 nan 0.000 0.492 130 T N -0.481 114.043 114.554 -0.050 0.000 2.928 130 T HA 0.471 4.826 4.350 0.009 0.000 0.284 130 T C 1.202 175.884 174.700 -0.030 0.000 1.008 130 T CA -0.608 61.467 62.100 -0.042 0.000 1.057 130 T CB 1.572 70.409 68.868 -0.052 0.000 1.018 130 T HN 0.456 nan 8.240 nan 0.000 0.493 131 M N 0.932 120.518 119.600 -0.023 0.000 2.453 131 M HA 0.388 4.874 4.480 0.009 0.000 0.239 131 M C 0.279 176.574 176.300 -0.008 0.000 1.151 131 M CA 0.227 55.520 55.300 -0.012 0.000 0.989 131 M CB -1.346 31.249 32.600 -0.008 0.000 1.548 131 M HN 1.019 nan 8.290 nan 0.000 0.479 132 D N -3.751 116.641 120.400 -0.014 0.000 2.804 132 D HA 0.200 4.845 4.640 0.009 0.000 0.309 132 D C -2.969 173.320 176.300 -0.017 0.000 1.311 132 D CA -0.404 53.589 54.000 -0.011 0.000 0.765 132 D CB 0.180 40.973 40.800 -0.011 0.000 1.293 132 D HN -0.028 nan 8.370 nan 0.000 0.434 133 P HA -0.095 nan 4.420 nan 0.000 0.214 133 P C 1.499 178.776 177.300 -0.037 0.000 1.163 133 P CA 3.535 66.625 63.100 -0.017 0.000 0.889 133 P CB -0.202 31.494 31.700 -0.006 0.000 0.790 134 K N -0.108 120.271 120.400 -0.036 0.000 2.063 134 K HA -0.088 4.237 4.320 0.009 0.000 0.208 134 K C 2.420 178.983 176.600 -0.061 0.000 1.048 134 K CA 1.983 58.242 56.287 -0.047 0.000 0.928 134 K CB -2.176 30.302 32.500 -0.036 0.000 0.713 134 K HN 0.271 nan 8.250 nan 0.000 0.442 135 G N 1.160 109.928 108.800 -0.053 0.000 2.586 135 G HA2 -0.343 3.623 3.960 0.009 0.000 0.218 135 G HA3 -0.343 3.623 3.960 0.009 0.000 0.218 135 G C 2.028 176.877 174.900 -0.085 0.000 1.216 135 G CA 2.454 47.518 45.100 -0.060 0.000 0.786 135 G HN 0.511 nan 8.290 nan 0.000 0.583 136 T N 2.003 116.506 114.554 -0.085 0.000 2.564 136 T HA -0.256 4.099 4.350 0.009 0.000 0.264 136 T C 2.704 177.301 174.700 -0.170 0.000 1.100 136 T CA 2.690 64.719 62.100 -0.117 0.000 1.171 136 T CB -0.887 67.929 68.868 -0.087 0.000 0.863 136 T HN 0.523 nan 8.240 nan 0.000 0.430 137 A N 0.875 123.603 122.820 -0.152 0.000 1.978 137 A HA 0.021 4.347 4.320 0.009 0.000 0.220 137 A C 2.419 179.908 177.584 -0.159 0.000 1.170 137 A CA 1.294 53.225 52.037 -0.177 0.000 0.636 137 A CB -0.891 18.036 19.000 -0.121 0.000 0.810 137 A HN 0.506 nan 8.150 nan 0.000 0.448 138 L N -0.952 120.197 121.223 -0.124 0.000 2.027 138 L HA -0.145 4.201 4.340 0.009 0.000 0.206 138 L C 2.580 179.369 176.870 -0.136 0.000 1.074 138 L CA 1.015 55.788 54.840 -0.111 0.000 0.745 138 L CB -0.465 41.544 42.059 -0.083 0.000 0.898 138 L HN 0.258 nan 8.230 nan 0.000 0.433 139 V N 0.523 120.346 119.914 -0.153 0.000 2.255 139 V HA -0.344 3.782 4.120 0.009 0.000 0.247 139 V C 2.287 178.235 176.094 -0.244 0.000 1.051 139 V CA 2.211 64.396 62.300 -0.191 0.000 1.018 139 V CB -0.316 31.391 31.823 -0.192 0.000 0.641 139 V HN 0.326 nan 8.190 nan 0.000 0.445 140 I N -0.339 120.068 120.570 -0.272 0.000 2.226 140 I HA -0.237 3.939 4.170 0.009 0.000 0.245 140 I C 2.574 178.545 176.117 -0.243 0.000 1.100 140 I CA 1.832 62.941 61.300 -0.318 0.000 1.374 140 I CB -0.542 37.179 38.000 -0.465 0.000 1.057 140 I HN 0.455 nan 8.210 nan 0.000 0.413 141 E N 1.201 121.282 120.200 -0.198 0.000 2.023 141 E HA -0.263 4.093 4.350 0.009 0.000 0.196 141 E C 2.299 178.821 176.600 -0.129 0.000 1.003 141 E CA 1.909 58.221 56.400 -0.145 0.000 0.809 141 E CB -0.041 29.589 29.700 -0.117 0.000 0.755 141 E HN 0.303 nan 8.360 nan 0.000 0.449 142 S N 0.285 115.906 115.700 -0.132 0.000 2.381 142 S HA -0.216 4.260 4.470 0.009 0.000 0.230 142 S C 1.973 176.498 174.600 -0.124 0.000 1.052 