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 2x71_1_A DATA FIRST_RESID 31 DATA SEQUENCE DDFAKLEEQF DAKLGIFALD TGTNRTVXTY RPDERFAFAS TIKALTVGVL DATA SEQUENCE LQQXXKSIED LNQRITYTRD DLVNYNPITE KHVDTGMTLK ELADASLRYS DATA SEQUENCE DNTAQNLILK QIGGPESLKK ELRKIGDEVT NPERFEPELN EVNPGETQDT DATA SEQUENCE STARALATSL QAFALEDKLP SEKRELLIDW MKRNTTGDAL IRAGVPEGWE DATA SEQUENCE VADKTGAGXS YGTRNDIAII WPXPKGDPVV LAVLSSRDKK DAKYDDKLIA DATA SEQUENCE EATKVVVKAL 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.243 176.300 -0.095 0.000 2.045 31 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 31 D CB 0.000 40.820 40.800 0.033 0.000 0.688 32 D N -0.221 120.043 120.400 -0.226 0.000 2.144 32 D HA -0.059 4.590 4.640 0.014 0.000 0.199 32 D C 1.725 177.828 176.300 -0.327 0.000 0.984 32 D CA 1.216 55.034 54.000 -0.305 0.000 0.834 32 D CB -0.046 40.494 40.800 -0.433 0.000 0.955 32 D HN 0.237 nan 8.370 nan 0.000 0.465 33 F N 1.800 121.565 119.950 -0.307 0.000 2.146 33 F HA -0.046 4.490 4.527 0.015 0.000 0.298 33 F C 2.655 178.197 175.800 -0.429 0.000 1.096 33 F CA 0.526 58.190 58.000 -0.560 0.000 1.275 33 F CB -1.028 37.197 39.000 -1.292 0.000 1.008 33 F HN -0.102 nan 8.300 nan 0.000 0.480 34 A N 0.165 122.928 122.820 -0.094 0.000 1.908 34 A HA -0.232 4.097 4.320 0.014 0.000 0.218 34 A C 2.271 179.905 177.584 0.082 0.000 1.181 34 A CA 1.836 53.939 52.037 0.110 0.000 0.627 34 A CB -0.698 18.402 19.000 0.167 0.000 0.818 34 A HN 0.346 nan 8.150 nan 0.000 0.445 35 K N -0.553 119.866 120.400 0.031 0.000 2.097 35 K HA -0.015 4.314 4.320 0.014 0.000 0.206 35 K C 1.869 178.515 176.600 0.076 0.000 1.049 35 K CA 1.228 57.535 56.287 0.033 0.000 0.933 35 K CB -0.347 32.150 32.500 -0.005 0.000 0.717 35 K HN 0.476 nan 8.250 nan 0.000 0.442 36 L N 1.038 122.324 121.223 0.104 0.000 2.046 36 L HA -0.194 4.155 4.340 0.014 0.000 0.208 36 L C 2.259 179.310 176.870 0.302 0.000 1.077 36 L CA 1.328 56.316 54.840 0.247 0.000 0.747 36 L CB -0.342 41.832 42.059 0.191 0.000 0.896 36 L HN 0.248 nan 8.230 nan 0.000 0.432 37 E N -0.023 120.300 120.200 0.204 0.000 2.085 37 E HA -0.250 4.109 4.350 0.014 0.000 0.194 37 E C 2.052 178.761 176.600 0.181 0.000 0.994 37 E CA 1.346 57.875 56.400 0.214 0.000 0.801 37 E CB -0.025 29.809 29.700 0.223 0.000 0.743 37 E HN 0.551 nan 8.360 nan 0.000 0.453 38 E N 0.425 120.704 120.200 0.131 0.000 2.072 38 E HA -0.218 4.141 4.350 0.014 0.000 0.191 38 E C 2.129 178.751 176.600 0.037 0.000 0.985 38 E CA 0.858 57.305 56.400 0.079 0.000 0.801 38 E CB 0.005 29.737 29.700 0.052 0.000 0.750 38 E HN 0.040 nan 8.360 nan 0.000 0.452 39 Q N 0.073 119.881 119.800 0.014 0.000 2.119 39 Q HA -0.107 4.242 4.340 0.014 0.000 0.201 39 Q C 1.039 176.847 176.000 -0.320 0.000 0.972 39 Q CA 1.517 57.211 55.803 -0.182 0.000 0.847 39 Q CB -0.020 28.557 28.738 -0.268 0.000 0.903 39 Q HN 0.240 nan 8.270 nan 0.000 0.433 40 F N 0.445 120.421 119.950 0.044 0.000 2.678 40 F HA 0.241 4.777 4.527 0.015 0.000 0.305 40 F C -0.096 175.742 175.800 0.063 0.000 1.090 40 F CA -0.191 57.840 58.000 0.052 0.000 1.272 40 F CB 0.486 39.522 39.000 0.059 0.000 1.060 40 F HN -0.056 nan 8.300 nan 0.000 0.576 41 D N 1.785 122.292 120.400 0.178 0.000 2.740 41 D HA -0.161 4.487 4.640 0.014 0.000 0.231 41 D C 0.041 176.444 176.300 0.173 0.000 1.194 41 D CA 0.886 54.971 54.000 0.143 0.000 0.673 41 D CB -0.516 40.340 40.800 0.093 0.000 0.995 41 D HN 0.326 nan 8.370 nan 0.000 0.411 42 A N 0.835 123.775 122.820 0.201 0.000 2.587 42 A HA 0.590 4.918 4.320 0.014 0.000 0.293 42 A C -0.352 177.357 177.584 0.208 0.000 1.087 42 A CA -0.861 51.296 52.037 0.201 0.000 0.692 42 A CB 1.912 21.034 19.000 0.203 0.000 1.291 42 A HN 0.107 nan 8.150 nan 0.000 0.407 43 K N 1.309 121.848 120.400 0.232 0.000 2.201 43 K HA 0.647 4.975 4.320 0.014 0.000 0.278 43 K C -1.313 175.506 176.600 0.365 0.000 1.027 43 K CA -0.232 56.225 56.287 0.284 0.000 0.909 43 K CB 0.532 33.165 32.500 0.222 0.000 1.062 43 K HN 0.614 nan 8.250 nan 0.000 0.465 44 L N 3.160 124.586 121.223 0.338 0.000 2.309 44 L HA 0.515 4.864 4.340 0.014 0.000 0.282 44 L C 0.216 177.216 176.870 0.218 0.000 1.036 44 L CA -0.739 54.214 54.840 0.190 0.000 0.806 44 L CB 1.920 44.060 42.059 0.135 0.000 1.220 44 L HN 0.876 nan 8.230 nan 0.000 0.429 45 G N 4.394 113.088 108.800 -0.176 0.000 2.574 45 G HA2 0.689 4.657 3.960 0.014 0.000 0.306 45 G HA3 0.689 4.657 3.960 0.014 0.000 0.306 45 G C -1.089 173.702 174.900 -0.182 0.000 1.334 45 G CA -0.235 44.791 45.100 -0.124 0.000 0.954 45 G HN 0.406 nan 8.290 nan 0.000 0.500 46 I N 1.835 122.343 120.570 -0.104 0.000 2.466 46 I HA 0.485 4.664 4.170 0.014 0.000 0.289 46 I C -1.307 174.817 176.117 0.012 0.000 1.026 46 I CA -0.784 60.426 61.300 -0.150 0.000 1.078 46 I CB 2.348 40.092 38.000 -0.428 0.000 1.249 46 I HN 0.435 nan 8.210 nan 0.000 0.429 47 F N 6.421 126.310 119.950 -0.101 0.000 2.579 47 F HA 0.816 5.352 4.527 0.015 0.000 0.325 47 F C -0.745 175.026 175.800 -0.047 0.000 1.162 47 F CA -0.421 57.544 58.000 -0.058 0.000 0.946 47 F CB 1.283 40.259 39.000 -0.040 0.000 1.211 47 F HN 0.450 nan 8.300 nan 0.000 0.447 48 A N 6.176 128.639 122.820 -0.595 0.000 2.343 48 A HA 0.783 5.111 4.320 0.014 0.000 0.316 48 A C -2.232 174.939 177.584 -0.689 0.000 1.104 48 A CA -0.658 51.115 52.037 -0.439 0.000 0.768 48 A CB 1.481 20.356 19.000 -0.207 0.000 1.213 48 A HN 0.817 nan 8.150 nan 0.000 0.456 49 L N 2.038 123.025 121.223 -0.393 0.000 2.349 49 L HA 0.488 4.836 4.340 0.014 0.000 0.278 49 L C -0.826 175.975 176.870 -0.115 0.000 0.996 49 L CA -0.290 54.404 54.840 -0.243 0.000 0.825 49 L CB 1.757 43.801 42.059 -0.025 0.000 1.243 49 L HN 0.677 nan 8.230 nan 0.000 0.412 50 D N 2.646 122.991 120.400 -0.091 0.000 2.338 50 D HA 0.053 4.701 4.640 0.014 0.000 0.255 50 D C 1.065 177.337 176.300 -0.046 0.000 1.237 50 D CA 0.416 54.380 54.000 -0.060 0.000 0.883 50 D CB 1.453 42.231 40.800 -0.037 0.000 1.087 50 D HN 0.770 nan 8.370 nan 0.000 0.485 51 T N 0.233 114.756 114.554 -0.053 0.000 3.072 51 T HA 0.024 4.383 4.350 0.014 0.000 0.266 51 T C 1.696 176.382 174.700 -0.023 0.000 1.127 51 T CA 0.626 62.707 62.100 -0.032 0.000 1.107 51 T CB 0.104 68.948 68.868 -0.040 0.000 0.910 51 T HN 0.321 nan 8.240 nan 0.000 0.513 52 G N 1.364 110.146 108.800 -0.029 0.000 2.551 52 G HA2 0.074 4.042 3.960 0.014 0.000 0.216 52 G HA3 0.074 4.042 3.960 0.014 0.000 0.216 52 G C 1.529 176.422 174.900 -0.013 0.000 1.137 52 G CA 1.036 46.124 45.100 -0.019 0.000 0.798 52 G HN 0.675 nan 8.290 nan 0.000 0.536 53 T N -4.269 110.276 114.554 -0.014 0.000 3.009 53 T HA 0.132 4.490 4.350 0.014 0.000 0.267 53 T C 1.067 175.764 174.700 -0.005 0.000 0.942 53 T CA 0.465 62.560 62.100 -0.008 0.000 0.883 53 T CB 0.104 68.967 68.868 -0.008 0.000 1.192 53 T HN 0.074 nan 8.240 nan 0.000 0.524 54 N N 1.458 120.155 118.700 -0.006 0.000 2.753 54 N HA -0.136 4.613 4.740 0.014 0.000 0.251 54 N C -0.487 175.019 175.510 -0.006 0.000 1.097 54 N CA 0.559 53.610 53.050 0.003 0.000 0.786 54 N CB -1.037 37.459 38.487 0.015 0.000 1.137 54 N HN 0.650 nan 8.380 nan 0.000 0.566 55 R N 0.775 121.263 120.500 -0.021 0.000 2.438 55 R HA 0.268 4.617 4.340 0.014 0.000 0.287 55 R C 0.827 177.079 176.300 -0.080 0.000 1.077 55 R CA 0.385 56.467 56.100 -0.031 0.000 1.034 55 R CB 0.620 30.908 30.300 -0.020 0.000 0.993 55 R HN 0.236 nan 8.270 nan 0.000 0.459 56 T N -1.416 113.078 114.554 -0.099 0.000 2.932 56 T HA 0.639 4.997 4.350 0.014 0.000 0.289 56 T C 0.077 174.685 174.700 -0.154 0.000 1.039 56 T CA -0.789 61.174 62.100 -0.228 0.000 1.024 56 T CB 1.763 70.466 68.868 -0.275 0.000 1.090 56 T HN 0.196 nan 8.240 nan 0.000 0.496 60 Y N 2.150 122.360 120.300 -0.149 0.000 2.275 60 Y HA 0.488 5.047 4.550 0.014 0.000 0.319 60 Y C 0.228 176.078 175.900 -0.083 0.000 1.204 60 Y CA -0.669 57.332 58.100 -0.165 0.000 1.136 60 Y CB 1.330 39.489 38.460 -0.502 0.000 1.228 60 Y HN 1.044 nan 8.280 nan 0.000 0.413 61 R N 4.428 124.701 120.500 -0.378 0.000 3.225 61 R HA -0.176 4.173 4.340 0.014 0.000 0.245 61 R C -2.254 174.052 176.300 0.010 0.000 0.928 61 R CA 0.691 56.685 56.100 -0.177 0.000 0.632 61 R CB -0.846 29.370 30.300 -0.140 0.000 1.038 61 R HN 0.493 nan 8.270 nan 0.000 0.461 62 P HA -0.110 nan 4.420 nan 0.000 0.226 62 P C 0.189 177.520 177.300 0.051 0.000 1.153 62 P CA 1.064 64.220 63.100 0.093 0.000 0.777 62 P CB 0.302 32.107 31.700 0.174 0.000 0.794 63 D N -0.896 119.518 120.400 0.024 0.000 2.469 63 D HA 0.089 4.737 4.640 0.014 0.000 0.215 63 D C 0.387 176.687 176.300 0.000 0.000 1.154 63 D CA -0.020 53.979 54.000 -0.000 0.000 0.832 63 D CB 0.755 41.540 40.800 -0.026 0.000 1.008 63 D HN 0.250 nan 8.370 nan 0.000 0.506 64 E N 1.495 121.711 120.200 0.026 0.000 