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 3fem_1_B DATA FIRST_RESID 3 DATA SEQUENCE GEDFKIKSGL AQMLKGGVIM DVVTPEQAKI AEKSGACAVM ALESIPADMR DATA SEQUENCE KSGKVCRMSD PKMIKDIMNS VSIPVMAKVR IGHFVEAQII EALEVDYIDE DATA SEQUENCE SEVLTPADWT HHIEKDKFKV PFVCGAKDLG EALRRINEGA AMIRTKGEAG DATA SEQUENCE TGDVSEAVKH IRRITEEIKA CQQLKSEDDI AKVAEEMRVP VSLLKDVLEK DATA SEQUENCE GKLPVVNFAA GGVATPADAA LLMQLGCDGV FVGSGIFKSS NPVRLATAVV DATA SEQUENCE EATTHFDNPS KLLEVSSDLG ELMGGVSIES I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.990 174.900 0.150 0.000 0.946 3 G CA 0.000 45.158 45.100 0.096 0.000 0.502 4 E N 1.100 121.357 120.200 0.094 0.000 2.072 4 E HA -0.234 4.116 4.350 0.000 0.000 0.218 4 E C 2.191 178.844 176.600 0.089 0.000 1.051 4 E CA 2.646 59.093 56.400 0.078 0.000 0.880 4 E CB -0.187 29.542 29.700 0.049 0.000 0.783 4 E HN 0.549 nan 8.360 nan 0.000 0.473 5 D N 0.169 120.623 120.400 0.090 0.000 2.126 5 D HA -0.258 4.382 4.640 0.000 0.000 0.190 5 D C 1.828 178.200 176.300 0.121 0.000 1.001 5 D CA 1.354 55.408 54.000 0.090 0.000 0.841 5 D CB -0.928 39.924 40.800 0.088 0.000 0.949 5 D HN 0.259 nan 8.370 nan 0.000 0.446 6 F N 1.459 121.423 119.950 0.023 0.000 2.075 6 F HA -0.111 4.416 4.527 0.000 0.000 0.297 6 F C 2.081 177.899 175.800 0.030 0.000 1.113 6 F CA 1.568 59.586 58.000 0.030 0.000 1.218 6 F CB -0.140 38.876 39.000 0.027 0.000 0.984 6 F HN -0.205 nan 8.300 nan 0.000 0.472 7 K N 0.271 120.739 120.400 0.113 0.000 2.286 7 K HA -0.177 4.143 4.320 0.000 0.000 0.203 7 K C 1.973 178.515 176.600 -0.098 0.000 1.045 7 K CA 1.667 57.951 56.287 -0.005 0.000 0.935 7 K CB -0.327 32.236 32.500 0.104 0.000 0.737 7 K HN 0.423 nan 8.250 nan 0.000 0.460 8 I N 0.890 121.414 120.570 -0.077 0.000 2.233 8 I HA -0.261 3.909 4.170 0.000 0.000 0.243 8 I C 2.011 178.047 176.117 -0.135 0.000 1.093 8 I CA 1.236 62.489 61.300 -0.078 0.000 1.380 8 I CB -0.141 37.835 38.000 -0.040 0.000 1.067 8 I HN 0.069 nan 8.210 nan 0.000 0.413 9 K N 0.351 120.639 120.400 -0.187 0.000 2.032 9 K HA -0.183 4.137 4.320 0.000 0.000 0.209 9 K C 2.352 178.783 176.600 -0.283 0.000 1.048 9 K CA 1.765 57.923 56.287 -0.216 0.000 0.927 9 K CB -0.413 31.968 32.500 -0.198 0.000 0.712 9 K HN 0.117 nan 8.250 nan 0.000 0.441 10 S N 0.324 115.708 115.700 -0.527 0.000 2.365 10 S HA -0.170 4.300 4.470 0.000 0.000 0.225 10 S C 2.123 176.623 174.600 -0.167 0.000 1.039 10 S CA 1.704 59.644 58.200 -0.435 0.000 1.033 10 S CB -0.735 62.136 63.200 -0.548 0.000 0.887 10 S HN 0.528 nan 8.310 nan 0.000 0.447 11 G N 1.406 110.126 108.800 -0.134 0.000 2.446 11 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 11 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 11 G C 1.429 176.322 174.900 -0.011 0.000 1.168 11 G CA 1.023 46.093 45.100 -0.051 0.000 0.771 11 G HN 0.522 nan 8.290 nan 0.000 0.551 12 L N 0.686 121.894 121.223 -0.025 0.000 2.012 12 L HA -0.116 4.224 4.340 0.000 0.000 0.210 12 L C 3.443 180.435 176.870 0.204 0.000 1.073 12 L CA 1.253 56.117 54.840 0.040 0.000 0.748 12 L CB -0.465 41.519 42.059 -0.125 0.000 0.891 12 L HN 0.317 nan 8.230 nan 0.000 0.431 13 A N -1.053 121.875 122.820 0.180 0.000 1.858 13 A HA -0.244 4.077 4.320 0.000 0.000 0.216 13 A C 2.259 179.875 177.584 0.054 0.000 1.190 13 A CA 1.423 53.550 52.037 0.151 0.000 0.617 13 A CB -0.612 18.431 19.000 0.071 0.000 0.827 13 A HN 0.392 nan 8.150 nan 0.000 0.443 14 Q N -0.668 119.161 119.800 0.047 0.000 2.234 14 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 14 Q C 2.039 178.084 176.000 0.075 0.000 0.980 14 Q CA 1.727 57.568 55.803 0.063 0.000 0.869 14 Q CB -0.262 28.499 28.738 0.038 0.000 0.912 14 Q HN 0.878 nan 8.270 nan 0.000 0.436 15 M N -1.302 118.338 119.600 0.066 0.000 2.557 15 M HA -0.053 4.427 4.480 0.000 0.000 0.259 15 M C 0.910 177.250 176.300 0.067 0.000 1.086 15 M CA 0.985 56.322 55.300 0.063 0.000 1.096 15 M CB 0.080 32.717 32.600 0.060 0.000 1.424 15 M HN 0.073 nan 8.290 nan 0.000 0.488 16 L N 0.591 121.858 121.223 0.073 0.000 2.591 16 L HA 0.183 4.523 4.340 0.000 0.000 0.228 16 L C 0.699 177.703 176.870 0.223 0.000 1.133 16 L CA -0.171 54.720 54.840 0.084 0.000 0.880 16 L CB -0.324 41.699 42.059 -0.059 0.000 1.033 16 L HN 0.212 nan 8.230 nan 0.000 0.450 17 K N 0.838 121.354 120.400 0.194 0.000 2.569 17 K HA -0.043 4.277 4.320 0.000 