142 S CA 1.626 59.756 58.200 -0.117 0.000 1.068 142 S CB -0.281 62.844 63.200 -0.125 0.000 0.918 142 S HN 0.257 nan 8.310 nan 0.000 0.448 143 L N 0.475 121.593 121.223 -0.174 0.000 2.007 143 L HA -0.035 4.310 4.340 0.009 0.000 0.205 143 L C 2.764 179.568 176.870 -0.109 0.000 1.073 143 L CA 1.041 55.775 54.840 -0.177 0.000 0.744 143 L CB -0.971 40.903 42.059 -0.307 0.000 0.898 143 L HN 0.323 nan 8.230 nan 0.000 0.435 144 A N 0.446 123.198 122.820 -0.114 0.000 1.870 144 A HA -0.311 4.015 4.320 0.009 0.000 0.219 144 A C 2.354 179.901 177.584 -0.062 0.000 1.286 144 A CA 2.297 54.285 52.037 -0.081 0.000 0.682 144 A CB -0.814 18.129 19.000 -0.094 0.000 0.844 144 A HN 0.322 nan 8.150 nan 0.000 0.460 145 R N -0.457 120.004 120.500 -0.066 0.000 2.162 145 R HA -0.193 4.153 4.340 0.009 0.000 0.245 145 R C 1.849 178.126 176.300 -0.039 0.000 1.129 145 R CA 1.706 57.775 56.100 -0.051 0.000 0.940 145 R CB -1.503 28.765 30.300 -0.054 0.000 0.875 145 R HN 0.637 nan 8.270 nan 0.000 0.437 146 L N 1.884 123.081 121.223 -0.044 0.000 2.821 146 L HA -0.037 4.309 4.340 0.009 0.000 0.254 146 L C 0.832 177.694 176.870 -0.013 0.000 1.151 146 L CA 0.563 55.387 54.840 -0.027 0.000 0.937 146 L CB -0.342 41.700 42.059 -0.029 0.000 1.141 146 L HN 0.268 nan 8.230 nan 0.000 0.425 147 S N -3.771 111.920 115.700 -0.014 0.000 2.684 147 S HA 0.034 4.509 4.470 0.009 0.000 0.268 147 S C 0.822 175.421 174.600 -0.002 0.000 1.075 147 S CA -0.402 57.798 58.200 0.000 0.000 1.184 147 S CB 0.520 63.727 63.200 0.011 0.000 1.129 147 S HN 0.263 nan 8.310 nan 0.000 0.630 148 T N 3.791 118.338 114.554 -0.012 0.000 3.598 148 T HA 0.532 4.888 4.350 0.009 0.000 0.343 148 T C -0.290 174.403 174.700 -0.012 0.000 1.697 148 T CA -0.623 61.470 62.100 -0.011 0.000 1.247 148 T CB -0.542 68.315 68.868 -0.018 0.000 1.210 148 T HN 0.598 nan 8.240 nan 0.000 0.820 149 R N -0.264 120.232 120.500 -0.007 0.000 2.518 149 R HA 0.493 4.839 4.340 0.009 0.000 0.287 149 R C -1.097 175.202 176.300 -0.002 0.000 1.135 149 R CA -1.129 54.967 56.100 -0.007 0.000 0.967 149 R CB 0.697 30.992 30.300 -0.008 0.000 1.212 149 R HN 0.179 nan 8.270 nan 0.000 0.422 150 E N 1.772 121.971 120.200 -0.003 0.000 2.696 150 E HA 0.195 4.551 4.350 0.009 0.000 0.270 150 E C 1.068 177.668 176.600 -0.000 0.000 0.958 150 E CA 0.984 57.384 56.400 -0.001 0.000 0.964 150 E CB 0.084 29.783 29.700 -0.003 0.000 0.948 150 E HN 0.953 nan 8.360 nan 0.000 0.472 151 G N 1.099 109.900 108.800 0.001 0.000 2.380 151 G HA2 -0.161 3.805 3.960 0.009 0.000 0.197 151 G HA3 -0.161 3.805 3.960 0.009 0.000 0.197 151 G C 0.883 175.786 174.900 0.005 0.000 1.001 151 G CA 0.007 45.109 45.100 0.002 0.000 0.668 151 G HN 0.988 nan 8.290 nan 0.000 0.483 152 G N -0.229 108.575 108.800 0.007 0.000 3.088 152 G HA2 0.484 4.449 3.960 0.009 0.000 0.217 152 G HA3 0.484 4.449 3.960 0.009 0.000 0.217 152 G C 0.380 175.286 174.900 0.010 0.000 1.159 152 G CA 0.654 45.760 45.100 0.010 0.000 0.760 152 G HN 0.485 nan 8.290 nan 0.000 0.550 153 Q N -0.012 119.792 119.800 0.008 0.000 2.289 153 Q HA 0.351 4.697 4.340 0.009 0.000 0.270 153 Q C -0.771 175.231 176.000 0.004 0.000 1.038 153 Q CA -0.736 55.072 55.803 0.008 0.000 0.812 153 Q CB 2.377 31.121 28.738 0.009 0.000 1.300 153 Q HN 0.061 nan 8.270 nan 0.000 0.427 154 R N 2.102 122.604 120.500 0.004 0.000 2.340 154 R HA 0.420 4.766 4.340 0.009 0.000 0.300 154 R C -0.520 175.777 176.300 -0.006 0.000 1.069 154 R CA -0.100 55.998 56.100 -0.002 0.000 0.984 154 R CB 0.643 30.942 30.300 -0.001 0.000 1.003 154 R HN 0.544 nan 8.270 nan 0.000 0.459 155 I N 3.995 124.557 120.570 -0.014 0.000 2.405 155 I HA 0.170 4.345 4.170 0.009 0.000 0.280 155 I C -0.342 175.750 176.117 -0.043 0.000 1.027 155 I CA -0.657 60.632 61.300 -0.018 0.000 1.161 155 I CB 1.670 39.664 38.000 -0.010 0.000 1.300 155 I HN 0.176 nan 8.210 nan 0.000 0.463 156 V N 7.047 126.922 119.914 -0.064 0.000 2.607 156 V HA 0.370 4.495 4.120 0.009 0.000 0.289 156 V C 0.351 176.346 176.094 -0.164 0.000 1.053 156 V CA -0.339 61.870 62.300 -0.151 0.000 0.996 156 V CB 1.786 33.471 31.823 -0.230 0.000 0.995 156 V HN 0.457 nan 8.190 nan 0.000 0.476 157 I N 4.453 124.904 120.570 -0.197 0.000 2.502 157 I HA 0.321 4.496 4.170 0.009 0.000 0.276 157 I C -0.274 175.764 176.117 -0.130 0.000 1.057 157 I CA -0.467 60.764 61.300 -0.115 0.000 1.163 157 I CB 0.381 38.354 38.000 -0.045 0.000 1.288 157 I HN 0.620 nan 8.210 nan 0.000 0.479 158 H N 5.548 124.644 119.070 0.042 0.000 2.722 158 H HA 0.204 4.768 4.556 0.014 0.000 0.328 158 H C 0.053 175.418 175.328 0.062 0.000 1.067 158 H CA -0.194 55.886 56.048 0.055 0.000 1.447 158 H CB 1.242 31.048 29.762 0.074 0.000 1.469 158 H HN 0.532 nan 8.280 nan 0.000 0.544 159 K N 2.109 122.610 120.400 0.169 0.000 2.118 159 K HA 0.409 4.734 4.320 0.009 0.000 0.240 159 K C -0.372 176.306 176.600 0.130 0.000 1.035 159 K CA -0.628 55.731 56.287 0.120 0.000 0.899 159 K CB 1.274 33.816 32.500 0.070 0.000 1.085 159 K HN 0.354 nan 8.250 nan 0.000 0.498 160 K N 0.729 121.179 120.400 0.083 0.000 2.316 160 K HA 0.354 4.679 4.320 0.009 0.000 0.251 160 K C -2.510 174.029 176.600 -0.101 0.000 0.934 160 K CA -2.227 54.082 56.287 0.037 0.000 0.802 160 K CB 1.578 34.154 32.500 0.126 0.000 1.171 160 K HN 0.506 nan 8.250 nan 0.000 0.426 161 P HA -0.007 nan 4.420 nan 0.000 0.264 161 P C -0.794 176.346 177.300 -0.268 0.000 1.183 161 P CA 0.013 62.889 63.100 -0.374 0.000 0.763 161 P CB 0.403 31.683 31.700 -0.700 0.000 0.807 162 R N 1.502 121.914 120.500 -0.146 0.000 2.893 162 R HA 0.508 4.853 4.340 0.009 0.000 0.243 162 R C 0.229 176.463 176.300 -0.111 0.000 1.481 162 R CA 0.076 56.145 56.100 -0.051 0.000 1.250 162 R CB -1.280 29.013 30.300 -0.011 0.000 1.213 162 R HN 0.619 nan 8.270 nan 0.000 0.609 163 L N 0.309 121.398 121.223 -0.222 0.000 2.334 163 L HA 0.871 5.217 4.340 0.009 0.000 0.277 163 L C 1.450 178.266 176.870 -0.091 0.000 1.075 163 L CA -0.013 54.572 54.840 -0.427 0.000 0.804 163 L CB 0.611 41.917 42.059 -1.254 0.000 1.174 163 L HN 0.884 nan 8.230 nan 0.000 0.438 164 S N 0.838 116.486 115.700 -0.086 0.000 2.289 164 S HA 0.173 4.648 4.470 0.009 0.000 0.193 164 S C 0.897 175.559 174.600 0.104 0.000 1.002 164 S CA 0.631 58.853 58.200 0.036 0.000 0.951 164 S CB -0.406 62.795 63.200 0.001 0.000 0.920 164 S HN 0.912 nan 8.310 nan 0.000 0.502 165 D N 1.088 121.521 120.400 0.054 0.000 2.601 165 D HA 0.144 4.790 4.640 0.009 0.000 0.229 165 D C 1.393 177.812 176.300 0.199 0.000 1.140 165 D CA 0.248 54.300 54.000 0.088 0.000 0.862 165 D CB 0.737 41.562 40.800 0.043 0.000 1.192 165 D HN 0.055 nan 8.370 nan 0.000 0.480 166 V N 2.770 122.799 119.914 0.191 0.000 2.380 166 V HA -0.337 3.789 4.120 0.009 0.000 0.251 166 V C 2.798 179.020 176.094 0.212 0.000 1.063 166 V CA 2.817 65.251 62.300 0.223 0.000 1.055 166 V CB -0.846 31.051 31.823 0.122 0.000 0.657 166 V HN 0.704 nan 8.190 nan 0.000 0.455 167 R N -0.122 120.452 120.500 0.124 0.000 2.189 167 R HA -0.038 4.307 4.340 0.009 0.000 0.218 167 R C 2.178 178.518 176.300 0.065 