2.338 64 E HA 0.181 4.540 4.350 0.014 0.000 0.272 64 E C 0.263 176.842 176.600 -0.035 0.000 1.029 64 E CA -0.111 56.260 56.400 -0.050 0.000 0.872 64 E CB 1.525 31.164 29.700 -0.102 0.000 1.015 64 E HN -0.055 nan 8.360 nan 0.000 0.417 65 R N 2.261 122.652 120.500 -0.181 0.000 2.490 65 R HA 0.326 4.675 4.340 0.014 0.000 0.280 65 R C -0.689 175.379 176.300 -0.387 0.000 1.077 65 R CA 0.105 56.120 56.100 -0.142 0.000 1.065 65 R CB 0.507 30.727 30.300 -0.132 0.000 1.003 65 R HN 0.287 nan 8.270 nan 0.000 0.470 66 F N 0.039 119.957 119.950 -0.054 0.000 2.588 66 F HA 0.364 4.899 4.527 0.014 0.000 0.310 66 F C 0.114 175.858 175.800 -0.093 0.000 1.082 66 F CA -1.052 56.912 58.000 -0.059 0.000 0.929 66 F CB 1.620 40.605 39.000 -0.024 0.000 1.254 66 F HN 0.521 nan 8.300 nan 0.000 0.455 67 A N 2.289 125.130 122.820 0.034 0.000 2.566 67 A HA 0.166 4.495 4.320 0.014 0.000 0.245 67 A C 0.755 178.333 177.584 -0.010 0.000 1.056 67 A CA -0.009 51.957 52.037 -0.119 0.000 0.757 67 A CB -0.551 18.404 19.000 -0.074 0.000 0.979 67 A HN 0.754 nan 8.150 nan 0.000 0.508 68 F N 2.288 122.271 119.950 0.054 0.000 2.407 68 F HA 0.360 4.895 4.527 0.013 0.000 0.299 68 F C 1.315 177.117 175.800 0.003 0.000 1.097 68 F CA -0.026 57.990 58.000 0.027 0.000 1.422 68 F CB -1.615 37.393 39.000 0.014 0.000 1.067 68 F HN 1.137 nan 8.300 nan 0.000 0.539 69 A N 0.752 123.765 122.820 0.321 0.000 5.684 69 A HA -0.339 3.990 4.320 0.014 0.000 0.306 69 A C 1.754 179.483 177.584 0.241 0.000 1.885 69 A CA 2.006 54.175 52.037 0.220 0.000 0.721 69 A CB -2.104 16.947 19.000 0.085 0.000 1.295 69 A HN 0.499 nan 8.150 nan 0.000 0.386 70 S N 0.426 116.186 115.700 0.101 0.000 2.603 70 S HA 0.019 4.498 4.470 0.014 0.000 0.229 70 S C 1.874 176.480 174.600 0.009 0.000 0.972 70 S CA 1.747 59.979 58.200 0.053 0.000 0.935 70 S CB -0.812 62.403 63.200 0.025 0.000 0.769 70 S HN 1.510 nan 8.310 nan 0.000 0.536 71 T N 0.459 115.023 114.554 0.017 0.000 2.803 71 T HA -0.075 4.284 4.350 0.014 0.000 0.269 71 T C 1.603 176.230 174.700 -0.122 0.000 1.052 71 T CA 0.714 62.794 62.100 -0.033 0.000 1.136 71 T CB -0.529 68.334 68.868 -0.008 0.000 0.864 71 T HN 0.293 nan 8.240 nan 0.000 0.467 72 I N 1.593 122.026 120.570 -0.229 0.000 2.530 72 I HA -0.103 4.076 4.170 0.014 0.000 0.257 72 I C 2.247 178.217 176.117 -0.244 0.000 1.179 72 I CA 1.028 62.069 61.300 -0.431 0.000 1.440 72 I CB -0.363 37.175 38.000 -0.770 0.000 1.087 72 I HN 0.233 nan 8.210 nan 0.000 0.440 73 K N 0.097 120.412 120.400 -0.142 0.000 2.103 73 K HA -0.155 4.173 4.320 0.014 0.000 0.207 73 K C 2.140 178.661 176.600 -0.132 0.000 1.048 73 K CA 1.430 57.646 56.287 -0.117 0.000 0.930 73 K CB -0.351 32.108 32.500 -0.069 0.000 0.716 73 K HN 0.446 nan 8.250 nan 0.000 0.444 74 A N 1.377 124.130 122.820 -0.110 0.000 1.898 74 A HA -0.089 4.239 4.320 0.014 0.000 0.216 74 A C 2.082 179.566 177.584 -0.166 0.000 1.181 74 A CA 1.102 53.086 52.037 -0.089 0.000 0.620 74 A CB -0.484 18.499 19.000 -0.028 0.000 0.819 74 A HN 0.141 nan 8.150 nan 0.000 0.442 75 L N -0.818 120.293 121.223 -0.187 0.000 2.156 75 L HA -0.095 4.254 4.340 0.014 0.000 0.208 75 L C 2.615 179.247 176.870 -0.397 0.000 1.095 75 L CA 1.496 56.180 54.840 -0.260 0.000 0.770 75 L CB -1.015 40.983 42.059 -0.102 0.000 0.914 75 L HN 0.310 nan 8.230 nan 0.000 0.439 76 T N -0.211 114.174 114.554 -0.282 0.000 2.777 76 T HA -0.127 4.232 4.350 0.014 0.000 0.266 76 T C 2.058 176.609 174.700 -0.248 0.000 1.040 76 T CA 1.157 63.112 62.100 -0.242 0.000 1.141 76 T CB -0.177 68.579 68.868 -0.188 0.000 0.868 76 T HN 0.054 nan 8.240 nan 0.000 0.444 77 V N 1.486 121.258 119.914 -0.236 0.000 2.427 77 V HA -0.071 4.058 4.120 0.014 0.000 0.248 77 V C 2.860 178.804 176.094 -0.250 0.000 1.051 77 V CA 1.794 63.982 62.300 -0.186 0.000 1.048 77 V CB -1.392 30.352 31.823 -0.132 0.000 0.666 77 V HN 0.593 nan 8.190 nan 0.000 0.456 78 G N 0.136 108.629 108.800 -0.512 0.000 2.476 78 G HA2 -0.244 3.725 3.960 0.014 0.000 0.218 78 G HA3 -0.244 3.725 3.960 0.014 0.000 0.218 78 G C 1.662 176.071 174.900 -0.817 0.000 1.164 78 G CA 1.433 45.928 45.100 -1.007 0.000 0.768 78 G HN 0.398 nan 8.290 nan 0.000 0.560 79 V N 0.686 120.195 119.914 -0.675 0.000 2.427 79 V HA -0.111 4.018 4.120 0.014 0.000 0.248 79 V C 2.681 178.716 176.094 -0.099 0.000 1.051 79 V CA 1.576 63.746 62.300 -0.215 0.000 1.048 79 V CB -0.424 31.328 31.823 -0.119 0.000 0.666 79 V HN 0.357 nan 8.190 nan 0.000 0.456 80 L N -0.371 120.781 121.223 -0.118 0.000 2.083 80 L HA -0.145 4.204 4.340 0.014 0.000 0.209 80 L C 2.161 179.028 176.870 -0.005 0.000 1.083 80 L CA 1.894 56.704 54.840 -0.049 0.000 0.752 80 L CB -0.367 41.658 42.059 -0.056 0.000 0.899 80 L HN 0.209 nan 8.230 nan 0.000 0.433 81 L N -1.149 120.071 121.223 -0.004 0.000 2.217 81 L HA -0.172 4.177 4.340 0.014 0.000 0.211 81 L C 2.579 179.483 176.870 0.057 0.000 1.107 81 L CA 0.911 55.780 54.840 0.049 0.000 0.783 81 L CB -0.523 41.581 42.059 0.074 0.000 0.919 81 L HN 0.393 nan 8.230 nan 0.000 0.442 82 Q N -0.276 119.562 119.800 0.062 0.000 2.170 82 Q HA -0.132 4.217 4.340 0.014 0.000 0.203 82 Q C 0.592 176.627 176.000 0.058 0.000 0.976 82 Q CA 1.027 56.883 55.803 0.088 0.000 0.858 82 Q CB 0.101 28.917 28.738 0.129 0.000 0.907 82 Q HN 0.608 nan 8.270 nan 0.000 0.433 87 S N 1.716 117.436 115.700 0.034 0.000 2.600 87 S HA 0.217 4.696 4.470 0.014 0.000 0.265 87 S C 1.604 176.227 174.600 0.038 0.000 1.325 87 S CA -0.608 57.611 58.200 0.031 0.000 1.002 87 S CB 0.437 63.652 63.200 0.024 0.000 0.921 87 S HN 0.436 nan 8.310 nan 0.000 0.554 88 I N 1.252 121.841 120.570 0.031 0.000 2.208 88 I HA -0.137 4.041 4.170 0.014 0.000 0.245 88 I C 2.561 178.700 176.117 0.038 0.000 1.097 88 I CA 1.534 62.854 61.300 0.034 0.000 1.363 88 I CB -1.825 36.183 38.000 0.013 0.000 1.051 88 I HN 0.804 nan 8.210 nan 0.000 0.413 89 E N 0.340 120.557 120.200 0.028 0.000 2.150 89 E HA -0.204 4.154 4.350 0.014 0.000 0.193 89 E C 1.636 178.254 176.600 0.031 0.000 0.985 89 E CA 0.863 57.279 56.400 0.027 0.000 0.814 89 E CB -0.008 29.704 29.700 0.019 0.000 0.752 89 E HN 0.444 nan 8.360 nan 0.000 0.466 90 D N 0.830 121.250 120.400 0.032 0.000 2.190 90 D HA -0.171 4.478 4.640 0.014 0.000 0.200 90 D C 1.848 178.172 176.300 0.040 0.000 0.992 90 D CA 0.852 54.872 54.000 0.033 0.000 0.854 90 D CB -0.154 40.665 40.800 0.032 0.000 0.936 90 D HN 0.217 nan 8.370 nan 0.000 0.462 91 L N 0.601 121.856 121.223 0.053 0.000 2.456 91 L HA -0.069 4.280 4.340 0.014 0.000 0.224 91 L C 1.475 178.381 176.870 0.060 0.000 1.148 91 L CA 0.468 55.349 54.840 0.069 0.000 0.825 91 L CB -0.324 41.805 42.059 0.117 0.000 0.937 91 L HN -0.026 nan 8.230 nan 0.000 0.450 92 N N -0.085 118.643 118.700 0.047 0.000 2.515 92 N HA -0.090 4.659 4.740 0.014 0.000 0.185 92 N C 0.795 176.323 175.510 0.031 0.000 1.109 92 N CA 0.291 53.364 53.050 0.038 0.000 0.903 92 N CB 0.003 38.510 38.487 0.032 0.000 0.969 92 N HN 0.434 nan 8.380 nan 0.000 0.450 93 Q N 1.722 121.540 119.800 0.031 0.000 2.255 93 Q HA -0.009 4.340 4.340 0.014 0.000 0.280 93 Q C -0.007 176.010 176.000 0.029 0.000 1.068 93 Q CA -0.054 55.765 55.803 0.027 0.000 0.911 93 Q CB 0.563 29.317 28.738 0.027 0.000 1.157 93 Q HN 0.133 nan 8.270 nan 0.000 0.380 94 R N 4.684 125.200 120.500 0.027 0.000 2.347 94 R HA 0.168 4.516 4.340 0.014 0.000 0.304 94 R C -0.551 175.776 176.300 0.045 0.000 1.072 94 R CA -0.339 55.781 56.100 0.032 0.000 0.980 94 R CB 0.451 30.764 30.300 0.023 0.000 0.986 94 R HN 0.524 nan 8.270 nan 0.000 0.448 95 I N 4.785 125.398 120.570 0.073 0.000 2.336 95 I HA 0.161 4.339 4.170 0.014 0.000 0.292 95 I C 0.557 176.773 176.117 0.164 0.000 0.991 95 I CA -0.378 60.986 61.300 0.107 0.000 1.227 95 I CB 1.214 39.278 38.000 0.106 0.000 1.366 95 I HN 0.720 nan 8.210 nan 0.000 0.466 96 T N 4.530 119.149 114.554 0.109 0.000 2.907 96 T HA 0.766 5.124 4.350 0.014 0.000 0.284 96 T C -0.627 174.156 174.700 0.138 0.000 1.004 96 T CA -0.440 61.680 62.100 0.034 0.000 1.063 96 T CB 1.636 70.487 68.868 -0.028 0.000 0.992 96 T HN 0.527 nan 8.240 nan 0.000 0.483 97 Y N -1.276 119.022 120.300 -0.004 0.000 2.670 97 Y HA 0.764 5.314 4.550 0.001 0.000 0.334 97 Y C -0.245 175.650 175.900 -0.008 0.000 1.185 97 Y CA -1.219 56.876 58.100 -0.009 0.000 1.053 97 Y CB 0.809 39.263 38.460 -0.010 0.000 1.298 97 Y HN 0.946 nan 8.280 nan 0.000 0.459 98 T N -2.100 112.526 114.554 0.121 0.000 2.883 98 T HA 0.458 4.817 4.350 0.014 0.000 0.284 98 T C 0.529 175.293 174.700 0.107 0.000 1.041 98 T CA -1.074 61.045 62.100 0.031 0.000 1.007 98 T CB 1.704 70.581 68.868 0.014 0.000 1.220 98 T HN 0.685 nan 8.240 nan 0.000 0.552 99 R N 0.329 120.859 120.500 0.050 0.000 2.193 99 R HA -0.049 4.300 4.340 0.014 