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 1yp2_1_A DATA FIRST_RESID 10 DATA SEQUENCE QTCLDPDASR SVLGIILXXX XXXRLYPLTK KRAKPAVPLG ANYRLIDIPV DATA SEQUENCE SNCLNSNISK IYVLTQFNSA SLNRHLSRAY AXXXXXXXXE GFVEVLAAQQ DATA SEQUENCE SPENPDWFQG TADAVRQYLW LFEEHTVLEY LILAGDHLYR MDYEKFIQAH DATA SEQUENCE RETDADITVA ALPMDEKRAT AFGLMKIDEE GRIIEFAEKP QGEQLQAMKV DATA SEQUENCE DTTILGLDDK RAKEMPFIAS MGIYVISKDV MLNLLRDKFP GANDFGSEVI DATA SEQUENCE PGATSLGMRV QAYLYDGYWE DIGTIEAFYN ANLGITKKPV PDFSFYDRSA DATA SEQUENCE PIYTQPRYLP PSKMLDADVT DSVIGEGCVI KNCKIHHSVV GLRSCISEGA DATA SEQUENCE IIEDSLLMGA DYYETDADRK LLAAKGSVPI GIGKNCHIKR AIIDKNARIG DATA SEQUENCE DNVKIINKDN VQEAARETDG YFIKSGIVTV IKDALIPSGI II 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.008 176.000 0.013 0.000 1.003 10 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 10 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 11 T N 0.524 115.088 114.554 0.017 0.000 2.912 11 T HA 0.756 5.106 4.350 -0.001 0.000 0.326 11 T C -0.161 174.552 174.700 0.023 0.000 1.080 11 T CA -0.531 61.583 62.100 0.022 0.000 1.000 11 T CB 0.658 69.545 68.868 0.031 0.000 1.008 11 T HN 0.287 nan 8.240 nan 0.000 0.473 12 C N 3.564 122.876 119.300 0.019 0.000 2.712 12 C HA 0.630 5.090 4.460 -0.001 0.000 0.308 12 C C 0.292 175.291 174.990 0.015 0.000 1.201 12 C CA -1.364 57.664 59.018 0.017 0.000 1.554 12 C CB 0.925 28.673 27.740 0.013 0.000 2.117 12 C HN 0.878 nan 8.230 nan 0.000 0.480 13 L N 2.227 123.458 121.223 0.014 0.000 2.380 13 L HA 0.397 4.736 4.340 -0.001 0.000 0.273 13 L C -0.359 176.514 176.870 0.005 0.000 1.138 13 L CA 0.858 55.704 54.840 0.009 0.000 0.832 13 L CB 0.543 42.605 42.059 0.005 0.000 1.124 13 L HN 0.737 nan 8.230 nan 0.000 0.454 14 D N 4.253 124.655 120.400 0.004 0.000 2.616 14 D HA 0.338 4.977 4.640 -0.001 0.000 0.238 14 D C -2.264 174.036 176.300 0.000 0.000 1.354 14 D CA -0.986 53.016 54.000 0.003 0.000 0.970 14 D CB 1.525 42.328 40.800 0.004 0.000 1.369 14 D HN 0.182 nan 8.370 nan 0.000 0.585 15 P HA 0.185 nan 4.420 nan 0.000 0.272 15 P C -0.219 177.078 177.300 -0.005 0.000 1.230 15 P CA -0.357 62.742 63.100 -0.002 0.000 0.788 15 P CB 0.749 32.448 31.700 -0.002 0.000 0.949 16 D N 0.311 120.709 120.400 -0.004 0.000 2.378 16 D HA -0.004 4.635 4.640 -0.001 0.000 0.238 16 D C 1.004 177.296 176.300 -0.014 0.000 1.180 16 D CA -0.187 53.810 54.000 -0.005 0.000 0.895 16 D CB 0.979 41.778 40.800 -0.003 0.000 1.192 16 D HN 0.375 nan 8.370 nan 0.000 0.438 17 A N 1.994 124.805 122.820 -0.016 0.000 1.940 17 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 17 A C 2.332 179.890 177.584 -0.043 0.000 1.176 17 A CA 2.029 54.048 52.037 -0.029 0.000 0.631 17 A CB -0.889 18.103 19.000 -0.014 0.000 0.814 17 A HN 0.652 nan 8.150 nan 0.000 0.446 18 S N -0.088 115.590 115.700 -0.036 0.000 2.374 18 S HA -0.241 4.228 4.470 -0.001 0.000 0.227 18 S C 2.088 176.659 174.600 -0.049 0.000 1.037 18 S CA 1.891 60.061 58.200 -0.050 0.000 1.024 18 S CB -0.289 62.890 63.200 -0.035 0.000 0.861 18 S HN 0.803 nan 8.310 nan 0.000 0.456 19 R N -0.050 120.435 120.500 -0.025 0.000 2.282 19 R HA 0.245 4.585 4.340 -0.001 0.000 0.195 19 R C 1.803 178.101 176.300 -0.004 0.000 0.909 19 R CA 0.940 57.037 56.100 -0.005 0.000 1.039 19 R CB -0.323 29.983 30.300 0.011 0.000 1.015 19 R HN 0.455 nan 8.270 nan 0.000 0.513 20 S N -0.114 115.572 115.700 -0.023 0.000 2.539 20 S HA 0.244 4.714 4.470 -0.001 0.000 0.221 20 S C 0.306 174.867 174.600 -0.065 0.000 0.987 20 S CA -0.529 57.652 58.200 -0.032 0.000 0.929 20 S CB 0.664 63.846 63.200 -0.030 0.000 0.832 20 S HN 0.018 nan 8.310 nan 0.000 0.492 21 V N 2.312 122.180 119.914 -0.075 0.000 2.540 21 V HA 0.496 4.615 4.120 -0.001 0.000 0.302 21 V C -0.620 175.409 176.094 -0.110 0.000 1.035 21 V CA -0.794 61.443 62.300 -0.105 0.000 0.873 21 V CB 1.878 33.633 31.823 -0.113 0.000 0.992 21 V HN 0.514 nan 8.190 nan 0.000 0.428 22 L N 4.020 125.195 121.223 -0.081 0.000 2.296 22 L HA 0.790 5.130 4.340 -0.001 0.000 0.286 22 L C 0.552 177.346 176.870 -0.127 0.000 1.023 22 L CA -0.228 54.559 54.840 -0.089 0.000 0.812 22 L CB 1.302 43.400 42.059 0.065 0.000 1.223 22 L HN 0.816 nan 8.230 nan 0.000 0.421 23 G N 5.920 114.596 108.800 -0.208 0.000 2.356 23 G HA2 0.567 4.526 3.960 -0.001 0.000 0.298 23 G HA3 0.567 4.526 3.960 -0.001 0.000 0.298 23 G C -0.699 174.075 174.900 -0.210 0.000 1.145 23 G CA -0.454 44.516 45.100 -0.217 0.000 0.850 23 G HN 0.590 nan 8.290 nan 0.000 0.487 24 I N 2.887 123.322 120.570 -0.224 0.000 2.448 24 I HA 0.272 4.441 4.170 -0.001 0.000 0.281 24 I C -0.531 175.505 176.117 -0.136 0.000 1.027 24 I CA -0.474 60.686 61.300 -0.234 0.000 1.111 24 I CB 1.844 39.580 38.000 -0.441 0.000 1.236 24 I HN 0.224 nan 8.210 nan 0.000 0.452 25 I N 6.995 127.525 120.570 -0.066 0.000 2.315 25 I HA 0.389 4.558 4.170 -0.001 0.000 0.291 25 I C -0.068 176.058 176.117 0.015 0.000 1.006 25 I CA -0.236 61.052 61.300 -0.020 0.000 1.265 25 I CB 1.026 39.022 38.000 -0.008 0.000 1.387 25 I HN 0.377 nan 8.210 nan 0.000 0.475 34 L N 1.904 123.079 121.223 -0.079 0.000 2.872 34 L HA 0.356 4.695 4.340 -0.001 0.000 0.245 34 L C -0.487 176.284 176.870 -0.165 0.000 1.211 34 L CA -0.115 54.628 54.840 -0.163 0.000 1.013 34 L CB -0.429 41.477 42.059 -0.254 0.000 1.326 34 L HN 0.188 nan 8.230 nan 0.000 0.525 35 Y N 2.449 122.603 120.300 -0.243 0.000 2.411 35 Y HA 0.244 4.794 4.550 -0.001 0.000 0.333 35 Y C -1.253 174.371 175.900 -0.459 0.000 1.186 35 Y CA -1.559 56.352 58.100 -0.314 0.000 1.381 35 Y CB 0.850 39.106 38.460 -0.340 0.000 1.273 35 Y HN 0.110 nan 8.280 nan 0.000 0.546 36 P HA 0.019 nan 4.420 nan 0.000 0.257 36 P C 0.803 177.759 177.300 -0.574 0.000 1.325 36 P CA 0.602 62.968 63.100 -1.223 0.000 0.850 36 P CB 0.149 31.295 31.700 -0.924 0.000 1.324 37 L N 0.354 121.354 121.223 -0.372 0.000 2.265 37 L HA -0.068 4.272 4.340 -0.001 0.000 0.215 37 L C 1.983 178.725 176.870 -0.213 0.000 1.117 37 L CA 1.943 56.628 54.840 -0.257 0.000 0.782 37 L CB -1.174 40.707 42.059 -0.296 0.000 0.914 37 L HN 0.128 nan 8.230 nan 0.000 0.441 38 T N -4.539 109.882 114.554 -0.221 0.000 3.122 38 T HA 0.019 4.368 4.350 -0.001 0.000 0.250 38 T C 1.522 176.199 174.700 -0.038 0.000 1.067 38 T CA -0.221 61.824 62.100 -0.091 0.000 0.966 38 T CB 0.242 69.094 68.868 -0.027 0.000 1.002 38 T HN 0.176 nan 8.240 nan 0.000 0.542 39 K N 1.886 122.171 120.400 -0.192 0.000 2.097 39 K HA 0.016 4.336 4.320 -0.001 0.000 0.205 39 K C 1.212 177.809 176.600 -0.006 0.000 1.050 39 K CA 0.956 57.171 56.287 -0.119 0.000 0.938 39 K CB 0.095 32.412 32.500 -0.306 0.000 0.718 39 K HN 0.237 nan 8.250 nan 0.000 0.442 40 K N 0.419 120.814 120.400 -0.010 0.000 2.758 40 K HA 0.132 4.451 4.320 -0.001 0.000 0.208 40 K C -1.023 175.624 176.600 0.078 0.000 1.091 40 K CA -0.353 55.950 56.287 0.026 0.000 1.059 40 K CB 0.989 33.491 32.500 0.003 0.000 0.801 40 K HN 0.170 nan 8.250 nan 0.000 0.470 41 R N -1.945 118.646 120.500 0.151 0.000 2.728 41 R HA 0.543 4.882 4.340 -0.001 0.000 0.274 41 R C -1.577 174.855 176.300 0.219 0.000 1.032 41 R CA -1.028 55.183 56.100 0.184 0.000 0.866 41 R CB 0.569 30.908 30.300 0.064 0.000 1.263 41 R HN -0.022 nan 8.270 nan 0.000 0.475 42 A N 1.676 124.548 122.820 0.088 0.000 2.440 42 A HA 0.178 4.498 4.320 -0.001 0.000 0.251 42 A C 0.898 178.373 177.584 -0.182 0.000 1.089 42 A CA -0.110 51.730 52.037 -0.329 0.000 0.779 42 A CB 0.690 19.477 19.000 -0.355 0.000 1.022 42 A HN 0.938 nan 8.150 nan 0.000 0.492 43 K N 1.903 122.177 120.400 -0.210 0.000 2.127 43 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 43 K C -1.028 175.517 176.600 -0.093 0.000 1.047 43 K CA 2.252 58.465 56.287 -0.124 0.000 0.927 43 K CB -0.689 31.749 32.500 -0.103 0.000 0.716 43 K HN 0.563 nan 8.250 nan 0.000 0.450 44 P HA -0.075 nan 4.420 nan 0.000 0.223 44 P C 0.286 177.563 177.300 -0.038 0.000 1.151 44 P CA 1.223 64.300 63.100 -0.038 0.000 0.787 44 P CB 0.131 31.822 31.700 -0.016 0.000 0.788 45 A N -0.885 121.900 122.820 -0.058 0.000 2.238 45 A HA 0.072 4.391 4.320 -0.001 0.000 0.208 45 A C 0.820 178.364 177.584 -0.066 0.000 1.177 45 A CA 0.072 52.063 52.037 -0.076 0.000 0.804 45 A CB -0.872 18.099 19.000 -0.049 0.000 0.823 45 A HN -0.015 nan 8.150 nan 0.000 0.482 46 V N 2.262 122.144 119.914 -0.052 0.000 2.557 46 V HA 0.052 4.172 4.120 -0.001 0.000 0.301 46 V C -2.153 173.962 176.094 0.035 0.000 1.026 46 V CA -0.818 61.457 62.300 -0.042 0.000 1.137 46 V CB 0.511 32.264 31.823 -0.117 0.000 0.917 46 V HN 0.271 nan 8.190 nan 0.000 0.484 47 P HA 0.236 nan 4.420 nan 0.000 0.266 47 P C -0.840 176.592 177.300 0.220 0.000 1.195 47 P CA -0.060 63.093 63.100 0.089 0.000 0.768 47 P CB 0.595 32.325 31.700 0.051 0.000 0.838 48 L N 2.007 123.332 121.223 0.169 0.000 2.455 48 L HA 0.650 4.990 4.340 -0.001 0.000 0.264 48 L C 0.433 177.318 176.870 0.025 0.000 0.968 48 L CA -0.015 54.920 54.840 0.158 0.000 0.827 48 L CB 1.419 43.631 42.059 0.254 0.000 1.317 48 L HN 0.587 nan 8.230 nan 0.000 0.407 49 G N 4.082 112.825 108.800 -0.095 0.000 2.395 49 G HA2 0.096 4.056 3.960 -0.001 0.000 0.300 49 G HA3 0.096 4.056 3.960 -0.001 0.000 0.300 49 G C 1.039 175.831 174.900 -0.179 0.000 0.998 49 G CA 1.308 46.262 45.100 -0.245 0.000 1.046 49 G HN 2.350 nan 8.290 nan 0.000 0.513 50 A N -1.287 121.460 122.820 -0.122 0.000 2.070 50 A HA -0.322 3.997 4.320 -0.001 0.000 0.231 50 A C 1.732 179.201 177.584 -0.191 0.000 0.501 50 A CA 2.265 54.221 52.037 -0.134 0.000 1.119 50 A CB -1.423 17.497 19.000 -0.133 0.000 1.430 50 A HN 1.376 nan 8.150 nan 0.000 0.706 51 N N -1.741 116.758 118.700 -0.336 0.000 2.160 51 N HA 0.381 5.121 4.740 -0.001 0.000 0.226 51 N C -0.265 174.861 175.510 -0.639 0.000 1.256 51 N CA 0.571 53.307 53.050 -0.523 0.000 0.890 51 N CB 0.447 38.511 38.487 -0.706 0.000 1.116 51 N HN 0.685 nan 8.380 nan 0.000 0.517 52 Y N 0.405 120.630 120.300 -0.124 0.000 2.730 52 Y HA 0.600 5.149 4.550 -0.001 0.000 0.325 52 Y C 0.502 176.395 175.900 -0.010 0.000 1.132 52 Y CA -0.943 57.143 58.100 -0.023 0.000 1.206 52 Y CB 1.291 39.740 38.460 -0.017 0.000 1.390 52 Y HN -0.442 nan 8.280 nan 0.000 0.555 53 R N -0.063 120.570 120.500 0.222 0.000 2.771 53 R HA 0.412 4.752 4.340 -0.001 0.000 0.274 53 R C 0.472 176.864 176.300 0.153 0.000 0.987 53 R CA -0.818 55.327 56.100 0.075 0.000 0.908 53 R CB 1.852 32.037 30.300 -0.191 0.000 1.213 53 R HN 0.620 nan 8.270 nan 0.000 0.468 54 L N 1.133 122.426 121.223 0.117 0.000 2.051 54 L HA -0.261 4.079 4.340 -0.001 0.000 0.214 54 L C 2.162 179.090 176.870 0.096 0.000 1.076 54 L CA 1.568 56.474 54.840 0.110 0.000 0.758 54 L CB -0.294 41.800 42.059 0.058 0.000 0.890 54 L HN 0.629 nan 8.230 nan 0.000 0.433 55 I N 0.105 120.728 120.570 0.088 0.000 2.567 55 I HA -0.266 3.904 4.170 -0.001 0.000 0.257 55 I C 1.879 178.094 176.117 0.164 0.000 1.184 55 I CA 1.434 62.796 61.300 0.104 0.000 1.451 55 I CB -0.470 37.595 38.000 0.108 0.000 1.089 55 I HN 0.218 nan 8.210 nan 0.000 0.441 56 D N 0.400 120.961 120.400 0.269 0.000 2.218 56 D HA -0.151 4.489 4.640 -0.001 0.000 0.204 56 D C 2.232 178.664 176.300 0.220 0.000 0.976 56 D CA 1.012 55.240 54.000 0.380 0.000 0.853 56 D CB 0.014 41.125 40.800 0.519 0.000 0.939 56 D HN 0.297 nan 8.370 nan 0.000 0.481 57 I N 1.884 122.529 120.570 0.125 0.000 2.090 57 I HA -0.168 4.002 4.170 -0.001 0.000 0.236 57 I C -0.520 175.581 176.117 -0.026 0.000 1.064 57 I CA 1.281 62.583 61.300 0.003 0.000 1.324 57 I CB -2.520 35.429 38.000 -0.084 0.000 1.044 57 I HN 0.010 nan 8.210 nan 0.000 0.399 58 P HA -0.059 nan 4.420 nan 0.000 0.217 58 P C 2.166 179.484 177.300 0.031 0.000 1.151 58 P CA 1.218 64.348 63.100 0.049 0.000 0.828 58 P CB 0.024 31.771 31.700 0.078 0.000 0.788 59 V N 0.703 120.600 119.914 -0.028 0.000 2.295 59 V HA -0.201 3.919 4.120 -0.001 0.000 0.246 59 V C 2.754 178.819 176.094 -0.049 0.000 1.049 59 V CA 2.402 64.611 62.300 -0.152 0.000 1.024 59 V CB -1.534 30.032 31.823 -0.428 0.000 0.648 59 V HN 0.167 nan 8.190 nan 0.000 0.447 60 S N 0.330 116.081 115.700 0.085 0.000 2.382 60 S HA -0.169 4.301 4.470 -0.001 0.000 0.228 60 S C 1.886 176.556 174.600 0.116 0.000 1.027 60 S CA 1.320 59.655 58.200 0.224 0.000 0.991 60 S CB -0.442 62.861 63.200 0.172 0.000 0.823 60 S HN 0.607 nan 8.310 nan 0.000 0.469 61 N N 1.183 119.908 118.700 0.041 0.000 2.120 61 N HA -0.062 4.678 4.740 -0.001 0.000 0.188 61 N C 1.832 177.449 175.510 0.178 0.000 1.024 61 N CA 1.043 54.091 53.050 -0.004 0.000 0.852 61 N CB -0.850 37.574 38.487 -0.106 0.000 1.003 61 N HN 0.367 nan 8.380 nan 0.000 0.424 62 C N 0.943 120.405 119.300 0.271 0.000 2.436 62 C HA -0.021 4.439 4.460 -0.001 0.000 0.277 62 C C 2.849 177.902 174.990 0.104 0.000 1.241 62 C CA 0.293 59.434 59.018 0.206 0.000 1.721 62 C CB -1.243 26.508 27.740 0.018 0.000 2.043 62 C HN 0.421 nan 8.230 nan 0.000 0.472 63 L N 0.840 122.106 121.223 0.070 0.000 2.083 63 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 63 L C 2.077 179.012 176.870 0.108 0.000 1.083 63 L CA 1.763 56.642 54.840 0.064 0.000 0.752 63 L CB -0.807 41.296 42.059 0.074 0.000 0.899 63 L HN 0.524 nan 8.230 nan 0.000 0.433 64 N N -1.055 117.733 118.700 0.147 0.000 2.396 64 N HA -0.092 4.647 4.740 -0.001 0.000 0.180 64 N C 1.216 176.756 175.510 0.050 0.000 1.028 64 N CA 0.619 53.730 53.050 0.101 0.000 0.893 64 N CB 0.135 38.652 38.487 0.050 0.000 0.967 64 N HN 0.111 nan 8.380 nan 0.000 0.440 65 S N 0.390 116.131 115.700 0.069 0.000 2.614 65 S HA 0.105 4.574 4.470 -0.001 0.000 0.230 65 S C 0.344 174.986 174.600 0.069 0.000 0.952 65 S CA -0.322 57.926 58.200 0.081 0.000 0.949 65 S CB -0.361 62.953 63.200 0.190 0.000 0.786 65 S HN 0.382 nan 8.310 nan 0.000 0.478 66 N N 0.811 119.536 118.700 0.042 0.000 2.782 66 N HA -0.174 4.566 4.740 -0.001 0.000 0.251 66 N C -0.818 174.685 175.510 -0.013 0.000 1.101 66 N CA 0.246 53.303 53.050 0.012 0.000 0.764 66 N CB -0.831 37.663 38.487 0.012 0.000 1.122 66 N HN 0.397 nan 8.380 nan 0.000 0.561 67 I N 1.408 121.969 120.570 -0.015 0.000 2.330 67 I HA 0.129 4.298 4.170 -0.001 0.000 0.289 67 I C 1.198 177.237 176.117 -0.131 0.000 1.001 67 I CA -0.237 61.019 61.300 -0.073 0.000 1.193 67 I CB 1.645 39.606 38.000 -0.064 0.000 1.345 67 I HN 0.169 nan 8.210 nan 0.000 0.461 68 S N 3.641 119.226 115.700 -0.191 0.000 2.578 68 S HA 0.228 4.698 4.470 -0.001 0.000 0.228 68 S C 0.505 174.805 174.600 -0.500 0.000 1.022 68 S CA -0.436 57.607 58.200 -0.261 0.000 0.967 68 S CB 0.063 63.154 63.200 -0.181 0.000 0.914 68 S HN 0.506 nan 8.310 nan 0.000 0.515 69 K N 1.851 121.896 120.400 -0.591 0.000 2.266 69 K HA 0.545 4.864 4.320 -0.001 0.000 0.274 69 K C -1.271 174.804 176.600 -0.876 0.000 1.090 69 K CA -0.040 55.572 56.287 -1.124 0.000 0.925 69 K CB 0.759 32.843 32.500 -0.693 0.000 1.225 69 K HN 0.340 nan 8.250 nan 0.000 0.458 70 I N 2.963 122.965 120.570 -0.947 0.000 2.466 70 I HA 0.303 4.473 4.170 -0.001 0.000 0.289 70 I C -0.832 175.111 176.117 -0.290 0.000 1.026 70 I CA -1.009 60.012 61.300 -0.466 0.000 1.078 70 I CB 1.222 39.028 38.000 -0.324 0.000 1.249 70 I HN 0.414 nan 