0.000 0.280 17 K C 1.216 177.842 176.600 0.044 0.000 0.984 17 K CA 1.080 57.456 56.287 0.148 0.000 1.064 17 K CB 0.233 32.789 32.500 0.093 0.000 0.866 17 K HN 0.329 nan 8.250 nan 0.000 0.492 18 G N 1.901 110.655 108.800 -0.075 0.000 2.205 18 G HA2 -0.254 3.706 3.960 0.000 0.000 0.261 18 G HA3 -0.254 3.706 3.960 0.000 0.000 0.261 18 G C 0.491 175.329 174.900 -0.102 0.000 0.980 18 G CA 0.194 45.241 45.100 -0.087 0.000 0.632 18 G HN 0.882 nan 8.290 nan 0.000 0.533 19 G N -1.381 107.374 108.800 -0.075 0.000 2.543 19 G HA2 0.645 4.606 3.960 0.000 0.000 0.290 19 G HA3 0.645 4.606 3.960 0.000 0.000 0.290 19 G C -0.640 174.206 174.900 -0.090 0.000 1.310 19 G CA 0.064 45.136 45.100 -0.046 0.000 1.025 19 G HN 0.994 nan 8.290 nan 0.000 0.502 20 V N 0.402 120.273 119.914 -0.072 0.000 2.525 20 V HA 0.334 4.454 4.120 0.000 0.000 0.299 20 V C -0.642 175.379 176.094 -0.122 0.000 1.034 20 V CA -0.413 61.830 62.300 -0.095 0.000 0.863 20 V CB 1.354 33.134 31.823 -0.072 0.000 0.999 20 V HN 0.531 nan 8.190 nan 0.000 0.423 21 I N 5.638 126.066 120.570 -0.237 0.000 2.428 21 I HA 0.529 4.699 4.170 0.000 0.000 0.296 21 I C 0.138 176.190 176.117 -0.109 0.000 0.985 21 I CA 0.007 61.135 61.300 -0.287 0.000 1.260 21 I CB 1.349 38.930 38.000 -0.698 0.000 1.389 21 I HN 0.416 nan 8.210 nan 0.000 0.484 22 M N 3.803 123.395 119.600 -0.013 0.000 2.395 22 M HA 0.360 4.840 4.480 0.000 0.000 0.307 22 M C -1.326 175.047 176.300 0.121 0.000 1.091 22 M CA -0.849 54.501 55.300 0.083 0.000 0.919 22 M CB 1.953 34.622 32.600 0.115 0.000 1.662 22 M HN 0.399 nan 8.290 nan 0.000 0.440 23 D N 2.633 123.128 120.400 0.159 0.000 2.317 23 D HA 0.370 5.010 4.640 0.000 0.000 0.252 23 D C -0.663 175.702 176.300 0.107 0.000 1.174 23 D CA 0.106 54.183 54.000 0.128 0.000 0.866 23 D CB 0.932 41.808 40.800 0.126 0.000 1.127 23 D HN 0.336 nan 8.370 nan 0.000 0.467 24 V N 0.409 120.332 119.914 0.015 0.000 2.769 24 V HA 0.540 4.660 4.120 0.000 0.000 0.312 24 V C 0.367 176.391 176.094 -0.117 0.000 1.061 24 V CA -0.760 61.474 62.300 -0.109 0.000 0.931 24 V CB 1.935 33.703 31.823 -0.091 0.000 1.010 24 V HN 0.268 nan 8.190 nan 0.000 0.433 25 V N 1.801 121.598 119.914 -0.194 0.000 3.612 25 V HA 0.296 4.416 4.120 0.000 0.000 0.268 25 V C 0.793 176.810 176.094 -0.128 0.000 1.365 25 V CA 1.314 63.533 62.300 -0.135 0.000 1.044 25 V CB 0.451 32.195 31.823 -0.132 0.000 0.820 25 V HN 1.230 nan 8.190 nan 0.000 0.444 26 T N -4.402 110.053 114.554 -0.165 0.000 2.885 26 T HA 0.370 4.720 4.350 0.000 0.000 0.322 26 T C -2.671 171.956 174.700 -0.122 0.000 1.387 26 T CA -1.173 60.852 62.100 -0.124 0.000 1.041 26 T CB 1.924 70.720 68.868 -0.121 0.000 1.287 26 T HN -0.185 nan 8.240 nan 0.000 0.491 27 P HA -0.113 nan 4.420 nan 0.000 0.217 27 P C 1.137 178.402 177.300 -0.059 0.000 1.151 27 P CA 1.349 64.415 63.100 -0.057 0.000 0.849 27 P CB 0.103 31.780 31.700 -0.038 0.000 0.787 28 E N -0.629 119.531 120.200 -0.068 0.000 2.051 28 E HA -0.208 4.142 4.350 0.000 0.000 0.192 28 E C 2.212 178.771 176.600 -0.068 0.000 0.991 28 E CA 1.210 57.580 56.400 -0.050 0.000 0.799 28 E CB -0.852 28.820 29.700 -0.046 0.000 0.748 28 E HN 0.340 nan 8.360 nan 0.000 0.449 29 Q N -0.321 119.361 119.800 -0.197 0.000 2.084 29 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 29 Q C 2.130 178.039 176.000 -0.152 0.000 0.978 29 Q CA 1.437 56.988 55.803 -0.420 0.000 0.844 29 Q CB -0.190 28.018 28.738 -0.884 0.000 0.898 29 Q HN 0.330 nan 8.270 nan 0.000 0.426 30 A N 1.223 123.979 122.820 -0.106 0.000 1.865 30 A HA -0.269 4.051 4.320 0.000 0.000 0.217 30 A C 1.904 179.506 177.584 0.031 0.000 1.191 30 A CA 1.885 53.911 52.037 -0.019 0.000 0.623 30 A CB -0.456 18.526 19.000 -0.030 0.000 0.826 30 A HN 0.257 nan 8.150 nan 0.000 0.444 31 K N -0.472 119.940 120.400 0.020 0.000 2.063 31 K HA -0.111 4.209 4.320 0.000 0.000 0.208 31 K C 1.833 178.472 176.600 0.065 0.000 1.048 31 K CA 1.455 57.762 56.287 0.033 0.000 0.928 31 K CB -0.360 32.153 32.500 0.021 0.000 0.713 31 K HN 0.447 nan 8.250 nan 0.000 0.442 32 I N 1.157 121.792 120.570 0.108 0.000 2.208 32 I HA -0.252 3.918 4.170 0.000 0.000 0.245 32 I C 2.510 178.717 176.117 0.150 0.000 1.097 32 I CA 1.395 62.788 61.300 0.156 0.000 1.363 32 I CB -1.341 36.837 38.000 0.297 0.000 1.051 32 I HN 0.130 nan 8.210 nan 0.000 0.413 33 A N 