0.000 0.229 99 R C 1.232 177.563 176.300 0.050 0.000 1.110 99 R CA 1.037 57.170 56.100 0.055 0.000 0.988 99 R CB -0.841 29.472 30.300 0.021 0.000 0.871 99 R HN 0.673 nan 8.270 nan 0.000 0.458 100 D N 0.519 120.944 120.400 0.041 0.000 2.178 100 D HA -0.096 4.553 4.640 0.014 0.000 0.202 100 D C 1.077 177.391 176.300 0.023 0.000 0.974 100 D CA 1.092 55.106 54.000 0.024 0.000 0.841 100 D CB -0.155 40.652 40.800 0.012 0.000 0.953 100 D HN 0.224 nan 8.370 nan 0.000 0.478 101 D N -0.621 119.810 120.400 0.052 0.000 2.264 101 D HA -0.049 4.600 4.640 0.014 0.000 0.208 101 D C 0.055 176.360 176.300 0.008 0.000 0.966 101 D CA 0.232 54.248 54.000 0.027 0.000 0.864 101 D CB 0.180 41.023 40.800 0.070 0.000 0.933 101 D HN 0.069 nan 8.370 nan 0.000 0.499 102 L N 1.036 122.284 121.223 0.042 0.000 2.455 102 L HA 0.090 4.438 4.340 0.014 0.000 0.272 102 L C 0.822 177.702 176.870 0.018 0.000 1.174 102 L CA -0.034 54.821 54.840 0.026 0.000 0.869 102 L CB 0.668 42.757 42.059 0.050 0.000 1.130 102 L HN -0.067 nan 8.230 nan 0.000 0.474 103 V N 2.034 121.959 119.914 0.019 0.000 6.113 103 V HA 0.505 4.633 4.120 0.014 0.000 0.273 103 V C 1.144 177.273 176.094 0.058 0.000 1.580 103 V CA 0.183 62.507 62.300 0.039 0.000 0.634 103 V CB 0.312 32.164 31.823 0.048 0.000 1.447 103 V HN 0.785 nan 8.190 nan 0.000 0.389 104 N N -1.081 117.674 118.700 0.091 0.000 2.424 104 N HA 0.022 4.771 4.740 0.014 0.000 0.178 104 N C -0.111 175.521 175.510 0.204 0.000 1.060 104 N CA 0.746 53.868 53.050 0.120 0.000 0.901 104 N CB 0.276 38.833 38.487 0.116 0.000 0.979 104 N HN 0.812 nan 8.380 nan 0.000 0.451 105 Y N 1.364 121.682 120.300 0.031 0.000 2.441 105 Y HA 0.341 4.899 4.550 0.014 0.000 0.345 105 Y C -1.414 174.502 175.900 0.027 0.000 1.129 105 Y CA -1.197 56.925 58.100 0.035 0.000 1.333 105 Y CB 0.202 38.691 38.460 0.048 0.000 1.104 105 Y HN 0.010 nan 8.280 nan 0.000 0.551 106 N N 6.844 125.408 118.700 -0.227 0.000 2.757 106 N HA 0.172 4.921 4.740 0.014 0.000 0.296 106 N C -2.544 172.818 175.510 -0.246 0.000 1.874 106 N CA -1.263 51.676 53.050 -0.185 0.000 0.885 106 N CB 1.180 39.617 38.487 -0.082 0.000 1.242 106 N HN 0.403 nan 8.380 nan 0.000 0.488 107 P HA -0.074 nan 4.420 nan 0.000 0.219 107 P C 1.220 178.376 177.300 -0.241 0.000 1.146 107 P CA 0.840 63.742 63.100 -0.330 0.000 0.808 107 P CB 0.612 32.091 31.700 -0.368 0.000 0.779 108 I N -0.202 120.242 120.570 -0.210 0.000 2.685 108 I HA -0.058 4.121 4.170 0.014 0.000 0.251 108 I C 2.519 178.685 176.117 0.082 0.000 1.102 108 I CA 1.816 63.050 61.300 -0.109 0.000 1.442 108 I CB -2.237 35.654 38.000 -0.182 0.000 1.194 108 I HN 0.054 nan 8.210 nan 0.000 0.448 109 T N 0.581 115.144 114.554 0.016 0.000 2.788 109 T HA -0.215 4.144 4.350 0.014 0.000 0.268 109 T C 1.562 176.387 174.700 0.209 0.000 1.044 109 T CA 1.501 63.656 62.100 0.093 0.000 1.139 109 T CB -0.780 67.981 68.868 -0.179 0.000 0.867 109 T HN 0.587 nan 8.240 nan 0.000 0.454 110 E N 1.482 121.725 120.200 0.071 0.000 2.267 110 E HA -0.183 4.176 4.350 0.014 0.000 0.197 110 E C 1.694 178.305 176.600 0.017 0.000 0.998 110 E CA 0.806 57.238 56.400 0.053 0.000 0.830 110 E CB -0.227 29.463 29.700 -0.016 0.000 0.751 110 E HN 0.384 nan 8.360 nan 0.000 0.491 111 K N 0.113 120.501 120.400 -0.020 0.000 2.404 111 K HA 0.068 4.397 4.320 0.014 0.000 0.194 111 K C 0.489 176.828 176.600 -0.435 0.000 1.023 111 K CA 0.266 56.422 56.287 -0.217 0.000 1.094 111 K CB 0.392 32.717 32.500 -0.293 0.000 0.841 111 K HN 0.412 nan 8.250 nan 0.000 0.523 112 H N -0.400 118.692 119.070 0.037 0.000 2.885 112 H HA 0.136 4.700 4.556 0.013 0.000 0.254 112 H C 1.551 176.807 175.328 -0.120 0.000 1.185 112 H CA -0.151 55.903 56.048 0.011 0.000 1.029 112 H CB 0.530 30.338 29.762 0.076 0.000 1.743 112 H HN -0.197 nan 8.280 nan 0.000 0.632 113 V N 1.101 120.967 119.914 -0.080 0.000 2.252 113 V HA -0.294 3.834 4.120 0.014 0.000 0.249 113 V C 1.835 177.743 176.094 -0.311 0.000 1.056 113 V CA 2.311 64.420 62.300 -0.318 0.000 1.022 113 V CB -0.125 31.625 31.823 -0.120 0.000 0.641 113 V HN 0.374 nan 8.190 nan 0.000 0.445 114 D N -1.011 119.291 120.400 -0.164 0.000 2.178 114 D HA -0.133 4.516 4.640 0.014 0.000 0.201 114 D C 2.152 178.384 176.300 -0.113 0.000 0.980 114 D CA 1.849 55.776 54.000 -0.123 0.000 0.842 114 D CB -0.179 40.572 40.800 -0.081 0.000 0.948 114 D HN 0.451 nan 8.370 nan 0.000 0.472 115 T N -1.352 113.146 114.554 -0.094 0.000 2.990 115 T HA 0.401 4.759 4.350 0.014 0.000 0.250 115 T C 0.748 175.416 174.700 -0.053 0.000 1.041 115 T CA 0.816 62.892 62.100 -0.040 0.000 1.010 115 T CB 0.032 68.922 68.868 0.035 0.000 1.003 115 T HN 0.355 nan 8.240 nan 0.000 0.499 116 G N 1.341 110.059 108.800 -0.137 0.000 2.855 116 G HA2 -0.151 3.818 3.960 0.014 0.000 0.352 116 G HA3 -0.151 3.818 3.960 0.014 0.000 0.352 116 G C -0.689 174.258 174.900 0.078 0.000 1.415 116 G CA -0.292 44.756 45.100 -0.087 0.000 0.871 116 G HN 0.501 nan 8.290 nan 0.000 0.543 117 M N 0.605 120.300 119.600 0.159 0.000 2.433 117 M HA 0.446 4.935 4.480 0.014 0.000 0.290 117 M C 0.671 176.998 176.300 0.044 0.000 1.173 117 M CA -0.354 54.983 55.300 0.063 0.000 0.905 117 M CB 2.647 35.284 32.600 0.062 0.000 1.692 117 M HN 1.145 nan 8.290 nan 0.000 0.462 118 T N -0.696 113.862 114.554 0.005 0.000 2.898 118 T HA 0.291 4.649 4.350 0.014 0.000 0.301 118 T C 1.167 175.870 174.700 0.004 0.000 1.049 118 T CA -0.601 61.508 62.100 0.015 0.000 1.095 118 T CB 0.715 69.596 68.868 0.021 0.000 0.976 118 T HN 0.669 nan 8.240 nan 0.000 0.539 119 L N 0.804 122.034 121.223 0.012 0.000 2.081 119 L HA -0.136 4.212 4.340 0.014 0.000 0.212 119 L C 3.006 179.864 176.870 -0.019 0.000 1.080 119 L CA 1.761 56.596 54.840 -0.007 0.000 0.754 119 L CB -0.523 41.543 42.059 0.012 0.000 0.893 119 L HN 0.862 nan 8.230 nan 0.000 0.433 120 K N 0.366 120.793 120.400 0.044 0.000 2.026 120 K HA -0.222 4.106 4.320 0.014 0.000 0.208 120 K C 1.901 178.517 176.600 0.027 0.000 1.048 120 K CA 1.708 58.072 56.287 0.127 0.000 0.929 120 K CB 0.003 32.624 32.500 0.201 0.000 0.713 120 K HN 0.347 nan 8.250 nan 0.000 0.439 121 E N 0.562 120.759 120.200 -0.004 0.000 2.110 121 E HA -0.185 4.174 4.350 0.014 0.000 0.193 121 E C 2.081 178.597 176.600 -0.140 0.000 0.988 121 E CA 1.096 57.459 56.400 -0.062 0.000 0.804 121 E CB -0.038 29.610 29.700 -0.088 0.000 0.745 121 E HN 0.295 nan 8.360 nan 0.000 0.458 122 L N 0.497 121.634 121.223 -0.144 0.000 2.027 122 L HA -0.166 4.183 4.340 0.014 0.000 0.206 122 L C 2.619 179.328 176.870 -0.269 0.000 1.074 122 L CA 0.980 55.714 54.840 -0.178 0.000 0.745 122 L CB -0.507 41.467 42.059 -0.141 0.000 0.898 122 L HN 0.149 nan 8.230 nan 0.000 0.433 123 A N -0.273 122.315 122.820 -0.387 0.000 1.883 123 A HA -0.311 4.018 4.320 0.014 0.000 0.217 123 A C 2.129 179.133 177.584 -0.966 0.000 1.186 123 A CA 2.178 53.791 52.037 -0.705 0.000 0.624 123 A CB -0.759 17.636 19.000 -1.007 0.000 0.822 123 A HN 0.508 nan 8.150 nan 0.000 0.444 124 D N -0.030 119.816 120.400 -0.923 0.000 2.092 124 D HA -0.147 4.502 4.640 0.014 0.000 0.193 124 D C 2.183 178.338 176.300 -0.241 0.000 0.994 124 D CA 1.738 55.337 54.000 -0.667 0.000 0.828 124 D CB -0.167 40.545 40.800 -0.147 0.000 0.963 124 D HN 0.329 nan 8.370 nan 0.000 0.450 125 A N 0.375 123.117 122.820 -0.130 0.000 1.908 125 A HA -0.169 4.160 4.320 0.014 0.000 0.218 125 A C 2.424 180.013 177.584 0.007 0.000 1.181 125 A CA 2.354 54.398 52.037 0.012 0.000 0.627 125 A CB -0.861 18.095 19.000 -0.073 0.000 0.818 125 A HN 0.344 nan 8.150 nan 0.000 0.445 126 S N -0.516 115.115 115.700 -0.115 0.000 2.348 126 S HA -0.092 4.387 4.470 0.014 0.000 0.221 126 S C 1.941 176.499 174.600 -0.070 0.000 1.033 126 S CA 1.541 59.687 58.200 -0.090 0.000 1.010 126 S CB -0.454 62.656 63.200 -0.151 0.000 0.891 126 S HN 0.483 nan 8.310 nan 0.000 0.442 127 L N 0.414 121.547 121.223 -0.150 0.000 2.109 127 L HA 0.065 4.413 4.340 0.014 0.000 0.207 127 L C 2.772 179.620 176.870 -0.037 0.000 1.086 127 L CA 1.053 55.839 54.840 -0.090 0.000 0.760 127 L CB -0.353 41.645 42.059 -0.103 0.000 0.910 127 L HN 0.247 nan 8.230 nan 0.000 0.437 128 R N -1.734 118.742 120.500 -0.041 0.000 2.223 128 R HA 0.041 4.390 4.340 0.014 0.000 0.198 128 R C 0.987 177.100 176.300 -0.312 0.000 0.984 128 R CA 0.600 56.621 56.100 -0.131 0.000 1.018 128 R CB 0.271 30.504 30.300 -0.111 0.000 0.945 128 R HN 0.304 nan 8.270 nan 0.000 0.479 129 Y N -0.775 119.540 120.300 0.026 0.000 2.527 129 Y HA 0.202 4.761 4.550 0.014 0.000 0.247 129 Y C 0.668 176.656 175.900 0.145 0.000 1.138 129 Y CA -0.327 57.813 58.100 0.067 0.000 1.228 129 Y CB 1.156 39.624 38.460 0.014 0.000 1.252 129 Y HN -0.145 nan 8.280 nan 0.000 0.531 130 S N 1.706 117.529 115.700 0.205 