0.000 1.074 167 R CA 1.955 58.105 56.100 0.083 0.000 0.991 167 R CB -1.443 28.884 30.300 0.044 0.000 0.883 167 R HN 0.749 nan 8.270 nan 0.000 0.457 168 E N -0.225 119.994 120.200 0.033 0.000 2.015 168 E HA -0.173 4.183 4.350 0.009 0.000 0.191 168 E C 1.973 178.554 176.600 -0.032 0.000 0.991 168 E CA 1.195 57.553 56.400 -0.069 0.000 0.802 168 E CB -0.982 28.596 29.700 -0.203 0.000 0.759 168 E HN 0.851 nan 8.360 nan 0.000 0.447 169 W N 1.325 122.657 121.300 0.054 0.000 2.302 169 W HA -0.269 4.394 4.660 0.004 0.000 0.320 169 W C 2.901 179.505 176.519 0.142 0.000 1.241 169 W CA 1.832 59.241 57.345 0.107 0.000 1.264 169 W CB -0.271 29.236 29.460 0.079 0.000 1.154 169 W HN 0.379 nan 8.180 nan 0.000 0.483 170 Q N -0.129 119.863 119.800 0.320 0.000 2.133 170 Q HA -0.251 4.095 4.340 0.009 0.000 0.208 170 Q C 2.103 178.202 176.000 0.166 0.000 0.991 170 Q CA 2.020 57.946 55.803 0.205 0.000 0.867 170 Q CB -0.871 27.934 28.738 0.112 0.000 0.911 170 Q HN 0.450 nan 8.270 nan 0.000 0.417 171 L N -1.174 120.128 121.223 0.133 0.000 2.131 171 L HA -0.130 4.216 4.340 0.009 0.000 0.206 171 L C 2.362 179.317 176.870 0.141 0.000 1.087 171 L CA 0.747 55.642 54.840 0.091 0.000 0.767 171 L CB -0.574 41.512 42.059 0.045 0.000 0.917 171 L HN 0.162 nan 8.230 nan 0.000 0.441 172 Y N 1.481 121.792 120.300 0.018 0.000 2.070 172 Y HA -0.296 4.258 4.550 0.006 0.000 0.280 172 Y C 2.491 178.462 175.900 0.120 0.000 1.148 172 Y CA 1.596 59.707 58.100 0.017 0.000 1.125 172 Y CB -0.250 38.170 38.460 -0.067 0.000 0.975 172 Y HN -0.018 nan 8.280 nan 0.000 0.492 173 I N -0.393 120.359 120.570 0.303 0.000 2.118 173 I HA -0.378 3.797 4.170 0.009 0.000 0.241 173 I C 2.513 178.791 176.117 0.269 0.000 1.070 173 I CA 1.721 63.179 61.300 0.264 0.000 1.327 173 I CB -0.946 37.288 38.000 0.390 0.000 1.034 173 I HN 0.288 nan 8.210 nan 0.000 0.405 174 L N 0.285 121.666 121.223 0.264 0.000 2.083 174 L HA -0.236 4.109 4.340 0.009 0.000 0.209 174 L C 2.731 179.731 176.870 0.217 0.000 1.083 174 L CA 1.487 56.476 54.840 0.250 0.000 0.752 174 L CB -0.525 41.542 42.059 0.013 0.000 0.899 174 L HN 0.386 nan 8.230 nan 0.000 0.433 175 Q N -0.754 119.103 119.800 0.095 0.000 2.291 175 Q HA -0.153 4.193 4.340 0.009 0.000 0.206 175 Q C 2.191 178.208 176.000 0.028 0.000 0.976 175 Q CA 1.439 57.266 55.803 0.041 0.000 0.875 175 Q CB -0.062 28.667 28.738 -0.015 0.000 0.927 175 Q HN 0.489 nan 8.270 nan 0.000 0.450 176 S N 0.277 115.983 115.700 0.011 0.000 2.447 176 S HA -0.059 4.417 4.470 0.009 0.000 0.233 176 S C 0.365 174.930 174.600 -0.058 0.000 1.006 176 S CA 0.478 58.619 58.200 -0.098 0.000 0.957 176 S CB -0.117 62.982 63.200 -0.169 0.000 0.773 176 S HN 0.189 nan 8.310 nan 0.000 0.507 177 F N 3.363 123.322 119.950 0.015 0.000 2.471 177 F HA 0.254 4.790 4.527 0.015 0.000 0.353 177 F C -1.941 173.878 175.800 0.031 0.000 1.113 177 F CA -2.231 55.801 58.000 0.052 0.000 1.262 177 F CB 0.189 39.268 39.000 0.132 0.000 1.146 177 F HN -0.035 nan 8.300 nan 0.000 0.578 178 P HA 0.191 nan 4.420 nan 0.000 0.271 178 P C 0.521 177.900 177.300 0.131 0.000 1.220 178 P CA 0.667 63.838 63.100 0.118 0.000 0.768 178 P CB 1.227 32.977 31.700 0.084 0.000 0.848 179 G N 3.425 112.276 108.800 0.086 0.000 2.659 179 G HA2 -0.254 3.712 3.960 0.009 0.000 0.212 179 G HA3 -0.254 3.712 3.960 0.009 0.000 0.212 179 G C 0.023 174.961 174.900 0.063 0.000 1.226 179 G CA -0.234 44.909 45.100 0.071 0.000 0.739 179 G HN 0.509 nan 8.290 nan 0.000 0.528 180 I N 3.451 124.073 120.570 0.086 0.000 2.598 