8.210 nan 0.000 0.429 71 Y N 4.630 124.911 120.300 -0.032 0.000 2.387 71 Y HA 0.575 5.125 4.550 -0.001 0.000 0.336 71 Y C -0.139 175.748 175.900 -0.022 0.000 1.067 71 Y CA -0.935 57.192 58.100 0.046 0.000 1.114 71 Y CB 2.136 40.637 38.460 0.068 0.000 1.208 71 Y HN 0.153 nan 8.280 nan 0.000 0.458 72 V N 5.512 125.536 119.914 0.184 0.000 2.350 72 V HA 0.281 4.401 4.120 -0.001 0.000 0.285 72 V C -0.392 175.766 176.094 0.106 0.000 1.014 72 V CA -0.800 61.560 62.300 0.101 0.000 0.831 72 V CB 1.159 33.025 31.823 0.072 0.000 1.000 72 V HN 0.596 nan 8.190 nan 0.000 0.433 73 L N 4.767 126.050 121.223 0.100 0.000 2.260 73 L HA 0.617 4.957 4.340 -0.001 0.000 0.289 73 L C 0.283 177.293 176.870 0.234 0.000 1.057 73 L CA 0.393 55.325 54.840 0.153 0.000 0.811 73 L CB 1.528 43.624 42.059 0.061 0.000 1.184 73 L HN 0.715 nan 8.230 nan 0.000 0.429 74 T N 0.701 115.428 114.554 0.289 0.000 2.864 74 T HA 0.112 4.462 4.350 -0.001 0.000 0.299 74 T C 0.433 175.193 174.700 0.100 0.000 1.166 74 T CA -0.351 61.851 62.100 0.170 0.000 1.007 74 T CB 2.048 70.904 68.868 -0.019 0.000 1.219 74 T HN 0.696 nan 8.240 nan 0.000 0.506 75 Q N 0.466 120.238 119.800 -0.047 0.000 2.030 75 Q HA -0.014 4.325 4.340 -0.001 0.000 0.204 75 Q C -0.124 175.834 176.000 -0.070 0.000 0.986 75 Q CA 1.684 57.410 55.803 -0.128 0.000 0.843 75 Q CB -0.029 28.715 28.738 0.011 0.000 0.904 75 Q HN 0.613 nan 8.270 nan 0.000 0.420 76 F N -1.463 118.468 119.950 -0.033 0.000 2.613 76 F HA 0.585 5.111 4.527 -0.001 0.000 0.310 76 F C -0.641 175.168 175.800 0.014 0.000 1.085 76 F CA -1.623 56.359 58.000 -0.029 0.000 0.945 76 F CB 0.649 39.619 39.000 -0.050 0.000 1.298 76 F HN -0.222 nan 8.300 nan 0.000 0.455 77 N N 0.404 119.231 118.700 0.212 0.000 2.418 77 N HA 0.753 5.492 4.740 -0.001 0.000 0.283 77 N C -1.149 174.513 175.510 0.254 0.000 1.267 77 N CA 0.115 53.254 53.050 0.149 0.000 0.975 77 N CB 1.612 40.171 38.487 0.120 0.000 1.167 77 N HN 0.974 nan 8.380 nan 0.000 0.581 78 S N -2.258 113.542 115.700 0.166 0.000 2.565 78 S HA 0.597 5.067 4.470 -0.001 0.000 0.274 78 S C 0.242 174.909 174.600 0.112 0.000 1.144 78 S CA -0.225 58.071 58.200 0.158 0.000 0.849 78 S CB 0.727 64.037 63.200 0.182 0.000 1.103 78 S HN 0.577 nan 8.310 nan 0.000 0.455 79 A N 2.060 124.936 122.820 0.094 0.000 1.933 79 A HA 0.018 4.338 4.320 -0.001 0.000 0.218 79 A C 2.310 179.947 177.584 0.087 0.000 1.175 79 A CA 2.239 54.325 52.037 0.080 0.000 0.628 79 A CB -1.456 17.581 19.000 0.063 0.000 0.814 79 A HN 1.688 nan 8.150 nan 0.000 0.444 80 S N -0.266 115.487 115.700 0.089 0.000 2.371 80 S HA -0.046 4.424 4.470 -0.001 0.000 0.224 80 S C 1.961 176.631 174.600 0.118 0.000 1.029 80 S CA 1.115 59.372 58.200 0.094 0.000 0.978 80 S CB -0.643 62.605 63.200 0.080 0.000 0.833 80 S HN 0.440 nan 8.310 nan 0.000 0.466 81 L N 1.619 122.907 121.223 0.108 0.000 2.017 81 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 81 L C 2.275 179.243 176.870 0.162 0.000 1.073 81 L CA 1.818 56.731 54.840 0.122 0.000 0.745 81 L CB -0.853 41.256 42.059 0.082 0.000 0.894 81 L HN 0.319 nan 8.230 nan 0.000 0.432 82 N N 0.158 118.936 118.700 0.130 0.000 2.069 82 N HA -0.245 4.494 4.740 -0.001 0.000 0.191 82 N C 1.823 177.409 175.510 0.126 0.000 1.031 82 N CA 1.307 54.432 53.050 0.124 0.000 0.852 82 N CB -0.371 38.176 38.487 0.100 0.000 1.018 82 N HN 0.286 nan 8.380 nan 0.000 0.423 83 R N -0.090 120.480 120.500 0.117 0.000 2.103 83 R HA -0.216 4.124 4.340 -0.001 0.000 0.234 83 R C 2.182 178.544 176.300 0.104 0.000 1.132 83 R CA 1.981 58.139 56.100 0.097 0.000 0.925 83 R CB -0.560 29.795 30.300 0.092 0.000 0.842 83 R HN 0.363 nan 8.270 nan 0.000 0.430 84 H N 0.240 119.344 119.070 0.058 0.000 2.289 84 H HA -0.173 4.382 4.556 -0.001 0.000 0.294 84 H C 2.028 177.411 175.328 0.091 0.000 1.095 84 H CA 2.575 58.657 56.048 0.056 0.000 1.256 84 H CB -0.362 29.448 29.762 0.081 0.000 1.359 84 H HN 0.210 nan 8.280 nan 0.000 0.487 85 L N -0.208 121.146 121.223 0.219 0.000 2.046 85 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 85 L C 2.868 179.850 176.870 0.187 0.000 1.077 85 L CA 1.540 56.551 54.840 0.285 0.000 0.747 85 L CB -0.677 41.539 42.059 0.263 0.000 0.896 85 L HN 0.491 nan 8.230 nan 0.000 0.432 86 S N -0.187 115.575 115.700 0.103 0.000 2.355 86 S HA -0.150 4.319 4.470 -0.001 0.000 0.222 86 S C 2.074 176.672 174.600 -0.002 0.000 1.031 86 S CA 0.609 58.850 58.200 0.068 0.000 0.993 86 S CB -0.354 62.885 63.200 0.064 0.000 0.859 86 S HN 0.353 nan 8.310 nan 0.000 0.453 87 R N 1.520 121.987 120.500 -0.055 0.000 2.073 87 R HA 0.185 4.525 4.340 -0.001 0.000 0.229 87 R C 2.723 178.879 176.300 -0.241 0.000 1.120 87 R CA 1.188 57.224 56.100 -0.107 0.000 0.967 87 R CB -0.712 29.536 30.300 -0.086 0.000 0.862 87 R HN 0.571 nan 8.270 nan 0.000 0.436 88 A N 0.357 122.903 122.820 -0.457 0.000 2.014 88 A HA -0.052 4.268 4.320 -0.001 0.000 0.218 88 A C 0.108 177.107 177.584 -0.974 0.000 1.163 88 A CA 0.772 52.304 52.037 -0.841 0.000 0.652 88 A CB 0.051 18.230 19.000 -1.369 0.000 0.808 88 A HN 0.305 nan 8.150 nan 0.000 0.449 89 Y N -1.319 118.913 120.300 -0.113 0.000 2.488 89 Y HA 0.641 5.191 4.550 -0.001 0.000 0.330 89 Y C 0.116 175.979 175.900 -0.062 0.000 1.013 89 Y CA -0.071 57.971 58.100 -0.095 0.000 1.304 89 Y CB 1.064 39.481 38.460 -0.073 0.000 1.098 89 Y HN 0.340 nan 8.280 nan 0.000 0.498 100 G N 0.301 109.088 108.800 -0.021 0.000 2.601 100 G HA2 0.823 4.782 3.960 -0.001 0.000 0.317 100 G HA3 0.823 4.782 3.960 -0.001 0.000 0.317 100 G C -0.626 174.229 174.900 -0.074 0.000 1.246 100 G CA -0.732 44.262 45.100 -0.177 0.000 1.012 100 G HN 0.114 nan 8.290 nan 0.000 0.494 101 F N -3.031 116.863 119.950 -0.094 0.000 2.807 101 F HA 0.661 5.188 4.527 -0.001 0.000 0.316 101 F C -1.400 174.312 175.800 -0.147 0.000 1.162 101 F CA -1.599 56.344 58.000 -0.096 0.000 0.910 101 F CB 1.486 40.427 39.000 -0.098 0.000 1.314 101 F HN 0.434 nan 8.300 nan 0.000 0.454 102 V N 1.308 121.318 119.914 0.159 0.000 2.462 102 V HA 0.498 4.618 4.120 -0.001 0.000 0.288 102 V C -1.051 175.145 176.094 0.169 0.000 1.020 102 V CA -0.515 61.823 62.300 0.064 0.000 0.857 102 V CB 1.239 33.058 31.823 -0.007 0.000 1.013 102 V HN 0.803 nan 8.190 nan 0.000 0.431 103 E N 2.750 123.067 120.200 0.195 0.000 2.222 103 E HA 0.645 4.995 4.350 -0.001 0.000 0.267 103 E C -1.076 175.655 176.600 0.218 0.000 0.884 103 E CA -0.681 55.833 56.400 0.191 0.000 0.764 103 E CB 2.881 32.681 29.700 0.168 0.000 1.169 103 E HN 0.455 nan 8.360 nan 0.000 0.413 104 V N 4.285 124.290 119.914 0.152 0.000 2.546 104 V HA 0.327 4.446 4.120 -0.001 0.000 0.284 104 V C -0.179 175.955 176.094 0.066 0.000 1.050 104 V CA -0.439 61.930 62.300 0.115 0.000 0.981 104 V CB 0.630 32.507 31.823 0.090 0.000 0.990 104 V HN 0.511 nan 8.190 nan 0.000 0.474 105 L N 4.310 125.526 121.223 -0.011 0.000 2.381 105 L HA 0.825 5.164 4.340 -0.001 0.000 0.274 105 L C 0.052 176.915 176.870 -0.013 0.000 0.988 105 L CA -0.453 54.242 54.840 -0.242 0.000 0.824 105 L CB 1.832 43.375 42.059 -0.860 0.000 1.263 105 L HN 0.744 nan 8.230 nan 0.000 0.410 106 A N 1.785 124.676 122.820 0.118 0.000 2.330 106 A HA 0.827 5.147 4.320 -0.001 0.000 0.329 106 A C 0.605 178.287 177.584 0.163 0.000 1.135 106 A CA 0.132 52.271 52.037 0.169 0.000 0.817 106 A CB 1.676 20.731 19.000 0.091 0.000 1.269 106 A HN 0.845 nan 8.150 nan 0.000 0.469 107 A N -0.108 122.496 122.820 -0.360 0.000 1.975 107 A HA 0.162 4.482 4.320 -0.001 0.000 0.215 107 A C 1.039 178.424 177.584 -0.332 0.000 1.170 107 A CA 1.417 53.002 52.037 -0.754 0.000 0.656 107 A CB -0.187 17.910 19.000 -1.505 0.000 0.821 107 A HN 0.838 nan 8.150 nan 0.000 0.449 108 Q N -0.418 119.247 119.800 -0.224 0.000 2.333 108 Q HA 0.352 4.691 4.340 -0.001 0.000 0.267 108 Q C -0.577 175.396 176.000 -0.046 0.000 1.012 108 Q CA -0.745 54.955 55.803 -0.172 0.000 0.824 108 Q CB 1.184 29.782 28.738 -0.234 0.000 1.290 108 Q HN 0.252 nan 8.270 nan 0.000 0.449 109 Q N 1.292 121.064 119.800 -0.047 0.000 2.392 109 Q HA 0.178 4.518 4.340 -0.001 0.000 0.203 109 Q C -0.113 175.877 176.000 -0.017 0.000 0.917 109 Q CA 0.338 56.139 55.803 -0.003 0.000 0.939 109 Q CB 0.998 29.737 28.738 0.002 0.000 1.063 109 Q HN 0.536 nan 8.270 nan 0.000 0.516 110 S N 0.155 115.820 115.700 -0.058 0.000 2.548 110 S HA 0.312 4.782 4.470 -0.001 0.000 0.278 110 S C -2.418 172.107 174.600 -0.126 0.000 1.150 110 S CA -1.046 57.110 58.200 -0.074 0.000 0.907 110 S CB 1.717 64.880 63.200 -0.061 0.000 1.108 110 S HN -0.183 nan 8.310 nan 0.000 0.459 111 P HA -0.045 nan 4.420 nan 0.000 0.221 111 P C 0.829 178.042 177.300 -0.144 0.000 1.145 111 P CA 1.084 64.062 63.100 -0.203 0.000 0.795 111 P CB 0.229 31.791 31.700 -0.230 0.000 0.775 112 E N -0.179 119.956 120.200 -0.109 0.000 2.285 112 E HA -0.008 4.342 4.350 -0.001 0.000 0.194 112 E C 0.451 176.998 176.600 -0.089 0.000 0.997 112 E CA 0.561 56.912 56.400 -0.082 0.000 0.845 112 E CB -0.326 29.337 29.700 -0.062 0.000 0.782 112 E HN 0.198 nan 8.360 nan 0.000 0.491 113 N N 1.295 119.925 118.700 -0.117 0.000 3.012 113 N HA 0.204 4.944 4.740 -0.001 0.000 0.270 113 N C -2.720 172.655 175.510 -0.225 0.000 1.469 113 N CA -1.335 51.635 53.050 -0.134 0.000 0.928 113 N CB 1.206 39.627 38.487 -0.110 0.000 1.219 113 N HN -0.028 nan 8.380 nan 0.000 0.492 114 P HA 0.024 nan 4.420 nan 0.000 0.263 114 P C -0.343 176.434 177.300 -0.872 0.000 1.175 114 P CA 0.736 63.532 63.100 -0.507 0.000 0.761 114 P CB 0.681 32.200 31.700 -0.302 0.000 0.794 115 D N 1.438 121.070 120.400 -1.280 0.000 2.623 115 D HA 0.479 5.119 4.640 -0.001 0.000 0.241 115 D C -1.656 173.858 176.300 -1.311 0.000 1.241 115 D CA -0.241 53.054 54.000 -1.175 0.000 0.788 115 D CB 1.281 41.771 40.800 -0.516 0.000 1.413 115 D HN 0.233 nan 8.370 nan 0.000 0.429 116 W N 1.223 122.463 121.300 -0.100 0.000 3.118 116 W HA 0.436 5.096 4.660 -0.001 0.000 0.328 116 W C -0.671 175.798 176.519 -0.082 0.000 1.239 116 W CA -0.877 56.397 57.345 -0.118 0.000 1.176 116 W CB 0.637 30.089 29.460 -0.014 0.000 1.433 116 W HN 0.241 nan 8.180 nan 0.000 0.562 117 F N 1.085 121.209 119.950 0.290 0.000 2.375 117 F HA 0.159 4.686 4.527 -0.001 0.000 0.333 117 F C 1.658 177.561 175.800 0.171 0.000 1.104 117 F CA -0.268 57.845 58.000 0.188 0.000 1.149 117 F CB 1.259 40.355 39.000 0.159 0.000 1.190 117 F HN 0.239 nan 8.300 nan 0.000 0.533 118 Q N 1.542 121.538 119.800 0.326 0.000 2.392 118 Q HA 0.272 4.612 4.340 -0.001 0.000 0.203 118 Q C 0.513 176.585 176.000 0.121 0.000 0.917 118 Q CA 0.102 56.012 55.803 0.178 0.000 0.939 118 Q CB 0.785 29.594 28.738 0.118 0.000 1.063 118 Q HN 0.917 nan 8.270 nan 0.000 0.516 119 G N -0.556 108.325 108.800 0.133 0.000 2.320 119 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.297 119 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.297 119 G C 0.353 175.272 174.900 0.032 0.000 1.344 119 G CA -0.104 45.038 45.100 0.070 0.000 0.851 119 G HN -0.010 nan 8.290 nan 0.000 0.567 120 T N -1.776 112.808 114.554 0.049 0.000 2.684 120 T HA 0.038 4.388 4.350 -0.001 0.000 0.267 120 T C 2.574 177.248 174.700 -0.044 0.000 1.036 120 T CA 2.637 64.802 62.100 0.109 0.000 1.148 120 T CB -0.526 68.543 68.868 0.334 0.000 0.863 120 T HN 1.692 nan 8.240 nan 0.000 0.436 121 A N 1.854 124.432 122.820 -0.404 0.000 1.930 121 A HA -0.038 4.282 4.320 -0.001 0.000 0.217 121 A C 2.117 179.502 177.584 -0.332 0.000 1.175 121 A CA 1.872 53.416 52.037 -0.822 0.000 0.627 121 A CB -1.079 17.363 19.000 -0.931 0.000 0.815 121 A HN 0.637 nan 8.150 nan 0.000 0.443 122 D N -0.028 120.261 120.400 -0.185 0.000 2.117 122 D HA -0.055 4.585 4.640 -0.001 0.000 0.197 122 D C 1.987 178.221 176.300 -0.110 0.000 0.987 122 D CA 1.724 55.679 54.000 -0.075 0.000 0.829 122 D CB -0.195 40.623 40.800 0.029 0.000 0.961 122 D HN 0.318 nan 8.370 nan 0.000 0.460 123 A N -0.134 122.518 122.820 -0.280 0.000 1.902 123 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 123 A C 2.538 179.943 177.584 -0.298 0.000 1.181 123 A CA 1.610 53.171 52.037 -0.794 0.000 0.623 123 A CB -0.867 17.419 19.000 -1.190 0.000 0.818 123 A HN 0.225 nan 8.150 nan 0.000 0.443 124 V N -0.017 119.861 119.914 -0.060 0.000 2.343 124 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 124 V C 2.647 178.803 176.094 0.103 0.000 1.051 124 V CA 2.242 64.652 62.300 0.183 0.000 1.036 124 V CB -0.783 31.230 31.823 0.317 0.000 0.654 124 V HN 0.649 nan 8.190 nan 0.000 0.451 125 R N -0.157 120.345 120.500 0.003 0.000 2.091 125 R HA -0.207 4.133 4.340 -0.001 0.000 0.238 125 R C 2.348 178.635 176.300 -0.021 0.000 1.136 125 R CA 1.757 57.856 56.100 -0.002 0.000 0.959 125 R CB -0.214 30.073 30.300 -0.021 0.000 0.856 125 R HN 0.603 nan 8.270 nan 0.000 0.437 126 Q N -1.226 118.551 119.800 -0.038 0.000 2.297 126 Q HA -0.189 4.151 4.340 -0.001 0.000 0.208 126 Q C 0.488 176.324 176.000 -0.273 0.000 0.981 126 Q CA 1.325 57.071 55.803 -0.095 0.000 0.876 126 Q CB 0.156 28.887 28.738 -0.013 0.000 0.921 126 Q HN 0.513 nan 8.270 nan 0.000 0.446 127 Y N -1.199 118.953 120.300 -0.248 0.000 2.612 127 Y HA 0.067 4.617 4.550 -0.001 0.000 0.250 127 Y C 1.191 176.266 175.900 -1.376 0.000 1.175 127 Y CA -0.452 57.157 58.100 -0.819 0.000 1.205 127 Y CB 0.600 38.426 38.460 -1.056 0.000 1.201 127 Y HN 0.046 nan 8.280 nan 0.000 0.532 128 L N 1.161 122.066 121.223 -0.530 0.000 2.081 128 L HA -0.219 4.120 4.340 -0.001 0.000 0.212 128 L C 2.377 179.061 176.870 -0.309 0.000 1.080 128 L CA 1.950 56.609 54.840 -0.300 0.000 0.754 128 L CB -0.784 41.275 42.059 0.001 0.000 0.893 128 L HN 0.558 nan 8.230 nan 0.000 0.433 129 W N -1.241 119.963 121.300 -0.160 0.000 2.364 129 W HA -0.220 4.439 4.660 -0.000 0.000 0.281 129 W C 1.845 178.318 176.519 -0.076 0.000 1.219 129 W CA 0.988 58.281 57.345 -0.087 0.000 1.220 129 W CB -1.087 28.313 29.460 -0.100 0.000 1.127 129 W HN 0.296 nan 8.180 nan 0.000 0.556 130 L N 0.345 120.653 121.223 -1.525 0.000 2.168 130 L HA 0.165 4.505 4.340 -0.001 0.000 0.203 130 L C 2.558 179.205 176.870 -0.370 0.000 1.078 130 L CA 1.429 55.535 54.840 -1.223 0.000 0.780 130 L CB -1.149 39.835 42.059 -1.792 0.000 0.939 130 L HN -0.138 nan 8.230 nan 0.000 0.451 131 F N -0.241 119.523 119.950 -0.309 0.000 2.216 131 F HA -0.152 4.374 4.527 -0.001 0.000 0.300 131 F C 2.394 178.339 175.800 0.243 0.000 1.085 131 F CA 0.531 58.532 58.000 0.002 0.000 1.326 131 F CB -0.236 38.590 39.000 -0.291 0.000 1.027 131 F HN 0.139 nan 8.300 nan 0.000 0.497 132 E N 0.785 121.148 120.200 0.271 0.000 2.204 132 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 132 E C 1.706 178.424 176.600 0.196 0.000 0.989 132 E CA 0.832 57.390 56.400 0.263 0.000 0.824 132 E CB -0.258 29.553 29.700 0.185 0.000 0.756 132 E HN 0.591 nan 8.360 nan 0.000 0.477 133 E N -0.143 120.132 120.200 0.124 0.000 2.409 133 E HA -0.072 4.277 4.350 -0.001 0.000 0.198 133 E C 0.313 176.896 176.600 -0.028 0.000 1.024 133 E CA 0.329 56.743 56.400 0.025 0.000 0.861 133 E CB 0.025 29.690 29.700 -0.059 0.000 0.788 133 E HN 0.279 nan 8.360 nan 0.000 0.521 134 H N 0.468 119.651 119.070 0.188 0.000 2.502 134 