0.000 3.581 130 S HA -0.225 4.254 4.470 0.014 0.000 0.354 130 S C -0.182 174.584 174.600 0.277 0.000 1.059 130 S CA 0.564 58.884 58.200 0.200 0.000 1.060 130 S CB -1.268 62.043 63.200 0.185 0.000 0.908 130 S HN 0.548 nan 8.310 nan 0.000 0.475 131 D N 0.864 121.364 120.400 0.165 0.000 2.363 131 D HA 0.107 4.755 4.640 0.014 0.000 0.263 131 D C 1.272 177.611 176.300 0.064 0.000 1.258 131 D CA -0.088 53.956 54.000 0.074 0.000 0.907 131 D CB 0.361 41.151 40.800 -0.017 0.000 1.107 131 D HN 0.389 nan 8.370 nan 0.000 0.495 132 N N 2.049 120.815 118.700 0.110 0.000 2.216 132 N HA -0.110 4.639 4.740 0.014 0.000 0.183 132 N C 1.557 177.087 175.510 0.034 0.000 1.017 132 N CA 0.953 54.060 53.050 0.096 0.000 0.861 132 N CB -0.105 38.468 38.487 0.143 0.000 0.986 132 N HN 0.414 nan 8.380 nan 0.000 0.428 133 T N 0.782 115.323 114.554 -0.021 0.000 2.788 133 T HA -0.049 4.310 4.350 0.014 0.000 0.268 133 T C 1.912 176.525 174.700 -0.145 0.000 1.044 133 T CA 1.282 63.324 62.100 -0.096 0.000 1.139 133 T CB -0.292 68.474 68.868 -0.169 0.000 0.867 133 T HN 0.318 nan 8.240 nan 0.000 0.454 134 A N 1.382 124.116 122.820 -0.142 0.000 1.902 134 A HA -0.173 4.156 4.320 0.014 0.000 0.217 134 A C 2.268 179.795 177.584 -0.095 0.000 1.181 134 A CA 2.048 53.995 52.037 -0.150 0.000 0.623 134 A CB -0.784 18.132 19.000 -0.139 0.000 0.818 134 A HN 0.472 nan 8.150 nan 0.000 0.443 135 Q N 0.656 120.426 119.800 -0.049 0.000 2.061 135 Q HA -0.212 4.136 4.340 0.014 0.000 0.204 135 Q C 1.690 177.710 176.000 0.033 0.000 0.984 135 Q CA 2.410 58.199 55.803 -0.023 0.000 0.846 135 Q CB -0.472 28.267 28.738 0.001 0.000 0.902 135 Q HN 0.626 nan 8.270 nan 0.000 0.421 136 N N -0.153 118.606 118.700 0.098 0.000 2.149 136 N HA -0.124 4.624 4.740 0.014 0.000 0.188 136 N C 1.703 177.319 175.510 0.176 0.000 1.019 136 N CA 1.453 54.659 53.050 0.261 0.000 0.857 136 N CB -0.293 38.308 38.487 0.191 0.000 0.997 136 N HN 0.319 nan 8.380 nan 0.000 0.426 137 L N 0.382 121.618 121.223 0.022 0.000 2.027 137 L HA -0.044 4.304 4.340 0.014 0.000 0.206 137 L C 2.134 179.013 176.870 0.015 0.000 1.074 137 L CA 0.773 55.607 54.840 -0.009 0.000 0.745 137 L CB -0.368 41.630 42.059 -0.101 0.000 0.898 137 L HN 0.080 nan 8.230 nan 0.000 0.433 138 I N -0.376 120.184 120.570 -0.016 0.000 2.163 138 I HA -0.343 3.835 4.170 0.014 0.000 0.243 138 I C 2.553 178.668 176.117 -0.003 0.000 1.085 138 I CA 1.331 62.613 61.300 -0.029 0.000 1.347 138 I CB -0.284 37.669 38.000 -0.077 0.000 1.044 138 I HN 0.223 nan 8.210 nan 0.000 0.408 139 L N 0.653 121.886 121.223 0.016 0.000 2.021 139 L HA -0.306 4.042 4.340 0.014 0.000 0.215 139 L C 2.672 179.596 176.870 0.091 0.000 1.074 139 L CA 1.814 56.654 54.840 -0.000 0.000 0.760 139 L CB -0.413 41.587 42.059 -0.099 0.000 0.889 139 L HN 0.265 nan 8.230 nan 0.000 0.433 140 K N -0.916 119.608 120.400 0.206 0.000 2.063 140 K HA -0.224 4.105 4.320 0.014 0.000 0.208 140 K C 2.079 178.730 176.600 0.086 0.000 1.048 140 K CA 1.245 57.638 56.287 0.177 0.000 0.928 140 K CB -0.074 32.509 32.500 0.139 0.000 0.713 140 K HN 0.341 nan 8.250 nan 0.000 0.442 141 Q N 0.423 120.254 119.800 0.053 0.000 2.181 141 Q HA -0.155 4.193 4.340 0.014 0.000 0.205 141 Q C 2.012 178.025 176.000 0.021 0.000 0.980 141 Q CA 1.305 57.126 55.803 0.029 0.000 0.862 141 Q CB -0.117 28.629 28.738 0.013 0.000 0.905 141 Q HN 0.568 nan 8.270 nan 0.000 0.429 142 I N -4.750 115.828 120.570 0.012 0.000 3.883 142 I HA 0.371 4.550 4.170 0.014 0.000 0.326 142 I C 0.918 177.041 176.117 0.009 0.000 1.283 142 I CA 0.694 61.995 61.300 0.002 0.000 1.161 142 I CB 0.311 38.297 38.000 -0.024 0.000 1.012 142 I HN 0.121 nan 8.210 nan 0.000 0.421 143 G N 0.680 109.497 108.800 0.029 0.000 2.163 143 G HA2 0.089 4.057 3.960 0.014 0.000 0.213 143 G HA3 0.089 4.057 3.960 0.014 0.000 0.213 143 G C 0.670 175.596 174.900 0.044 0.000 0.991 143 G CA -0.286 44.837 45.100 0.039 0.000 0.653 143 G HN 1.502 nan 8.290 nan 0.000 0.518 144 G N -0.850 107.968 108.800 0.029 0.000 2.760 144 G HA2 0.156 4.124 3.960 0.014 0.000 0.246 144 G HA3 0.156 4.124 3.960 0.014 0.000 0.246 144 G C -0.943 173.866 174.900 -0.151 0.000 1.359 144 G CA 0.227 45.300 45.100 -0.044 0.000 0.861 144 G HN 0.581 nan 8.290 nan 0.000 0.541 145 P HA -0.007 nan 4.420 nan 0.000 0.216 145 P C 1.540 178.792 177.300 -0.080 0.000 1.150 145 P CA 1.831 64.811 63.100 -0.199 0.000 0.837 145 P CB 0.080 31.651 31.700 -0.215 0.000 0.786 146 E N -0.876 119.298 120.200 -0.043 0.000 2.106 146 E HA -0.102 4.257 4.350 0.014 0.000 0.192 146 E C 2.017 178.612 176.600 -0.008 0.000 0.984 146 E CA 1.320 57.714 56.400 -0.011 0.000 0.806 146 E CB -0.405 29.300 29.700 0.007 0.000 0.750 146 E HN 0.098 nan 8.360 nan 0.000 0.458 147 S N 0.324 116.017 115.700 -0.012 0.000 2.368 147 S HA -0.123 4.356 4.470 0.014 0.000 0.224 147 S C 1.768 176.362 174.600 -0.010 0.000 1.029 147 S CA 0.679 58.876 58.200 -0.005 0.000 0.988 147 S CB -0.277 62.923 63.200 0.001 0.000 0.838 147 S HN 0.201 nan 8.310 nan 0.000 0.462 148 L N 2.507 123.709 121.223 -0.035 0.000 1.990 148 L HA -0.121 4.228 4.340 0.014 0.000 0.213 148 L C 2.223 179.086 176.870 -0.013 0.000 1.072 148 L CA 1.930 56.746 54.840 -0.041 0.000 0.755 148 L CB -0.640 41.365 42.059 -0.091 0.000 0.889 148 L HN 0.135 nan 8.230 nan 0.000 0.432 149 K N -0.381 120.012 120.400 -0.011 0.000 2.044 149 K HA -0.261 4.068 4.320 0.014 0.000 0.210 149 K C 2.272 178.880 176.600 0.014 0.000 1.049 149 K CA 2.040 58.332 56.287 0.008 0.000 0.927 149 K CB -0.128 32.380 32.500 0.013 0.000 0.713 149 K HN 0.360 nan 8.250 nan 0.000 0.443 150 K N 0.178 120.585 120.400 0.011 0.000 2.097 150 K HA -0.122 4.207 4.320 0.014 0.000 0.206 150 K C 2.007 178.620 176.600 0.022 0.000 1.049 150 K CA 1.356 57.652 56.287 0.014 0.000 0.933 150 K CB 0.073 32.580 32.500 0.012 0.000 0.717 150 K HN 0.145 nan 8.250 nan 0.000 0.442 151 E N 0.819 121.039 120.200 0.033 0.000 2.106 151 E HA -0.148 4.210 4.350 0.014 0.000 0.192 151 E C 2.061 178.707 176.600 0.077 0.000 0.984 151 E CA 0.920 57.356 56.400 0.061 0.000 0.806 151 E CB -0.172 29.576 29.700 0.081 0.000 0.750 151 E HN 0.316 nan 8.360 nan 0.000 0.458 152 L N 0.633 121.900 121.223 0.072 0.000 2.056 152 L HA -0.133 4.216 4.340 0.014 0.000 0.207 152 L C 2.537 179.413 176.870 0.010 0.000 1.078 152 L CA 0.895 55.770 54.840 0.058 0.000 0.749 152 L CB -0.374 41.716 42.059 0.052 0.000 0.901 152 L HN 0.001 nan 8.230 nan 0.000 0.433 153 R N 0.763 121.268 120.500 0.009 0.000 2.091 153 R HA -0.152 4.197 4.340 0.014 0.000 0.238 153 R C 2.149 178.441 176.300 -0.012 0.000 1.136 153 R CA 1.266 57.364 56.100 -0.004 0.000 0.959 153 R CB -0.574 29.726 30.300 0.001 0.000 0.856 153 R HN 0.425 nan 8.270 nan 0.000 0.437 154 K N 0.744 121.141 120.400 -0.005 0.000 2.152 154 K HA -0.110 4.219 4.320 0.014 0.000 0.206 154 K C 2.010 178.590 176.600 -0.034 0.000 1.048 154 K CA 1.467 57.748 56.287 -0.011 0.000 0.933 154 K CB -0.236 32.266 32.500 0.004 0.000 0.721 154 K HN 0.345 nan 8.250 nan 0.000 0.447 155 I N -3.605 116.932 120.570 -0.054 0.000 3.793 155 I HA 0.241 4.420 4.170 0.014 0.000 0.315 155 I C 0.830 176.885 176.117 -0.104 0.000 1.275 155 I CA 0.473 61.707 61.300 -0.111 0.000 1.214 155 I CB 0.418 38.285 38.000 -0.223 0.000 1.018 155 I HN 0.166 nan 8.210 nan 0.000 0.439 156 G N 1.241 110.000 108.800 -0.069 0.000 2.163 156 G HA2 -0.256 3.713 3.960 0.014 0.000 0.213 156 G HA3 -0.256 3.713 3.960 0.014 0.000 0.213 156 G C -0.197 174.667 174.900 -0.060 0.000 0.991 156 G CA 0.141 45.204 45.100 -0.062 0.000 0.653 156 G HN 0.538 nan 8.290 nan 0.000 0.518 157 D N 0.568 120.935 120.400 -0.055 0.000 2.365 157 D HA 0.493 5.141 4.640 0.014 0.000 0.237 157 D C 0.938 177.224 176.300 -0.023 0.000 1.190 157 D CA -0.330 53.645 54.000 -0.043 0.000 0.867 157 D CB 0.919 41.700 40.800 -0.031 0.000 1.050 157 D HN 0.087 nan 8.370 nan 0.000 0.491 158 E N 2.435 122.619 120.200 -0.026 0.000 2.481 158 E HA 0.105 4.464 4.350 0.014 0.000 0.198 158 E C 1.093 177.688 176.600 -0.009 0.000 1.027 158 E CA 0.094 56.483 56.400 -0.018 0.000 0.900 158 E CB 0.797 30.482 29.700 -0.025 0.000 0.993 158 E HN 0.329 nan 8.360 nan 0.000 0.482 159 V N -0.582 119.330 119.914 -0.003 0.000 2.854 159 V HA 0.061 4.190 4.120 0.014 0.000 0.236 159 V C 0.684 176.806 176.094 0.046 0.000 1.157 159 V CA 0.606 62.911 62.300 0.009 0.000 1.187 159 V CB 0.256 32.076 31.823 -0.005 0.000 0.949 159 V HN 0.031 nan 8.190 nan 0.000 0.488 160 T N 2.834 117.426 114.554 0.064 0.000 2.871 160 T HA -0.002 4.357 4.350 0.014 0.000 0.296 160 T C 0.298 175.087 174.700 0.149 0.000 0.998 160 T CA 0.663 62.845 62.100 0.137 0.000 1.162 160 T CB -0.340 68.573 68.868 0.076 0.000 0.947 160 T HN 0.433 nan 8.240 nan 0.000 