0.468 123.409 122.820 0.201 0.000 1.873 33 A HA -0.239 4.081 4.320 0.000 0.000 0.215 33 A C 2.388 180.013 177.584 0.069 0.000 1.186 33 A CA 1.772 53.899 52.037 0.150 0.000 0.616 33 A CB -0.697 18.413 19.000 0.184 0.000 0.823 33 A HN 0.490 nan 8.150 nan 0.000 0.442 34 E N -0.222 120.012 120.200 0.056 0.000 2.038 34 E HA -0.226 4.124 4.350 0.000 0.000 0.195 34 E C 1.478 178.092 176.600 0.025 0.000 1.000 34 E CA 1.336 57.754 56.400 0.030 0.000 0.803 34 E CB -0.054 29.660 29.700 0.024 0.000 0.750 34 E HN 0.264 nan 8.360 nan 0.000 0.448 35 K N 0.265 120.684 120.400 0.030 0.000 2.519 35 K HA -0.011 4.310 4.320 0.000 0.000 0.196 35 K C 1.873 178.484 176.600 0.018 0.000 1.041 35 K CA 0.498 56.799 56.287 0.023 0.000 0.954 35 K CB 0.038 32.554 32.500 0.027 0.000 0.774 35 K HN 0.020 nan 8.250 nan 0.000 0.480 36 S N -0.977 114.734 115.700 0.019 0.000 2.503 36 S HA 0.133 4.603 4.470 0.000 0.000 0.217 36 S C 1.205 175.804 174.600 -0.001 0.000 0.999 36 S CA 0.712 58.915 58.200 0.006 0.000 0.914 36 S CB 0.623 63.822 63.200 -0.001 0.000 0.782 36 S HN 0.540 nan 8.310 nan 0.000 0.520 37 G N 1.033 109.833 108.800 0.000 0.000 2.183 37 G HA2 -0.066 3.894 3.960 0.000 0.000 0.168 37 G HA3 -0.066 3.894 3.960 0.000 0.000 0.168 37 G C 0.127 175.018 174.900 -0.016 0.000 1.008 37 G CA -0.292 44.803 45.100 -0.008 0.000 0.677 37 G HN 0.728 nan 8.290 nan 0.000 0.498 38 A N 0.229 123.043 122.820 -0.010 0.000 2.546 38 A HA 0.429 4.749 4.320 0.000 0.000 0.243 38 A C 2.021 179.588 177.584 -0.028 0.000 1.063 38 A CA 1.044 53.069 52.037 -0.020 0.000 0.757 38 A CB -0.181 18.818 19.000 -0.002 0.000 0.991 38 A HN 1.842 nan 8.150 nan 0.000 0.503 39 C N 1.316 120.588 119.300 -0.047 0.000 2.481 39 C HA 0.528 4.988 4.460 0.000 0.000 0.275 39 C C 1.030 175.979 174.990 -0.069 0.000 1.419 39 C CA 0.403 59.392 59.018 -0.048 0.000 1.773 39 C CB -1.811 25.904 27.740 -0.042 0.000 1.862 39 C HN 1.748 nan 8.230 nan 0.000 0.530 40 A N -0.286 122.480 122.820 -0.090 0.000 2.515 40 A HA 0.652 4.972 4.320 0.000 0.000 0.292 40 A C -0.970 176.573 177.584 -0.068 0.000 1.065 40 A CA 0.232 52.215 52.037 -0.090 0.000 0.641 40 A CB 0.385 19.281 19.000 -0.173 0.000 1.306 40 A HN 1.504 nan 8.150 nan 0.000 0.441 41 V N -2.194 117.699 119.914 -0.037 0.000 2.876 41 V HA 0.891 5.011 4.120 0.000 0.000 0.312 41 V C -0.474 175.625 176.094 0.009 0.000 1.085 41 V CA -0.700 61.598 62.300 -0.004 0.000 0.945 41 V CB 1.735 33.566 31.823 0.013 0.000 1.017 41 V HN 1.354 nan 8.190 nan 0.000 0.428 42 M N 4.566 124.190 119.600 0.039 0.000 2.055 42 M HA 0.797 5.277 4.480 0.000 0.000 0.347 42 M C 0.095 176.410 176.300 0.025 0.000 1.123 42 M CA -0.158 55.174 55.300 0.053 0.000 1.035 42 M CB 0.505 33.173 32.600 0.114 0.000 1.484 42 M HN 1.203 nan 8.290 nan 0.000 0.428 43 A N 6.012 128.834 122.820 0.005 0.000 2.409 43 A HA 0.639 4.959 4.320 0.000 0.000 0.267 43 A C -1.136 176.437 177.584 -0.018 0.000 1.127 43 A CA -0.404 51.624 52.037 -0.015 0.000 0.795 43 A CB -0.359 18.629 19.000 -0.020 0.000 1.061 43 A HN 1.035 nan 8.150 nan 0.000 0.502 44 L N -0.090 121.118 121.223 -0.025 0.000 2.556 44 L HA 0.543 4.884 4.340 0.000 0.000 0.257 44 L C 0.182 177.033 176.870 -0.032 0.000 0.955 44 L CA -0.571 54.253 54.840 -0.026 0.000 0.850 44 L CB 1.376 43.426 42.059 -0.015 0.000 1.398 44 L HN 0.718 nan 8.230 nan 0.000 0.412 45 E N 0.024 120.205 120.200 -0.031 0.000 2.442 45 E HA 0.214 4.564 4.350 0.000 0.000 0.195 45 E C 0.369 176.953 176.600 -0.026 0.000 1.030 45 E CA 0.399 56.780 56.400 -0.032 0.000 0.869 45 E CB 0.441 30.123 29.700 -0.030 0.000 0.857 45 E HN 0.512 nan 8.360 nan 0.000 0.505 46 S N 0.114 115.802 115.700 -0.020 0.000 2.556 46 S HA 0.509 4.979 4.470 0.000 0.000 0.271 46 S C -1.538 173.060 174.600 -0.004 0.000 1.135 46 S CA -0.948 57.244 58.200 -0.012 0.000 0.858 46 S CB 0.967 64.161 63.200 -0.010 0.000 1.114 46 S HN 0.153 nan 8.310 nan 0.000 0.468 47 I N 3.709 124.282 120.570 0.005 0.000 2.359 47 I HA 0.450 4.620 4.170 0.000 0.000 0.294 47 I C -1.742 174.386 176.117 0.020 0.000 0.987 47 I CA -2.318 58.992 61.300 0.017 0.000 1.225 47 I CB 0.658 38.675 38.000 0.027 0.000 1.366 47 I HN 0.367 nan 8.210 nan 0.000 0.466 48 P HA -0.312 nan 4.420 nan 0.000 0.219 48 P C 1.334 178.647 177.300 0.022 0.000 1.158 48 P CA 2.277 65.389 63.100 0.021 0.000 0.895 48 P