H HA 0.140 4.696 4.556 -0.001 0.000 0.327 134 H C -0.167 175.246 175.328 0.141 0.000 1.099 134 H CA 0.031 56.196 56.048 0.194 0.000 1.323 134 H CB 1.335 31.270 29.762 0.288 0.000 1.450 134 H HN -0.142 nan 8.280 nan 0.000 0.502 135 T N 4.430 119.108 114.554 0.207 0.000 3.176 135 T HA 0.295 4.644 4.350 -0.001 0.000 0.301 135 T C 0.485 175.245 174.700 0.100 0.000 1.115 135 T CA -0.528 61.645 62.100 0.122 0.000 1.027 135 T CB -0.896 68.023 68.868 0.085 0.000 1.063 135 T HN 0.407 nan 8.240 nan 0.000 0.669 136 V N 0.993 120.944 119.914 0.062 0.000 3.160 136 V HA 0.587 4.707 4.120 -0.001 0.000 0.310 136 V C 0.562 176.601 176.094 -0.093 0.000 1.181 136 V CA -1.127 61.166 62.300 -0.011 0.000 1.047 136 V CB 1.760 33.571 31.823 -0.019 0.000 1.068 136 V HN 0.517 nan 8.190 nan 0.000 0.441 137 L N -0.399 120.755 121.223 -0.114 0.000 2.357 137 L HA 0.463 4.803 4.340 -0.001 0.000 0.211 137 L C 0.548 177.292 176.870 -0.211 0.000 1.075 137 L CA 0.777 55.542 54.840 -0.125 0.000 0.830 137 L CB 0.129 42.146 42.059 -0.069 0.000 0.996 137 L HN 0.814 nan 8.230 nan 0.000 0.467 138 E N -1.968 118.067 120.200 -0.275 0.000 2.413 138 E HA 0.411 4.761 4.350 -0.001 0.000 0.277 138 E C -1.656 174.725 176.600 -0.365 0.000 0.958 138 E CA -0.542 55.642 56.400 -0.361 0.000 0.779 138 E CB 1.747 31.243 29.700 -0.340 0.000 1.278 138 E HN -0.084 nan 8.360 nan 0.000 0.456 139 Y N 0.834 121.024 120.300 -0.183 0.000 2.341 139 Y HA 0.466 5.015 4.550 -0.001 0.000 0.337 139 Y C -0.600 175.143 175.900 -0.262 0.000 1.014 139 Y CA -1.330 56.643 58.100 -0.211 0.000 1.111 139 Y CB 1.347 39.695 38.460 -0.187 0.000 1.194 139 Y HN 0.279 nan 8.280 nan 0.000 0.462 140 L N 5.641 126.795 121.223 -0.115 0.000 2.262 140 L HA 0.469 4.808 4.340 -0.001 0.000 0.288 140 L C -1.248 175.504 176.870 -0.196 0.000 1.035 140 L CA -0.509 54.209 54.840 -0.204 0.000 0.820 140 L CB 0.118 42.006 42.059 -0.284 0.000 1.204 140 L HN 0.424 nan 8.230 nan 0.000 0.424 141 I N 6.915 127.388 120.570 -0.162 0.000 2.315 141 I HA 0.291 4.460 4.170 -0.001 0.000 0.291 141 I C -0.421 175.593 176.117 -0.171 0.000 1.006 141 I CA -0.370 60.831 61.300 -0.165 0.000 1.265 141 I CB 1.102 39.003 38.000 -0.165 0.000 1.387 141 I HN 0.544 nan 8.210 nan 0.000 0.475 142 L N 6.300 127.450 121.223 -0.121 0.000 2.353 142 L HA 0.651 4.990 4.340 -0.001 0.000 0.270 142 L C 0.110 176.997 176.870 0.029 0.000 1.003 142 L CA -0.504 54.307 54.840 -0.048 0.000 0.862 142 L CB 1.584 43.646 42.059 0.004 0.000 1.221 142 L HN 0.644 nan 8.230 nan 0.000 0.430 143 A N 2.531 125.379 122.820 0.047 0.000 2.317 143 A HA 0.940 5.259 4.320 -0.001 0.000 0.327 143 A C 0.454 178.187 177.584 0.247 0.000 1.178 143 A CA 0.163 52.275 52.037 0.126 0.000 0.817 143 A CB 1.255 20.341 19.000 0.142 0.000 1.189 143 A HN 0.936 nan 8.150 nan 0.000 0.489 144 G N 1.126 110.006 108.800 0.133 0.000 2.710 144 G HA2 0.003 3.963 3.960 -0.001 0.000 0.668 144 G HA3 0.003 3.963 3.960 -0.001 0.000 0.668 144 G C -1.144 173.557 174.900 -0.332 0.000 1.320 144 G CA -0.328 44.751 45.100 -0.034 0.000 0.860 144 G HN 0.810 nan 8.290 nan 0.000 0.538 145 D N 1.218 121.203 120.400 -0.692 0.000 2.440 145 D HA 0.561 5.201 4.640 -0.001 0.000 0.239 145 D C -0.312 175.442 176.300 -0.911 0.000 1.084 145 D CA 0.078 53.740 54.000 -0.562 0.000 0.843 145 D CB 0.990 41.638 40.800 -0.255 0.000 1.097 145 D HN 0.512 nan 8.370 nan 0.000 0.531 146 H N 0.094 119.033 119.070 -0.219 0.000 2.851 146 H HA 0.411 4.966 4.556 -0.001 0.000 0.372 146 H C -0.872 174.267 175.328 -0.315 0.000 1.158 146 H CA -0.970 54.771 56.048 -0.512 0.000 1.159 146 H CB 1.846 30.840 29.762 -1.279 0.000 1.757 146 H HN 0.144 nan 8.280 nan 0.000 0.546 147 L N 4.182 125.210 121.223 -0.325 0.000 2.265 147 L HA 0.410 4.749 4.340 -0.001 0.000 0.288 147 L C -1.275 175.413 176.870 -0.303 0.000 1.058 147 L CA -0.083 54.474 54.840 -0.471 0.000 0.809 147 L CB -0.812 40.979 42.059 -0.447 0.000 1.179 147 L HN 0.772 nan 8.230 nan 0.000 0.429 148 Y N 2.965 122.921 120.300 -0.573 0.000 2.765 148 Y HA 0.521 5.070 4.550 -0.001 0.000 0.350 148 Y C -1.532 174.488 175.900 0.199 0.000 1.196 148 Y CA -1.396 56.713 58.100 0.014 0.000 1.119 148 Y CB 0.774 39.376 38.460 0.237 0.000 1.368 148 Y HN 0.624 nan 8.280 nan 0.000 0.463 149 R N 3.871 124.545 120.500 0.290 0.000 2.621 149 R HA 0.811 5.151 4.340 -0.001 0.000 0.292 149 R C -1.843 174.498 176.300 0.069 0.000 0.969 149 R CA -0.949 55.158 56.100 0.012 0.000 0.887 149 R CB 1.984 32.319 30.300 0.058 0.000 1.180 149 R HN 1.035 nan 8.270 nan 0.000 0.450 150 M N 3.139 122.639 119.600 -0.168 0.000 2.413 150 M HA 0.239 4.719 4.480 -0.001 0.000 0.287 150 M C -2.042 173.962 176.300 -0.493 0.000 1.186 150 M CA -0.685 54.508 55.300 -0.179 0.000 0.927 150 M CB 2.317 34.953 32.600 0.060 0.000 1.715 150 M HN 0.665 nan 8.290 nan 0.000 0.478 151 D N 2.567 122.785 120.400 -0.304 0.000 2.467 151 D HA 0.239 4.878 4.640 -0.001 0.000 0.220 151 D C -0.250 175.969 176.300 -0.135 0.000 1.103 151 D CA -0.003 53.859 54.000 -0.230 0.000 0.886 151 D CB 0.244 40.991 40.800 -0.088 0.000 1.025 151 D HN 0.576 nan 8.370 nan 0.000 0.514 152 Y N 1.772 122.120 120.300 0.079 0.000 2.569 152 Y HA -0.071 4.479 4.550 -0.000 0.000 0.293 152 Y C 1.934 177.892 175.900 0.097 0.000 1.144 152 Y CA 0.320 58.498 58.100 0.130 0.000 1.321 152 Y CB 0.001 38.541 38.460 0.133 0.000 0.982 152 Y HN 0.451 nan 8.280 nan 0.000 0.558 153 E N 0.520 120.824 120.200 0.173 0.000 2.051 153 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 153 E C 1.970 178.621 176.600 0.085 0.000 0.991 153 E CA 0.831 57.293 56.400 0.102 0.000 0.799 153 E CB -0.073 29.666 29.700 0.065 0.000 0.748 153 E HN 0.307 nan 8.360 nan 0.000 0.449 154 K N 0.547 121.007 120.400 0.100 0.000 2.147 154 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 154 K C 1.923 178.559 176.600 0.061 0.000 1.049 154 K CA 0.585 56.947 56.287 0.124 0.000 0.936 154 K CB -0.475 32.142 32.500 0.194 0.000 0.722 154 K HN 0.101 nan 8.250 nan 0.000 0.446 155 F N 1.918 121.683 119.950 -0.309 0.000 2.051 155 F HA -0.142 4.385 4.527 -0.001 0.000 0.296 155 F C 2.080 177.689 175.800 -0.319 0.000 1.122 155 F CA 1.145 58.708 58.000 -0.727 0.000 1.201 155 F CB -0.631 38.111 39.000 -0.430 0.000 0.978 155 F HN -0.138 nan 8.300 nan 0.000 0.472 156 I N 0.069 120.556 120.570 -0.140 0.000 2.286 156 I HA -0.318 3.851 4.170 -0.001 0.000 0.248 156 I C 2.562 178.645 176.117 -0.057 0.000 1.115 156 I CA 1.612 62.794 61.300 -0.195 0.000 1.392 156 I CB -0.643 37.281 38.000 -0.126 0.000 1.065 156 I HN 0.288 nan 8.210 nan 0.000 0.418 157 Q N 1.240 121.037 119.800 -0.006 0.000 2.061 157 Q HA -0.256 4.083 4.340 -0.001 0.000 0.204 157 Q C 2.327 178.355 176.000 0.047 0.000 0.984 157 Q CA 2.188 58.008 55.803 0.029 0.000 0.846 157 Q CB -0.166 28.601 28.738 0.049 0.000 0.902 157 Q HN 0.525 nan 8.270 nan 0.000 0.421 158 A N 0.064 122.925 122.820 0.068 0.000 1.917 158 A HA -0.294 4.026 4.320 -0.001 0.000 0.219 158 A C 1.831 179.456 177.584 0.069 0.000 1.182 158 A CA 1.985 54.094 52.037 0.121 0.000 0.633 158 A CB -1.193 17.967 19.000 0.267 0.000 0.819 158 A HN 0.741 nan 8.150 nan 0.000 0.448 159 H N -0.323 118.682 119.070 -0.108 0.000 2.319 159 H HA -0.111 4.445 4.556 -0.001 0.000 0.299 159 H C 2.292 177.574 175.328 -0.077 0.000 1.092 159 H CA 2.278 58.246 56.048 -0.134 0.000 1.302 159 H CB -0.047 29.560 29.762 -0.259 0.000 1.373 159 H HN 0.457 nan 8.280 nan 0.000 0.497 160 R N 0.093 120.617 120.500 0.041 0.000 2.092 160 R HA -0.087 4.252 4.340 -0.001 0.000 0.231 160 R C 2.328 178.607 176.300 -0.034 0.000 1.119 160 R CA 1.527 57.623 56.100 -0.007 0.000 0.970 160 R CB -0.115 30.201 30.300 0.026 0.000 0.864 160 R HN 0.555 nan 8.270 nan 0.000 0.440 161 E N 0.018 120.213 120.200 -0.009 0.000 2.152 161 E HA -0.107 4.243 4.350 -0.001 0.000 0.192 161 E C 1.569 178.158 176.600 -0.020 0.000 0.983 161 E CA 1.604 58.002 56.400 -0.004 0.000 0.818 161 E CB 0.114 29.827 29.700 0.022 0.000 0.758 161 E HN 0.404 nan 8.360 nan 0.000 0.467 162 T N -1.830 112.701 114.554 -0.037 0.000 3.107 162 T HA 0.014 4.364 4.350 -0.001 0.000 0.249 162 T C 0.454 175.099 174.700 -0.091 0.000 1.096 162 T CA 0.359 62.432 62.100 -0.046 0.000 1.012 162 T CB 0.087 68.938 68.868 -0.027 0.000 0.977 162 T HN -0.026 nan 8.240 nan 0.000 0.527 163 D N 1.081 121.405 120.400 -0.127 0.000 2.751 163 D HA -0.162 4.478 4.640 -0.001 0.000 0.233 163 D C 0.304 176.478 176.300 -0.211 0.000 1.149 163 D CA 0.631 54.542 54.000 -0.148 0.000 0.682 163 D CB -1.405 39.347 40.800 -0.079 0.000 1.068 163 D HN 0.907 nan 8.370 nan 0.000 0.429 164 A N -0.127 122.478 122.820 -0.359 0.000 2.366 164 A HA 0.289 4.608 4.320 -0.001 0.000 0.249 164 A C 1.301 178.633 177.584 -0.420 0.000 1.084 164 A CA 0.283 52.105 52.037 -0.359 0.000 0.794 164 A CB 0.522 19.314 19.000 -0.347 0.000 1.034 164 A HN 0.236 nan 8.150 nan 0.000 0.491 165 D N -0.127 120.195 120.400 -0.130 0.000 2.262 165 D HA 0.192 4.832 4.640 -0.001 0.000 0.212 165 D C 0.038 176.443 176.300 0.175 0.000 0.964 165 D CA 1.301 55.308 54.000 0.011 0.000 0.875 165 D CB 0.254 41.078 40.800 0.039 0.000 0.996 165 D HN 0.500 nan 8.370 nan 0.000 0.497 166 I N 0.431 121.093 120.570 0.154 0.000 2.607 166 I HA 0.150 4.320 4.170 -0.001 0.000 0.290 166 I C -0.861 175.372 176.117 0.194 0.000 1.129 166 I CA -0.341 61.073 61.300 0.189 0.000 1.042 166 I CB 2.652 40.706 38.000 0.090 0.000 1.242 166 I HN -0.367 nan 8.210 nan 0.000 0.421 167 T N 5.159 119.838 114.554 0.209 0.000 2.797 167 T HA 0.563 4.913 4.350 -0.001 0.000 0.279 167 T C -0.381 174.494 174.700 0.290 0.000 0.991 167 T CA -0.535 61.675 62.100 0.183 0.000 0.979 167 T CB 2.010 70.889 68.868 0.020 0.000 0.943 167 T HN 0.182 nan 8.240 nan 0.000 0.444 168 V N 2.473 122.635 119.914 0.412 0.000 2.448 168 V HA 0.685 4.804 4.120 -0.001 0.000 0.295 168 V C 0.439 176.801 176.094 0.448 0.000 1.025 168 V CA -1.235 61.363 62.300 0.496 0.000 0.859 168 V CB 1.377 33.450 31.823 0.417 0.000 0.988 168 V HN 1.106 nan 8.190 nan 0.000 0.431 169 A N 3.911 126.917 122.820 0.309 0.000 2.450 169 A HA 0.724 5.043 4.320 -0.001 0.000 0.255 169 A C 0.451 178.019 177.584 -0.026 0.000 1.096 169 A CA 0.220 52.274 52.037 0.028 0.000 0.778 169 A CB 0.290 19.068 19.000 -0.370 0.000 1.031 169 A HN 1.398 nan 8.150 nan 0.000 0.494 170 A N 2.468 125.283 122.820 -0.009 0.000 2.303 170 A HA 0.613 4.933 4.320 -0.001 0.000 0.320 170 A C -0.754 176.743 177.584 -0.146 0.000 1.192 170 A CA -0.465 51.528 52.037 -0.072 0.000 0.821 170 A CB 0.678 19.663 19.000 -0.025 0.000 1.188 170 A HN 1.191 nan 8.150 nan 0.000 0.492 171 L N 5.481 126.556 121.223 -0.245 0.000 2.276 171 L HA 0.513 4.853 4.340 -0.001 0.000 0.286 171 L C -2.236 174.505 176.870 -0.215 0.000 1.024 171 L CA -1.855 52.811 54.840 -0.290 0.000 0.826 171 L CB 1.473 43.204 42.059 -0.546 0.000 1.211 171 L HN 0.443 nan 8.230 nan 0.000 0.422 172 P HA 0.252 nan 4.420 nan 0.000 0.276 172 P C -1.175 176.059 177.300 -0.110 0.000 1.230 172 P CA -0.243 62.796 63.100 -0.102 0.000 0.776 172 P CB 1.061 32.713 31.700 -0.080 0.000 0.888 173 M N 0.700 120.258 119.600 -0.070 0.000 2.683 173 M HA 0.492 4.971 4.480 -0.001 0.000 0.274 173 M C -0.819 175.521 176.300 0.068 0.000 1.272 173 M CA -1.020 54.241 55.300 -0.064 0.000 0.833 173 M CB 2.072 34.545 32.600 -0.212 0.000 1.708 173 M HN 0.131 nan 8.290 nan 0.000 0.463 174 D N 0.412 120.851 120.400 0.065 0.000 2.411 174 D HA 0.110 4.750 4.640 -0.001 0.000 0.251 174 D C 0.293 176.742 176.300 0.248 0.000 1.201 174 D CA -0.253 53.834 54.000 0.145 0.000 0.996 174 D CB 1.281 42.126 40.800 0.074 0.000 1.101 174 D HN 0.938 nan 8.370 nan 0.000 0.504 175 E N -0.399 120.004 120.200 0.339 0.000 2.160 175 E HA -0.255 4.094 4.350 -0.001 0.000 0.195 175 E C 1.541 178.156 176.600 0.026 0.000 0.991 175 E CA 1.104 57.668 56.400 0.274 0.000 0.810 175 E CB 0.145 30.058 29.700 0.355 0.000 0.742 175 E HN 0.249 nan 8.360 nan 0.000 0.466 176 K N 0.915 121.347 120.400 0.053 0.000 2.103 176 K HA -0.090 4.229 4.320 -0.001 0.000 0.204 176 K C 2.067 178.683 176.600 0.026 0.000 1.052 176 K CA 1.215 57.521 56.287 0.031 0.000 0.945 176 K CB -0.095 32.431 32.500 0.044 0.000 0.722 176 K HN -0.020 nan 8.250 nan 0.000 0.443 177 R N -0.658 119.854 120.500 0.020 0.000 2.127 177 R HA 0.099 4.439 4.340 -0.001 0.000 0.217 177 R C 1.964 178.279 176.300 0.025 0.000 1.074 177 R CA 0.909 57.036 56.100 0.045 0.000 0.991 177 R CB -0.189 30.099 30.300 -0.019 0.000 0.895 177 R HN 0.210 nan 8.270 nan 0.000 0.450 178 A N 0.712 123.459 122.820 -0.122 0.000 1.917 178 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 178 A C 2.085 179.609 177.584 -0.100 0.000 1.182 178 A CA 2.274 54.163 52.037 -0.247 0.000 0.633 178 A CB -1.238 17.332 19.000 -0.717 0.000 0.819 178 A HN 0.608 nan 8.150 nan 0.000 0.448 179 T N -2.544 111.955 114.554 -0.092 0.000 2.996 179 T HA 0.114 4.464 4.350 -0.001 0.000 0.271 179 T C 1.394 176.129 174.700 0.059 0.000 1.126 179 T CA 1.478 63.556 62.100 -0.036 0.000 1.103 179 T CB -0.343 68.505 68.868 -0.033 0.000 0.870 179 T HN 0.664 nan 8.240 nan 0.000 0.528 180 A N -0.474 122.464 122.820 0.197 0.000 2.267 180 A HA 0.584 4.904 4.320 -0.001 0.000 0.213 180 A C 0.266 177.844 177.584 -0.010 0.000 1.192 180 A CA -0.376 51.721 52.037 0.100 0.000 0.851 180 A CB 0.002 19.031 19.000 0.048 0.000 0.881 180 A HN 0.434 nan 8.150 nan 0.000 0.494 181 F N -1.225 118.709 119.950 -0.027 0.000 2.631 181 F HA 0.629 5.156 4.527 -0.001 0.000 0.350 181 F C 0.970 176.774 175.800 0.006 0.000 1.080 181 F CA -1.538 56.460 58.000 -0.003 0.000 1.026 181 F CB 0.408 39.400 39.000 -0.013 0.000 1.347 181 F HN -0.047 nan 8.300 nan 0.000 0.501 182 G N 1.504 110.464 108.800 0.266 0.000 2.327 182 G HA2 0.557 4.517 3.960 -0.001 0.000 0.302 182 G HA3 0.557 4.517 3.960 -0.001 0.000 0.302 182 G C -0.872 174.156 174.900 0.213 0.000 1.113 182 G CA -0.394 44.833 45.100 0.211 0.000 0.921 182 G HN 0.428 nan 8.290 nan 0.000 0.425 183 L N 1.822 123.135 121.223 0.149 0.000 2.387 183 L HA 0.648 4.988 4.340 -0.001 0.000 0.266 183 L C 0.464 177.340 176.870 0.011 0.000 1.059 183 L CA -0.756 54.129 54.840 0.076 0.000 0.801 183 L CB 1.710 43.789 42.059 0.033 0.000 1.223 183 L HN 0.313 nan 8.230 nan 0.000 0.456 184 M N 1.228 120.765 119.600 -0.106 0.000 2.644 184 M HA 0.487 4.966 4.480 -0.001 0.000 0.304 184 M C -0.927 175.250 176.300 -0.204 0.000 1.215 184 M CA -0.671 54.411 55.300 -0.364 0.000 0.871 184 M CB 2.744 35.066 32.600 -0.462 0.000 1.740 184 M HN 0.361 nan 8.290 nan 0.000 0.464 185 K N 3.009 123.261 120.400 -0.245 0.000 2.426 185 K HA 0.707 5.027 4.320 -0.001 0.000 0.254 185 K C -1.506 175.013 176.600 -0.135 0.000 0.936 185 K CA -0.526 55.685 56.287 -0.127 0.000 0.801 185 K CB 1.676 34.131 32.500 -0.075 0.000 1.139 185 K HN 0.789 nan 8.250 nan 0.000 0.424 186 I N 0.047 120.561 120.570 -0.093 0.000 2.863 186 I HA 0.548 4.717 4.170 -0.001 0.000 0.311 186 I C -0.149 175.940 176.117 -0.047 0.000 1.026 186 I CA -0.936 60.321 61.300 -0.071 0.000 1.077 186 I CB 1.546 39.511 38.000 -0.060 0.000 1.262 186 I HN 