180 I HA 0.493 4.669 4.170 0.009 0.000 0.284 180 I C 1.351 177.490 176.117 0.037 0.000 1.140 180 I CA 1.488 62.821 61.300 0.057 0.000 1.420 180 I CB 1.038 39.076 38.000 0.064 0.000 1.387 180 I HN 0.503 nan 8.210 nan 0.000 0.553 181 G N 5.254 114.063 108.800 0.015 0.000 2.938 181 G HA2 0.292 4.258 3.960 0.009 0.000 0.258 181 G HA3 0.292 4.258 3.960 0.009 0.000 0.258 181 G C 0.770 175.669 174.900 -0.002 0.000 1.356 181 G CA -0.452 44.652 45.100 0.007 0.000 1.052 181 G HN 0.450 nan 8.290 nan 0.000 0.550 182 R N -0.757 119.741 120.500 -0.003 0.000 2.075 182 R HA -0.024 4.321 4.340 0.009 0.000 0.232 182 R C 2.557 178.848 176.300 -0.016 0.000 1.126 182 R CA 1.072 57.169 56.100 -0.006 0.000 0.963 182 R CB -0.288 30.010 30.300 -0.003 0.000 0.858 182 R HN 0.420 nan 8.270 nan 0.000 0.435 183 R N 0.060 120.550 120.500 -0.016 0.000 2.057 183 R HA -0.016 4.330 4.340 0.009 0.000 0.229 183 R C 2.094 178.375 176.300 -0.032 0.000 1.136 183 R CA 2.315 58.403 56.100 -0.021 0.000 0.952 183 R CB -1.040 29.250 30.300 -0.016 0.000 0.848 183 R HN 0.123 nan 8.270 nan 0.000 0.430 184 T N 1.014 115.550 114.554 -0.030 0.000 2.685 184 T HA -0.242 4.113 4.350 0.009 0.000 0.268 184 T C 1.783 176.437 174.700 -0.078 0.000 1.034 184 T CA 1.771 63.845 62.100 -0.043 0.000 1.149 184 T CB -0.714 68.136 68.868 -0.030 0.000 0.860 184 T HN 0.439 nan 8.240 nan 0.000 0.449 185 A N 1.840 124.616 122.820 -0.072 0.000 1.859 185 A HA -0.279 4.046 4.320 0.009 0.000 0.218 185 A C 2.195 179.721 177.584 -0.097 0.000 1.209 185 A CA 2.282 54.261 52.037 -0.096 0.000 0.639 185 A CB -0.896 18.076 19.000 -0.047 0.000 0.835 185 A HN 0.647 nan 8.150 nan 0.000 0.450 186 E N -0.785 119.378 120.200 -0.061 0.000 2.097 186 E HA -0.227 4.128 4.350 0.009 0.000 0.196 186 E C 2.348 178.909 176.600 -0.066 0.000 1.000 186 E CA 1.315 57.683 56.400 -0.054 0.000 0.804 186 E CB -0.239 29.439 29.700 -0.037 0.000 0.740 186 E HN 0.510 nan 8.360 nan 0.000 0.454 187 R N 0.457 120.917 120.500 -0.067 0.000 2.083 187 R HA -0.161 4.184 4.340 0.009 0.000 0.237 187 R C 2.464 178.711 176.300 -0.088 0.000 1.137 187 R CA 1.343 57.400 56.100 -0.071 0.000 0.951 187 R CB -0.460 29.805 30.300 -0.058 0.000 0.851 187 R HN 0.253 nan 8.270 nan 0.000 0.434 188 I N 0.950 121.452 120.570 -0.113 0.000 2.127 188 I HA -0.332 3.844 4.170 0.009 0.000 0.241 188 I C 2.362 178.451 176.117 -0.048 0.000 1.075 188 I CA 1.517 62.745 61.300 -0.120 0.000 1.334 188 I CB -0.399 37.332 38.000 -0.448 0.000 1.040 188 I HN 0.176 nan 8.210 nan 0.000 0.405 189 L N 0.267 121.433 121.223 -0.094 0.000 2.131 189 L HA -0.204 4.142 4.340 0.009 0.000 0.210 189 L C 2.467 179.316 176.870 -0.036 0.000 1.092 189 L CA 1.305 56.116 54.840 -0.049 0.000 0.759 189 L CB -0.546 41.481 42.059 -0.053 0.000 0.903 189 L HN 0.260 nan 8.230 nan 0.000 0.435 190 E N 0.044 120.208 120.200 -0.059 0.000 2.012 190 E HA -0.272 4.084 4.350 0.009 0.000 0.197 190 E C 2.629 179.162 176.600 -0.111 0.000 1.007 190 E CA 1.894 58.252 56.400 -0.070 0.000 0.816 190 E CB -0.225 29.433 29.700 -0.070 0.000 0.762 190 E HN 0.448 nan 8.360 nan 0.000 0.451 191 R N 0.444 120.835 120.500 -0.181 0.000 2.091 191 R HA -0.156 4.190 4.340 0.009 0.000 0.238 191 R C 1.954 177.961 176.300 -0.488 0.000 1.136 191 R CA 2.156 58.026 56.100 -0.383 0.000 0.959 191 R CB -1.486 28.484 30.300 -0.551 0.000 0.856 191 R HN 0.210 nan 8.270 nan 0.000 0.437 192 F N -2.092 117.834 119.950 -0.039 0.000 2.453 192 F HA 0.366 4.899 4.527 0.010 0.000 0.284 192 F C 2.409 178.191 175.800 -0.030 0.000 1.065 192 F CA 0.747 58.736 58.000 -0.018 0.000 1.411 192 F CB 0.540 39.555 39.000 0.025 0.000 1.131 192 F HN 0.458 nan 8.300 nan 0.000 0.582 193 G N -0.044 108.822 108.800 0.110 0.000 2.304 193 G HA2 -0.270 3.695 3.960 0.009 0.000 0.252 193 G HA3 -0.270 3.695 3.960 0.009 0.000 0.252 193 G C 0.337 175.259 174.900 0.038 0.000 1.014 193 G CA 0.340 45.469 45.100 0.048 0.000 0.619 193 G HN 0.318 nan 8.290 nan 0.000 0.525 194 S N -0.183 115.545 115.700 0.048 0.000 2.521 194 S HA 0.647 5.123 4.470 0.009 0.000 0.295 194 S C 1.339 175.886 174.600 -0.089 0.000 1.098 194 S CA -0.539 57.659 58.200 -0.003 0.000 0.999 194 S CB 1.946 65.153 63.200 0.011 0.000 1.034 194 S HN 0.268 nan 8.310 nan 0.000 0.483 195 L N 2.295 123.414 121.223 -0.172 0.000 1.989 195 L HA -0.189 4.156 4.340 0.009 0.000 0.211 195 L C 3.150 179.683 176.870 -0.562 0.000 1.071 195 L CA 2.246 56.772 54.840 -0.523 0.000 0.749 195 L CB -1.186 40.658 42.059 -0.360 0.000 0.890 195 L HN 0.956 nan 8.230 nan 0.000 0.431 196 E N 0.671 120.807 120.200 -0.106 0.000 2.082 196 E HA -0.368 3.987 4.350 0.009 0.000 0.215 196 E C 2.203 178.777 176.600 -0.045 0.000 1.048 196 E CA 2.304 58.730 56.400 0.045 0.000 0.869 196 E CB -0.897 28.839 29.700 0.061 0.000 0.773 196 E HN 0.458 nan 8.360 nan 0.000 0.466 197 R N -1.412 119.054 120.500 -0.055 0.000 2.081 197 R HA -0.053 4.293 4.340 0.009 0.000 0.235 197 R C 2.391 178.548 176.300 -0.238 0.000 1.131 197 R CA 1.683 57.757 56.100 -0.043 0.000 0.960 197 R CB -0.470 29.880 30.300 0.083 0.000 0.856 197 R HN 0.547 nan 8.270 nan 0.000 0.436 198 F N 0.393 120.011 119.950 -0.553 0.000 2.134 198 F HA -0.144 4.388 4.527 0.008 0.000 0.299 198 F C 1.528 176.988 175.800 -0.567 0.000 1.097 198 F CA 1.418 58.831 58.000 -0.979 0.000 1.264 198 F CB -0.547 37.935 39.000 -0.863 0.000 1.001 198 F HN -0.037 nan 8.300 nan 0.000 0.479 199 F N 0.001 119.677 119.950 -0.456 0.000 2.307 199 F HA -0.194 4.340 4.527 0.011 0.000 0.301 199 F C 1.867 177.434 175.800 -0.389 0.000 1.076 199 F CA 1.157 58.887 58.000 -0.451 0.000 1.383 199 F CB -0.509 38.414 39.000 -0.129 0.000 1.055 199 F HN -0.062 nan 8.300 nan 0.000 0.526 200 T N -0.893 113.569 114.554 -0.153 0.000 3.054 200 T HA 0.361 4.717 4.350 0.009 0.000 0.255 200 T C 0.851 175.440 174.700 -0.186 0.000 1.035 200 T CA 0.072 62.097 62.100 -0.125 0.000 0.941 200 T CB -0.168 68.671 68.868 -0.049 0.000 1.026 200 T HN 0.153 nan 8.240 nan 0.000 0.533 201 A N 2.350 124.957 122.820 -0.356 0.000 2.387 201 A HA 0.548 4.873 4.320 0.009 0.000 0.251 201 A C 0.925 178.404 177.584 -0.174 0.000 1.113 201 A CA -0.406 51.464 52.037 -0.278 0.000 0.794 201 A CB 0.038 18.723 19.000 -0.525 0.000 1.069 201 A HN 0.473 nan 8.150 nan 0.000 0.506 202 S N -0.971 114.692 115.700 -0.062 0.000 2.690 202 S HA 0.601 5.077 4.470 0.009 0.000 0.291 202 S C 1.255 175.840 174.600 -0.024 0.000 1.138 202 S CA 0.103 58.281 58.200 -0.038 0.000 1.013 202 S CB 1.429 64.630 63.200 0.002 0.000 1.053 202 S HN 1.300 nan 8.310 nan 0.000 0.539 203 K N 1.132 121.520 120.400 -0.020 0.000 2.020 203 K HA -0.034 4.292 4.320 0.009 0.000 0.212 203 K C 2.465 179.083 176.600 0.030 0.000 1.050 203 K CA 2.368 58.654 56.287 -0.002 0.000 0.929 203 K CB -1.893 30.607 32.500 -0.000 0.000 0.714 203 K HN 1.077 nan 8.250 nan 0.000 0.443 204 A N 1.351 124.190 122.820 0.031 0.000 1.848 204 A HA -0.312 4.013 4.320 0.009 0.000 0.217 204 A C 2.239 179.868 177.584 0.076 0.000 1.220 204 A CA 2.398 54.462 52.037 0.044 0.000 0.645 204 A CB -0.945 