CB 0.172 31.888 31.700 0.027 0.000 0.792 49 A N -1.526 121.311 122.820 0.027 0.000 2.216 49 A HA -0.145 4.175 4.320 0.000 0.000 0.214 49 A C 1.639 179.236 177.584 0.022 0.000 1.160 49 A CA 1.680 53.732 52.037 0.025 0.000 0.725 49 A CB -0.788 18.230 19.000 0.030 0.000 0.784 49 A HN 0.119 nan 8.150 nan 0.000 0.472 50 D N -1.020 119.392 120.400 0.020 0.000 2.463 50 D HA 0.082 4.722 4.640 0.000 0.000 0.237 50 D C 1.996 178.305 176.300 0.014 0.000 1.013 50 D CA 0.761 54.771 54.000 0.016 0.000 0.910 50 D CB -0.290 40.519 40.800 0.014 0.000 1.080 50 D HN 0.446 nan 8.370 nan 0.000 0.498 51 M N 0.747 120.355 119.600 0.013 0.000 2.159 51 M HA -0.108 4.372 4.480 0.000 0.000 0.263 51 M C 1.355 177.665 176.300 0.016 0.000 1.063 51 M CA 1.277 56.584 55.300 0.011 0.000 1.110 51 M CB -0.490 32.115 32.600 0.007 0.000 1.374 51 M HN -0.088 nan 8.290 nan 0.000 0.411 52 R N 1.472 121.983 120.500 0.018 0.000 2.849 52 R HA 0.062 4.402 4.340 0.000 0.000 0.238 52 R C 1.003 177.316 176.300 0.020 0.000 1.403 52 R CA 0.691 56.804 56.100 0.022 0.000 1.303 52 R CB -0.426 29.888 30.300 0.022 0.000 1.191 52 R HN 0.369 nan 8.270 nan 0.000 0.533 53 K N -1.116 119.295 120.400 0.018 0.000 2.645 53 K HA 0.102 4.422 4.320 0.000 0.000 0.203 53 K C 1.059 177.668 176.600 0.016 0.000 1.653 53 K CA 0.581 56.878 56.287 0.016 0.000 1.138 53 K CB -0.045 32.464 32.500 0.015 0.000 1.515 53 K HN 0.093 nan 8.250 nan 0.000 0.592 54 S N 0.546 116.256 115.700 0.016 0.000 2.389 54 S HA -0.119 4.351 4.470 0.000 0.000 0.229 54 S C 1.404 176.013 174.600 0.014 0.000 1.048 54 S CA 1.181 59.389 58.200 0.014 0.000 1.117 54 S CB -1.167 62.041 63.200 0.013 0.000 1.020 54 S HN 0.446 nan 8.310 nan 0.000 0.430 55 G N 3.027 111.838 108.800 0.017 0.000 2.741 55 G HA2 0.480 4.440 3.960 0.000 0.000 0.336 55 G HA3 0.480 4.440 3.960 0.000 0.000 0.336 55 G C -0.307 174.607 174.900 0.024 0.000 1.022 55 G CA -0.762 44.352 45.100 0.022 0.000 1.193 55 G HN 0.253 nan 8.290 nan 0.000 0.455 56 K N 1.045 121.457 120.400 0.020 0.000 2.168 56 K HA 0.446 4.766 4.320 0.000 0.000 0.239 56 K C -0.203 176.409 176.600 0.020 0.000 0.999 56 K CA -0.909 55.389 56.287 0.018 0.000 0.900 56 K CB 2.181 34.688 32.500 0.011 0.000 1.111 56 K HN 0.123 nan 8.250 nan 0.000 0.452 57 V N 1.578 121.503 119.914 0.019 0.000 2.521 57 V HA -0.015 4.105 4.120 0.000 0.000 0.286 57 V C 0.020 176.117 176.094 0.004 0.000 1.034 57 V CA -0.391 61.920 62.300 0.018 0.000 1.045 57 V CB 0.054 31.888 31.823 0.020 0.000 0.974 57 V HN 0.727 nan 8.190 nan 0.000 0.480 58 C N 7.029 126.328 119.300 -0.002 0.000 2.273 58 C HA 0.632 5.092 4.460 0.000 0.000 0.328 58 C C 0.703 175.673 174.990 -0.033 0.000 1.275 58 C CA -0.829 58.180 59.018 -0.016 0.000 1.704 58 C CB -0.146 27.586 27.740 -0.014 0.000 2.326 58 C HN 0.906 nan 8.230 nan 0.000 0.517 59 R N 1.801 122.276 120.500 -0.042 0.000 2.923 59 R HA 0.579 4.919 4.340 0.000 0.000 0.252 59 R C 0.042 176.292 176.300 -0.084 0.000 1.130 59 R CA -0.946 55.114 56.100 -0.067 0.000 1.043 59 R CB 1.025 31.287 30.300 -0.062 0.000 1.205 59 R HN 0.822 nan 8.270 nan 0.000 0.495 60 M N 0.941 120.466 119.600 -0.126 0.000 2.234 60 M HA -0.013 4.467 4.480 0.000 0.000 0.326 60 M C -0.568 175.682 176.300 -0.084 0.000 1.077 60 M CA 1.044 56.272 55.300 -0.120 0.000 1.052 60 M CB 0.598 33.098 32.600 -0.167 0.000 1.607 60 M HN 0.394 nan 8.290 nan 0.000 0.445 61 S N 2.300 117.960 115.700 -0.067 0.000 2.617 61 S HA 0.104 4.574 4.470 0.000 0.000 0.269 61 S C -0.586 173.986 174.600 -0.047 0.000 1.292 61 S CA -0.581 57.589 58.200 -0.051 0.000 1.010 61 S CB 0.907 64.081 63.200 -0.043 0.000 0.944 61 S HN 0.791 nan 8.310 nan 0.000 0.536 62 D N 2.089 122.467 120.400 -0.038 0.000 2.401 62 D HA 0.154 4.794 4.640 0.000 0.000 0.254 62 D C -1.559 174.724 176.300 -0.029 0.000 1.192 62 D CA -1.651 52.330 54.000 -0.032 0.000 0.885 62 D CB 0.866 41.651 40.800 -0.026 0.000 1.147 62 D HN 0.041 nan 8.370 nan 0.000 0.478 63 P HA -0.280 nan 4.420 nan 0.000 0.216 63 P C 1.353 178.641 177.300 -0.019 0.000 1.167 63 P CA 1.637 64.724 63.100 -0.022 0.000 0.933 63 P CB 0.068 31.759 31.700 -0.016 0.000 0.793 64 K N -0.792 119.599 120.400 -0.016 0.000 2.071 64 K HA -0.279 4.041 4.320 0.000 0.000 0.217 64 K C 2.041 178.630 176.600 -0.019 0.000 1.054 64 K CA 2.271 58.549 56.287 -0.015 0.000 0.937 