0.618 nan 8.210 nan 0.000 0.461 187 D N 1.541 121.922 120.400 -0.033 0.000 2.530 187 D HA 0.162 4.801 4.640 -0.001 0.000 0.282 187 D C 0.575 176.860 176.300 -0.025 0.000 1.204 187 D CA -0.173 53.812 54.000 -0.024 0.000 1.093 187 D CB 0.253 41.044 40.800 -0.014 0.000 1.154 187 D HN 0.676 nan 8.370 nan 0.000 0.593 188 E N -1.068 119.120 120.200 -0.020 0.000 2.208 188 E HA -0.085 4.265 4.350 -0.001 0.000 0.193 188 E C 0.791 177.380 176.600 -0.018 0.000 0.988 188 E CA 0.774 57.161 56.400 -0.022 0.000 0.828 188 E CB 0.016 29.705 29.700 -0.019 0.000 0.763 188 E HN 0.383 nan 8.360 nan 0.000 0.478 189 E N -0.537 119.655 120.200 -0.013 0.000 2.403 189 E HA 0.101 4.451 4.350 -0.001 0.000 0.188 189 E C 0.780 177.378 176.600 -0.003 0.000 1.056 189 E CA 0.405 56.800 56.400 -0.007 0.000 0.892 189 E CB 0.521 30.219 29.700 -0.003 0.000 1.049 189 E HN 0.340 nan 8.360 nan 0.000 0.465 190 G N 1.407 110.201 108.800 -0.010 0.000 2.184 190 G HA2 -0.413 3.546 3.960 -0.001 0.000 0.264 190 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.264 190 G C 0.491 175.395 174.900 0.007 0.000 0.975 190 G CA 0.400 45.498 45.100 -0.004 0.000 0.642 190 G HN 0.349 nan 8.290 nan 0.000 0.536 191 R N 0.404 120.906 120.500 0.004 0.000 2.491 191 R HA 0.504 4.844 4.340 -0.001 0.000 0.283 191 R C 0.477 176.773 176.300 -0.007 0.000 1.072 191 R CA -0.545 55.561 56.100 0.011 0.000 1.048 191 R CB 0.116 30.422 30.300 0.011 0.000 0.983 191 R HN 0.270 nan 8.270 nan 0.000 0.450 192 I N 6.854 127.422 120.570 -0.004 0.000 2.416 192 I HA 0.040 4.210 4.170 -0.001 0.000 0.288 192 I C 1.404 177.503 176.117 -0.030 0.000 1.051 192 I CA 0.088 61.348 61.300 -0.067 0.000 1.375 192 I CB 1.177 39.111 38.000 -0.110 0.000 1.407 192 I HN 0.728 nan 8.210 nan 0.000 0.516 193 I N 1.911 122.442 120.570 -0.066 0.000 4.139 193 I HA 0.434 4.604 4.170 -0.001 0.000 0.320 193 I C 0.434 176.557 176.117 0.010 0.000 1.290 193 I CA 0.109 61.405 61.300 -0.007 0.000 1.253 193 I CB 0.553 38.548 38.000 -0.007 0.000 1.122 193 I HN 0.619 nan 8.210 nan 0.000 0.421 194 E N 0.598 120.753 120.200 -0.075 0.000 2.407 194 E HA 0.521 4.871 4.350 -0.001 0.000 0.279 194 E C -1.941 174.571 176.600 -0.145 0.000 1.012 194 E CA -0.673 55.731 56.400 0.006 0.000 0.800 194 E CB 2.257 31.971 29.700 0.023 0.000 1.276 194 E HN 0.071 nan 8.360 nan 0.000 0.452 195 F N 0.720 120.686 119.950 0.026 0.000 2.593 195 F HA 0.831 5.358 4.527 -0.001 0.000 0.320 195 F C -0.337 175.478 175.800 0.025 0.000 1.060 195 F CA -0.483 57.534 58.000 0.028 0.000 0.940 195 F CB 2.609 41.619 39.000 0.017 0.000 1.268 195 F HN 0.499 nan 8.300 nan 0.000 0.475 196 A N 1.713 124.670 122.820 0.228 0.000 2.442 196 A HA 0.559 4.879 4.320 -0.001 0.000 0.284 196 A C -1.405 176.250 177.584 0.119 0.000 1.058 196 A CA -0.624 51.492 52.037 0.132 0.000 0.738 196 A CB 1.082 20.129 19.000 0.079 0.000 1.242 196 A HN 0.603 nan 8.150 nan 0.000 0.421 197 E N 2.363 122.619 120.200 0.093 0.000 2.166 197 E HA 0.304 4.653 4.350 -0.001 0.000 0.279 197 E C -0.129 176.498 176.600 0.045 0.000 1.095 197 E CA 0.302 56.745 56.400 0.071 0.000 0.888 197 E CB -0.176 29.549 29.700 0.042 0.000 1.041 197 E HN 0.463 nan 8.360 nan 0.000 0.414 198 K N 3.793 124.223 120.400 0.049 0.000 3.490 198 K HA -0.164 4.155 4.320 -0.001 0.000 0.273 198 K C -2.159 174.444 176.600 0.005 0.000 0.916 198 K CA 0.584 56.887 56.287 0.026 0.000 0.718 198 K CB -1.265 31.240 32.500 0.008 0.000 1.477 198 K HN 0.552 nan 8.250 nan 0.000 0.452 199 P HA 0.030 nan 4.420 nan 0.000 0.272 199 P C -0.393 176.882 177.300 -0.042 0.000 1.230 199 P CA 0.184 63.273 63.100 -0.019 0.000 0.788 199 P CB 0.905 32.592 31.700 -0.023 0.000 0.949 200 Q N -0.596 119.190 119.800 -0.024 0.000 2.534 200 Q HA 0.486 4.826 4.340 -0.001 0.000 0.290 200 Q C 0.395 176.393 176.000 -0.003 0.000 0.991 200 Q CA -0.590 55.200 55.803 -0.022 0.000 0.783 200 Q CB 1.926 30.658 28.738 -0.011 0.000 1.470 200 Q HN 0.733 nan 8.270 nan 0.000 0.406 201 G N 1.083 109.886 108.800 0.004 0.000 2.632 201 G HA2 -0.420 3.539 3.960 -0.001 0.000 0.322 201 G HA3 -0.420 3.539 3.960 -0.001 0.000 0.322 201 G C 0.669 175.584 174.900 0.025 0.000 1.326 201 G CA 0.988 46.098 45.100 0.016 0.000 0.986 201 G HN 0.801 nan 8.290 nan 0.000 0.541 202 E N -0.421 119.794 120.200 0.024 0.000 2.114 202 E HA -0.286 4.064 4.350 -0.001 0.000 0.199 202 E C 2.563 179.183 176.600 0.034 0.000 1.008 202 E CA 1.771 58.188 56.400 0.029 0.000 0.810 202 E CB -0.127 29.587 29.700 0.024 0.000 0.739 202 E HN 0.594 nan 8.360 nan 0.000 0.456 203 Q N 0.447 120.264 119.800 0.028 0.000 2.123 203 Q HA -0.162 4.178 4.340 -0.001 0.000 0.199 203 Q C 2.243 178.265 176.000 0.037 0.000 0.966 203 Q CA 0.757 56.578 55.803 0.031 0.000 0.845 203 Q CB -0.009 28.744 28.738 0.025 0.000 0.907 203 Q HN 0.216 nan 8.270 nan 0.000 0.439 204 L N 0.713 121.947 121.223 0.019 0.000 2.012 204 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 204 L C 2.134 179.083 176.870 0.132 0.000 1.073 204 L CA 1.858 56.696 54.840 -0.003 0.000 0.748 204 L CB -0.619 41.397 42.059 -0.072 0.000 0.891 204 L HN 0.242 nan 8.230 nan 0.000 0.431 205 Q N 0.071 119.950 119.800 0.132 0.000 2.096 205 Q HA -0.146 4.194 4.340 -0.001 0.000 0.204 205 Q C 2.283 178.363 176.000 0.133 0.000 0.982 205 Q CA 1.780 57.679 55.803 0.160 0.000 0.850 205 Q CB -0.845 27.950 28.738 0.094 0.000 0.901 205 Q HN 0.699 nan 8.270 nan 0.000 0.422 206 A N 0.143 123.020 122.820 0.095 0.000 2.125 206 A HA -0.099 4.221 4.320 -0.001 0.000 0.219 206 A C 1.746 179.382 177.584 0.086 0.000 1.156 206 A CA 0.977 53.056 52.037 0.070 0.000 0.671 206 A CB -0.197 18.834 19.000 0.051 0.000 0.794 206 A HN 0.198 nan 8.150 nan 0.000 0.459 207 M N -0.110 119.585 119.600 0.158 0.000 2.495 207 M HA 0.146 4.626 4.480 -0.001 0.000 0.237 207 M C 0.185 176.627 176.300 0.237 0.000 1.131 207 M CA 0.186 55.601 55.300 0.192 0.000 1.032 207 M CB -0.778 31.943 32.600 0.202 0.000 1.513 207 M HN 0.206 nan 8.290 nan 0.000 0.488 208 K N 1.841 122.323 120.400 0.136 0.000 2.489 208 K HA 0.235 4.555 4.320 -0.001 0.000 0.278 208 K C -0.047 176.445 176.600 -0.180 0.000 1.000 208 K CA 0.084 56.221 56.287 -0.250 0.000 1.012 208 K CB 0.690 33.032 32.500 -0.264 0.000 0.903 208 K HN 0.106 nan 8.250 nan 0.000 0.485 209 V N -1.098 118.665 119.914 -0.251 0.000 3.049 209 V HA 0.252 4.371 4.120 -0.001 0.000 0.309 209 V C -0.823 175.176 176.094 -0.158 0.000 1.148 209 V CA -1.206 61.004 62.300 -0.150 0.000 0.990 209 V CB 2.001 33.765 31.823 -0.098 0.000 1.039 209 V HN 0.659 nan 8.190 nan 0.000 0.430 210 D N 2.399 122.731 120.400 -0.113 0.000 2.416 210 D HA 0.214 4.854 4.640 -0.001 0.000 0.240 210 D C 1.314 177.558 176.300 -0.093 0.000 1.250 210 D CA 0.421 54.361 54.000 -0.101 0.000 0.967 210 D CB 0.758 41.511 40.800 -0.077 0.000 1.059 210 D HN 0.751 nan 8.370 nan 0.000 0.512 211 T N 1.543 116.034 114.554 -0.105 0.000 3.052 211 T HA -0.137 4.213 4.350 -0.001 0.000 0.270 211 T C 1.747 176.398 174.700 -0.082 0.000 1.147 211 T CA 0.954 62.998 62.100 -0.094 0.000 1.089 211 T CB -0.056 68.754 68.868 -0.098 0.000 0.875 211 T HN 0.357 nan 8.240 nan 0.000 0.541 212 T N 1.868 116.377 114.554 -0.076 0.000 2.867 212 T HA 0.007 4.357 4.350 -0.001 0.000 0.268 212 T C 1.871 176.533 174.700 -0.063 0.000 1.057 212 T CA 0.451 62.511 62.100 -0.067 0.000 1.136 212 T CB -0.264 68.568 68.868 -0.059 0.000 0.874 212 T HN 0.298 nan 8.240 nan 0.000 0.466 213 I N 1.095 121.628 120.570 -0.061 0.000 2.335 213 I HA -0.113 4.057 4.170 -0.001 0.000 0.251 213 I C 1.851 177.933 176.117 -0.058 0.000 1.129 213 I CA 1.485 62.753 61.300 -0.053 0.000 1.402 213 I CB -0.932 37.039 38.000 -0.049 0.000 1.069 213 I HN 0.351 nan 8.210 nan 0.000 0.424 214 L N -0.621 120.558 121.223 -0.073 0.000 2.607 214 L HA 0.277 4.617 4.340 -0.001 0.000 0.228 214 L C 1.498 178.298 176.870 -0.116 0.000 1.123 214 L CA 0.526 55.309 54.840 -0.094 0.000 0.890 214 L CB 0.081 42.079 42.059 -0.101 0.000 1.103 214 L HN 0.449 nan 8.230 nan 0.000 0.468 215 G N -0.236 108.508 108.800 -0.095 0.000 2.475 215 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.198 215 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.198 215 G C 0.117 174.967 174.900 -0.083 0.000 2.226 215 G CA -0.504 44.539 45.100 -0.095 0.000 1.626 215 G HN -0.039 nan 8.290 nan 0.000 0.534 216 L N 2.153 123.322 121.223 -0.090 0.000 4.422 216 L HA -0.113 4.227 4.340 -0.001 0.000 0.545 216 L C 0.534 177.365 176.870 -0.064 0.000 1.042 216 L CA 0.989 55.782 54.840 -0.077 0.000 0.533 216 L CB -0.094 41.918 42.059 -0.078 0.000 0.674 216 L HN 0.762 nan 8.230 nan 0.000 1.072 217 D N 3.975 124.341 120.400 -0.056 0.000 2.493 217 D HA -0.073 4.567 4.640 -0.001 0.000 0.240 217 D C 1.243 177.515 176.300 -0.047 0.000 1.142 217 D CA -0.047 53.925 54.000 -0.048 0.000 0.872 217 D CB 0.705 41.480 40.800 -0.041 0.000 1.173 217 D HN 0.427 nan 8.370 nan 0.000 0.467 218 D N 3.731 124.104 120.400 -0.044 0.000 2.248 218 D HA -0.307 4.333 4.640 -0.001 0.000 0.189 218 D C 1.554 177.827 176.300 -0.044 0.000 1.011 218 D CA 1.531 55.504 54.000 -0.045 0.000 0.868 218 D CB -0.030 40.747 40.800 -0.038 0.000 0.931 218 D HN 0.598 nan 8.370 nan 0.000 0.449 219 K N 0.938 121.316 120.400 -0.037 0.000 1.988 219 K HA -0.228 4.091 4.320 -0.001 0.000 0.221 219 K C 2.325 178.902 176.600 -0.038 0.000 1.053 219 K CA 1.642 57.909 56.287 -0.034 0.000 0.959 219 K CB -0.062 32.422 32.500 -0.027 0.000 0.728 219 K HN 0.006 nan 8.250 nan 0.000 0.447 220 R N -0.110 120.367 120.500 -0.038 0.000 2.105 220 R HA -0.147 4.192 4.340 -0.001 0.000 0.239 220 R C 2.415 178.682 176.300 -0.054 0.000 1.135 220 R CA 1.196 57.272 56.100 -0.040 0.000 0.967 220 R CB -0.453 29.823 30.300 -0.040 0.000 0.861 220 R HN 0.385 nan 8.270 nan 0.000 0.442 221 A N 1.626 124.409 122.820 -0.062 0.000 1.917 221 A HA -0.246 4.074 4.320 -0.001 0.000 0.219 221 A C 2.086 179.616 177.584 -0.091 0.000 1.182 221 A CA 1.646 53.636 52.037 -0.078 0.000 0.633 221 A CB -0.430 18.526 19.000 -0.074 0.000 0.819 221 A HN 0.195 nan 8.150 nan 0.000 0.448 222 K N -0.219 120.135 120.400 -0.075 0.000 2.167 222 K HA -0.102 4.218 4.320 -0.001 0.000 0.203 222 K C 1.739 178.295 176.600 -0.074 0.000 1.052 222 K CA 1.380 57.619 56.287 -0.080 0.000 0.956 222 K CB -0.145 32.319 32.500 -0.059 0.000 0.735 222 K HN 0.647 nan 8.250 nan 0.000 0.451 223 E N -0.019 120.149 120.200 -0.054 0.000 2.106 223 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 223 E C 0.332 176.911 176.600 -0.035 0.000 0.984 223 E CA 0.924 57.303 56.400 -0.035 0.000 0.806 223 E CB 0.101 29.787 29.700 -0.023 0.000 0.750 223 E HN 0.252 nan 8.360 nan 0.000 0.458 224 M N 1.115 120.681 119.600 -0.057 0.000 2.066 224 M HA 0.196 4.675 4.480 -0.001 0.000 0.264 224 M C -2.267 173.955 176.300 -0.130 0.000 0.886 224 M CA -1.385 53.883 55.300 -0.053 0.000 0.810 224 M CB 2.037 34.617 32.600 -0.035 0.000 1.451 224 M HN -0.165 nan 8.290 nan 0.000 0.373 225 P HA 0.122 nan 4.420 nan 0.000 0.255 225 P C -0.684 176.252 177.300 -0.607 0.000 1.357 225 P CA 0.451 63.286 63.100 -0.442 0.000 0.839 225 P CB -0.169 31.196 31.700 -0.559 0.000 1.356 226 F N 1.247 121.150 119.950 -0.079 0.000 2.546 226 F HA 0.529 5.056 4.527 -0.001 0.000 0.320 226 F C 0.692 176.419 175.800 -0.121 0.000 1.076 226 F CA -1.466 56.479 58.000 -0.091 0.000 0.928 226 F CB 2.090 41.036 39.000 -0.090 0.000 1.189 226 F HN -0.284 nan 8.300 nan 0.000 0.465 227 I N 0.753 121.387 120.570 0.106 0.000 2.478 227 I HA 0.877 5.047 4.170 -0.001 0.000 0.287 227 I C -1.143 174.953 176.117 -0.035 0.000 1.042 227 I CA -0.844 60.444 61.300 -0.020 0.000 1.067 227 I CB 1.714 39.687 38.000 -0.045 0.000 1.233 227 I HN 0.571 nan 8.210 nan 0.000 0.431 228 A N 4.264 127.021 122.820 -0.105 0.000 2.324 228 A HA 0.788 5.108 4.320 -0.001 0.000 0.330 228 A C 0.269 177.830 177.584 -0.038 0.000 1.165 228 A CA -0.504 51.502 52.037 -0.052 0.000 0.813 228 A CB 1.244 20.148 19.000 -0.162 0.000 1.197 228 A HN 0.923 nan 8.150 nan 0.000 0.484 229 S N 1.241 116.996 115.700 0.092 0.000 2.593 229 S HA 0.453 4.923 4.470 -0.001 0.000 0.269 229 S C 0.355 174.935 174.600 -0.032 0.000 1.334 229 S CA -0.119 58.143 58.200 0.102 0.000 1.015 229 S CB 0.434 63.822 63.200 0.314 0.000 0.912 229 S HN 0.604 nan 8.310 nan 0.000 0.541 230 M N 0.727 120.196 119.600 -0.218 0.000 2.414 230 M HA 0.377 4.857 4.480 -0.001 0.000 0.357 230 M C 1.138 177.223 176.300 -0.358 0.000 1.059 230 M CA 0.099 55.126 55.300 -0.455 0.000 0.959 230 M CB 0.610 32.513 32.600 -1.161 0.000 1.522 230 M HN 1.070 nan 8.290 nan 0.000 0.551 231 G N 1.993 110.613 108.800 -0.300 0.000 2.143 231 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.248 231 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.248 231 G C -0.128 174.298 174.900 -0.790 0.000 0.991 231 G CA -0.086 44.789 45.100 -0.376 0.000 0.689 231 G HN 0.514 nan 8.290 nan 0.000 0.522 232 I N 0.342 120.332 120.570 -0.967 0.000 2.410 232 I HA 0.615 4.785 4.170 -0.001 0.000 0.286 232 I C -0.157 175.624 176.117 -0.560 0.000 1.009 232 I CA -1.153 59.762 61.300 -0.643 0.000 1.111 232 I CB 1.199 38.985 38.000 -0.358 0.000 1.262 232 I HN 0.130 nan 8.210 nan 0.000 0.443 233 Y N 4.189 124.556 120.300 0.113 0.000 2.625 233 Y HA 0.695 5.244 4.550 -0.001 0.000 0.338 233 Y C -0.628 175.194 175.900 -0.130 0.000 1.123 233 Y CA -1.321 56.829 58.100 0.083 0.000 1.046 233 Y CB 1.440 39.855 38.460 -0.075 0.000 1.299 233 Y HN 0.040 nan 8.280 nan 0.000 0.464 234 V N 3.086 122.894 119.914 -0.176 0.000 2.487 234 V HA 0.554 4.673 4.120 -0.001 0.000 0.298 234 V C -0.633 175.245 176.094 -0.359 0.000 1.028 234 V CA -0.717 61.294 62.300 -0.483 0.000 0.860 234 V CB 1.666 32.902 31.823 -0.978 0.000 0.991 234 V HN 0.592 nan 8.190 nan 0.000 0.427 235 I N 2.662 123.071 120.570 -0.269 0.000 2.534 235 I HA 0.352 4.522 4.170 -0.001 0.000 0.288 235 I C 0.239 176.299 176.117 -0.094 0.000 1.077 235 I CA -0.360 60.892 61.300 -0.080 0.000 1.051 235 I CB 2.423 40.430 38.000 0.012 0.000 1.234 235 I HN 0.521 nan 8.210 nan 0.000 0.425 236 S N 4.698 120.409 115.700 0.019 0.000 2.558 236 S HA 0.010 4.479 4.470 -0.001 0.000 0.288 236 S C 1.222 175.746 174.600 -0.126 0.000 1.318 236 S CA -0.268 57.916 58.200 -0.027 0.000 1.056 236 S CB 1.089 64.335 63.200 0.077 0.000 0.853 236 S HN 0.683 nan 8.310 nan 0.000 0.505 237 K N 2.171 122.391 120.400 -0.300 0.000 2.015 237 K HA -0.250 4.070 4.320 -0.001 0.000 0.216 237 K C 1.541 178.126 176.600 -0.026 0.000 1.052 237 K CA 2.226 58.283 56.287 -0.382 0.000 0.937 237 K CB -0.372 31.930 32.500 -0.330 0.000 0.719 237 K HN 0.794 nan 8.250 nan 0.000 0.446 238 D N 0.512 120.911 120.400 -0.002 0.000 2.106 238 D HA -0.187 4.453 4.640 -0.001 0.000 0.191 238 D C 2.099 178.450 176.300 0.086 0.000 0.997 238 D CA 1.470 55.501 54.000 0.052 0.000 0.834 238 D CB -0.954 39.865 40.800 0.032 0.000 0.956 238 D HN 0.172 nan 8.370 nan 0.000 0.448 239 V N 0.958 120.919 119.914 0.078 0.000 2.317 239 V HA -0.325 3.795 4.120 -0.001 0.000 0.251 239 V C 2.706 178.892 176.094 0.155 0.000 1.065 239 V CA 2.232 64.595 62.300 0.104 