18.076 19.000 0.035 0.000 0.842 204 A HN 0.727 nan 8.150 nan 0.000 0.451 205 E N -0.691 119.571 120.200 0.102 0.000 2.169 205 E HA -0.238 4.118 4.350 0.009 0.000 0.202 205 E C 1.892 178.653 176.600 0.269 0.000 1.016 205 E CA 1.563 58.073 56.400 0.183 0.000 0.817 205 E CB -0.387 29.479 29.700 0.276 0.000 0.736 205 E HN 0.739 nan 8.360 nan 0.000 0.462 206 I N 0.584 121.298 120.570 0.239 0.000 2.277 206 I HA -0.200 3.976 4.170 0.009 0.000 0.243 206 I C 2.519 178.745 176.117 0.181 0.000 1.094 206 I CA 1.049 62.513 61.300 0.273 0.000 1.393 206 I CB -0.256 37.834 38.000 0.149 0.000 1.078 206 I HN 0.091 nan 8.210 nan 0.000 0.417 207 S N 1.396 117.163 115.700 0.113 0.000 2.537 207 S HA -0.126 4.350 4.470 0.009 0.000 0.240 207 S C 1.644 176.284 174.600 0.066 0.000 0.981 207 S CA 0.608 58.856 58.200 0.080 0.000 0.948 207 S CB -0.479 62.754 63.200 0.056 0.000 0.759 207 S HN 0.504 nan 8.310 nan 0.000 0.531 208 K N 0.879 121.322 120.400 0.071 0.000 2.262 208 K HA 0.207 4.533 4.320 0.009 0.000 0.200 208 K C 0.210 176.829 176.600 0.031 0.000 1.049 208 K CA 0.175 56.486 56.287 0.040 0.000 0.979 208 K CB -0.506 32.009 32.500 0.024 0.000 0.773 208 K HN 0.246 nan 8.250 nan 0.000 0.474 209 V N 4.333 124.282 119.914 0.057 0.000 2.479 209 V HA -0.087 4.039 4.120 0.009 0.000 0.284 209 V C 0.538 176.646 176.094 0.023 0.000 0.981 209 V CA 0.283 62.605 62.300 0.036 0.000 1.139 209 V CB -0.712 31.169 31.823 0.097 0.000 0.947 209 V HN 0.357 nan 8.190 nan 0.000 0.468 210 E N 4.492 124.692 120.200 0.000 0.000 2.905 210 E HA 0.104 4.460 4.350 0.009 0.000 0.240 210 E C 1.272 177.873 176.600 0.002 0.000 0.990 210 E CA 0.927 57.326 56.400 -0.001 0.000 0.954 210 E CB -0.317 29.377 29.700 -0.011 0.000 0.908 210 E HN 1.006 nan 8.360 nan 0.000 0.532 211 G N 4.075 112.882 108.800 0.011 0.000 2.316 211 G HA2 -0.204 3.762 3.960 0.009 0.000 0.203 211 G HA3 -0.204 3.762 3.960 0.009 0.000 0.203 211 G C 0.166 175.082 174.900 0.027 0.000 0.999 211 G CA -0.049 45.059 45.100 0.014 0.000 0.649 211 G HN 0.536 nan 8.290 nan 0.000 0.489 212 I N 2.470 123.063 120.570 0.039 0.000 2.359 212 I HA 0.581 4.757 4.170 0.009 0.000 0.284 212 I C 1.259 177.408 176.117 0.053 0.000 1.018 212 I CA -0.453 60.881 61.300 0.057 0.000 1.173 212 I CB 1.240 39.291 38.000 0.086 0.000 1.326 212 I HN 0.166 nan 8.210 nan 0.000 0.462 213 G N 3.468 112.295 108.800 0.045 0.000 2.485 213 G HA2 0.351 4.317 3.960 0.009 0.000 0.260 213 G HA3 0.351 4.317 3.960 0.009 0.000 0.260 213 G C 0.906 175.830 174.900 0.041 0.000 1.459 213 G CA 0.616 45.739 45.100 0.038 0.000 1.060 213 G HN 0.639 nan 8.290 nan 0.000 0.546 214 E N -0.877 119.343 120.200 0.033 0.000 1.998 214 E HA -0.111 4.244 4.350 0.009 0.000 0.196 214 E C 2.743 179.362 176.600 0.033 0.000 1.003 214 E CA 3.150 59.568 56.400 0.031 0.000 0.829 214 E CB -1.518 28.196 29.700 0.023 0.000 0.777 214 E HN 0.878 nan 8.360 nan 0.000 0.460 215 K N 0.764 121.181 120.400 0.030 0.000 2.049 215 K HA -0.271 4.055 4.320 0.009 0.000 0.219 215 K C 2.385 179.010 176.600 0.042 0.000 1.056 215 K CA 2.293 58.598 56.287 0.031 0.000 0.946 215 K CB -0.975 31.541 32.500 0.027 0.000 0.723 215 K HN 0.463 nan 8.250 nan 0.000 0.453 216 R N -0.538 119.992 120.500 0.051 0.000 2.200 216 R HA 0.010 4.355 4.340 0.009 0.000 0.234 216 R C 2.706 179.056 176.300 0.082 0.000 1.127 216 R CA 1.028 57.170 56.100 0.070 0.000 0.989 216 R CB -0.361 29.984 30.300 0.074 0.000 0.869 216 R HN 0.582 nan 8.270 nan 0.000 0.459 217 A N 1.036 123.896 122.820 0.067 0.000 