0.536 161 N N 4.330 123.177 118.700 0.246 0.000 2.844 161 N HA 0.222 4.971 4.740 0.014 0.000 0.268 161 N C -2.886 172.761 175.510 0.229 0.000 1.574 161 N CA -1.873 51.274 53.050 0.161 0.000 0.838 161 N CB 0.871 39.395 38.487 0.063 0.000 1.177 161 N HN 0.270 nan 8.380 nan 0.000 0.495 162 P HA 0.183 nan 4.420 nan 0.000 0.276 162 P C -0.285 177.070 177.300 0.092 0.000 1.235 162 P CA 0.211 63.472 63.100 0.268 0.000 0.772 162 P CB 1.410 33.175 31.700 0.109 0.000 0.871 163 E N 1.591 121.829 120.200 0.064 0.000 2.467 163 E HA 0.145 4.504 4.350 0.014 0.000 0.213 163 E C 0.380 176.977 176.600 -0.006 0.000 0.823 163 E CA 0.028 56.437 56.400 0.015 0.000 1.233 163 E CB 0.633 30.342 29.700 0.014 0.000 1.233 163 E HN 0.384 nan 8.360 nan 0.000 0.585 164 R N -0.115 120.381 120.500 -0.007 0.000 2.888 164 R HA 0.472 4.821 4.340 0.014 0.000 0.266 164 R C -0.882 175.379 176.300 -0.064 0.000 1.020 164 R CA -0.719 55.395 56.100 0.023 0.000 0.963 164 R CB 1.454 31.801 30.300 0.077 0.000 1.197 164 R HN -0.161 nan 8.270 nan 0.000 0.481 165 F N 0.666 120.646 119.950 0.050 0.000 2.362 165 F HA 0.193 4.729 4.527 0.015 0.000 0.311 165 F C 1.173 177.004 175.800 0.051 0.000 1.161 165 F CA -0.271 57.755 58.000 0.044 0.000 1.085 165 F CB 0.611 39.626 39.000 0.025 0.000 1.311 165 F HN 0.143 nan 8.300 nan 0.000 0.524 166 E N 2.156 122.510 120.200 0.257 0.000 2.343 166 E HA 0.128 4.487 4.350 0.014 0.000 0.269 166 E C -1.887 174.802 176.600 0.148 0.000 1.047 166 E CA -1.478 55.022 56.400 0.166 0.000 0.874 166 E CB 0.830 30.612 29.700 0.137 0.000 1.033 166 E HN 0.236 nan 8.360 nan 0.000 0.409 167 P HA 0.015 nan 4.420 nan 0.000 0.261 167 P C 0.501 177.854 177.300 0.087 0.000 1.268 167 P CA 0.342 63.502 63.100 0.099 0.000 0.833 167 P CB 0.415 32.166 31.700 0.085 0.000 1.231 168 E N 0.989 121.246 120.200 0.094 0.000 2.478 168 E HA -0.081 4.278 4.350 0.014 0.000 0.198 168 E C 1.697 178.334 176.600 0.062 0.000 1.046 168 E CA 0.559 57.004 56.400 0.075 0.000 0.870 168 E CB -0.950 28.796 29.700 0.077 0.000 0.818 168 E HN 0.296 nan 8.360 nan 0.000 0.527 169 L N -0.442 120.826 121.223 0.075 0.000 2.456 169 L HA 0.043 4.391 4.340 0.014 0.000 0.224 169 L C 1.468 178.335 176.870 -0.005 0.000 1.148 169 L CA 1.308 56.173 54.840 0.040 0.000 0.825 169 L CB -0.749 41.375 42.059 0.109 0.000 0.937 169 L HN -0.144 nan 8.230 nan 0.000 0.450 170 N N 0.821 119.540 118.700 0.031 0.000 2.446 170 N HA -0.069 4.680 4.740 0.014 0.000 0.179 170 N C 0.163 175.692 175.510 0.032 0.000 1.054 170 N CA 0.494 53.561 53.050 0.028 0.000 0.905 170 N CB -0.104 38.413 38.487 0.050 0.000 0.973 170 N HN 0.652 nan 8.380 nan 0.000 0.448 171 E N 1.472 121.690 120.200 0.029 0.000 2.053 171 E HA 0.115 4.474 4.350 0.014 0.000 0.297 171 E C -0.722 175.893 176.600 0.025 0.000 1.173 171 E CA -0.019 56.405 56.400 0.040 0.000 1.219 171 E CB 0.211 29.932 29.700 0.036 0.000 1.103 171 E HN -0.063 nan 8.360 nan 0.000 0.476 172 V N 2.747 122.684 119.914 0.038 0.000 2.448 172 V HA 0.221 4.350 4.120 0.014 0.000 0.295 172 V C 0.015 176.116 176.094 0.012 0.000 1.025 172 V CA -1.176 61.115 62.300 -0.015 0.000 0.859 172 V CB 1.626 33.394 31.823 -0.090 0.000 0.988 172 V HN 0.417 nan 8.190 nan 0.000 0.431 173 N N 4.460 123.132 118.700 -0.047 0.000 2.492 173 N HA 0.508 5.257 4.740 0.014 0.000 0.289 173 N C -2.739 172.591 175.510 -0.300 0.000 1.133 173 N CA -1.832 51.132 53.050 -0.143 0.000 0.961 173 N CB 1.310 39.787 38.487 -0.016 0.000 1.186 173 N HN 0.325 nan 8.380 nan 0.000 0.493 174 P HA 0.076 nan 4.420 nan 0.000 0.264 174 P C 0.896 178.063 177.300 -0.222 0.000 1.183 174 P CA 0.751 63.626 63.100 -0.375 0.000 0.763 174 P CB 0.391 31.861 31.700 -0.384 0.000 0.807 175 G N 1.631 110.314 108.800 -0.196 0.000 2.284 175 G HA2 -0.216 3.753 3.960 0.014 0.000 0.230 175 G HA3 -0.216 3.753 3.960 0.014 0.000 0.230 175 G C 0.063 174.890 174.900 -0.122 0.000 1.021 175 G CA -0.315 44.701 45.100 -0.140 0.000 0.619 175 G HN 0.565 nan 8.290 nan 0.000 0.510 176 E N 0.787 120.909 120.200 -0.129 0.000 2.366 176 E HA 0.435 4.794 4.350 0.014 0.000 0.266 176 E C 1.463 177.995 176.600 -0.115 0.000 1.051 176 E CA 0.456 56.792 56.400 -0.106 0.000 0.884 176 E CB 0.847 30.489 29.700 -0.097 0.000 1.006 176 E HN 0.426 nan 8.360 nan 0.000 0.417 177 T N -1.145 113.354 114.554 -0.092 0.000 3.001 177 T HA -0.062 4.296 4.350 0.014 0.000 0.251 177 T C 0.641 175.284 174.700 -0.095 0.000 1.040 177 T CA -0.457 61.590 62.100 -0.088 0.000 0.985 177 T CB 0.112 68.945 68.868 -0.059 0.000 1.011 177 T HN 0.509 nan 8.240 nan 0.000 0.509 178 Q N 2.147 121.891 119.800 -0.094 0.000 2.263 178 Q HA 0.057 4.406 4.340 0.014 0.000 0.289 178 Q C -0.752 175.125 176.000 -0.205 0.000 1.061 178 Q CA 0.313 56.057 55.803 -0.099 0.000 0.927 178 Q CB -0.159 28.537 28.738 -0.069 0.000 1.154 178 Q HN 0.346 nan 8.270 nan 0.000 0.378 179 D N 1.248 121.497 120.400 -0.252 0.000 2.772 179 D HA -0.151 4.498 4.640 0.014 0.000 0.233 179 D C -0.497 175.076 176.300 -1.212 0.000 1.143 179 D CA 1.643 55.193 54.000 -0.750 0.000 0.700 179 D CB -1.544 38.936 40.800 -0.534 0.000 1.076 179 D HN 0.859 nan 8.370 nan 0.000 0.430 180 T N -4.130 110.081 114.554 -0.571 0.000 2.930 180 T HA 0.729 5.088 4.350 0.014 0.000 0.290 180 T C -0.049 174.706 174.700 0.092 0.000 1.052 180 T CA -0.510 61.414 62.100 -0.293 0.000 1.017 180 T CB 3.295 72.076 68.868 -0.145 0.000 1.137 180 T HN 0.033 nan 8.240 nan 0.000 0.511 181 S N -0.492 115.331 115.700 0.206 0.000 2.880 181 S HA 0.857 5.335 4.470 0.014 0.000 0.308 181 S C -0.771 173.927 174.600 0.163 0.000 1.195 181 S CA -0.271 58.054 58.200 0.209 0.000 0.866 181 S CB 1.211 64.575 63.200 0.273 0.000 1.254 181 S HN 1.339 nan 8.310 nan 0.000 0.571 182 T N -1.005 113.620 114.554 0.119 0.000 2.926 182 T HA 0.770 5.129 4.350 0.014 0.000 0.289 182 T C 1.192 175.940 174.700 0.081 0.000 1.054 182 T CA -0.099 62.077 62.100 0.126 0.000 1.015 182 T CB 1.016 69.914 68.868 0.051 0.000 1.167 182 T HN 0.824 nan 8.240 nan 0.000 0.526 183 A N 0.481 123.347 122.820 0.077 0.000 1.908 183 A HA -0.057 4.271 4.320 0.014 0.000 0.218 183 A C 2.428 180.016 177.584 0.006 0.000 1.181 183 A CA 1.680 53.741 52.037 0.040 0.000 0.627 183 A CB -0.877 18.156 19.000 0.055 0.000 0.818 183 A HN 0.900 nan 8.150 nan 0.000 0.445 184 R N -0.586 119.841 120.500 -0.121 0.000 2.073 184 R HA -0.101 4.248 4.340 0.014 0.000 0.234 184 R C 2.370 178.450 176.300 -0.366 0.000 1.134 184 R CA 1.431 57.219 56.100 -0.519 0.000 0.952 184 R CB -0.377 29.599 30.300 -0.540 0.000 0.850 184 R HN 0.462 nan 8.270 nan 0.000 0.433 185 A N 0.848 123.560 122.820 -0.179 0.000 1.898 185 A HA -0.092 4.237 4.320 0.014 0.000 0.216 185 A C 2.195 179.741 177.584 -0.063 0.000 1.181 185 A CA 0.959 52.929 52.037 -0.112 0.000 0.620 185 A CB -0.439 18.531 19.000 -0.049 0.000 0.819 185 A HN 0.309 nan 8.150 nan 0.000 0.442 186 L N -0.825 120.383 121.223 -0.025 0.000 2.056 186 L HA -0.174 4.174 4.340 0.014 0.000 0.207 186 L C 3.137 180.010 176.870 0.006 0.000 1.078 186 L CA 1.025 55.865 54.840 0.001 0.000 0.749 186 L CB -0.563 41.509 42.059 0.021 0.000 0.901 186 L HN 0.443 nan 8.230 nan 0.000 0.433 187 A N -0.276 122.552 122.820 0.015 0.000 1.883 187 A HA -0.221 4.108 4.320 0.014 0.000 0.217 187 A C 2.352 179.952 177.584 0.027 0.000 1.186 187 A CA 2.483 54.559 52.037 0.065 0.000 0.624 187 A CB -0.992 18.148 19.000 0.233 0.000 0.822 187 A HN 0.402 nan 8.150 nan 0.000 0.444 188 T N -0.101 114.421 114.554 -0.053 0.000 2.708 188 T HA -0.102 4.257 4.350 0.014 0.000 0.266 188 T C 2.258 176.917 174.700 -0.070 0.000 1.037 188 T CA 1.698 63.752 62.100 -0.076 0.000 1.146 188 T CB -0.331 68.446 68.868 -0.152 0.000 0.865 188 T HN 0.458 nan 8.240 nan 0.000 0.435 189 S N 1.219 116.887 115.700 -0.054 0.000 2.368 189 S HA -0.007 4.472 4.470 0.014 0.000 0.224 189 S C 1.941 176.579 174.600 0.064 0.000 1.029 189 S CA 0.590 58.765 58.200 -0.042 0.000 0.988 189 S CB -0.464 62.754 63.200 0.031 0.000 0.838 189 S HN 0.271 nan 8.310 nan 0.000 0.462 190 L N 2.113 123.397 121.223 0.101 0.000 2.012 190 L HA -0.133 4.215 4.340 0.014 0.000 0.210 190 L C 2.441 179.372 176.870 0.101 0.000 1.073 190 L CA 1.956 56.883 54.840 0.145 0.000 0.748 190 L CB -0.894 41.215 42.059 0.082 0.000 0.891 190 L HN 0.321 nan 8.230 nan 0.000 0.431 191 Q N -0.699 119.121 119.800 0.033 0.000 2.077 191 Q HA -0.286 4.063 4.340 0.014 0.000 0.206 191 Q C 2.112 178.099 176.000 -0.021 0.000 0.989 191 Q CA 2.217 58.024 55.803 0.006 0.000 0.853 191 Q CB -0.283 28.454 28.738 -0.001 0.000 0.907 191 Q HN 0.673 nan 8.270 nan 0.000 0.418 192 A N 0.174 122.931 122.820 -0.105 0.000 1.873 192 A HA -0.205 4.124 4.320 0.014 0.000 0.218 192 A C 1.734 179.175 177.584 -0.238 0.000 