0.000 1.049 239 V CB -0.648 31.234 31.823 0.098 0.000 0.651 239 V HN 0.135 nan 8.190 nan 0.000 0.450 240 M N -0.375 119.348 119.600 0.205 0.000 2.080 240 M HA -0.160 4.319 4.480 -0.001 0.000 0.260 240 M C 1.871 178.318 176.300 0.245 0.000 1.068 240 M CA 1.958 57.433 55.300 0.290 0.000 1.109 240 M CB -0.654 32.243 32.600 0.496 0.000 1.342 240 M HN 0.305 nan 8.290 nan 0.000 0.405 241 L N 0.411 121.768 121.223 0.223 0.000 2.017 241 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 241 L C 2.061 179.005 176.870 0.124 0.000 1.073 241 L CA 2.229 57.171 54.840 0.170 0.000 0.745 241 L CB -1.485 40.665 42.059 0.152 0.000 0.894 241 L HN 0.494 nan 8.230 nan 0.000 0.432 242 N N -0.567 118.199 118.700 0.111 0.000 2.069 242 N HA -0.201 4.539 4.740 -0.001 0.000 0.191 242 N C 1.842 177.404 175.510 0.087 0.000 1.031 242 N CA 2.008 55.105 53.050 0.078 0.000 0.852 242 N CB -0.317 38.211 38.487 0.069 0.000 1.018 242 N HN 0.460 nan 8.380 nan 0.000 0.423 243 L N -0.193 121.119 121.223 0.147 0.000 2.027 243 L HA -0.083 4.257 4.340 -0.001 0.000 0.206 243 L C 2.155 179.152 176.870 0.212 0.000 1.074 243 L CA 0.817 55.793 54.840 0.227 0.000 0.745 243 L CB -0.332 41.888 42.059 0.268 0.000 0.898 243 L HN 0.220 nan 8.230 nan 0.000 0.433 244 L N -0.983 120.332 121.223 0.153 0.000 2.179 244 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 244 L C 2.696 179.608 176.870 0.069 0.000 1.096 244 L CA 0.831 55.730 54.840 0.097 0.000 0.779 244 L CB -0.359 41.748 42.059 0.080 0.000 0.922 244 L HN 0.258 nan 8.230 nan 0.000 0.443 245 R N -0.264 120.277 120.500 0.068 0.000 2.105 245 R HA -0.048 4.292 4.340 -0.001 0.000 0.214 245 R C 1.349 177.658 176.300 0.015 0.000 1.091 245 R CA 1.030 57.156 56.100 0.043 0.000 1.007 245 R CB 0.340 30.672 30.300 0.053 0.000 0.912 245 R HN 0.267 nan 8.270 nan 0.000 0.450 246 D N -0.191 120.210 120.400 0.003 0.000 2.525 246 D HA 0.005 4.644 4.640 -0.001 0.000 0.248 246 D C 1.542 177.766 176.300 -0.126 0.000 1.000 246 D CA 0.373 54.347 54.000 -0.044 0.000 0.923 246 D CB 0.262 41.042 40.800 -0.033 0.000 1.101 246 D HN -0.009 nan 8.370 nan 0.000 0.493 247 K N 0.333 120.626 120.400 -0.178 0.000 2.076 247 K HA 0.075 4.394 4.320 -0.001 0.000 0.204 247 K C 0.420 176.525 176.600 -0.826 0.000 1.051 247 K CA 0.610 56.575 56.287 -0.537 0.000 0.949 247 K CB 0.022 32.149 32.500 -0.622 0.000 0.726 247 K HN 0.165 nan 8.250 nan 0.000 0.443 248 F N 1.321 121.260 119.950 -0.020 0.000 2.646 248 F HA 0.240 4.766 4.527 -0.001 0.000 0.336 248 F C -1.764 174.010 175.800 -0.043 0.000 1.437 248 F CA -1.796 56.182 58.000 -0.036 0.000 1.142 248 F CB 1.297 40.264 39.000 -0.055 0.000 1.530 248 F HN -0.087 nan 8.300 nan 0.000 0.591 249 P HA -0.103 nan 4.420 nan 0.000 0.223 249 P C 1.345 178.667 177.300 0.036 0.000 1.144 249 P CA 1.256 64.378 63.100 0.037 0.000 0.783 249 P CB 0.376 32.081 31.700 0.009 0.000 0.771 250 G N -0.648 108.185 108.800 0.056 0.000 2.921 250 G HA2 0.317 4.277 3.960 -0.001 0.000 0.213 250 G HA3 0.317 4.277 3.960 -0.001 0.000 0.213 250 G C 0.661 175.574 174.900 0.021 0.000 1.143 250 G CA 0.272 45.394 45.100 0.036 0.000 0.764 250 G HN 0.448 nan 8.290 nan 0.000 0.542 251 A N 0.647 123.482 122.820 0.024 0.000 2.462 251 A HA 0.379 4.699 4.320 -0.001 0.000 0.243 251 A C 1.104 178.626 177.584 -0.103 0.000 1.076 251 A CA -0.138 51.864 52.037 -0.058 0.000 0.773 251 A CB 0.369 19.290 19.000 -0.132 0.000 1.010 251 A HN 0.230 nan 8.150 nan 0.000 0.493 252 N N 0.214 118.854 118.700 -0.101 0.000 2.414 252 N HA 0.030 4.770 4.740 -0.001 0.000 0.177 252 N C -0.594 174.831 175.510 -0.140 0.000 1.062 252 N CA 0.561 53.556 53.050 -0.092 0.000 0.890 252 N CB 0.335 38.802 38.487 -0.033 0.000 1.070 252 N HN 0.834 nan 8.380 nan 0.000 0.454 253 D N -0.968 119.338 120.400 -0.158 0.000 2.505 253 D HA 0.286 4.925 4.640 -0.001 0.000 0.249 253 D C 0.399 176.585 176.300 -0.190 0.000 1.082 253 D CA -0.562 53.360 54.000 -0.130 0.000 0.839 253 D CB 1.299 42.072 40.800 -0.046 0.000 1.317 253 D HN -0.233 nan 8.370 nan 0.000 0.497 254 F N 2.007 121.900 119.950 -0.095 0.000 2.014 254 F HA 0.041 4.567 4.527 -0.001 0.000 0.295 254 F C 2.542 178.169 175.800 -0.289 0.000 1.145 254 F CA 1.489 59.364 58.000 -0.207 0.000 1.178 254 F CB -0.364 38.518 39.000 -0.196 0.000 0.972 254 F HN 0.605 nan 8.300 nan 0.000 0.476 255 G N -0.973 107.876 108.800 0.082 0.000 2.503 255 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.221 255 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.221 255 G C 1.572 176.396 174.900 -0.127 0.000 1.131 255 G CA 1.483 46.591 45.100 0.013 0.000 0.756 255 G HN 0.469 nan 8.290 nan 0.000 0.572 256 S N -1.490 114.143 115.700 -0.112 0.000 2.512 256 S HA 0.308 4.778 4.470 -0.001 0.000 0.216 256 S C 1.531 176.002 174.600 -0.216 0.000 1.006 256 S CA 0.725 58.839 58.200 -0.142 0.000 0.915 256 S CB 0.486 63.649 63.200 -0.061 0.000 0.824 256 S HN 0.504 nan 8.310 nan 0.000 0.497 257 E N 0.506 120.546 120.200 -0.267 0.000 2.905 257 E HA 0.219 4.569 4.350 -0.001 0.000 0.197 257 E C 1.701 177.966 176.600 -0.558 0.000 1.016 257 E CA 0.445 56.640 56.400 -0.343 0.000 1.307 257 E CB 0.033 29.577 29.700 -0.259 0.000 1.255 257 E HN 0.183 nan 8.360 nan 0.000 0.527 258 V N 2.105 121.716 119.914 -0.505 0.000 2.295 258 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 258 V C 2.272 178.082 176.094 -0.473 0.000 1.049 258 V CA 1.643 63.599 62.300 -0.573 0.000 1.024 258 V CB -0.402 31.229 31.823 -0.319 0.000 0.648 258 V HN 0.249 nan 8.190 nan 0.000 0.447 259 I N -0.068 120.270 120.570 -0.386 0.000 2.286 259 I HA -0.096 4.074 4.170 -0.001 0.000 0.245 259 I C -0.346 175.448 176.117 -0.538 0.000 1.104 259 I CA 1.293 62.352 61.300 -0.400 0.000 1.397 259 I CB -1.320 36.407 38.000 -0.455 0.000 1.072 259 I HN 0.363 nan 8.210 nan 0.000 0.417 260 P HA -0.070 nan 4.420 nan 0.000 0.223 260 P C 1.570 178.718 177.300 -0.254 0.000 1.151 260 P CA 1.255 63.976 63.100 -0.632 0.000 0.787 260 P CB -0.125 31.240 31.700 -0.558 0.000 0.788 261 G N 0.214 108.775 108.800 -0.400 0.000 2.403 261 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.216 261 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.216 261 G C 1.602 176.558 174.900 0.093 0.000 1.154 261 G CA 0.765 45.671 45.100 -0.325 0.000 0.784 261 G HN 0.284 nan 8.290 nan 0.000 0.538 262 A N 0.400 123.224 122.820 0.006 0.000 1.930 262 A HA 0.029 4.349 4.320 -0.001 0.000 0.217 262 A C 2.507 180.167 177.584 0.127 0.000 1.175 262 A CA 2.308 54.437 52.037 0.153 0.000 0.627 262 A CB -0.848 18.211 19.000 0.099 0.000 0.815 262 A HN 0.267 nan 8.150 nan 0.000 0.443 263 T N 0.710 115.325 114.554 0.103 0.000 2.746 263 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 263 T C 2.291 177.070 174.700 0.133 0.000 1.039 263 T CA 1.972 64.165 62.100 0.155 0.000 1.142 263 T CB -0.431 68.611 68.868 0.289 0.000 0.866 263 T HN 0.795 nan 8.240 nan 0.000 0.444 264 S N 1.524 117.301 115.700 0.128 0.000 2.447 264 S HA 0.062 4.531 4.470 -0.001 0.000 0.233 264 S C 1.797 176.465 174.600 0.114 0.000 1.006 264 S CA 0.603 58.875 58.200 0.120 0.000 0.957 264 S CB -0.674 62.600 63.200 0.124 0.000 0.773 264 S HN 0.470 nan 8.310 nan 0.000 0.507 265 L N 1.076 122.379 121.223 0.133 0.000 2.627 265 L HA 0.302 4.642 4.340 -0.001 0.000 0.233 265 L C 1.850 178.765 176.870 0.074 0.000 1.144 265 L CA 0.352 55.252 54.840 0.100 0.000 0.892 265 L CB -0.682 41.445 42.059 0.114 0.000 1.039 265 L HN 0.617 nan 8.230 nan 0.000 0.442 266 G N -0.243 108.602 108.800 0.076 0.000 2.159 266 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.256 266 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.256 266 G C 0.356 175.289 174.900 0.056 0.000 0.977 266 G CA -0.094 45.041 45.100 0.058 0.000 0.652 266 G HN 0.248 nan 8.290 nan 0.000 0.531 267 M N -0.076 119.566 119.600 0.070 0.000 2.240 267 M HA 0.253 4.733 4.480 -0.001 0.000 0.333 267 M C 1.072 177.407 176.300 0.058 0.000 1.110 267 M CA -0.245 55.092 55.300 0.062 0.000 1.173 267 M CB 0.616 33.263 32.600 0.079 0.000 1.458 267 M HN 0.202 nan 8.290 nan 0.000 0.458 268 R N 2.033 122.555 120.500 0.037 0.000 2.272 268 R HA 0.340 4.680 4.340 -0.001 0.000 0.334 268 R C -1.711 174.614 176.300 0.041 0.000 1.117 268 R CA -0.194 55.922 56.100 0.027 0.000 0.966 268 R CB 0.113 30.408 30.300 -0.008 0.000 1.049 268 R HN 0.516 nan 8.270 nan 0.000 0.477 269 V N 4.931 124.891 119.914 0.076 0.000 2.357 269 V HA 0.205 4.324 4.120 -0.001 0.000 0.284 269 V C -0.268 175.887 176.094 0.102 0.000 1.018 269 V CA -0.697 61.671 62.300 0.114 0.000 0.841 269 V CB 1.374 33.306 31.823 0.183 0.000 0.991 269 V HN 0.674 nan 8.190 nan 0.000 0.437 270 Q N 3.119 122.982 119.800 0.104 0.000 2.282 270 Q HA 0.760 5.099 4.340 -0.001 0.000 0.260 270 Q C -0.215 175.883 176.000 0.163 0.000 0.964 270 Q CA -0.147 55.718 55.803 0.103 0.000 0.880 270 Q CB 1.903 30.686 28.738 0.075 0.000 1.286 270 Q HN 0.937 nan 8.270 nan 0.000 0.445 271 A N 3.159 126.060 122.820 0.135 0.000 2.304 271 A HA 0.567 4.886 4.320 -0.001 0.000 0.301 271 A C -1.640 176.091 177.584 0.246 0.000 1.132 271 A CA -0.261 51.875 52.037 0.165 0.000 0.819 271 A CB 0.418 19.454 19.000 0.062 0.000 1.094 271 A HN 0.746 nan 8.150 nan 0.000 0.492 272 Y N 2.141 122.535 120.300 0.156 0.000 2.354 272 Y HA 0.475 5.025 4.550 -0.001 0.000 0.330 272 Y C -0.774 175.166 175.900 0.067 0.000 1.011 272 Y CA -1.044 57.156 58.100 0.166 0.000 1.099 272 Y CB 1.405 40.095 38.460 0.384 0.000 1.179 272 Y HN 0.709 nan 8.280 nan 0.000 0.442 273 L N 7.678 128.674 121.223 -0.379 0.000 2.462 273 L HA 0.184 4.523 4.340 -0.001 0.000 0.272 273 L C -1.357 175.366 176.870 -0.246 0.000 1.166 273 L CA 0.268 54.940 54.840 -0.280 0.000 0.880 273 L CB -0.233 41.657 42.059 -0.281 0.000 1.142 273 L HN 0.671 nan 8.230 nan 0.000 0.473 274 Y N 5.516 125.685 120.300 -0.217 0.000 2.360 274 Y HA 0.586 5.136 4.550 -0.000 0.000 0.337 274 Y C -0.800 174.999 175.900 -0.169 0.000 1.039 274 Y CA -0.790 57.196 58.100 -0.189 0.000 1.109 274 Y CB 1.031 39.317 38.460 -0.290 0.000 1.201 274 Y HN 0.796 nan 8.280 nan 0.000 0.458 275 D N 3.585 123.544 120.400 -0.735 0.000 2.857 275 D HA 0.619 5.259 4.640 -0.001 0.000 0.227 275 D C -0.380 175.570 176.300 -0.584 0.000 1.192 275 D CA -0.251 53.491 54.000 -0.430 0.000 0.857 275 D CB 1.763 42.406 40.800 -0.262 0.000 1.645 275 D HN 1.044 nan 8.370 nan 0.000 0.482 276 G N -0.147 108.552 108.800 -0.169 0.000 2.353 276 G HA2 0.119 4.079 3.960 -0.001 0.000 0.424 276 G HA3 0.119 4.079 3.960 -0.001 0.000 0.424 276 G C -1.611 173.480 174.900 0.319 0.000 1.320 276 G CA -1.087 44.021 45.100 0.013 0.000 0.995 276 G HN 0.550 nan 8.290 nan 0.000 0.580 277 Y N 0.602 121.054 120.300 0.253 0.000 2.578 277 Y HA 0.500 5.050 4.550 -0.001 0.000 0.339 277 Y C 0.271 176.464 175.900 0.488 0.000 1.231 277 Y CA 0.677 58.962 58.100 0.308 0.000 1.461 277 Y CB 0.711 39.341 38.460 0.282 0.000 1.323 277 Y HN 0.815 nan 8.280 nan 0.000 0.590 278 W N 8.143 129.187 121.300 -0.426 0.000 3.473 278 W HA 0.307 4.967 4.660 -0.001 0.000 0.324 278 W C -2.155 174.023 176.519 -0.568 0.000 1.099 278 W CA -0.620 56.500 57.345 -0.374 0.000 1.277 278 W CB 1.363 30.627 29.460 -0.327 0.000 1.216 278 W HN 0.576 nan 8.180 nan 0.000 0.423 279 E N 3.728 123.333 120.200 -0.992 0.000 2.263 279 E HA 0.139 4.489 4.350 -0.001 0.000 0.268 279 E C -0.850 175.391 176.600 -0.599 0.000 0.884 279 E CA -0.545 55.436 56.400 -0.697 0.000 0.766 279 E CB 2.441 31.815 29.700 -0.544 0.000 1.196 279 E HN 0.401 nan 8.360 nan 0.000 0.416 280 D N 2.762 122.935 120.400 -0.378 0.000 2.389 280 D HA 0.177 4.816 4.640 -0.001 0.000 0.247 280 D C 0.613 176.832 176.300 -0.133 0.000 1.128 280 D CA -0.053 53.820 54.000 -0.211 0.000 0.884 280 D CB 0.709 41.490 40.800 -0.033 0.000 1.194 280 D HN 0.496 nan 8.370 nan 0.000 0.441 281 I N 0.474 120.970 120.570 -0.124 0.000 3.376 281 I HA 0.362 4.531 4.170 -0.001 0.000 0.326 281 I C 0.981 177.133 176.117 0.058 0.000 1.538 281 I CA -0.719 60.595 61.300 0.024 0.000 0.989 281 I CB 0.753 38.798 38.000 0.074 0.000 1.413 281 I HN 0.299 nan 8.210 nan 0.000 0.547 282 G N 0.877 109.651 108.800 -0.044 0.000 2.985 282 G HA2 0.209 4.169 3.960 -0.001 0.000 0.209 282 G HA3 0.209 4.169 3.960 -0.001 0.000 0.209 282 G C 0.307 175.186 174.900 -0.034 0.000 1.165 282 G CA 0.342 45.402 45.100 -0.066 0.000 0.776 282 G HN 0.370 nan 8.290 nan 0.000 0.541 283 T N 0.545 115.111 114.554 0.019 0.000 2.912 283 T HA 0.327 4.677 4.350 -0.001 0.000 0.288 283 T C 1.324 176.080 174.700 0.094 0.000 1.030 283 T CA -0.674 61.448 62.100 0.035 0.000 1.020 283 T CB 2.008 70.902 68.868 0.044 0.000 1.056 283 T HN -0.206 nan 8.240 nan 0.000 0.480 284 I N 1.329 121.944 120.570 0.074 0.000 2.208 284 I HA -0.142 4.028 4.170 -0.001 0.000 0.245 284 I C 2.416 178.666 176.117 0.222 0.000 1.097 284 I CA 1.819 63.197 61.300 0.131 0.000 1.363 284 I CB -0.526 37.528 38.000 0.091 0.000 1.051 284 I HN 0.840 nan 8.210 nan 0.000 0.413 285 E N 0.809 121.106 120.200 0.161 0.000 2.107 285 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 285 E C 2.267 179.000 176.600 0.221 0.000 0.982 285 E CA 1.141 57.651 56.400 0.183 0.000 0.809 285 E CB 0.094 29.865 29.700 0.118 0.000 0.756 285 E HN 0.424 nan 8.360 nan 0.000 0.459 286 A N 0.359 123.281 122.820 0.170 0.000 1.968 286 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 286 A C 1.911 179.588 177.584 0.155 0.000 1.169 286 A CA 0.862 52.979 52.037 0.133 0.000 0.638 286 A CB -0.700 18.349 19.000 0.081 0.000 0.812 286 A HN 0.490 nan 8.150 nan 0.000 0.446 287 F N -0.785 119.199 119.950 0.058 0.000 2.113 287 F HA -0.154 4.372 4.527 -0.000 0.000 0.297 287 F C 2.106 177.960 175.800 0.089 0.000 1.103 287 F CA 1.835 59.865 58.000 0.050 0.000 1.248 287 F CB -0.535 38.490 39.000 0.040 0.000 0.999 287 F HN 0.384 nan 8.300 nan 0.000 0.475 288 Y N 1.499 121.859 120.300 0.101 0.000 2.097 288 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 288 Y C 2.321 178.184 175.900 -0.063 0.000 1.152 288 Y CA 2.301 60.404 58.100 0.005 0.000 1.136 288 Y CB -0.944 37.570 38.460 0.089 0.000 0.975 288 Y HN 0.038 nan 8.280 nan 0.000 0.498 289 N N 0.565 119.266 118.700 0.001 0.000 2.120 289 N HA -0.167 4.573 4.740 -0.001 0.000 0.188 289 N C 1.987 177.430 175.510 -0.112 0.000 1.024 289 N CA 1.506 54.509 53.050 -0.080 0.000 0.852 289 N CB -0.797 37.746 38.487 0.093 0.000 1.003 289 N HN 0.550 nan 8.380 nan 0.000 0.424 290 A N 1.460 124.228 122.820 -0.086 0.000 1.898 290 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 290 A C 2.100 179.610 177.584 -0.125 0.000 1.181 290 A CA 1.133 53.137 52.037 -0.056 0.000 0.620 290 A CB -0.494 18.474 19.000 -0.053 0.000 0.819 290 A HN 0.281 nan 8.150 nan 0.000 0.442 291 N N 0.008 118.537 118.700 -0.286 0.000 2.120 291 N HA -0.073 4.667 4.740 -0.001 0.000 0.188 291 N C 1.592 176.950 175.510 -0.254 0.000 1.024 291 N CA 1.379 54.253 53.050 -0.293 0.000 0.852 291 N CB -0.233 37.972 38.487 -0.470 0.000 1.003 291 N HN 0.463 nan 8.380 nan 0.000 0.424 292 L N 0.253 121.256 121.223 -0.366 0.000 2.478 292 L HA 0.027 4.367 4.340 -0.001 0.000 0.223 292 L C 2.267 179.021 176.870 -0.193 0.000 1.140 292 L CA 0.275 54.879 54.840 -0.394 0.000 0.842 292 L CB -0.511 41.161 42.059 -0.646 0.000 0.953 292 L HN 0.165 nan 8.230 nan 0.000 0.452 293 G N 1.189 109.926 108.800 -0.105 0.000 2.509 293 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.218 293 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 293 G C 1.472 176.373 174.900 0.000 0.000 1.124 293 G CA 0.336 45.430 45.100 -0.010 0.000 0.776 293 G HN 0.579 nan 8.290 nan 0.000 0.547 294 I N -0.216 120.354 120.570 -0.000 0.000 3.444 294 I HA 0.101 4.271 4.170 -0.001 0.000 0.287 294 I C 1.936 178.057 176.117 0.007 0.000 1.302 294 I CA 1.396 62.716 61.300 0.034 0.000 1.368 294 I CB -0.250 37.823 38.000 0.123 0.000 1.048 294 I HN 0.090 nan 8.210 nan 0.000 0.487 295 T N -1.719 112.827 114.554 -0.013 0.000 3.086 295 T HA 0.118 4.468 4.350 -0.001 0.000 0.250 295 T C 0.869 175.588 174.700 0.033 0.000 1.074 295 T CA -0.423 61.678 62.100 0.000 0.000 0.988 295 T CB -0.228 68.629 68.868 -0.019 0.000 0.988 295 T HN 0.403 nan 8.240 nan 0.000 0.530 296 K N 1.997 122.416 120.400 0.030 0.000 2.550 296 K HA -0.057 4.263 4.320 -0.001 0.000 0.280 296 K C 1.452 178.065 176.600 0.021 0.000 0.987 296 K CA 0.126 56.432 56.287 0.033 0.000 1.048 296 K CB 0.532 33.045 32.500 0.022 0.000 0.879 296 K HN 0.253 nan 8.250 nan 0.000 0.491 297 K N 4.762 125.175 120.400 0.022 0.000 2.000 297 K HA -0.172 4.148 4.320 -0.001 0.000 0.218 297 K C -0.937 175.668 176.600 0.009 0.000 1.053 297 K CA 2.051 58.348 56.287 0.016 0.000 0.946 297 K CB -0.725 31.784 32.500 0.015 0.000 0.723 297 K HN 0.587 nan 8.250 nan 0.000 0.446 298 P HA -0.088 nan 4.420 nan 0.000 0.212 298 P C -0.581 176.715 177.300 -0.005 0.000 1.180 298 P CA 1.367 64.468 63.100 0.001 0.000 0.906 298 P CB 0.124 31.825 31.700 0.002 0.000 0.782 299 V N -7.080 112.828 119.914 -0.010 0.000 3.023 299 V HA 0.479 4.598 4.120 -0.001 0.000 0.294 299 V C -3.100 172.974 176.094 -0.033 0.000 1.324 299 V CA -2.514 59.772 62.300 -0.023 0.000 0.979 299 V CB 1.652 33.454 31.823 -0.034 0.000 1.093 299 V HN -0.141 nan 8.190 nan 0.000 0.434 300 P HA 0.195 nan 4.420 nan 0.000 0.269 300 P C -0.046 177.177 177.300 -0.129 0.000 1.209 300 P CA 0.297 63.358 63.100 -0.065 0.000 0.776 300 P CB 0.993 32.661 31.700 -0.053 0.000 0.876 301 D N 0.351 120.664 120.400 -0.144 0.000 2.178 301 D HA -0.063 4.577 4.640 -0.001 0.000 0.201 301 D C 0.115 176.069 176.300 -0.578 0.000 0.980 301 D CA 1.234 55.102 54.000 -0.219 0.000 0.842 301 D CB -0.143 40.641 40.800 -0.027 0.000 0.948 301 D HN 0.318 nan 8.370 nan 0.000 0.472 302 F N 0.279 119.731 119.950 -0.830 0.000 2.507 302 F HA 0.373 4.899 4.527 -0.000 0.000 0.325 302 F C -0.760 174.778 175.800 -0.437 0.000 1.116 302 F CA -0.894 56.604 58.000 -0.836 0.000 0.930 302 F CB 1.660 40.027 39.000 -1.054 0.000 1.146 302 F HN -0.420 nan 8.300 nan 0.000 0.447 303 S N 6.753 121.748 115.700 -1.176 0.000 2.530 303 S HA 0.318 4.787 4.470 -0.001 0.000 0.322 303 S C 0.520 174.533 174.600 -0.980 0.000 1.085 303 S CA -0.489 57.296 58.200 -0.691 0.000 1.096 303 S CB 0.730 63.691 63.200 -0.398 0.000 0.988 303 S HN 0.624 nan 8.310 nan 0.000 0.466 304 F N 1.096 120.730 119.950 -0.527 0.000 2.134 304 F HA 0.004 4.531 4.527 -0.001 0.000 0.299 304 F C 1.112 176.741 175.800 -0.286 0.000 1.097 304 F CA 0.786 58.540 58.000 -0.409 0.000 1.264 304 F CB -0.205 38.518 39.000 -0.461 0.000 1.001 304 F HN 0.575 nan 8.300 nan 0.000 0.479 305 Y N 1.508 121.780 120.300 -0.048 0.000 2.346 305 Y HA 0.276 4.825 4.550 -0.001 0.000 0.330 305 Y C -0.186 175.618 175.900 -0.159 0.000 1.178 305 Y CA -0.701 57.359 58.100 -0.066 0.000 1.331 305 Y CB 0.334 38.784 38.460 -0.016 0.000 1.253 305 Y HN -0.015 nan 8.280 nan 0.000 0.529 306 D N 4.769 124.471 120.400 -1.164 0.000 2.937 306 D HA 0.129 4.769 4.640 -0.001 0.000 0.215 306 D C 0.409 176.122 176.300 -0.978 0.000 1.274 306 D CA -0.518 52.980 54.000 -0.836 0.000 0.869 306 D CB 1.621 42.131 40.800 -0.482 0.000 1.675 306 D HN 0.632 nan 8.370 nan 0.000 0.538 307 R N 1.536 121.682 120.500 -0.590 0.000 2.133 307 R HA -0.204 4.136 4.340 -0.001 0.000 0.245 307 R C 1.868 178.044 176.300 -0.206 0.000 1.137 307 R CA 2.896 58.832 56.100 -0.273 0.000 0.947 307 R CB -0.240 30.009 30.300 -0.085 0.000 0.865 307 R HN 0.452 nan 8.270 nan 0.000 0.437 308 S N -3.052 112.534 115.700 -0.191 0.000 2.520 308 S HA 0.393 4.863 4.470 -0.001 0.000 0.219 308 S C 0.649 175.177 174.600 -0.121 0.000 1.028 308 S CA -0.036 58.096 58.200 -0.113 0.000 0.921 308 S CB 1.098 64.254 63.200 -0.073 0.000 0.844 308 S HN 0.283 nan 8.310 nan 0.000 0.495 309 A N 2.980 125.677 122.820 -0.204 0.000 3.253 309 A HA 0.571 4.891 4.320 -0.001 0.000 0.290 309 A C -2.799 174.591 177.584 -0.323 0.000 0.950 309 A CA -1.433 50.484 52.037 -0.200 0.000 0.986 309 A CB 0.358 19.257 19.000 -0.169 0.000 1.104 309 A HN 0.366 nan 8.150 nan 0.000 0.481 310 P HA 0.274 nan 4.420 nan 0.000 0.274 310 P C -0.365 176.582 177.300 -0.588 0.000 1.237 310 P CA -0.128 62.672 63.100 -0.499 0.000 0.793 310 P CB 1.124 32.550 31.700 -0.456 0.000 0.977 311 I N 1.888 122.269 120.570 -0.315 0.000 2.395 311 I HA 0.201 4.371 4.170 -0.001 0.000 0.289 311 I C 0.757 176.841 176.117 -0.054 0.000 1.023 311 I CA -0.635 60.569 61.300 -0.161 0.000 1.350 311 I CB -0.799 37.204 38.000 0.005 0.000 1.409 311 I HN 0.357 nan 8.210 nan 0.000 0.507 312 Y N 4.250 124.747 120.300 0.329 0.000 2.408 312 Y HA 0.563 5.112 4.550 -0.001 0.000 0.324 312 Y C 1.090 177.176 175.900 0.311 0.000 1.302 312 Y CA -0.108 58.163 58.100 0.284 0.000 1.384 312 Y CB 1.276 39.886 38.460 0.252 0.000 1.367 312 Y HN 0.583 nan 8.280 nan 0.000 0.525 313 T N -0.895 113.807 114.554 0.246 0.000 2.658 313 T HA 0.110 4.460 4.350 -0.001 0.000 0.306 313 T C -1.863 172.728 174.700 -0.182 0.000 1.544 313 T CA -0.890 61.261 62.100 0.086 0.000 0.991 313 T CB 1.255 70.174 68.868 0.085 0.000 1.774 313 T HN 0.634 nan 8.240 nan 0.000 0.479 314 Q N 1.281 120.954 119.800 -0.212 0.000 2.288 314 Q HA 0.440 4.780 4.340 -0.001 0.000 0.254 314 Q C -2.439 173.425 176.000 -0.226 0.000 0.932 314 Q CA -1.669 53.972 55.803 -0.270 0.000 0.902 314 Q CB 0.991 29.599 28.738 -0.216 0.000 1.203 314 Q HN 0.223 nan 8.270 nan 0.000 0.415 315 P HA 0.145 nan 4.420 nan 0.000 0.276 315 P C -0.956 176.045 177.300 -0.498 0.000 1.253 315 P CA 0.018 62.846 63.100 -0.453 0.000 0.766 315 P CB 0.779 32.182 31.700 -0.494 0.000 0.845 316 R N 1.869 122.090 120.500 -0.464 0.000 2.446 316 R HA 0.200 4.539 4.340 -0.001 0.000 0.254 316 R C -0.128 176.128 176.300 -0.073 0.000 0.918 316 R CA -0.269 55.707 56.100 -0.206 0.000 1.069 316 R CB -0.221 30.019 30.300 -0.100 0.000 1.194 316 R HN 0.427 nan 8.270 nan 0.000 0.534 317 Y N 0.589 120.891 120.300 0.004 0.000 3.491 317 Y HA -0.273 4.277 4.550 -0.001 0.000 0.215 317 Y C -0.171 175.749 175.900 0.033 0.000 1.219 317 Y CA -0.234 57.874 58.100 0.013 0.000 1.485 317 Y CB -2.124 36.344 38.460 0.013 0.000 1.450 317 Y HN 0.106 nan 8.280 nan 0.000 0.603 318 L N 2.829 124.106 121.223 0.090 0.000 2.439 318 L HA 0.254 4.593 4.340 -0.001 0.000 0.269 318 L C -1.054 175.872 176.870 0.094 0.000 1.179 318 L CA -1.799 53.114 54.840 0.121 0.000 0.828 318 L CB 0.332 42.442 42.059 0.085 0.000 1.106 318 L HN 0.009 nan 8.230 nan 0.000 0.467 319 P HA 0.233 nan 4.420 nan 0.000 0.274 319 P C -2.669 174.650 177.300 0.031 0.000 1.246 319 P CA -1.356 61.770 63.100 0.044 0.000 0.795 319 P CB -0.174 31.529 31.700 0.005 0.000 1.006 320 P HA 0.038 nan 4.420 nan 0.000 0.269 320 P C -0.007 177.296 177.300 0.005 0.000 1.209 320 P CA 0.185 63.288 63.100 0.004 0.000 0.776 320 P CB 0.217 31.915 31.700 -0.003 0.000 0.876 321 S N 1.518 117.221 115.700 0.004 0.000 2.562 321 S HA 0.151 4.621 4.470 -0.001 0.000 0.281 321 S C 0.363 174.963 174.600 0.001 0.000 1.333 321 S CA 0.087 58.292 58.200 0.008 0.000 1.052 321 S CB 0.051 63.253 63.200 0.003 0.000 0.884 321 S HN 0.341 nan 8.310 nan 0.000 0.506 322 K N 2.650 123.051 120.400 0.002 0.000 2.182 322 K HA 0.572 4.891 4.320 -0.001 0.000 0.262 322 K C -1.046 175.554 176.600 -0.000 0.000 0.957 322 K CA -0.068 56.216 56.287 -0.005 0.000 0.842 322 K CB 0.739 33.231 32.500 -0.014 0.000 1.099 322 K HN 0.563 nan 8.250 nan 0.000 0.438 323 M N 5.925 125.524 119.600 -0.002 0.000 2.263 323 M HA 0.260 4.739 4.480 -0.001 0.000 0.295 323 M C -0.199 176.100 176.300 -0.001 0.000 1.028 323 M CA -0.822 54.479 55.300 0.001 0.000 0.921 323 M CB 1.835 34.436 32.600 0.002 0.000 1.601 323 M HN 0.646 nan 8.290 nan 0.000 0.440 324 L N 1.766 122.990 121.223 0.001 0.000 2.084 324 L HA 0.200 4.540 4.340 -0.001 0.000 0.202 324 L C 0.353 177.224 176.870 0.000 0.000 1.074 324 L CA 2.046 56.886 54.840 -0.001 0.000 0.757 324 L CB 0.317 42.376 42.059 0.000 0.000 0.918 324 L HN 0.697 nan 8.230 nan 0.000 0.444 325 D N -0.352 120.049 120.400 0.002 0.000 2.752 325 D HA 0.362 5.002 4.640 -0.001 0.000 0.242 325 D C -1.281 175.022 176.300 0.005 0.000 1.295 325 D CA 0.114 54.115 54.000 0.002 0.000 0.846 325 D CB 0.574 41.374 40.800 0.001 0.000 1.454 325 D HN 0.188 nan 8.370 nan 0.000 0.535 326 A N 1.983 124.807 122.820 0.007 0.000 2.318 326 A HA 0.633 4.953 4.320 -0.001 0.000 0.324 326 A C -0.705 176.887 177.584 0.013 0.000 1.170 326 A CA -0.671 51.372 52.037 0.011 0.000 0.810 326 A CB 1.021 20.028 19.000 0.012 0.000 1.198 326 A HN 0.223 nan 8.150 nan 0.000 0.484 327 D N 2.091 122.501 120.400 0.018 0.000 2.427 327 D HA 0.449 5.089 4.640 -0.001 0.000 0.226 327 D C -0.764 175.559 176.300 0.038 0.000 1.076 327 D CA 0.111 54.124 54.000 0.022 0.000 0.849 327 D CB 1.545 42.353 40.800 0.015 0.000 1.052 327 D HN 0.143 nan 8.370 nan 0.000 0.515 328 V N 2.363 122.302 119.914 0.041 0.000 2.378 328 V HA 0.516 4.636 4.120 -0.001 0.000 0.288 328 V C 0.273 176.410 176.094 0.072 0.000 1.016 328 V CA -0.705 61.628 62.300 0.055 0.000 0.840 328 V CB 1.522 33.365 31.823 0.033 0.000 0.994 328 V HN 0.569 nan 8.190 nan 0.000 0.431 329 T N 0.299 114.927 114.554 0.123 0.000 2.841 329 T HA 0.479 4.829 4.350 -0.001 0.000 0.283 329 T C -0.332 174.448 174.700 0.133 0.000 1.000 329 T CA -0.649 61.544 62.100 0.156 0.000 0.977 329 T CB 1.447 70.472 68.868 0.262 0.000 0.979 329 T HN 0.695 nan 8.240 nan 0.000 0.446 330 D N 1.166 121.619 120.400 0.088 0.000 2.704 330 D HA -0.138 4.502 4.640 -0.001 0.000 0.232 330 D C -0.344 175.971 176.300 0.025 0.000 1.183 330 D CA 0.983 55.019 54.000 0.060 0.000 0.647 330 D CB -1.144 39.699 40.800 0.071 0.000 1.013 330 D HN 0.582 nan 8.370 nan 0.000 0.415 331 S N -1.174 114.531 115.700 0.009 0.000 2.627 331 S HA 0.732 5.201 4.470 -0.001 0.000 0.283 331 S C -0.091 174.493 174.600 -0.027 0.000 1.127 331 S CA -0.767 57.418 58.200 -0.026 0.000 0.863 331 S CB 3.099 66.288 63.200 -0.017 0.000 1.121 331 S HN 0.244 nan 8.310 nan 0.000 0.479 332 V N -0.215 119.672 119.914 -0.046 0.000 2.628 332 V HA 0.740 4.859 4.120 -0.001 0.000 0.306 332 V C -1.171 174.896 176.094 -0.045 0.000 1.045 332 V CA -0.740 61.536 62.300 -0.041 0.000 0.905 332 V CB 1.332 33.128 31.823 -0.044 0.000 0.997 332 V HN 0.695 nan 8.190 nan 0.000 0.436 333 I N 3.769 124.315 120.570 -0.039 0.000 2.436 333 I HA 0.682 4.852 4.170 -0.001 0.000 0.289 333 I C 0.936 177.022 176.117 -0.051 0.000 1.010 333 I CA -0.007 61.270 61.300 -0.039 0.000 1.098 333 I CB 1.177 39.162 38.000 -0.025 0.000 1.266 333 I HN 0.939 nan 8.210 nan 0.000 0.434 334 G N 5.054 113.816 108.800 -0.062 0.000 2.494 334 G HA2 0.324 4.284 3.960 -0.001 0.000 0.270 334 G HA3 0.324 4.284 3.960 -0.001 0.000 0.270 334 G C -0.224 174.635 174.900 -0.068 0.000 1.423 334 G CA -0.463 44.586 45.100 -0.085 0.000 1.055 334 G HN 0.620 nan 8.290 nan 0.000 0.536 335 E N -0.533 119.616 120.200 -0.085 0.000 2.373 335 E HA 0.390 4.739 4.350 -0.001 0.000 0.267 335 E C 0.902 177.500 176.600 -0.003 0.000 1.032 335 E CA 0.571 56.938 56.400 -0.054 0.000 0.889 335 E CB 0.778 30.429 29.700 -0.082 0.000 0.984 335 E HN 0.850 nan 8.360 nan 0.000 0.425 336 G N 2.419 111.246 108.800 0.045 0.000 2.356 336 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.296 336 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.296 336 G C 0.132 175.131 174.900 0.164 0.000 1.022 336 G CA -0.042 45.141 45.100 0.138 0.000 0.961 336 G HN 0.520 nan 8.290 nan 0.000 0.510 337 C N -0.938 118.409 119.300 0.078 0.000 2.520 337 C HA 0.675 5.135 4.460 -0.001 0.000 0.376 337 C C 1.038 176.072 174.990 0.074 0.000 1.268 337 C CA 0.003 59.064 59.018 0.072 0.000 2.414 337 C CB 1.197 28.951 27.740 0.022 0.000 2.521 337 C HN 1.181 nan 8.230 nan 0.000 0.618 338 V N 1.078 121.035 119.914 0.072 0.000 2.385 338 V HA 0.605 4.724 4.120 -0.001 0.000 0.277 338 V C -0.763 175.349 176.094 0.030 0.000 1.012 338 V CA -0.174 62.152 62.300 0.043 0.000 0.832 338 V CB 0.256 32.106 31.823 0.046 0.000 1.028 338 V HN 0.720 nan 8.190 nan 0.000 0.436 339 I N 4.911 125.492 120.570 0.018 0.000 2.404 339 I HA 0.553 4.723 4.170 -0.001 0.000 0.293 339 I C 0.570 176.693 176.117 0.010 0.000 0.992 339 I CA -0.651 60.658 61.300 0.015 0.000 1.149 339 I CB 2.165 40.172 38.000 0.013 0.000 1.315 339 I HN 0.585 nan 8.210 nan 0.000 0.446 340 K N 3.943 124.349 120.400 0.011 0.000 2.711 340 K HA 0.283 4.603 4.320 -0.001 0.000 0.305 340 K C -0.209 176.395 176.600 0.007 0.000 0.974 340 K CA -0.592 55.700 56.287 0.008 0.000 1.394 340 K CB 0.030 32.535 32.500 0.008 0.000 1.670 340 K HN 0.640 nan 8.250 nan 0.000 0.748 341 N N 0.232 118.935 118.700 0.006 0.000 2.422 341 N HA 0.328 5.068 4.740 -0.001 0.000 0.264 341 N C -0.285 175.229 175.510 0.007 0.000 1.063 341 N CA -0.689 52.364 53.050 0.005 0.000 0.959 341 N CB 0.689 39.177 38.487 0.002 0.000 1.087 341 N HN 0.644 nan 8.380 nan 0.000 0.483 342 C N -0.635 118.670 119.300 0.009 0.000 3.249 342 C HA 0.671 5.131 4.460 -0.001 0.000 0.350 342 C C -1.887 173.113 174.990 0.017 0.000 1.431 342 C CA -1.318 57.708 59.018 0.013 0.000 1.209 342 C CB 0.589 28.341 27.740 0.019 0.000 1.546 342 C HN 0.658 nan 8.230 nan 0.000 0.450 343 K N 0.802 121.217 120.400 0.025 0.000 2.376 343 K HA 0.833 5.153 4.320 -0.001 0.000 0.257 343 K C -1.200 175.440 176.600 0.068 0.000 0.939 343 K CA -0.263 56.047 56.287 0.038 0.000 0.809 343 K CB 1.246 33.760 32.500 0.023 0.000 1.121 343 K HN 0.695 nan 8.250 nan 0.000 0.425 344 I N 2.996 123.614 120.570 0.081 0.000 2.439 344 I HA 0.273 4.443 4.170 -0.001 0.000 0.283 344 I C -0.979 175.229 176.117 0.151 0.000 1.023 344 I CA -0.881 60.476 61.300 0.094 0.000 1.100 344 I CB 1.401 39.432 38.000 0.052 0.000 1.238 344 I HN 0.597 nan 8.210 nan 0.000 0.445 345 H N 5.405 124.514 119.070 0.064 0.000 2.600 345 H HA 0.294 4.850 4.556 -0.001 0.000 0.357 345 H C 0.269 175.681 175.328 0.139 0.000 1.106 345 H CA -0.381 55.721 56.048 0.091 0.000 1.193 345 H CB 0.919 30.736 29.762 0.091 0.000 1.594 345 H HN 0.599 nan 8.280 nan 0.000 0.526 346 H N 3.077 121.796 119.070 -0.585 0.000 2.445 346 H HA -0.163 4.393 4.556 -0.001 0.000 0.322 346 H C -1.016 174.181 175.328 -0.218 0.000 1.053 346 H CA 1.109 56.883 56.048 -0.458 