64 K CB -0.884 31.607 32.500 -0.014 0.000 0.719 64 K HN 0.048 nan 8.250 nan 0.000 0.454 65 M N 0.935 120.522 119.600 -0.022 0.000 2.088 65 M HA -0.242 4.238 4.480 0.000 0.000 0.256 65 M C 2.107 178.391 176.300 -0.027 0.000 1.071 65 M CA 1.779 57.064 55.300 -0.026 0.000 1.097 65 M CB -0.504 32.079 32.600 -0.029 0.000 1.315 65 M HN 0.258 nan 8.290 nan 0.000 0.406 66 I N -0.117 120.438 120.570 -0.026 0.000 2.163 66 I HA -0.304 3.866 4.170 0.000 0.000 0.240 66 I C 2.385 178.490 176.117 -0.020 0.000 1.081 66 I CA 1.283 62.568 61.300 -0.024 0.000 1.353 66 I CB -0.554 37.430 38.000 -0.026 0.000 1.054 66 I HN 0.246 nan 8.210 nan 0.000 0.407 67 K N 1.485 121.874 120.400 -0.017 0.000 2.077 67 K HA -0.269 4.051 4.320 0.000 0.000 0.213 67 K C 1.566 178.158 176.600 -0.013 0.000 1.051 67 K CA 2.167 58.447 56.287 -0.013 0.000 0.929 67 K CB -0.484 32.010 32.500 -0.011 0.000 0.715 67 K HN 0.235 nan 8.250 nan 0.000 0.451 68 D N 0.067 120.457 120.400 -0.016 0.000 2.103 68 D HA -0.175 4.465 4.640 0.000 0.000 0.190 68 D C 2.041 178.330 176.300 -0.019 0.000 0.997 68 D CA 1.828 55.818 54.000 -0.017 0.000 0.833 68 D CB -0.332 40.456 40.800 -0.021 0.000 0.961 68 D HN 0.304 nan 8.370 nan 0.000 0.447 69 I N 0.859 121.414 120.570 -0.024 0.000 2.208 69 I HA -0.289 3.881 4.170 0.000 0.000 0.245 69 I C 2.428 178.536 176.117 -0.016 0.000 1.097 69 I CA 1.219 62.504 61.300 -0.026 0.000 1.363 69 I CB -0.320 37.661 38.000 -0.032 0.000 1.051 69 I HN 0.095 nan 8.210 nan 0.000 0.413 70 M N -1.665 117.928 119.600 -0.012 0.000 2.558 70 M HA 0.009 4.489 4.480 0.000 0.000 0.255 70 M C 1.095 177.393 176.300 -0.004 0.000 1.113 70 M CA 1.568 56.865 55.300 -0.005 0.000 1.097 70 M CB -0.582 32.016 32.600 -0.004 0.000 1.426 70 M HN 0.077 nan 8.290 nan 0.000 0.488 71 N N 0.726 119.422 118.700 -0.007 0.000 2.314 71 N HA 0.069 4.809 4.740 0.000 0.000 0.200 71 N C 0.122 175.629 175.510 -0.005 0.000 1.135 71 N CA 0.260 53.307 53.050 -0.005 0.000 0.835 71 N CB 0.387 38.870 38.487 -0.006 0.000 0.989 71 N HN 0.540 nan 8.380 nan 0.000 0.478 72 S N -0.624 115.073 115.700 -0.005 0.000 2.941 72 S HA 0.247 4.717 4.470 0.000 0.000 0.251 72 S C -0.340 174.260 174.600 -0.001 0.000 1.029 72 S CA -0.584 57.613 58.200 -0.004 0.000 1.062 72 S CB 0.136 63.330 63.200 -0.009 0.000 0.977 72 S HN 0.000 nan 8.310 nan 0.000 0.552 73 V N -2.299 117.616 119.914 0.002 0.000 3.098 73 V HA 0.669 4.789 4.120 0.000 0.000 0.294 73 V C 0.468 176.567 176.094 0.007 0.000 1.351 73 V CA -0.195 62.108 62.300 0.006 0.000 0.999 73 V CB 1.175 33.002 31.823 0.007 0.000 1.104 73 V HN 0.056 nan 8.190 nan 0.000 0.438 74 S N 3.454 119.159 115.700 0.009 0.000 2.362 74 S HA 0.187 4.657 4.470 0.000 0.000 0.221 74 S C 1.081 175.689 174.600 0.014 0.000 1.032 74 S CA 1.147 59.353 58.200 0.010 0.000 0.973 74 S CB -0.541 62.665 63.200 0.009 0.000 0.849 74 S HN 1.042 nan 8.310 nan 0.000 0.465 75 I N 1.613 122.191 120.570 0.014 0.000 3.045 75 I HA 0.228 4.398 4.170 0.000 0.000 0.288 75 I C -2.294 173.839 176.117 0.026 0.000 1.238 75 I CA -1.781 59.528 61.300 0.016 0.000 1.396 75 I CB -0.156 37.847 38.000 0.005 0.000 1.355 75 I HN 0.071 nan 8.210 nan 0.000 0.601 76 P HA 0.185 nan 4.420 nan 0.000 0.272 76 P C -0.823 176.515 177.300 0.063 0.000 1.240 76 P CA -0.283 62.869 63.100 0.087 0.000 0.791 76 P CB 1.293 33.119 31.700 0.210 0.000 0.978 77 V N 2.215 122.180 119.914 0.084 0.000 2.577 77 V HA 0.340 4.460 4.120 0.000 0.000 0.303 77 V C 0.430 176.569 176.094 0.074 0.000 1.042 77 V CA -0.482 61.848 62.300 0.049 0.000 0.872 77 V CB 1.559 33.396 31.823 0.023 0.000 0.998 77 V HN 0.481 nan 8.190 nan 0.000 0.423 78 M N 3.543 123.172 119.600 0.049 0.000 2.573 78 M HA 0.900 5.380 4.480 0.000 0.000 0.309 78 M C -0.101 176.205 176.300 0.010 0.000 1.202 78 M CA -0.537 54.794 55.300 0.051 0.000 0.975 78 M CB 2.013 34.645 32.600 0.054 0.000 1.600 78 M HN 0.703 nan 8.290 nan 0.000 0.479 79 A N 1.284 124.090 122.820 -0.023 0.000 2.594 79 A HA 0.769 5.089 4.320 0.000 0.000 0.291 79 A C -1.453 176.087 177.584 -0.072 0.000 1.105 79 A CA -0.872 51.138 52.037 -0.045 0.000 0.694 79 A CB 1.822 20.789 19.000 -0.056 0.000 1.291 79 A HN 0.792 nan 8.150 nan 0.000 0.410 80 K N -0.106 120.253 120.400 -0.068 0.000 2.203 80 K HA 0.701 5.021 4.320 0.000 0.000 0.251 80 K C -0.825 175.722 176.600 -0.088 