1.935 217 A HA -0.089 4.236 4.320 0.009 0.000 0.214 217 A C 1.786 179.395 177.584 0.042 0.000 1.178 217 A CA 0.708 52.782 52.037 0.061 0.000 0.640 217 A CB -0.045 18.989 19.000 0.056 0.000 0.825 217 A HN 0.179 nan 8.150 nan 0.000 0.447 218 E N 0.100 120.321 120.200 0.035 0.000 2.070 218 E HA -0.250 4.105 4.350 0.009 0.000 0.197 218 E C 2.124 178.744 176.600 0.034 0.000 1.004 218 E CA 1.858 58.273 56.400 0.025 0.000 0.805 218 E CB -0.657 29.055 29.700 0.019 0.000 0.744 218 E HN 0.795 nan 8.360 nan 0.000 0.451 219 E N 1.627 121.859 120.200 0.053 0.000 2.072 219 E HA -0.097 4.259 4.350 0.009 0.000 0.191 219 E C 2.092 178.758 176.600 0.110 0.000 0.985 219 E CA 1.161 57.602 56.400 0.067 0.000 0.801 219 E CB -0.884 28.858 29.700 0.071 0.000 0.750 219 E HN 0.294 nan 8.360 nan 0.000 0.452 220 I N 0.175 120.835 120.570 0.149 0.000 2.286 220 I HA -0.242 3.934 4.170 0.009 0.000 0.248 220 I C 2.559 178.760 176.117 0.139 0.000 1.115 220 I CA 1.634 63.076 61.300 0.236 0.000 1.392 220 I CB -0.024 38.074 38.000 0.162 0.000 1.065 220 I HN 0.188 nan 8.210 nan 0.000 0.418 221 K N 0.728 121.156 120.400 0.047 0.000 2.243 221 K HA -0.044 4.281 4.320 0.009 0.000 0.201 221 K C 2.512 179.118 176.600 0.010 0.000 1.051 221 K CA 0.946 57.235 56.287 0.003 0.000 0.970 221 K CB -0.090 32.392 32.500 -0.031 0.000 0.755 221 K HN 0.251 nan 8.250 nan 0.000 0.465 222 K N 1.623 122.035 120.400 0.020 0.000 2.026 222 K HA -0.101 4.225 4.320 0.009 0.000 0.208 222 K C 1.840 178.447 176.600 0.010 0.000 1.048 222 K CA 1.440 57.730 56.287 0.006 0.000 0.929 222 K CB -0.943 31.559 32.500 0.003 0.000 0.713 222 K HN 0.078 nan 8.250 nan 0.000 0.439 223 I N 0.322 120.915 120.570 0.037 0.000 2.163 223 I HA -0.236 3.940 4.170 0.009 0.000 0.243 223 I C 2.550 178.675 176.117 0.014 0.000 1.085 223 I CA 1.250 62.564 61.300 0.023 0.000 1.347 223 I CB -0.027 38.003 38.000 0.050 0.000 1.044 223 I HN 0.233 nan 8.210 nan 0.000 0.408 224 L N -0.186 121.068 121.223 0.053 0.000 2.217 224 L HA -0.129 4.217 4.340 0.009 0.000 0.211 224 L C 2.136 178.987 176.870 -0.031 0.000 1.107 224 L CA 1.133 55.975 54.840 0.004 0.000 0.783 224 L CB -0.106 41.950 42.059 -0.005 0.000 0.919 224 L HN 0.398 nan 8.230 nan 0.000 0.442 225 M N -4.186 115.401 119.600 -0.022 0.000 2.289 225 M HA 0.280 4.765 4.480 0.009 0.000 0.335 225 M C -0.007 176.281 176.300 -0.021 0.000 0.961 225 M CA -0.146 55.139 55.300 -0.026 0.000 1.018 225 M CB 0.328 32.911 32.600 -0.028 0.000 1.678 225 M HN -0.254 nan 8.290 nan 0.000 0.589 226 T N 4.115 118.658 114.554 -0.018 0.000 2.834 226 T HA 0.397 4.752 4.350 0.009 0.000 0.298 226 T C -1.971 172.727 174.700 -0.002 0.000 0.966 226 T CA -0.508 61.581 62.100 -0.018 0.000 1.141 226 T CB 0.491 69.346 68.868 -0.022 0.000 0.905 226 T HN 0.245 nan 8.240 nan 0.000 0.535 227 P HA 0.219 nan 4.420 nan 0.000 0.282 227 P C -1.137 176.206 177.300 0.073 0.000 1.286 227 P CA -0.598 62.519 63.100 0.028 0.000 0.777 227 P CB 0.378 32.081 31.700 0.005 0.000 1.184 228 Y N -1.124 119.149 120.300 -0.044 0.000 2.409 228 Y HA 0.532 5.083 4.550 0.002 0.000 0.339 228 Y C 0.484 176.360 175.900 -0.040 0.000 1.033 228 Y CA -0.576 57.499 58.100 -0.041 0.000 1.094 228 Y CB 0.514 38.952 38.460 -0.036 0.000 1.210 228 Y HN 0.393 nan 8.280 nan 0.000 0.456 229 K N 0.000 119.880 120.400 -0.866 0.000 2.780 229 K HA 0.000 4.326 4.320 0.009 0.000 0.191 229 K CA 0.000 55.897 56.287 -0.651 0.000 0.838 229 K CB 0.000 32.219 32.500 -0.469 0.000 1.064 229 K HN 0.000 nan 8.250 nan 0.000 0.543