1.193 192 A CA 1.752 53.643 52.037 -0.243 0.000 0.629 192 A CB -1.005 17.726 19.000 -0.448 0.000 0.826 192 A HN 0.495 nan 8.150 nan 0.000 0.447 193 F N -0.462 119.495 119.950 0.012 0.000 2.234 193 F HA 0.118 4.655 4.527 0.017 0.000 0.296 193 F C 2.712 178.536 175.800 0.041 0.000 1.089 193 F CA 0.878 58.892 58.000 0.024 0.000 1.343 193 F CB -0.488 38.526 39.000 0.024 0.000 1.040 193 F HN 0.256 nan 8.300 nan 0.000 0.498 194 A N -0.846 122.110 122.820 0.226 0.000 1.984 194 A HA 0.188 4.516 4.320 0.014 0.000 0.214 194 A C 1.900 179.571 177.584 0.144 0.000 1.173 194 A CA 0.904 53.050 52.037 0.183 0.000 0.673 194 A CB -0.409 18.697 19.000 0.176 0.000 0.830 194 A HN 0.371 nan 8.150 nan 0.000 0.453 195 L N -1.278 120.001 121.223 0.093 0.000 2.717 195 L HA 0.228 4.576 4.340 0.014 0.000 0.239 195 L C 0.483 177.379 176.870 0.042 0.000 1.086 195 L CA -0.065 54.820 54.840 0.074 0.000 0.897 195 L CB 0.138 42.221 42.059 0.041 0.000 1.214 195 L HN 0.186 nan 8.230 nan 0.000 0.508 196 E N 0.516 120.725 120.200 0.016 0.000 2.518 196 E HA 0.096 4.455 4.350 0.014 0.000 0.248 196 E C -0.321 176.277 176.600 -0.003 0.000 1.028 196 E CA -0.254 56.141 56.400 -0.008 0.000 0.922 196 E CB 0.657 30.329 29.700 -0.047 0.000 1.299 196 E HN 0.032 nan 8.360 nan 0.000 0.457 197 D N -0.176 120.215 120.400 -0.016 0.000 2.323 197 D HA -0.022 4.627 4.640 0.014 0.000 0.239 197 D C 0.760 177.054 176.300 -0.010 0.000 1.129 197 D CA 0.183 54.179 54.000 -0.005 0.000 0.865 197 D CB 0.079 40.875 40.800 -0.007 0.000 0.913 197 D HN 0.011 nan 8.370 nan 0.000 0.517 198 K N -0.251 120.126 120.400 -0.038 0.000 2.211 198 K HA 0.181 4.510 4.320 0.014 0.000 0.203 198 K C 0.555 177.204 176.600 0.082 0.000 1.050 198 K CA 0.642 56.903 56.287 -0.043 0.000 0.945 198 K CB 0.123 32.469 32.500 -0.256 0.000 0.732 198 K HN 0.283 nan 8.250 nan 0.000 0.451 199 L N 0.946 122.232 121.223 0.105 0.000 2.354 199 L HA 0.424 4.773 4.340 0.014 0.000 0.264 199 L C -2.407 174.504 176.870 0.069 0.000 1.008 199 L CA -2.584 52.327 54.840 0.118 0.000 0.819 199 L CB 2.215 44.372 42.059 0.164 0.000 1.339 199 L HN -0.107 nan 8.230 nan 0.000 0.420 200 P HA 0.106 nan 4.420 nan 0.000 0.276 200 P C 0.434 177.751 177.300 0.028 0.000 1.244 200 P CA -0.448 62.672 63.100 0.033 0.000 0.801 200 P CB 1.107 32.822 31.700 0.025 0.000 1.006 201 S N 1.034 116.745 115.700 0.017 0.000 2.380 201 S HA -0.270 4.209 4.470 0.014 0.000 0.229 201 S C 1.569 176.166 174.600 -0.005 0.000 1.043 201 S CA 1.650 59.856 58.200 0.011 0.000 1.038 201 S CB -1.280 61.921 63.200 0.002 0.000 0.872 201 S HN 0.534 nan 8.310 nan 0.000 0.456 202 E N 1.319 121.510 120.200 -0.014 0.000 2.153 202 E HA -0.073 4.286 4.350 0.014 0.000 0.194 202 E C 2.240 178.812 176.600 -0.047 0.000 0.988 202 E CA 1.129 57.507 56.400 -0.037 0.000 0.811 202 E CB -0.085 29.595 29.700 -0.034 0.000 0.746 202 E HN 0.622 nan 8.360 nan 0.000 0.466 203 K N 0.229 120.620 120.400 -0.015 0.000 2.116 203 K HA 0.004 4.333 4.320 0.014 0.000 0.203 203 K C 2.167 178.774 176.600 0.012 0.000 1.052 203 K CA 0.397 56.682 56.287 -0.004 0.000 0.952 203 K CB 0.027 32.549 32.500 0.037 0.000 0.729 203 K HN -0.034 nan 8.250 nan 0.000 0.446 204 R N 1.003 121.525 120.500 0.036 0.000 2.083 204 R HA -0.129 4.219 4.340 0.014 0.000 0.237 204 R C 2.085 178.401 176.300 0.027 0.000 1.137 204 R CA 1.269 57.407 56.100 0.064 0.000 0.951 204 R CB -0.020 30.324 30.300 0.073 0.000 0.851 204 R HN 0.139 nan 8.270 nan 0.000 0.434 205 E N 0.720 120.905 120.200 -0.026 0.000 2.106 205 E HA -0.152 4.206 4.350 0.014 0.000 0.192 205 E C 2.076 178.582 176.600 -0.157 0.000 0.984 205 E CA 0.752 57.106 56.400 -0.077 0.000 0.806 205 E CB -0.198 29.446 29.700 -0.093 0.000 0.750 205 E HN 0.338 nan 8.360 nan 0.000 0.458 206 L N 0.283 121.369 121.223 -0.227 0.000 2.012 206 L HA -0.221 4.128 4.340 0.014 0.000 0.210 206 L C 2.551 179.147 176.870 -0.457 0.000 1.073 206 L CA 0.946 55.487 54.840 -0.498 0.000 0.748 206 L CB -0.384 41.335 42.059 -0.566 0.000 0.891 206 L HN 0.195 nan 8.230 nan 0.000 0.431 207 L N 0.081 121.246 121.223 -0.096 0.000 2.012 207 L HA -0.239 4.109 4.340 0.014 0.000 0.210 207 L C 2.289 179.255 176.870 0.161 0.000 1.073 207 L CA 1.802 56.744 54.840 0.170 0.000 0.748 207 L CB -0.399 41.762 42.059 0.171 0.000 0.891 207 L HN 0.108 nan 8.230 nan 0.000 0.431 208 I N -0.352 120.273 120.570 0.093 0.000 2.179 208 I HA -0.308 3.871 4.170 0.014 0.000 0.242 208 I C 2.245 178.403 176.117 0.068 0.000 1.088 208 I CA 1.815 63.195 61.300 0.132 0.000 1.357 208 I CB -0.461 37.619 38.000 0.133 0.000 1.051 208 I HN 0.405 nan 8.210 nan 0.000 0.409 209 D N 0.217 120.584 120.400 -0.055 0.000 2.123 209 D HA -0.244 4.405 4.640 0.014 0.000 0.196 209 D C 2.087 178.396 176.300 0.015 0.000 0.992 209 D CA 1.419 55.364 54.000 -0.092 0.000 0.833 209 D CB -0.049 40.620 40.800 -0.218 0.000 0.954 209 D HN 0.245 nan 8.370 nan 0.000 0.455 210 W N 0.388 121.696 121.300 0.015 0.000 2.338 210 W HA -0.092 4.578 4.660 0.016 0.000 0.304 210 W C 2.319 178.847 176.519 0.015 0.000 1.212 210 W CA 0.667 58.020 57.345 0.013 0.000 1.264 210 W CB -0.922 28.544 29.460 0.011 0.000 1.142 210 W HN 0.223 nan 8.180 nan 0.000 0.512 211 M N -0.200 119.558 119.600 0.264 0.000 2.200 211 M HA -0.144 4.345 4.480 0.014 0.000 0.265 211 M C 1.994 178.380 176.300 0.143 0.000 1.066 211 M CA 1.384 56.791 55.300 0.178 0.000 1.127 211 M CB -0.571 32.135 32.600 0.176 0.000 1.379 211 M HN -0.162 nan 8.290 nan 0.000 0.420 212 K N 0.227 120.710 120.400 0.139 0.000 2.152 212 K HA -0.124 4.204 4.320 0.014 0.000 0.206 212 K C 1.513 178.157 176.600 0.074 0.000 1.048 212 K CA 1.115 57.466 56.287 0.107 0.000 0.933 212 K CB -0.053 32.477 32.500 0.049 0.000 0.721 212 K HN 0.342 nan 8.250 nan 0.000 0.447 213 R N 0.884 121.430 120.500 0.077 0.000 2.388 213 R HA 0.067 4.416 4.340 0.014 0.000 0.247 213 R C 0.017 176.328 176.300 0.019 0.000 0.931 213 R CA -0.351 55.782 56.100 0.055 0.000 1.082 213 R CB -0.103 30.246 30.300 0.081 0.000 1.135 213 R HN 0.100 nan 8.270 nan 0.000 0.525 214 N N 1.565 120.277 118.700 0.019 0.000 2.356 214 N HA -0.102 4.647 4.740 0.014 0.000 0.252 214 N C 1.132 176.585 175.510 -0.095 0.000 1.241 214 N CA 0.696 53.719 53.050 -0.044 0.000 0.861 214 N CB 1.062 39.545 38.487 -0.007 0.000 1.075 214 N HN 0.111 nan 8.380 nan 0.000 0.461 215 T N -1.641 112.785 114.554 -0.213 0.000 3.057 215 T HA -0.035 4.324 4.350 0.014 0.000 0.254 215 T C 1.438 176.076 174.700 -0.102 0.000 1.094 215 T CA 0.939 62.914 62.100 -0.209 0.000 1.088 215 T CB -0.448 68.149 68.868 -0.452 0.000 0.934 215 T HN 0.562 nan 8.240 nan 0.000 0.497 216 T N -1.865 112.642 114.554 -0.078 0.000 3.081 216 T HA 0.339 4.698 4.350 0.014 0.000 0.250 216 T C 1.776 176.469 174.700 -0.011 0.000 1.100 216 T CA 0.428 62.518 62.100 -0.016 0.000 1.038 216 T CB -0.157 68.715 68.868 0.006 0.000 0.962 216 T HN 0.396 nan 8.240 nan 0.000 0.516 217 G N 0.519 109.310 108.800 -0.016 0.000 3.393 217 G HA2 0.197 4.166 3.960 0.014 0.000 0.255 217 G HA3 0.197 4.166 3.960 0.014 0.000 0.255 217 G C 0.643 175.540 174.900 -0.005 0.000 1.097 217 G CA -0.216 44.876 45.100 -0.014 0.000 0.780 217 G HN 0.297 nan 8.290 nan 0.000 0.540 218 D N 1.478 121.880 120.400 0.003 0.000 2.178 218 D HA -0.061 4.588 4.640 0.014 0.000 0.201 218 D C 2.396 178.700 176.300 0.007 0.000 0.980 218 D CA 1.214 55.220 54.000 0.010 0.000 0.842 218 D CB 0.154 40.963 40.800 0.016 0.000 0.948 218 D HN 0.363 nan 8.370 nan 0.000 0.472 219 A N -0.784 122.040 122.820 0.007 0.000 2.308 219 A HA 0.271 4.599 4.320 0.014 0.000 0.217 219 A C 1.402 178.976 177.584 -0.016 0.000 1.216 219 A CA -0.061 51.979 52.037 0.006 0.000 0.864 219 A CB 0.109 19.124 19.000 0.026 0.000 0.902 219 A HN 0.084 nan 8.150 nan 0.000 0.499 220 L N -1.661 119.545 121.223 -0.028 0.000 2.615 220 L HA 0.377 4.726 4.340 0.014 0.000 0.206 220 L C 1.816 178.655 176.870 -0.052 0.000 1.581 220 L CA -0.383 54.425 54.840 -0.053 0.000 3.015 220 L CB -0.597 41.420 42.059 -0.070 0.000 2.814 220 L HN 0.130 nan 8.230 nan 0.000 0.914 221 I N -0.094 120.448 120.570 -0.047 0.000 2.208 221 I HA -0.255 3.924 4.170 0.014 0.000 0.245 221 I C 2.765 178.865 176.117 -0.029 0.000 1.097 221 I CA 1.330 62.606 61.300 -0.041 0.000 1.363 221 I CB -0.295 37.690 38.000 -0.026 0.000 1.051 221 I HN 0.350 nan 8.210 nan 0.000 0.413 222 R N 0.656 121.153 120.500 -0.006 0.000 2.117 222 R HA -0.181 4.168 4.340 0.014 0.000 0.243 222 R C 2.171 178.463 176.300 -0.013 0.000 1.143 222 R CA 1.606 57.712 56.100 0.010 0.000 0.968 222 R CB -0.476 29.837 30.300 0.023 0.000 0.863 222 R HN 0.384 nan 8.270 nan 0.000 0.444 223 A N -0.039 122.766 122.820 -0.025 0.000 2.238 223 A HA 0.089 4.417 4.320 0.014 0.000 