0.000 0.944 80 K CA -0.583 55.660 56.287 -0.074 0.000 0.829 80 K CB 2.119 34.585 32.500 -0.056 0.000 1.125 80 K HN 0.863 nan 8.250 nan 0.000 0.430 81 V N -1.051 118.814 119.914 -0.082 0.000 3.007 81 V HA 0.568 4.688 4.120 0.000 0.000 0.311 81 V C -0.589 175.466 176.094 -0.065 0.000 1.120 81 V CA -1.354 60.893 62.300 -0.089 0.000 0.980 81 V CB 1.773 33.554 31.823 -0.069 0.000 1.033 81 V HN 0.676 nan 8.190 nan 0.000 0.429 82 R N 1.597 122.049 120.500 -0.081 0.000 2.594 82 R HA 0.498 4.838 4.340 0.000 0.000 0.272 82 R C -0.121 176.138 176.300 -0.069 0.000 1.074 82 R CA -0.450 55.605 56.100 -0.075 0.000 1.105 82 R CB 0.751 31.015 30.300 -0.060 0.000 1.008 82 R HN 0.710 nan 8.270 nan 0.000 0.472 83 I N 2.203 122.676 120.570 -0.162 0.000 2.741 83 I HA -0.170 4.000 4.170 0.000 0.000 0.288 83 I C 1.412 177.385 176.117 -0.240 0.000 1.192 83 I CA 1.453 62.602 61.300 -0.251 0.000 1.426 83 I CB 0.385 38.109 38.000 -0.460 0.000 1.367 83 I HN 1.036 nan 8.210 nan 0.000 0.563 84 G N 4.568 113.282 108.800 -0.144 0.000 2.205 84 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 84 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 84 G C 0.579 175.442 174.900 -0.062 0.000 0.980 84 G CA -0.101 44.962 45.100 -0.062 0.000 0.632 84 G HN 0.765 nan 8.290 nan 0.000 0.533 85 H N 1.516 120.496 119.070 -0.150 0.000 2.998 85 H HA 0.337 4.893 4.556 0.000 0.000 0.241 85 H C 1.810 177.060 175.328 -0.131 0.000 1.852 85 H CA -0.264 55.645 56.048 -0.230 0.000 1.419 85 H CB -0.961 28.699 29.762 -0.170 0.000 1.793 85 H HN 0.445 nan 8.280 nan 0.000 0.553 86 F N 0.944 121.015 119.950 0.202 0.000 2.161 86 F HA -0.186 4.341 4.527 0.000 0.000 0.300 86 F C 1.824 177.849 175.800 0.375 0.000 1.089 86 F CA 0.589 58.761 58.000 0.287 0.000 1.282 86 F CB -1.227 37.932 39.000 0.265 0.000 1.010 86 F HN 0.137 nan 8.300 nan 0.000 0.485 87 V N 0.611 120.741 119.914 0.359 0.000 2.427 87 V HA -0.246 3.874 4.120 0.000 0.000 0.248 87 V C 2.521 178.789 176.094 0.290 0.000 1.051 87 V CA 2.127 64.657 62.300 0.384 0.000 1.048 87 V CB -0.777 31.195 31.823 0.249 0.000 0.666 87 V HN 0.392 nan 8.190 nan 0.000 0.456 88 E N 0.036 120.360 120.200 0.207 0.000 2.085 88 E HA -0.251 4.099 4.350 0.000 0.000 0.194 88 E C 2.326 178.939 176.600 0.021 0.000 0.994 88 E CA 1.446 57.770 56.400 -0.126 0.000 0.801 88 E CB -0.275 29.110 29.700 -0.525 0.000 0.743 88 E HN 0.609 nan 8.360 nan 0.000 0.453 89 A N 0.809 123.701 122.820 0.119 0.000 1.877 89 A HA -0.273 4.047 4.320 0.000 0.000 0.216 89 A C 2.028 179.781 177.584 0.282 0.000 1.186 89 A CA 1.587 53.673 52.037 0.081 0.000 0.620 89 A CB -0.581 18.379 19.000 -0.067 0.000 0.822 89 A HN 0.218 nan 8.150 nan 0.000 0.443 90 Q N -0.529 119.590 119.800 0.532 0.000 2.096 90 Q HA -0.190 4.150 4.340 0.000 0.000 0.208 90 Q C 1.983 178.133 176.000 0.250 0.000 0.993 90 Q CA 1.862 57.957 55.803 0.487 0.000 0.862 90 Q CB -0.398 28.551 28.738 0.352 0.000 0.915 90 Q HN 0.743 nan 8.270 nan 0.000 0.416 91 I N 0.028 120.699 120.570 0.168 0.000 2.567 91 I HA -0.258 3.912 4.170 0.000 0.000 0.257 91 I C 1.938 178.089 176.117 0.056 0.000 1.184 91 I CA 0.990 62.342 61.300 0.087 0.000 1.451 91 I CB -0.078 37.949 38.000 0.044 0.000 1.089 91 I HN 0.280 nan 8.210 nan 0.000 0.441 92 I N -0.359 120.243 120.570 0.054 0.000 3.265 92 I HA -0.119 4.051 4.170 0.000 0.000 0.282 92 I C 2.348 178.475 176.117 0.018 0.000 1.207 92 I CA 0.421 61.724 61.300 0.005 0.000 1.449 92 I CB -0.029 37.939 38.000 -0.052 0.000 1.121 92 I HN 0.171 nan 8.210 nan 0.000 0.442 93 E N 1.462 121.714 120.200 0.087 0.000 2.049 93 E HA -0.282 4.069 4.350 0.000 0.000 0.198 93 E C 2.279 178.921 176.600 0.070 0.000 1.007 93 E CA 1.652 58.119 56.400 0.112 0.000 0.809 93 E CB 0.002 29.861 29.700 0.265 0.000 0.749 93 E HN 0.476 nan 8.360 nan 0.000 0.450 94 A N 1.078 123.945 122.820 0.078 0.000 1.892 94 A HA -0.219 4.101 4.320 0.000 0.000 0.218 94 A C 2.108 179.708 177.584 0.026 0.000 1.188 94 A CA 1.423 53.489 52.037 0.049 0.000 0.631 94 A CB -0.727 18.303 19.000 0.051 0.000 0.822 94 A HN 0.348 nan 8.150 nan 0.000 0.447 95 L N -0.624 120.611 121.223 0.019 0.000 2.349 95 L HA -0.106 4.234 4.340 0.000 0.000 0.220 95 L C 0.771 177.640 176.870 -0.002 0.000 1.130 95 L CA 2.194 57.036 54.840 0.004 0.000 0.791 95 L CB -0.964 41.092 42.059 -0.006 0.000 0.918 95 