0.000 1.109 346 H CB -0.814 28.548 29.762 -0.667 0.000 1.546 346 H HN 0.543 nan 8.280 nan 0.000 0.397 347 S N -0.072 115.492 115.700 -0.227 0.000 2.627 347 S HA 0.588 5.058 4.470 -0.001 0.000 0.283 347 S C -0.399 174.104 174.600 -0.162 0.000 1.127 347 S CA -0.558 57.523 58.200 -0.198 0.000 0.863 347 S CB 3.078 66.233 63.200 -0.075 0.000 1.121 347 S HN 0.178 nan 8.310 nan 0.000 0.479 348 V N 2.145 121.971 119.914 -0.146 0.000 2.409 348 V HA 0.449 4.568 4.120 -0.001 0.000 0.291 348 V C -0.811 175.237 176.094 -0.076 0.000 1.020 348 V CA -0.577 61.654 62.300 -0.116 0.000 0.848 348 V CB 1.543 33.282 31.823 -0.140 0.000 0.990 348 V HN 0.671 nan 8.190 nan 0.000 0.430 349 V N 4.853 124.729 119.914 -0.062 0.000 2.311 349 V HA 0.550 4.670 4.120 -0.001 0.000 0.275 349 V C 1.003 177.062 176.094 -0.058 0.000 1.022 349 V CA -0.337 61.935 62.300 -0.047 0.000 0.830 349 V CB 1.170 32.974 31.823 -0.031 0.000 1.012 349 V HN 0.924 nan 8.190 nan 0.000 0.452 350 G N 4.198 112.962 108.800 -0.059 0.000 2.636 350 G HA2 0.421 4.380 3.960 -0.001 0.000 0.246 350 G HA3 0.421 4.380 3.960 -0.001 0.000 0.246 350 G C 0.125 174.974 174.900 -0.084 0.000 1.216 350 G CA -0.740 44.314 45.100 -0.076 0.000 0.854 350 G HN 1.009 nan 8.290 nan 0.000 0.572 351 L N -1.092 120.067 121.223 -0.108 0.000 2.514 351 L HA 0.302 4.642 4.340 -0.001 0.000 0.280 351 L C 0.936 177.721 176.870 -0.141 0.000 1.223 351 L CA -0.302 54.468 54.840 -0.116 0.000 0.864 351 L CB 0.193 42.169 42.059 -0.139 0.000 1.118 351 L HN 0.855 nan 8.230 nan 0.000 0.494 352 R N 0.553 120.979 120.500 -0.124 0.000 3.953 352 R HA -0.146 4.194 4.340 -0.001 0.000 0.340 352 R C -0.037 176.205 176.300 -0.096 0.000 1.195 352 R CA 0.757 56.738 56.100 -0.198 0.000 0.929 352 R CB -2.345 27.612 30.300 -0.573 0.000 1.402 352 R HN 0.846 nan 8.270 nan 0.000 0.540 353 S N 0.449 116.120 115.700 -0.048 0.000 2.516 353 S HA 0.164 4.634 4.470 -0.001 0.000 0.282 353 S C 0.392 175.003 174.600 0.018 0.000 1.286 353 S CA -0.323 57.859 58.200 -0.029 0.000 1.066 353 S CB 1.294 64.478 63.200 -0.025 0.000 0.884 353 S HN 0.362 nan 8.310 nan 0.000 0.491 354 C N 5.964 125.274 119.300 0.016 0.000 2.319 354 C HA 0.678 5.138 4.460 -0.001 0.000 0.335 354 C C -0.325 174.676 174.990 0.018 0.000 1.274 354 C CA -0.749 58.290 59.018 0.035 0.000 1.806 354 C CB -1.136 26.630 27.740 0.044 0.000 2.329 354 C HN 0.809 nan 8.230 nan 0.000 0.524 355 I N 5.359 125.941 120.570 0.020 0.000 2.466 355 I HA 0.281 4.451 4.170 -0.001 0.000 0.289 355 I C 0.218 176.346 176.117 0.018 0.000 1.026 355 I CA 0.042 61.353 61.300 0.018 0.000 1.078 355 I CB 2.074 40.085 38.000 0.018 0.000 1.249 355 I HN 0.587 nan 8.210 nan 0.000 0.429 356 S N 3.684 119.395 115.700 0.018 0.000 2.669 356 S HA 0.247 4.717 4.470 -0.001 0.000 0.270 356 S C -0.374 174.235 174.600 0.014 0.000 1.225 356 S CA -0.735 57.474 58.200 0.016 0.000 0.991 356 S CB 0.682 63.892 63.200 0.017 0.000 0.987 356 S HN 0.482 nan 8.310 nan 0.000 0.552 357 E N 0.918 121.125 120.200 0.011 0.000 2.765 357 E HA 0.294 4.644 4.350 -0.001 0.000 0.256 357 E C 1.269 177.873 176.600 0.007 0.000 0.935 357 E CA 1.131 57.535 56.400 0.008 0.000 0.954 357 E CB -0.531 29.173 29.700 0.006 0.000 0.908 357 E HN 0.904 nan 8.360 nan 0.000 0.500 358 G N 1.656 110.458 108.800 0.004 0.000 2.234 358 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.260 358 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.260 358 G C 0.577 175.478 174.900 0.001 0.000 0.987 358 G CA 0.014 45.113 45.100 -0.001 0.000 0.625 358 G HN 0.963 nan 8.290 nan 0.000 0.532 359 A N -0.085 122.743 122.820 0.014 0.000 2.520 359 A HA 0.570 4.890 4.320 -0.001 0.000 0.235 359 A C 0.382 177.984 177.584 0.029 0.000 1.065 359 A CA 0.768 52.822 52.037 0.027 0.000 0.764 359 A CB 0.173 19.194 19.000 0.034 0.000 1.002 359 A HN 0.954 nan 8.150 nan 0.000 0.502 360 I N 2.958 123.562 120.570 0.055 0.000 2.439 360 I HA 0.247 4.416 4.170 -0.001 0.000 0.283 360 I C -0.963 175.259 176.117 0.175 0.000 1.023 360 I CA -0.401 60.941 61.300 0.071 0.000 1.100 360 I CB 1.470 39.440 38.000 -0.050 0.000 1.238 360 I HN 0.369 nan 8.210 nan 0.000 0.445 361 I N 5.931 126.583 120.570 0.138 0.000 2.362 361 I HA 0.427 4.597 4.170 -0.001 0.000 0.289 361 I C -0.128 176.083 176.117 0.158 0.000 0.994 361 I CA -0.496 60.882 61.300 0.130 0.000 1.158 361 I CB 1.330 39.377 38.000 0.077 0.000 1.315 361 I HN 0.609 nan 8.210 nan 0.000 0.451 362 E N 5.244 125.543 120.200 0.165 0.000 2.275 362 E HA 0.268 4.618 4.350 -0.001 0.000 0.270 362 E C -1.060 175.629 176.600 0.147 0.000 0.882 362 E CA -0.682 55.837 56.400 0.199 0.000 0.758 362 E CB 1.788 31.654 29.700 0.276 0.000 1.195 362 E HN 0.449 nan 8.360 nan 0.000 0.419 363 D N 1.330 121.801 120.400 0.118 0.000 2.701 363 D HA -0.150 4.489 4.640 -0.001 0.000 0.235 363 D C -0.785 175.589 176.300 0.123 0.000 1.155 363 D CA 1.159 55.234 54.000 0.125 0.000 0.649 363 D CB -0.927 40.046 40.800 0.290 0.000 1.050 363 D HN 0.206 nan 8.370 nan 0.000 0.425 364 S N -0.481 115.235 115.700 0.027 0.000 2.599 364 S HA 0.669 5.138 4.470 -0.001 0.000 0.294 364 S C -0.595 174.002 174.600 -0.006 0.000 1.094 364 S CA -0.843 57.407 58.200 0.082 0.000 0.931 364 S CB 2.646 65.893 63.200 0.079 0.000 1.093 364 S HN 0.212 nan 8.310 nan 0.000 0.488 365 L N 2.775 124.031 121.223 0.055 0.000 2.294 365 L HA 0.606 4.945 4.340 -0.001 0.000 0.283 365 L C -1.817 175.072 176.870 0.031 0.000 1.015 365 L CA -0.435 54.409 54.840 0.007 0.000 0.831 365 L CB 0.398 42.480 42.059 0.039 0.000 1.217 365 L HN 0.434 nan 8.230 nan 0.000 0.420 366 L N 6.555 127.777 121.223 -0.001 0.000 2.262 366 L HA 0.359 4.699 4.340 -0.001 0.000 0.288 366 L C 1.127 177.990 176.870 -0.012 0.000 1.035 366 L CA 0.044 54.885 54.840 0.000 0.000 0.820 366 L CB 1.588 43.641 42.059 -0.009 0.000 1.204 366 L HN 0.648 nan 8.230 nan 0.000 0.424 367 M N 1.411 121.012 119.600 0.001 0.000 2.374 367 M HA 0.155 4.635 4.480 -0.001 0.000 0.264 367 M C 1.275 177.546 176.300 -0.049 0.000 1.067 367 M CA 0.904 56.199 55.300 -0.009 0.000 1.103 367 M CB -1.103 31.502 32.600 0.009 0.000 1.402 367 M HN 0.807 nan 8.290 nan 0.000 0.444 368 G N 0.121 108.885 108.800 -0.060 0.000 2.484 368 G HA2 0.065 4.025 3.960 -0.001 0.000 0.225 368 G HA3 0.065 4.025 3.960 -0.001 0.000 0.225 368 G C -0.872 173.946 174.900 -0.137 0.000 1.250 368 G CA -0.185 44.856 45.100 -0.097 0.000 0.926 368 G HN 0.895 nan 8.290 nan 0.000 0.581 369 A N -1.584 121.113 122.820 -0.205 0.000 2.587 369 A HA 0.745 5.065 4.320 -0.001 0.000 0.293 369 A C 0.195 177.586 177.584 -0.322 0.000 1.087 369 A CA 0.700 52.556 52.037 -0.301 0.000 0.692 369 A CB 1.303 20.054 19.000 -0.415 0.000 1.291 369 A HN 0.609 nan 8.150 nan 0.000 0.407 370 D N -0.597 119.611 120.400 -0.319 0.000 2.347 370 D HA 0.179 4.819 4.640 -0.001 0.000 0.213 370 D C -0.079 176.178 176.300 -0.071 0.000 0.985 370 D CA 1.903 55.827 54.000 -0.126 0.000 0.879 370 D CB 0.032 40.873 40.800 0.068 0.000 0.919 370 D HN 0.568 nan 8.370 nan 0.000 0.526 371 Y N -2.602 117.590 120.300 -0.180 0.000 2.853 371 Y HA 0.507 5.056 4.550 -0.001 0.000 0.326 371 Y C -1.623 174.126 175.900 -0.250 0.000 1.384 371 Y CA -1.684 56.300 58.100 -0.192 0.000 1.077 371 Y CB 0.457 38.888 38.460 -0.049 0.000 1.395 371 Y HN -0.308 nan 8.280 nan 0.000 0.451 372 Y N 0.734 121.164 120.300 0.216 0.000 2.377 372 Y HA 0.419 4.969 4.550 -0.001 0.000 0.339 372 Y C -0.280 175.768 175.900 0.245 0.000 1.011 372 Y CA -1.033 57.138 58.100 0.118 0.000 1.093 372 Y CB 1.893 40.398 38.460 0.076 0.000 1.201 372 Y HN 0.447 nan 8.280 nan 0.000 0.455 373 E N 2.172 122.574 120.200 0.337 0.000 2.290 373 E HA 0.134 4.484 4.350 -0.001 0.000 0.277 373 E C -0.251 176.457 176.600 0.179 0.000 1.035 373 E CA -0.435 56.126 56.400 0.269 0.000 0.873 373 E CB 0.782 30.600 29.700 0.196 0.000 1.029 373 E HN 0.613 nan 8.360 nan 0.000 0.419 374 T N 0.082 114.718 114.554 0.138 0.000 2.904 374 T HA 0.049 4.398 4.350 -0.001 0.000 0.290 374 T C 0.794 175.529 174.700 0.059 0.000 1.018 374 T CA -0.878 61.271 62.100 0.082 0.000 1.075 374 T CB 1.080 69.984 68.868 0.060 0.000 0.986 374 T HN 0.229 nan 8.240 nan 0.000 0.523 375 D N 1.328 121.750 120.400 0.037 0.000 2.354 375 D HA -0.052 4.588 4.640 -0.001 0.000 0.216 375 D C 2.039 178.355 176.300 0.027 0.000 0.970 375 D CA 1.103 55.120 54.000 0.028 0.000 0.905 375 D CB -0.397 40.412 40.800 0.015 0.000 0.903 375 D HN 0.781 nan 8.370 nan 0.000 0.508 376 A N 0.151 122.988 122.820 0.028 0.000 2.066 376 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 376 A C 1.627 179.227 177.584 0.026 0.000 1.157 376 A CA 1.286 53.337 52.037 0.023 0.000 0.670 376 A CB -0.001 19.011 19.000 0.020 0.000 0.804 376 A HN 0.116 nan 8.150 nan 0.000 0.453 377 D N -1.418 119.005 120.400 0.038 0.000 2.323 377 D HA 0.050 4.690 4.640 -0.001 0.000 0.218 377 D C 2.010 178.336 176.300 0.044 0.000 0.973 377 D CA 0.426 54.452 54.000 0.043 0.000 0.890 377 D CB -0.173 40.665 40.800 0.062 0.000 1.011 377 D HN 0.296 nan 8.370 nan 0.000 0.499 378 R N 0.564 121.092 120.500 0.047 0.000 2.127 378 R HA -0.101 4.239 4.340 -0.001 0.000 0.238 378 R C 1.309 177.627 176.300 0.030 0.000 1.134 378 R CA 1.149 57.273 56.100 0.041 0.000 0.975 378 R CB 0.201 30.524 30.300 0.040 0.000 0.865 378 R HN -0.069 nan 8.270 nan 0.000 0.447 379 K N -0.044 120.371 120.400 0.026 0.000 2.098 379 K HA -0.037 4.283 4.320 -0.001 0.000 0.203 379 K C 1.683 178.295 176.600 0.020 0.000 1.051 379 K CA 0.519 56.818 56.287 0.020 0.000 0.957 379 K CB -0.294 32.216 32.500 0.016 0.000 0.738 379 K HN 0.032 nan 8.250 nan 0.000 0.447 380 L N 0.640 121.876 121.223 0.021 0.000 2.083 380 L HA -0.062 4.277 4.340 -0.001 0.000 0.209 380 L C 1.640 178.523 176.870 0.022 0.000 1.083 380 L CA 1.539 56.390 54.840 0.019 0.000 0.752 380 L CB -0.266 41.805 42.059 0.019 0.000 0.899 380 L HN 0.143 nan 8.230 nan 0.000 0.433 381 L N -1.162 120.077 121.223 0.027 0.000 2.201 381 L HA -0.121 4.219 4.340 -0.001 0.000 0.212 381 L C 2.493 179.378 176.870 0.025 0.000 1.105 381 L CA 0.921 55.779 54.840 0.029 0.000 0.775 381 L CB -0.674 41.407 42.059 0.038 0.000 0.913 381 L HN 0.338 nan 8.230 nan 0.000 0.440 382 A N -0.234 122.599 122.820 0.022 0.000 2.016 382 A HA 0.025 4.345 4.320 -0.001 0.000 0.217 382 A C 2.456 180.050 177.584 0.016 0.000 1.162 382 A CA 1.116 53.164 52.037 0.019 0.000 0.662 382 A CB -0.422 18.589 19.000 0.017 0.000 0.812 382 A HN 0.343 nan 8.150 nan 0.000 0.450 383 A N -0.285 122.544 122.820 0.016 0.000 2.125 383 A HA -0.065 4.255 4.320 -0.001 0.000 0.219 383 A C 1.786 179.378 177.584 0.013 0.000 1.156 383 A CA 1.471 53.516 52.037 0.013 0.000 0.671 383 A CB -0.213 18.795 19.000 0.012 0.000 0.794 383 A HN 0.476 nan 8.150 nan 0.000 0.459 384 K N -1.625 118.785 120.400 0.016 0.000 2.438 384 K HA 0.273 4.592 4.320 -0.001 0.000 0.205 384 K C 0.815 177.425 176.600 0.017 0.000 1.033 384 K CA 0.319 56.615 56.287 0.016 0.000 1.089 384 K CB 0.414 32.924 32.500 0.017 0.000 0.857 384 K HN 0.491 nan 8.250 nan 0.000 0.522 385 G N 2.148 110.958 108.800 0.017 0.000 2.296 385 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.282 385 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.282 385 G C 0.079 174.990 174.900 0.019 0.000 1.014 385 G CA 0.590 45.700 45.100 0.017 0.000 0.812 385 G HN 0.297 nan 8.290 nan 0.000 0.508 386 S N -1.663 114.050 115.700 0.022 0.000 2.624 386 S HA 0.514 4.983 4.470 -0.001 0.000 0.263 386 S C 0.710 175.326 174.600 0.027 0.000 1.287 386 S CA -0.407 57.808 58.200 0.025 0.000 0.990 386 S CB 1.854 65.071 63.200 0.028 0.000 0.950 386 S HN 0.511 nan 8.310 nan 0.000 0.561 387 V N 3.848 123.780 119.914 0.029 0.000 2.432 387 V HA 0.303 4.422 4.120 -0.001 0.000 0.275 387 V C -2.125 173.991 176.094 0.035 0.000 1.043 387 V CA -1.591 60.727 62.300 0.030 0.000 0.925 387 V CB 0.780 32.620 31.823 0.028 0.000 0.985 387 V HN 0.666 nan 8.190 nan 0.000 0.466 388 P HA 0.357 nan 4.420 nan 0.000 0.276 388 P C -0.056 177.264 177.300 0.033 0.000 1.244 388 P CA -0.556 62.570 63.100 0.042 0.000 0.801 388 P CB 0.664 32.389 31.700 0.041 0.000 1.006 389 I N 0.654 121.243 120.570 0.033 0.000 2.813 389 I HA 0.312 4.482 4.170 -0.001 0.000 0.287 389 I C 1.286 177.397 176.117 -0.010 0.000 1.196 389 I CA 1.221 62.519 61.300 -0.004 0.000 1.421 389 I CB -0.619 37.345 38.000 -0.060 0.000 1.365 389 I HN 0.671 nan 8.210 nan 0.000 0.591 390 G N 5.969 114.757 108.800 -0.020 0.000 2.422 390 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.607 390 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.607 390 G C -0.938 173.963 174.900 0.001 0.000 1.270 390 G CA -1.067 44.025 45.100 -0.012 0.000 0.992 390 G HN 0.368 nan 8.290 nan 0.000 0.499 391 I N 2.304 122.878 120.570 0.006 0.000 2.325 391 I HA 0.468 4.637 4.170 -0.001 0.000 0.291 391 I C 1.611 177.738 176.117 0.017 0.000 1.019 391 I CA 0.375 61.683 61.300 0.013 0.000 1.302 391 I CB -0.045 37.965 38.000 0.018 0.000 1.401 391 I HN 0.942 nan 8.210 nan 0.000 0.485 392 G N 6.278 115.089 108.800 0.018 0.000 2.684 392 G HA2 0.164 4.123 3.960 -0.001 0.000 0.255 392 G HA3 0.164 4.123 3.960 -0.001 0.000 0.255 392 G C 0.047 174.959 174.900 0.020 0.000 1.219 392 G CA -0.656 44.456 45.100 0.019 0.000 0.901 392 G HN 0.589 nan 8.290 nan 0.000 0.548 393 K N 1.000 121.410 120.400 0.017 0.000 2.448 393 K HA 0.016 4.335 4.320 -0.001 0.000 0.278 393 K C 0.244 176.854 176.600 0.017 0.000 1.009 393 K CA -0.014 56.282 56.287 0.015 0.000 0.995 393 K CB 0.293 32.801 32.500 0.012 0.000 0.917 393 K HN 0.548 nan 8.250 nan 0.000 0.481 394 N N -0.214 118.494 118.700 0.015 0.000 2.693 394 N HA -0.195 4.544 4.740 -0.001 0.000 0.249 394 N C -0.557 174.971 175.510 0.030 0.000 1.119 394 N CA 0.692 53.750 53.050 0.014 0.000 0.717 394 N CB -1.894 36.597 38.487 0.008 0.000 1.071 394 N HN 0.473 nan 8.380 nan 0.000 0.555 395 C N 0.010 119.335 119.300 0.041 0.000 2.520 395 C HA 0.297 4.757 4.460 -0.001 0.000 0.376 395 C C 1.176 176.238 174.990 0.121 0.000 1.268 395 C CA -0.517 58.539 59.018 0.063 0.000 2.414 395 C CB 0.676 28.443 27.740 0.045 0.000 2.521 395 C HN 0.356 nan 8.230 nan 0.000 0.618 396 H N 1.132 120.203 119.070 0.002 0.000 2.727 396 H HA 0.602 5.158 4.556 -0.001 0.000 0.330 396 H C -1.469 173.863 175.328 0.006 0.000 0.986 396 H CA -0.751 55.302 56.048 0.008 0.000 1.251 396 H CB 0.524 30.290 29.762 0.007 0.000 1.493 396 H HN 0.537 nan 8.280 nan 0.000 0.515 397 I N 5.402 126.029 120.570 0.096 0.000 2.389 397 I HA 0.270 4.440 4.170 -0.001 0.000 0.288 397 I C -0.461 175.621 176.117 -0.058 0.000 0.999 397 I CA -0.263 61.020 61.300 -0.028 0.000 1.129 397 I CB 1.646 39.657 38.000 0.020 0.000 1.288 397 I HN 0.441 nan 8.210 nan 0.000 0.444 398 K N 4.981 125.298 120.400 -0.138 0.000 2.422 398 K HA 0.544 4.863 4.320 -0.001 0.000 0.251 398 K C -0.142 176.441 176.600 -0.028 0.000 0.933 398 K CA -1.015 55.227 56.287 -0.075 0.000 0.798 398 K CB 1.712 34.110 32.500 -0.169 0.000 1.238 398 K HN 0.483 nan 8.250 nan 0.000 0.428 399 R N 1.106 121.636 120.500 0.050 0.000 3.038 399 R HA -0.246 4.094 4.340 -0.001 