0.208 223 A C 1.743 179.293 177.584 -0.058 0.000 1.177 223 A CA 1.026 53.044 52.037 -0.031 0.000 0.804 223 A CB 0.071 19.059 19.000 -0.020 0.000 0.823 223 A HN 0.431 nan 8.150 nan 0.000 0.482 224 G N -0.566 108.185 108.800 -0.082 0.000 3.192 224 G HA2 0.397 4.366 3.960 0.014 0.000 0.239 224 G HA3 0.397 4.366 3.960 0.014 0.000 0.239 224 G C 0.387 175.166 174.900 -0.201 0.000 1.084 224 G CA 0.725 45.754 45.100 -0.118 0.000 0.784 224 G HN 0.754 nan 8.290 nan 0.000 0.540 225 V N -1.980 117.801 119.914 -0.222 0.000 2.732 225 V HA 0.771 4.899 4.120 0.014 0.000 0.310 225 V C -2.575 173.287 176.094 -0.386 0.000 1.053 225 V CA -2.633 59.408 62.300 -0.432 0.000 0.957 225 V CB 1.726 33.355 31.823 -0.323 0.000 1.018 225 V HN -0.090 nan 8.190 nan 0.000 0.452 226 P HA 0.273 nan 4.420 nan 0.000 0.273 226 P C -0.578 176.712 177.300 -0.017 0.000 1.250 226 P CA -0.250 62.683 63.100 -0.279 0.000 0.793 226 P CB 0.336 31.878 31.700 -0.263 0.000 1.011 227 E N 0.257 120.500 120.200 0.071 0.000 2.442 227 E HA 0.291 4.650 4.350 0.014 0.000 0.262 227 E C 1.242 177.993 176.600 0.252 0.000 1.004 227 E CA 1.568 58.047 56.400 0.131 0.000 0.928 227 E CB -0.600 29.150 29.700 0.084 0.000 0.937 227 E HN 0.686 nan 8.360 nan 0.000 0.446 228 G N 2.692 111.624 108.800 0.220 0.000 2.176 228 G HA2 -0.263 3.705 3.960 0.014 0.000 0.253 228 G HA3 -0.263 3.705 3.960 0.014 0.000 0.253 228 G C -0.467 174.575 174.900 0.236 0.000 0.979 228 G CA 0.063 45.279 45.100 0.193 0.000 0.641 228 G HN 0.403 nan 8.290 nan 0.000 0.530 229 W N 1.683 123.019 121.300 0.059 0.000 2.322 229 W HA 0.663 5.331 4.660 0.014 0.000 0.307 229 W C 0.627 177.215 176.519 0.115 0.000 1.220 229 W CA -0.717 56.683 57.345 0.091 0.000 1.210 229 W CB 0.680 30.180 29.460 0.068 0.000 1.223 229 W HN 0.206 nan 8.180 nan 0.000 0.511 230 E N 1.552 121.953 120.200 0.335 0.000 2.301 230 E HA 0.461 4.820 4.350 0.014 0.000 0.275 230 E C -1.114 175.751 176.600 0.442 0.000 1.030 230 E CA -0.398 56.188 56.400 0.309 0.000 0.852 230 E CB 1.098 30.916 29.700 0.196 0.000 1.060 230 E HN 0.173 nan 8.360 nan 0.000 0.401 231 V N 2.379 122.490 119.914 0.329 0.000 2.588 231 V HA 0.638 4.766 4.120 0.014 0.000 0.304 231 V C -0.706 175.555 176.094 0.279 0.000 1.042 231 V CA -0.777 61.697 62.300 0.289 0.000 0.877 231 V CB 1.687 33.617 31.823 0.177 0.000 0.996 231 V HN 0.745 nan 8.190 nan 0.000 0.425 232 A N 4.092 127.091 122.820 0.299 0.000 2.409 232 A HA 0.743 5.071 4.320 0.014 0.000 0.300 232 A C -0.637 177.034 177.584 0.145 0.000 1.273 232 A CA -0.540 51.651 52.037 0.256 0.000 0.774 232 A CB 0.413 19.658 19.000 0.409 0.000 1.144 232 A HN 0.864 nan 8.150 nan 0.000 0.472 233 D N 1.423 121.883 120.400 0.100 0.000 2.490 233 D HA 0.654 5.302 4.640 0.014 0.000 0.232 233 D C -0.889 175.434 176.300 0.038 0.000 1.053 233 D CA -0.630 53.402 54.000 0.054 0.000 0.914 233 D CB 2.096 42.916 40.800 0.032 0.000 1.431 233 D HN 0.174 nan 8.370 nan 0.000 0.483 234 K N 0.486 120.895 120.400 0.014 0.000 2.471 234 K HA 0.368 4.697 4.320 0.014 0.000 0.252 234 K C -0.829 175.757 176.600 -0.023 0.000 0.938 234 K CA -0.429 55.857 56.287 -0.002 0.000 0.796 234 K CB 1.566 34.064 32.500 -0.004 0.000 1.161 234 K HN 0.574 nan 8.250 nan 0.000 0.425 235 T N -0.004 114.531 114.554 -0.032 0.000 2.902 235 T HA 0.817 5.175 4.350 0.014 0.000 0.280 235 T C 0.359 175.023 174.700 -0.059 0.000 0.992 235 T CA -0.704 61.360 62.100 -0.061 0.000 1.015 235 T CB 1.580 70.406 68.868 -0.070 0.000 1.044 235 T HN 0.574 nan 8.240 nan 0.000 0.520 236 G N -0.851 107.894 108.800 -0.091 0.000 2.659 236 G HA2 0.717 4.686 3.960 0.014 0.000 0.296 236 G HA3 0.717 4.686 3.960 0.014 0.000 0.296 236 G C -1.568 173.240 174.900 -0.153 0.000 1.369 236 G CA -0.841 44.216 45.100 -0.072 0.000 0.937 236 G HN 1.093 nan 8.290 nan 0.000 0.485 237 A N -0.027 122.723 122.820 -0.116 0.000 2.427 237 A HA 0.972 5.301 4.320 0.014 0.000 0.298 237 A C 0.051 177.634 177.584 -0.002 0.000 1.036 237 A CA 0.040 51.996 52.037 -0.134 0.000 0.701 237 A CB 1.776 20.709 19.000 -0.112 0.000 1.250 237 A HN 1.861 nan 8.150 nan 0.000 0.412 241 Y N 0.111 120.444 120.300 0.055 0.000 3.929 241 Y HA -0.118 4.441 4.550 0.014 0.000 0.225 241 Y C 1.517 177.475 175.900 0.098 0.000 1.200 241 Y CA 1.665 59.802 58.100 0.061 0.000 1.791 241 Y CB -1.658 36.828 38.460 0.044 0.000 1.561 241 Y HN 2.330 nan 8.280 nan 0.000 0.657 242 G N 0.180 109.097 108.800 0.194 0.000 2.283 242 G HA2 -0.328 3.641 3.960 0.014 0.000 0.280 242 G HA3 -0.328 3.641 3.960 0.014 0.000 0.280 242 G C 0.208 175.260 174.900 0.253 0.000 1.029 242 G CA 0.505 45.754 45.100 0.248 0.000 0.840 242 G HN 0.565 nan 8.290 nan 0.000 0.505 243 T N -0.042 114.636 114.554 0.206 0.000 2.867 243 T HA 0.413 4.772 4.350 0.014 0.000 0.297 243 T C 0.553 175.237 174.700 -0.026 0.000 0.989 243 T CA 0.484 62.662 62.100 0.130 0.000 1.159 243 T CB 1.041 69.993 68.868 0.140 0.000 0.928 243 T HN 0.573 nan 8.240 nan 0.000 0.538 244 R N 3.350 123.779 120.500 -0.118 0.000 2.518 244 R HA 0.379 4.727 4.340 0.014 0.000 0.296 244 R C -1.409 174.743 176.300 -0.247 0.000 1.080 244 R CA -0.589 55.311 56.100 -0.334 0.000 0.922 244 R CB 0.319 30.334 30.300 -0.475 0.000 1.184 244 R HN 0.475 nan 8.270 nan 0.000 0.445 245 N N 1.839 120.407 118.700 -0.221 0.000 2.292 245 N HA 0.418 5.166 4.740 0.014 0.000 0.303 245 N C -1.652 173.770 175.510 -0.146 0.000 1.140 245 N CA -0.671 52.275 53.050 -0.173 0.000 0.788 245 N CB 2.060 40.482 38.487 -0.108 0.000 1.361 245 N HN 0.481 nan 8.380 nan 0.000 0.489 246 D N 0.668 120.994 120.400 -0.123 0.000 2.890 246 D HA 0.392 5.041 4.640 0.014 0.000 0.233 246 D C -0.936 175.326 176.300 -0.064 0.000 1.306 246 D CA -0.476 53.473 54.000 -0.086 0.000 0.929 246 D CB 1.149 41.898 40.800 -0.086 0.000 1.512 246 D HN 0.500 nan 8.370 nan 0.000 0.568 247 I N 0.084 120.632 120.570 -0.038 0.000 2.603 247 I HA 0.994 5.172 4.170 0.014 0.000 0.300 247 I C -0.948 175.167 176.117 -0.004 0.000 1.017 247 I CA -0.777 60.511 61.300 -0.019 0.000 1.098 247 I CB 2.031 40.026 38.000 -0.007 0.000 1.279 247 I HN 0.412 nan 8.210 nan 0.000 0.437 248 A N 5.955 128.772 122.820 -0.005 0.000 2.612 248 A HA 0.755 5.084 4.320 0.014 0.000 0.293 248 A C -1.262 176.290 177.584 -0.054 0.000 1.075 248 A CA -0.635 51.400 52.037 -0.003 0.000 0.680 248 A CB 1.698 20.703 19.000 0.009 0.000 1.279 248 A HN 0.593 nan 8.150 nan 0.000 0.411 249 I N 2.263 122.771 120.570 -0.103 0.000 2.336 249 I HA 0.468 4.647 4.170 0.014 0.000 0.292 249 I C -0.054 175.812 176.117 -0.419 0.000 0.991 249 I CA -0.282 60.791 61.300 -0.379 0.000 1.227 249 I CB 0.784 38.425 38.000 -0.599 0.000 1.366 249 I HN 0.688 nan 8.210 nan 0.000 0.466 250 I N 2.038 122.355 120.570 -0.422 0.000 2.569 250 I HA 0.562 4.741 4.170 0.014 0.000 0.296 250 I C -1.457 174.493 176.117 -0.278 0.000 1.028 250 I CA -0.638 60.599 61.300 -0.105 0.000 1.082 250 I CB 2.792 40.907 38.000 0.192 0.000 1.264 250 I HN 0.435 nan 8.210 nan 0.000 0.429 251 W N 5.755 127.068 121.300 0.021 0.000 2.362 251 W HA 0.417 5.085 4.660 0.013 0.000 0.316 251 W C -2.584 173.665 176.519 -0.449 0.000 1.024 251 W CA -1.574 55.677 57.345 -0.157 0.000 1.270 251 W CB 1.820 31.218 29.460 -0.102 0.000 1.273 251 W HN 0.315 nan 8.180 nan 0.000 0.424 255 K N 0.971 121.273 120.400 -0.163 0.000 2.426 255 K HA 0.699 5.028 4.320 0.014 0.000 0.254 255 K C -0.192 176.334 176.600 -0.124 0.000 0.936 255 K CA -0.130 56.094 56.287 -0.105 0.000 0.801 255 K CB 2.473 34.935 32.500 -0.064 0.000 1.139 255 K HN 0.297 nan 8.250 nan 0.000 0.424 256 G N 2.326 111.078 108.800 -0.080 0.000 2.347 256 G HA2 -0.040 3.929 3.960 0.014 0.000 0.341 256 G HA3 -0.040 3.929 3.960 0.014 0.000 0.341 256 G C -1.811 173.069 174.900 -0.033 0.000 1.287 256 G CA -1.015 44.043 45.100 -0.070 0.000 0.984 256 G HN 0.632 nan 8.290 nan 0.000 0.526 257 D N 1.916 122.293 120.400 -0.038 0.000 2.344 257 D HA 0.521 5.169 4.640 0.014 0.000 0.244 257 D C -1.697 174.543 176.300 -0.101 0.000 1.134 257 D CA -0.382 53.605 54.000 -0.021 0.000 0.930 257 D CB 0.927 41.712 40.800 -0.025 0.000 1.175 257 D HN 0.335 nan 8.370 nan 0.000 0.437 258 P HA 0.014 nan 4.420 nan 0.000 0.269 258 P C -0.808 176.297 177.300 -0.325 0.000 1.215 258 P CA -0.213 62.582 63.100 -0.508 0.000 0.780 258 P CB 0.610 31.877 31.700 -0.722 0.000 0.898 259 V N 3.129 122.844 119.914 -0.332 0.000 2.435 259 V HA 0.194 4.322 4.120 0.014 0.000 0.290 259 V C 0.426 176.400 176.094 -0.200 0.000 1.030 259 V CA -0.709 61.486 62.300 -0.175 0.000 0.881 259 V CB 1.830 33.633 31.823 -0.032 0.000 0.983 259 V HN 0.254 nan 8.190 nan 0.000 0.445 260 V N 6.065 125.903 119.914 -0.127 0.000 2.439 260 V HA 0.548 4.677 4.120 0.014 0.000 0.282 260 V C -0.331 175.745 