L HN 0.639 nan 8.230 nan 0.000 0.444 96 E N -1.421 118.778 120.200 -0.002 0.000 2.957 96 E HA -0.174 4.176 4.350 0.000 0.000 0.287 96 E C 0.301 176.887 176.600 -0.023 0.000 0.976 96 E CA 0.420 56.813 56.400 -0.012 0.000 0.907 96 E CB -2.176 27.519 29.700 -0.008 0.000 1.456 96 E HN 0.462 nan 8.360 nan 0.000 0.421 97 V N -2.263 117.634 119.914 -0.029 0.000 3.332 97 V HA -0.028 4.092 4.120 0.000 0.000 0.305 97 V C 1.386 177.444 176.094 -0.059 0.000 1.114 97 V CA 0.599 62.879 62.300 -0.034 0.000 1.194 97 V CB 0.866 32.662 31.823 -0.045 0.000 1.027 97 V HN 0.050 nan 8.190 nan 0.000 0.492 98 D N -0.191 120.191 120.400 -0.031 0.000 2.202 98 D HA 0.101 4.741 4.640 0.000 0.000 0.214 98 D C -0.248 175.876 176.300 -0.294 0.000 0.967 98 D CA 1.615 55.551 54.000 -0.106 0.000 0.871 98 D CB 0.244 41.094 40.800 0.082 0.000 1.020 98 D HN 0.668 nan 8.370 nan 0.000 0.474 99 Y N 0.032 120.265 120.300 -0.111 0.000 2.425 99 Y HA 0.461 5.011 4.550 0.000 0.000 0.344 99 Y C 0.085 175.842 175.900 -0.237 0.000 0.969 99 Y CA -0.721 57.285 58.100 -0.157 0.000 1.052 99 Y CB 1.896 40.289 38.460 -0.110 0.000 1.215 99 Y HN -0.259 nan 8.280 nan 0.000 0.451 100 I N 2.587 122.973 120.570 -0.307 0.000 2.460 100 I HA 0.260 4.430 4.170 0.000 0.000 0.298 100 I C -0.848 175.031 176.117 -0.397 0.000 0.989 100 I CA -0.606 60.392 61.300 -0.504 0.000 1.173 100 I CB 1.610 38.961 38.000 -1.082 0.000 1.338 100 I HN 0.565 nan 8.210 nan 0.000 0.456 101 D N 5.756 126.028 120.400 -0.212 0.000 2.462 101 D HA 0.085 4.725 4.640 0.000 0.000 0.245 101 D C -0.343 175.940 176.300 -0.029 0.000 1.122 101 D CA -0.373 53.577 54.000 -0.084 0.000 0.864 101 D CB 1.000 41.756 40.800 -0.074 0.000 1.098 101 D HN 0.417 nan 8.370 nan 0.000 0.541 102 E N 2.701 122.962 120.200 0.102 0.000 1.795 102 E HA 0.073 4.423 4.350 0.000 0.000 0.261 102 E C -0.818 175.808 176.600 0.044 0.000 1.238 102 E CA -0.029 56.445 56.400 0.124 0.000 1.001 102 E CB 0.172 30.017 29.700 0.241 0.000 1.065 102 E HN 0.206 nan 8.360 nan 0.000 0.418 103 S N 3.364 119.054 115.700 -0.016 0.000 2.429 103 S HA 0.039 4.509 4.470 0.000 0.000 0.302 103 S C 1.053 175.621 174.600 -0.053 0.000 1.115 103 S CA -0.828 57.346 58.200 -0.043 0.000 1.095 103 S CB 1.006 64.168 63.200 -0.064 0.000 0.987 103 S HN 0.596 nan 8.310 nan 0.000 0.474 104 E N 4.793 124.968 120.200 -0.041 0.000 2.472 104 E HA -0.063 4.287 4.350 0.000 0.000 0.200 104 E C 1.162 177.737 176.600 -0.041 0.000 1.046 104 E CA 0.707 57.075 56.400 -0.053 0.000 0.871 104 E CB -0.386 29.307 29.700 -0.012 0.000 0.806 104 E HN 0.497 nan 8.360 nan 0.000 0.533 105 V N 1.123 121.016 119.914 -0.035 0.000 2.871 105 V HA -0.028 4.093 4.120 0.000 0.000 0.256 105 V C 1.637 177.717 176.094 -0.025 0.000 1.082 105 V CA 0.702 62.990 62.300 -0.020 0.000 1.105 105 V CB -0.434 31.377 31.823 -0.021 0.000 0.713 105 V HN 0.169 nan 8.190 nan 0.000 0.473 106 L N -0.687 120.509 121.223 -0.045 0.000 2.469 106 L HA 0.308 4.648 4.340 0.000 0.000 0.253 106 L C 0.654 177.486 176.870 -0.063 0.000 1.143 106 L CA -0.341 54.470 54.840 -0.048 0.000 0.804 106 L CB 0.285 42.307 42.059 -0.061 0.000 1.214 106 L HN -0.052 nan 8.230 nan 0.000 0.476 107 T N 1.790 116.314 114.554 -0.050 0.000 2.769 107 T HA 0.174 4.525 4.350 0.000 0.000 0.293 107 T C -2.277 172.334 174.700 -0.148 0.000 0.931 107 T CA -0.820 61.249 62.100 -0.052 0.000 1.139 107 T CB 0.469 69.339 68.868 0.003 0.000 0.881 107 T HN 0.276 nan 8.240 nan 0.000 0.532 108 P HA 0.178 nan 4.420 nan 0.000 0.269 108 P C 0.051 177.106 177.300 -0.408 0.000 1.217 108 P CA -0.130 62.643 63.100 -0.545 0.000 0.783 108 P CB 0.531 31.487 31.700 -1.240 0.000 0.898 109 A N 0.751 123.366 122.820 -0.341 0.000 2.192 109 A HA 0.157 4.477 4.320 0.000 0.000 0.208 109 A C 0.340 177.788 177.584 -0.226 0.000 1.220 109 A CA 0.640 52.553 52.037 -0.207 0.000 0.900 109 A CB 0.084 19.012 19.000 -0.120 0.000 0.937 109 A HN 0.468 nan 8.150 nan 0.000 0.487 110 D N -1.907 118.312 120.400 -0.302 0.000 2.575 110 D HA 0.301 4.941 4.640 0.000 0.000 0.250 110 D C -0.640 175.501 176.300 -0.265 0.000 1.279 110 D CA -0.530 53.370 54.000 -0.167 0.000 0.925 110 D CB 0.744 41.514 40.800 -0.049 0.000 1.261 110 D HN 0.293 nan 8.370 nan 0.000 0.567 111 W N 2.054 123.327 121.300 -0.046 0.000 3.077 111 W HA 0.047 4.707 4.660 0.000 0.000 0.245 111 