0.000 0.242 399 R C -1.683 174.586 176.300 -0.051 0.000 0.866 399 R CA 0.926 57.040 56.100 0.023 0.000 0.601 399 R CB -1.414 28.860 30.300 -0.043 0.000 1.107 399 R HN 0.581 nan 8.270 nan 0.000 0.492 400 A N 1.873 124.723 122.820 0.050 0.000 2.527 400 A HA 0.779 5.099 4.320 -0.001 0.000 0.293 400 A C -0.619 177.044 177.584 0.131 0.000 1.117 400 A CA -0.807 51.254 52.037 0.039 0.000 0.723 400 A CB 1.412 20.417 19.000 0.010 0.000 1.313 400 A HN 0.285 nan 8.150 nan 0.000 0.411 401 I N 2.085 122.726 120.570 0.118 0.000 2.382 401 I HA 0.306 4.476 4.170 -0.001 0.000 0.286 401 I C -1.001 175.171 176.117 0.092 0.000 1.002 401 I CA -0.484 60.906 61.300 0.151 0.000 1.135 401 I CB 1.465 39.585 38.000 0.201 0.000 1.288 401 I HN 0.359 nan 8.210 nan 0.000 0.448 402 I N 5.082 125.694 120.570 0.069 0.000 2.307 402 I HA 0.264 4.434 4.170 -0.001 0.000 0.289 402 I C 0.269 176.406 176.117 0.032 0.000 1.021 402 I CA -0.253 61.072 61.300 0.041 0.000 1.224 402 I CB 0.713 38.727 38.000 0.023 0.000 1.376 402 I HN 0.499 nan 8.210 nan 0.000 0.470 403 D N 5.737 126.152 120.400 0.026 0.000 2.371 403 D HA 0.066 4.706 4.640 -0.001 0.000 0.242 403 D C 0.345 176.638 176.300 -0.012 0.000 1.218 403 D CA -0.187 53.818 54.000 0.009 0.000 0.945 403 D CB 1.016 41.812 40.800 -0.007 0.000 1.137 403 D HN 0.147 nan 8.370 nan 0.000 0.464 404 K N 1.731 122.116 120.400 -0.024 0.000 2.586 404 K HA -0.099 4.221 4.320 -0.001 0.000 0.280 404 K C 0.323 176.888 176.600 -0.059 0.000 0.972 404 K CA 0.317 56.574 56.287 -0.051 0.000 1.040 404 K CB -0.121 32.351 32.500 -0.046 0.000 0.870 404 K HN 0.435 nan 8.250 nan 0.000 0.497 405 N N -1.565 117.069 118.700 -0.110 0.000 2.693 405 N HA -0.237 4.502 4.740 -0.001 0.000 0.249 405 N C -0.260 175.221 175.510 -0.048 0.000 1.119 405 N CA 1.287 54.265 53.050 -0.121 0.000 0.717 405 N CB -1.677 36.754 38.487 -0.094 0.000 1.071 405 N HN 0.699 nan 8.380 nan 0.000 0.555 406 A N 0.541 123.342 122.820 -0.032 0.000 2.462 406 A HA 0.371 4.690 4.320 -0.001 0.000 0.243 406 A C 0.711 178.294 177.584 -0.002 0.000 1.076 406 A CA -0.023 52.012 52.037 -0.004 0.000 0.773 406 A CB 0.429 19.432 19.000 0.005 0.000 1.010 406 A HN 0.271 nan 8.150 nan 0.000 0.493 407 R N 2.263 122.772 120.500 0.015 0.000 2.247 407 R HA 0.352 4.691 4.340 -0.001 0.000 0.329 407 R C -1.074 175.238 176.300 0.020 0.000 1.014 407 R CA -0.427 55.684 56.100 0.019 0.000 0.907 407 R CB 0.749 31.067 30.300 0.030 0.000 1.146 407 R HN 0.532 nan 8.270 nan 0.000 0.499 408 I N 2.392 122.971 120.570 0.015 0.000 2.321 408 I HA 0.260 4.430 4.170 -0.001 0.000 0.291 408 I C 1.146 177.272 176.117 0.016 0.000 0.998 408 I CA -0.440 60.868 61.300 0.013 0.000 1.227 408 I CB 1.124 39.128 38.000 0.008 0.000 1.368 408 I HN 0.586 nan 8.210 nan 0.000 0.466 409 G N 4.977 113.787 108.800 0.016 0.000 2.599 409 G HA2 0.196 4.156 3.960 -0.001 0.000 0.264 409 G HA3 0.196 4.156 3.960 -0.001 0.000 0.264 409 G C -0.189 174.720 174.900 0.016 0.000 1.200 409 G CA -0.460 44.650 45.100 0.017 0.000 0.896 409 G HN 0.570 nan 8.290 nan 0.000 0.536 410 D N 0.544 120.954 120.400 0.017 0.000 2.449 410 D HA -0.016 4.624 4.640 -0.001 0.000 0.236 410 D C 0.706 177.016 176.300 0.016 0.000 1.149 410 D CA 0.489 54.499 54.000 0.017 0.000 0.878 410 D CB 0.374 41.183 40.800 0.015 0.000 1.198 410 D HN 0.464 nan 8.370 nan 0.000 0.446 411 N N -0.738 117.974 118.700 0.019 0.000 2.714 411 N HA -0.173 4.567 4.740 -0.001 0.000 0.250 411 N C -0.577 174.945 175.510 0.021 0.000 1.117 411 N CA 0.284 53.346 53.050 0.021 0.000 0.719 411 N CB -1.342 37.155 38.487 0.017 0.000 1.081 411 N HN 0.152 nan 8.380 nan 0.000 0.557 412 V N 0.933 120.858 119.914 0.019 0.000 2.649 412 V HA 0.196 4.316 4.120 -0.001 0.000 0.292 412 V C 0.661 176.765 176.094 0.016 0.000 1.055 412 V CA 0.036 62.340 62.300 0.007 0.000 1.023 412 V CB 1.710 33.530 31.823 -0.004 0.000 0.992 412 V HN -0.004 nan 8.190 nan 0.000 0.480 413 K N 5.743 126.141 120.400 -0.004 0.000 2.535 413 K HA 0.522 4.841 4.320 -0.001 0.000 0.253 413 K C -0.912 175.642 176.600 -0.075 0.000 0.953 413 K CA -0.210 56.076 56.287 -0.002 0.000 0.863 413 K CB 1.978 34.494 32.500 0.028 0.000 1.111 413 K HN 0.506 nan 8.250 nan 0.000 0.431 414 I N 5.674 126.176 120.570 -0.112 0.000 2.395 414 I HA 0.207 4.377 4.170 -0.001 0.000 0.282 414 I C 1.318 177.324 176.117 -0.186 0.000 1.107 414 I CA -0.101 61.107 61.300 -0.155 0.000 1.210 414 I CB 0.115 38.031 38.000 -0.140 0.000 1.456 414 I HN 0.555 nan 8.210 nan 0.000 0.504 415 I N 0.776 121.245 120.570 -0.169 0.000 4.323 415 I HA 0.222 4.391 4.170 -0.001 0.000 0.328 415 I C 0.963 177.019 176.117 -0.102 0.000 1.310 415 I CA -0.162 61.034 61.300 -0.173 0.000 1.186 415 I CB 0.148 38.047 38.000 -0.168 0.000 1.130 415 I HN 0.597 nan 8.210 nan 0.000 0.411 416 N N 3.667 122.315 118.700 -0.087 0.000 2.705 416 N HA -0.245 4.494 4.740 -0.001 0.000 0.255 416 N C 1.103 176.592 175.510 -0.035 0.000 1.008 416 N CA 0.700 53.717 53.050 -0.056 0.000 0.742 416 N CB -0.047 38.409 38.487 -0.052 0.000 0.906 416 N HN 0.697 nan 8.380 nan 0.000 0.541 417 K N -0.941 119.442 120.400 -0.028 0.000 2.074 417 K HA -0.232 4.088 4.320 -0.001 0.000 0.209 417 K C 0.951 177.548 176.600 -0.006 0.000 1.048 417 K CA 2.087 58.367 56.287 -0.012 0.000 0.926 417 K CB -0.233 32.265 32.500 -0.004 0.000 0.713 417 K HN 0.289 nan 8.250 nan 0.000 0.444 418 D N 0.680 121.077 120.400 -0.006 0.000 2.123 418 D HA -0.160 4.480 4.640 -0.001 0.000 0.196 418 D C 0.353 176.652 176.300 -0.002 0.000 0.992 418 D CA 1.472 55.471 54.000 -0.002 0.000 0.833 418 D CB -0.024 40.775 40.800 -0.001 0.000 0.954 418 D HN 0.364 nan 8.370 nan 0.000 0.455 419 N N -1.043 117.654 118.700 -0.006 0.000 3.113 419 N HA -0.149 4.591 4.740 -0.001 0.000 0.246 419 N C -1.122 174.385 175.510 -0.005 0.000 1.134 419 N CA -0.107 52.940 53.050 -0.006 0.000 0.704 419 N CB -1.228 37.258 38.487 -0.002 0.000 1.084 419 N HN -0.069 nan 8.380 nan 0.000 0.558 420 V N 1.738 121.649 119.914 -0.005 0.000 2.763 420 V HA -0.037 4.082 4.120 -0.001 0.000 0.306 420 V C 1.705 177.795 176.094 -0.008 0.000 1.059 420 V CA 0.634 62.930 62.300 -0.006 0.000 1.138 420 V CB 1.475 33.296 31.823 -0.004 0.000 0.940 420 V HN 0.290 nan 8.190 nan 0.000 0.489 421 Q N 1.813 121.608 119.800 -0.009 0.000 2.297 421 Q HA 0.193 4.533 4.340 -0.001 0.000 0.203 421 Q C 0.219 176.216 176.000 -0.005 0.000 0.931 421 Q CA 0.600 56.401 55.803 -0.003 0.000 0.885 421 Q CB 0.608 29.347 28.738 0.002 0.000 0.991 421 Q HN 0.816 nan 8.270 nan 0.000 0.498 422 E N -0.832 119.349 120.200 -0.032 0.000 2.308 422 E HA 0.703 5.053 4.350 -0.001 0.000 0.275 422 E C -1.741 174.768 176.600 -0.150 0.000 0.890 422 E CA -0.427 55.927 56.400 -0.078 0.000 0.754 422 E CB 2.383 32.053 29.700 -0.050 0.000 1.207 422 E HN 0.115 nan 8.360 nan 0.000 0.426 423 A N 1.527 124.162 122.820 -0.308 0.000 2.547 423 A HA 0.693 5.013 4.320 -0.001 0.000 0.300 423 A C -1.511 175.661 177.584 -0.687 0.000 1.061 423 A CA -0.218 51.615 52.037 -0.339 0.000 0.808 423 A CB 1.026 19.924 19.000 -0.170 0.000 1.304 423 A HN 0.593 nan 8.150 nan 0.000 0.393 424 A N 2.907 125.346 122.820 -0.634 0.000 2.273 424 A HA 0.700 5.020 4.320 -0.001 0.000 0.320 424 A C 0.115 177.486 177.584 -0.355 0.000 1.358 424 A CA -0.559 51.054 52.037 -0.706 0.000 0.910 424 A CB 0.192 18.980 19.000 -0.353 0.000 1.159 424 A HN 0.603 nan 8.150 nan 0.000 0.526 425 R N 2.661 122.912 120.500 -0.416 0.000 2.834 425 R HA 0.152 4.492 4.340 -0.001 0.000 0.362 425 R C -0.252 175.860 176.300 -0.314 0.000 1.147 425 R CA -0.111 55.723 56.100 -0.444 0.000 1.125 425 R CB 0.317 30.079 30.300 -0.897 0.000 1.361 425 R HN 0.801 nan 8.270 nan 0.000 0.598 426 E N 0.333 120.496 120.200 -0.062 0.000 2.085 426 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 426 E C 1.742 178.344 176.600 0.003 0.000 0.994 426 E CA 2.400 58.821 56.400 0.036 0.000 0.801 426 E CB -0.079 29.715 29.700 0.157 0.000 0.743 426 E HN 0.403 nan 8.360 nan 0.000 0.453 427 T N -1.143 113.403 114.554 -0.012 0.000 2.977 427 T HA -0.125 4.225 4.350 -0.001 0.000 0.271 427 T C 0.895 175.598 174.700 0.004 0.000 1.105 427 T CA 1.209 63.310 62.100 0.001 0.000 1.116 427 T CB -0.057 68.809 68.868 -0.003 0.000 0.878 427 T HN -0.044 nan 8.240 nan 0.000 0.509 428 D N 0.759 121.141 120.400 -0.030 0.000 2.363 428 D HA 0.292 4.931 4.640 -0.001 0.000 0.214 428 D C 1.608 177.996 176.300 0.147 0.000 1.093 428 D CA 0.620 54.647 54.000 0.043 0.000 0.837 428 D CB 0.248 41.076 40.800 0.047 0.000 0.948 428 D HN 0.594 nan 8.370 nan 0.000 0.507 429 G N 0.990 109.845 108.800 0.092 0.000 2.176 429 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.253 429 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.253 429 G C 0.136 175.180 174.900 0.241 0.000 0.979 429 G CA 0.734 45.925 45.100 0.152 0.000 0.641 429 G HN 0.485 nan 8.290 nan 0.000 0.530 430 Y N -2.681 117.663 120.300 0.073 0.000 2.677 430 Y HA 0.834 5.383 4.550 -0.001 0.000 0.334 430 Y C -0.970 175.045 175.900 0.192 0.000 1.154 430 Y CA -2.566 55.595 58.100 0.101 0.000 1.070 430 Y CB 1.242 39.739 38.460 0.061 0.000 1.294 430 Y HN 0.461 nan 8.280 nan 0.000 0.475 431 F N 1.792 121.832 119.950 0.149 0.000 2.604 431 F HA 0.636 5.162 4.527 -0.001 0.000 0.316 431 F C -1.869 174.020 175.800 0.149 0.000 1.136 431 F CA -0.973 57.069 58.000 0.071 0.000 0.989 431 F CB 1.442 40.495 39.000 0.087 0.000 1.258 431 F HN 0.507 nan 8.300 nan 0.000 0.451 432 I N 5.573 126.167 120.570 0.041 0.000 2.321 432 I HA 0.393 4.563 4.170 -0.001 0.000 0.291 432 I C -0.816 175.378 176.117 0.129 0.000 0.998 432 I CA -0.690 60.679 61.300 0.115 0.000 1.227 432 I CB 1.636 39.664 38.000 0.047 0.000 1.368 432 I HN 0.403 nan 8.210 nan 0.000 0.466 433 K N 3.748 124.283 120.400 0.224 0.000 2.427 433 K HA 0.429 4.748 4.320 -0.001 0.000 0.252 433 K C 0.100 176.757 176.600 0.096 0.000 0.931 433 K CA -0.430 55.988 56.287 0.219 0.000 0.793 433 K CB 1.611 34.295 32.500 0.307 0.000 1.211 433 K HN 0.470 nan 8.250 nan 0.000 0.426 434 S N 2.497 118.238 115.700 0.069 0.000 3.462 434 S HA -0.198 4.272 4.470 -0.001 0.000 0.370 434 S C 0.919 175.517 174.600 -0.003 0.000 1.028 434 S CA 1.330 59.549 58.200 0.033 0.000 1.119 434 S CB -1.940 61.282 63.200 0.037 0.000 0.906 434 S HN 1.335 nan 8.310 nan 0.000 0.471 435 G N -0.609 108.190 108.800 -0.002 0.000 2.162 435 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.260 435 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.260 435 G C 0.011 174.873 174.900 -0.063 0.000 0.976 435 G CA 0.393 45.477 45.100 -0.026 0.000 0.655 435 G HN 0.739 nan 8.290 nan 0.000 0.533 436 I N 0.962 121.490 120.570 -0.069 0.000 2.377 436 I HA 0.420 4.590 4.170 -0.001 0.000 0.293 436 I C 0.494 176.605 176.117 -0.010 0.000 0.987 436 I CA -1.156 60.064 61.300 -0.133 0.000 1.185 436 I CB 1.958 39.795 38.000 -0.271 0.000 1.341 436 I HN -0.135 nan 8.210 nan 0.000 0.455 437 V N 5.385 125.290 119.914 -0.014 0.000 2.432 437 V HA 0.206 4.326 4.120 -0.001 0.000 0.271 437 V C 0.257 176.402 176.094 0.085 0.000 1.046 437 V CA -0.090 62.243 62.300 0.055 0.000 0.945 437 V CB 0.962 32.767 31.823 -0.029 0.000 0.992 437 V HN 0.725 nan 8.190 nan 0.000 0.471 438 T N 4.984 119.640 114.554 0.169 0.000 2.788 438 T HA 0.397 4.747 4.350 -0.001 0.000 0.296 438 T C -0.189 174.612 174.700 0.168 0.000 1.009 438 T CA -0.313 61.871 62.100 0.141 0.000 0.949 438 T CB 1.322 70.260 68.868 0.117 0.000 0.946 438 T HN 0.323 nan 8.240 nan 0.000 0.453 439 V N 5.765 125.748 119.914 0.114 0.000 2.408 439 V HA 0.291 4.411 4.120 -0.001 0.000 0.267 439 V C 0.768 176.904 176.094 0.070 0.000 1.047 439 V CA -0.735 61.635 62.300 0.118 0.000 0.937 439 V CB 0.275 32.138 31.823 0.066 0.000 0.999 439 V HN 0.794 nan 8.190 nan 0.000 0.472 440 I N 4.219 124.829 120.570 0.066 0.000 2.948 440 I HA 0.039 4.209 4.170 -0.001 0.000 0.290 440 I C 0.985 177.103 176.117 0.002 0.000 1.226 440 I CA 0.144 61.446 61.300 0.003 0.000 1.413 440 I CB 0.211 38.208 38.000 -0.004 0.000 1.352 440 I HN 0.611 nan 8.210 nan 0.000 0.597 441 K N 4.879 125.266 120.400 -0.022 0.000 2.489 441 K HA -0.098 4.221 4.320 -0.001 0.000 0.278 441 K C -0.001 176.603 176.600 0.006 0.000 1.000 441 K CA 0.176 56.456 56.287 -0.011 0.000 1.012 441 K CB 0.301 32.790 32.500 -0.018 0.000 0.903 441 K HN 0.704 nan 8.250 nan 0.000 0.485 442 D N -0.046 120.362 120.400 0.013 0.000 3.046 442 D HA -0.215 4.424 4.640 -0.001 0.000 0.210 442 D C -0.290 176.030 176.300 0.033 0.000 1.124 442 D CA 1.483 55.501 54.000 0.029 0.000 0.986 442 D CB -1.442 39.381 40.800 0.039 0.000 1.118 442 D HN 0.716 nan 8.370 nan 0.000 0.416 443 A N -0.042 122.797 122.820 0.032 0.000 2.425 443 A HA 0.458 4.777 4.320 -0.001 0.000 0.242 443 A C 0.197 177.808 177.584 0.045 0.000 1.077 443 A CA -0.104 51.960 52.037 0.045 0.000 0.781 443 A CB 0.498 19.535 19.000 0.061 0.000 1.020 443 A HN 0.308 nan 8.150 nan 0.000 0.494 444 L N 3.081 124.334 121.223 0.051 0.000 2.319 444 L HA 0.560 4.899 4.340 -0.001 0.000 0.281 444 L C -1.136 175.766 176.870 0.055 0.000 1.005 444 L CA -0.267 54.601 54.840 0.047 0.000 0.828 444 L CB 1.239 43.323 42.059 0.043 0.000 1.227 444 L HN 0.480 nan 8.230 nan 0.000 0.415 445 I N 7.204 127.801 120.570 0.045 0.000 2.388 445 I HA 0.367 4.537 4.170 -0.001 0.000 0.281 445 I C -2.106 174.029 176.117 0.030 0.000 1.046 445 I CA -2.211 59.115 61.300 0.042 0.000 1.187 445 I CB 0.787 38.800 38.000 0.022 0.000 1.351 445 I HN 0.453 nan 8.210 nan 0.000 0.472 446 P HA -0.034 nan 4.420 nan 0.000 0.266 446 P C 0.146 177.459 177.300 0.021 0.000 1.180 446 P CA 0.474 63.590 63.100 0.028 0.000 0.765 446 P CB 0.428 32.146 31.700 0.031 0.000 0.806 447 S N 1.534 117.246 115.700 0.019 0.000 2.563 447 S HA 0.285 4.754 4.470 -0.001 0.000 0.284 447 S C 1.668 176.276 174.600 0.014 0.000 1.331 447 S CA 0.946 59.156 58.200 0.016 0.000 1.047 447 S CB -0.447 62.763 63.200 0.016 0.000 0.859 447 S HN 0.946 nan 8.310 nan 0.000 0.514 448 G N 1.298 110.105 108.800 0.012 0.000 2.212 448 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.266 448 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.266 448 G C 0.196 175.100 174.900 0.007 0.000 0.978 448 G CA -0.106 45.001 45.100 0.011 0.000 0.632 448 G HN 0.576 nan 8.290 nan 0.000 0.537 449 I N 1.198 121.770 120.570 0.004 0.000 2.692 449 I HA 0.295 4.465 4.170 -0.001 0.000 0.284 449 I C 0.967 177.070 176.117 -0.024 0.000 1.159 449 I CA -0.074 61.224 61.300 -0.004 0.000 1.423 449 I CB 0.640 38.637 38.000 -0.005 0.000 1.380 449 I HN 0.081 nan 8.210 nan 0.000 0.580 450 I N 7.368 127.921 120.570 -0.029 0.000 2.447 450 I HA 0.422 4.592 4.170 -0.001 0.000 0.287 450 I C -0.010 176.061 176.117 -0.076 0.000 1.023 450 I CA -0.290 60.983 61.300 -0.044 0.000 1.083 450 I CB 1.642 39.631 38.000 -0.018 0.000 1.245 450 I HN 0.389 nan 8.210 nan 0.000 0.434 451 I N 0.000 120.488 120.570 -0.137 0.000 2.984 451 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 451 I CA 0.000 61.181 61.300 -0.198 0.000 1.566 451 I CB 0.000 37.717 38.000 -0.472 0.000 1.214 451 I HN 0.000 nan 8.210 nan 0.000 0.494