176.094 -0.030 0.000 1.039 260 V CA -0.509 61.747 62.300 -0.073 0.000 0.913 260 V CB 1.371 33.198 31.823 0.007 0.000 0.983 260 V HN 0.626 nan 8.190 nan 0.000 0.460 261 L N 4.471 125.685 121.223 -0.016 0.000 2.436 261 L HA 0.898 5.247 4.340 0.014 0.000 0.268 261 L C -0.311 176.566 176.870 0.011 0.000 0.974 261 L CA -0.525 54.310 54.840 -0.009 0.000 0.826 261 L CB 1.729 43.770 42.059 -0.029 0.000 1.291 261 L HN 0.771 nan 8.230 nan 0.000 0.406 262 A N 4.917 127.757 122.820 0.033 0.000 2.304 262 A HA 0.773 5.102 4.320 0.014 0.000 0.314 262 A C -1.365 176.181 177.584 -0.063 0.000 1.187 262 A CA -0.506 51.530 52.037 -0.003 0.000 0.810 262 A CB 1.280 20.298 19.000 0.031 0.000 1.183 262 A HN 0.525 nan 8.150 nan 0.000 0.487 263 V N 4.670 124.519 119.914 -0.108 0.000 2.334 263 V HA 0.398 4.527 4.120 0.014 0.000 0.281 263 V C -0.222 175.723 176.094 -0.248 0.000 1.016 263 V CA -0.183 62.014 62.300 -0.171 0.000 0.832 263 V CB 0.677 32.413 31.823 -0.144 0.000 0.999 263 V HN 0.772 nan 8.190 nan 0.000 0.439 264 L N 4.337 125.317 121.223 -0.406 0.000 2.334 264 L HA 0.908 5.256 4.340 0.014 0.000 0.273 264 L C 0.145 176.531 176.870 -0.807 0.000 1.013 264 L CA -0.280 54.164 54.840 -0.659 0.000 0.816 264 L CB 2.221 43.689 42.059 -0.985 0.000 1.278 264 L HN 0.778 nan 8.230 nan 0.000 0.431 265 S N 0.495 115.856 115.700 -0.565 0.000 2.570 265 S HA 0.881 5.360 4.470 0.014 0.000 0.270 265 S C -0.860 173.848 174.600 0.179 0.000 1.149 265 S CA -0.486 57.602 58.200 -0.186 0.000 0.837 265 S CB 2.155 65.304 63.200 -0.084 0.000 1.124 265 S HN 0.794 nan 8.310 nan 0.000 0.465 266 S N 0.724 116.652 115.700 0.379 0.000 2.615 266 S HA 0.821 5.299 4.470 0.014 0.000 0.269 266 S C -1.243 173.507 174.600 0.250 0.000 1.161 266 S CA -1.155 57.238 58.200 0.321 0.000 0.817 266 S CB 1.481 64.876 63.200 0.326 0.000 1.131 266 S HN 1.016 nan 8.310 nan 0.000 0.467 267 R N -0.240 120.402 120.500 0.238 0.000 2.905 267 R HA 0.498 4.846 4.340 0.014 0.000 0.260 267 R C -0.490 175.956 176.300 0.244 0.000 1.086 267 R CA -0.621 55.605 56.100 0.210 0.000 0.978 267 R CB 0.695 31.110 30.300 0.191 0.000 1.215 267 R HN 0.771 nan 8.270 nan 0.000 0.480 268 D N -0.156 120.362 120.400 0.197 0.000 2.289 268 D HA -0.016 4.633 4.640 0.014 0.000 0.207 268 D C -0.166 176.311 176.300 0.294 0.000 0.966 268 D CA 0.824 54.950 54.000 0.210 0.000 0.868 268 D CB 0.267 41.138 40.800 0.118 0.000 0.943 268 D HN -0.071 nan 8.370 nan 0.000 0.514 269 K N 0.961 121.471 120.400 0.183 0.000 2.156 269 K HA 0.174 4.502 4.320 0.014 0.000 0.271 269 K C 0.916 177.358 176.600 -0.263 0.000 0.995 269 K CA -0.438 55.864 56.287 0.024 0.000 0.890 269 K CB 2.257 34.754 32.500 -0.005 0.000 1.073 269 K HN -0.062 nan 8.250 nan 0.000 0.454 270 K N 1.583 121.585 120.400 -0.664 0.000 2.063 270 K HA -0.189 4.140 4.320 0.014 0.000 0.208 270 K C 0.540 176.826 176.600 -0.524 0.000 1.048 270 K CA 2.141 57.706 56.287 -1.203 0.000 0.928 270 K CB 0.236 32.269 32.500 -0.778 0.000 0.713 270 K HN 0.621 nan 8.250 nan 0.000 0.442 271 D N -0.308 119.928 120.400 -0.273 0.000 2.342 271 D HA 0.067 4.716 4.640 0.014 0.000 0.221 271 D C -0.092 176.156 176.300 -0.088 0.000 1.101 271 D CA -0.192 53.722 54.000 -0.144 0.000 0.837 271 D CB -0.073 40.665 40.800 -0.103 0.000 0.938 271 D HN 0.169 nan 8.370 nan 0.000 0.508 272 A N 0.760 123.536 122.820 -0.073 0.000 2.531 272 A HA 0.168 4.496 4.320 0.014 0.000 0.236 272 A C 0.447 178.032 177.584 0.001 0.000 1.062 272 A CA -0.022 52.010 52.037 -0.007 0.000 0.760 272 A CB 0.281 19.311 19.000 0.050 0.000 0.995 272 A HN 0.155 nan 8.150 nan 0.000 0.501 273 K N 0.785 121.172 120.400 -0.021 0.000 2.118 273 K HA 0.434 4.763 4.320 0.014 0.000 0.267 273 K C -0.752 175.836 176.600 -0.021 0.000 0.991 273 K CA -0.205 56.020 56.287 -0.103 0.000 0.916 273 K CB 1.000 33.415 32.500 -0.142 0.000 1.041 273 K HN 0.714 nan 8.250 nan 0.000 0.455 274 Y N -1.151 119.171 120.300 0.037 0.000 2.374 274 Y HA 0.434 4.993 4.550 0.014 0.000 0.322 274 Y C -0.274 175.656 175.900 0.050 0.000 1.275 274 Y CA -1.360 56.766 58.100 0.044 0.000 1.307 274 Y CB 0.720 39.192 38.460 0.019 0.000 1.282 274 Y HN 0.365 nan 8.280 nan 0.000 0.509 275 D N 1.057 121.637 120.400 0.301 0.000 2.481 275 D HA 0.183 4.831 4.640 0.014 0.000 0.246 275 D C -0.108 176.282 176.300 0.150 0.000 1.109 275 D CA -0.369 53.770 54.000 0.232 0.000 0.845 275 D CB 1.249 42.238 40.800 0.315 0.000 1.160 275 D HN 0.678 nan 8.370 nan 0.000 0.534 276 D N 2.692 123.198 120.400 0.178 0.000 2.182 276 D HA -0.154 4.494 4.640 0.014 0.000 0.201 276 D C 1.512 177.770 176.300 -0.070 0.000 0.986 276 D CA 0.967 54.996 54.000 0.048 0.000 0.847 276 D CB 0.353 41.196 40.800 0.073 0.000 0.942 276 D HN 0.496 nan 8.370 nan 0.000 0.467 277 K N 0.108 120.478 120.400 -0.050 0.000 2.160 277 K HA -0.169 4.160 4.320 0.014 0.000 0.206 277 K C 2.040 178.390 176.600 -0.416 0.000 1.047 277 K CA 0.406 56.638 56.287 -0.092 0.000 0.930 277 K CB -0.206 32.383 32.500 0.148 0.000 0.720 277 K HN 0.081 nan 8.250 nan 0.000 0.450 278 L N 1.296 121.980 121.223 -0.899 0.000 2.012 278 L HA -0.201 4.147 4.340 0.014 0.000 0.210 278 L C 1.835 178.436 176.870 -0.448 0.000 1.073 278 L CA 1.706 55.870 54.840 -1.126 0.000 0.748 278 L CB -0.291 41.203 42.059 -0.942 0.000 0.891 278 L HN 0.043 nan 8.230 nan 0.000 0.431 279 I N -0.022 120.371 120.570 -0.295 0.000 2.286 279 I HA -0.164 4.015 4.170 0.014 0.000 0.245 279 I C 2.632 178.669 176.117 -0.134 0.000 1.104 279 I CA 1.366 62.556 61.300 -0.183 0.000 1.397 279 I CB -1.010 36.893 38.000 -0.163 0.000 1.072 279 I HN 0.313 nan 8.210 nan 0.000 0.417 280 A N 0.232 122.976 122.820 -0.127 0.000 1.902 280 A HA -0.193 4.135 4.320 0.014 0.000 0.217 280 A C 2.254 179.789 177.584 -0.082 0.000 1.181 280 A CA 1.633 53.617 52.037 -0.089 0.000 0.623 280 A CB -0.510 18.452 19.000 -0.063 0.000 0.818 280 A HN 0.417 nan 8.150 nan 0.000 0.443 281 E N -0.093 120.051 120.200 -0.093 0.000 2.072 281 E HA -0.100 4.259 4.350 0.014 0.000 0.191 281 E C 2.370 178.949 176.600 -0.035 0.000 0.985 281 E CA 1.080 57.449 56.400 -0.051 0.000 0.801 281 E CB -0.526 29.175 29.700 0.002 0.000 0.750 281 E HN 0.584 nan 8.360 nan 0.000 0.452 282 A N 1.375 124.184 122.820 -0.018 0.000 1.908 282 A HA -0.175 4.154 4.320 0.014 0.000 0.218 282 A C 2.476 180.131 177.584 0.118 0.000 1.181 282 A CA 2.132 54.246 52.037 0.129 0.000 0.627 282 A CB -1.030 18.019 19.000 0.081 0.000 0.818 282 A HN 0.220 nan 8.150 nan 0.000 0.445 283 T N 0.241 114.795 114.554 0.000 0.000 2.684 283 T HA -0.185 4.173 4.350 0.014 0.000 0.267 283 T C 1.882 176.535 174.700 -0.078 0.000 1.036 283 T CA 1.839 63.915 62.100 -0.040 0.000 1.148 283 T CB -0.268 68.553 68.868 -0.079 0.000 0.863 283 T HN 0.576 nan 8.240 nan 0.000 0.436 284 K N 0.513 120.857 120.400 -0.093 0.000 2.103 284 K HA -0.064 4.265 4.320 0.014 0.000 0.207 284 K C 2.329 178.853 176.600 -0.125 0.000 1.048 284 K CA 1.027 57.239 56.287 -0.126 0.000 0.930 284 K CB -0.426 32.011 32.500 -0.106 0.000 0.716 284 K HN 0.197 nan 8.250 nan 0.000 0.444 285 V N 0.938 120.780 119.914 -0.119 0.000 2.307 285 V HA -0.216 3.912 4.120 0.014 0.000 0.245 285 V C 2.302 178.333 176.094 -0.105 0.000 1.045 285 V CA 1.418 63.586 62.300 -0.221 0.000 1.024 285 V CB -0.397 31.093 31.823 -0.555 0.000 0.651 285 V HN 0.067 nan 8.190 nan 0.000 0.449 286 V N -0.039 119.914 119.914 0.065 0.000 2.252 286 V HA -0.271 3.857 4.120 0.014 0.000 0.249 286 V C 2.462 178.548 176.094 -0.013 0.000 1.056 286 V CA 2.227 64.582 62.300 0.091 0.000 1.022 286 V CB -0.607 31.260 31.823 0.073 0.000 0.641 286 V HN 0.412 nan 8.190 nan 0.000 0.445 287 V N -0.568 119.291 119.914 -0.093 0.000 2.407 287 V HA -0.294 3.834 4.120 0.014 0.000 0.248 287 V C 2.433 178.475 176.094 -0.087 0.000 1.055 287 V CA 2.324 64.528 62.300 -0.161 0.000 1.049 287 V CB -0.656 30.928 31.823 -0.399 0.000 0.662 287 V HN 0.490 nan 8.190 nan 0.000 0.455 288 K N 0.414 120.757 120.400 -0.094 0.000 2.026 288 K HA -0.119 4.210 4.320 0.014 0.000 0.208 288 K C 2.168 178.744 176.600 -0.040 0.000 1.048 288 K CA 1.637 57.881 56.287 -0.072 0.000 0.929 288 K CB -0.582 31.858 32.500 -0.101 0.000 0.713 288 K HN 0.431 nan 8.250 nan 0.000 0.439 289 A N 0.401 123.196 122.820 -0.041 0.000 1.969 289 A HA 0.006 4.335 4.320 0.014 0.000 0.218 289 A C 1.026 178.614 177.584 0.008 0.000 1.169 289 A CA 0.888 52.915 52.037 -0.017 0.000 0.635 289 A CB -0.430 18.570 19.000 -0.000 0.000 0.810 289 A HN 0.210 nan 8.150 nan 0.000 0.445 290 L N 0.000 121.236 121.223 0.022 0.000 2.949 290 L HA 0.000 4.349 4.340 0.014 0.000 0.249 290 L CA 0.000 54.868 54.840 0.047 0.000 0.813 290 L CB 0.000 42.105 42.059 0.077 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502