W C 1.658 178.134 176.519 -0.071 0.000 1.316 111 W CA 0.177 57.487 57.345 -0.057 0.000 1.537 111 W CB 0.701 30.139 29.460 -0.037 0.000 1.131 111 W HN 0.321 nan 8.180 nan 0.000 0.695 112 T N -2.829 111.764 114.554 0.064 0.000 2.966 112 T HA 0.104 4.454 4.350 0.000 0.000 0.254 112 T C -0.268 174.227 174.700 -0.342 0.000 0.961 112 T CA 0.267 62.294 62.100 -0.121 0.000 0.915 112 T CB 0.213 68.986 68.868 -0.158 0.000 1.186 112 T HN -0.178 nan 8.240 nan 0.000 0.505 113 H N 1.249 120.349 119.070 0.051 0.000 2.782 113 H HA 0.414 4.970 4.556 0.000 0.000 0.347 113 H C -0.734 174.614 175.328 0.033 0.000 1.038 113 H CA -0.595 55.502 56.048 0.081 0.000 1.255 113 H CB 1.164 30.978 29.762 0.086 0.000 1.623 113 H HN 0.197 nan 8.280 nan 0.000 0.525 114 H N 1.094 120.230 119.070 0.109 0.000 2.408 114 H HA 0.275 4.831 4.556 0.000 0.000 0.352 114 H C 0.893 176.275 175.328 0.091 0.000 1.607 114 H CA -0.119 55.963 56.048 0.056 0.000 1.445 114 H CB 0.872 30.639 29.762 0.008 0.000 1.664 114 H HN 0.420 nan 8.280 nan 0.000 0.605 115 I N 0.358 121.036 120.570 0.179 0.000 2.662 115 I HA 0.049 4.219 4.170 0.000 0.000 0.291 115 I C 0.355 176.495 176.117 0.039 0.000 1.046 115 I CA 0.046 61.419 61.300 0.122 0.000 1.361 115 I CB 0.667 38.667 38.000 0.001 0.000 1.429 115 I HN 0.498 nan 8.210 nan 0.000 0.558 116 E N 4.223 124.481 120.200 0.095 0.000 1.932 116 E HA 0.104 4.454 4.350 0.000 0.000 0.259 116 E C 0.293 176.951 176.600 0.097 0.000 1.099 116 E CA -0.100 56.332 56.400 0.053 0.000 0.970 116 E CB 0.371 30.082 29.700 0.018 0.000 1.143 116 E HN 0.385 nan 8.360 nan 0.000 0.441 117 K N 1.296 121.632 120.400 -0.107 0.000 2.296 117 K HA -0.067 4.253 4.320 0.000 0.000 0.200 117 K C 0.912 177.556 176.600 0.075 0.000 1.048 117 K CA 0.406 56.512 56.287 -0.302 0.000 0.966 117 K CB 0.281 32.319 32.500 -0.770 0.000 0.754 117 K HN 0.289 nan 8.250 nan 0.000 0.466 118 D N 1.799 122.236 120.400 0.061 0.000 2.133 118 D HA -0.167 4.473 4.640 0.000 0.000 0.195 118 D C 1.360 177.712 176.300 0.087 0.000 0.997 118 D CA 1.266 55.314 54.000 0.081 0.000 0.840 118 D CB 0.039 40.856 40.800 0.027 0.000 0.947 118 D HN 0.180 nan 8.370 nan 0.000 0.452 119 K N -0.497 119.937 120.400 0.056 0.000 2.555 119 K HA -0.005 4.315 4.320 0.000 0.000 0.193 119 K C 0.232 176.703 176.600 -0.214 0.000 1.032 119 K CA 0.175 56.395 56.287 -0.113 0.000 1.004 119 K CB 0.119 32.471 32.500 -0.247 0.000 0.804 119 K HN 0.141 nan 8.250 nan 0.000 0.496 120 F N 0.565 120.545 119.950 0.050 0.000 2.440 120 F HA 0.223 4.750 4.527 0.000 0.000 0.328 120 F C 1.387 177.252 175.800 0.107 0.000 1.070 120 F CA -0.816 57.257 58.000 0.122 0.000 1.011 120 F CB 1.176 40.349 39.000 0.289 0.000 1.226 120 F HN -0.372 nan 8.300 nan 0.000 0.491 121 K N 0.518 121.079 120.400 0.267 0.000 2.334 121 K HA 0.213 4.533 4.320 0.000 0.000 0.195 121 K C 0.005 176.682 176.600 0.128 0.000 1.045 121 K CA 0.338 56.715 56.287 0.150 0.000 1.004 121 K CB 0.160 32.705 32.500 0.076 0.000 0.837 121 K HN 0.271 nan 8.250 nan 0.000 0.510 122 V N 5.251 125.269 119.914 0.173 0.000 2.686 122 V HA 0.096 4.216 4.120 0.000 0.000 0.295 122 V C -2.166 173.970 176.094 0.070 0.000 1.055 122 V CA -1.578 60.741 62.300 0.033 0.000 1.050 122 V CB 0.905 32.700 31.823 -0.046 0.000 0.984 122 V HN 0.093 nan 8.190 nan 0.000 0.482 123 P HA 0.246 nan 4.420 nan 0.000 0.276 123 P C -1.022 176.305 177.300 0.046 0.000 1.235 123 P CA -0.049 63.056 63.100 0.009 0.000 0.772 123 P CB 0.445 32.056 31.700 -0.148 0.000 0.871 124 F N 1.918 121.879 119.950 0.018 0.000 2.440 124 F HA 0.469 4.996 4.527 0.000 0.000 0.328 124 F C 0.593 176.421 175.800 0.046 0.000 1.070 124 F CA -0.634 57.377 58.000 0.018 0.000 1.011 124 F CB 1.777 40.769 39.000 -0.012 0.000 1.226 124 F HN 0.067 nan 8.300 nan 0.000 0.491 125 V N 2.379 122.409 119.914 0.193 0.000 2.735 125 V HA 0.742 4.862 4.120 0.000 0.000 0.310 125 V C -1.380 174.764 176.094 0.083 0.000 1.061 125 V CA -0.491 61.870 62.300 0.103 0.000 0.913 125 V CB 1.414 33.258 31.823 0.034 0.000 1.005 125 V HN 0.880 nan 8.190 nan 0.000 0.428 126 C N 3.922 123.248 119.300 0.043 0.000 2.994 126 C HA 0.847 5.307 4.460 0.000 0.000 0.305 126 C C 0.569 175.549 174.990 -0.016 0.000 1.251 126 C CA -0.452 58.583 59.018 0.028 0.000 1.478 126 C CB 1.636 29.401 27.740 0.041 0.000 1.922 126 C HN 1.219 nan 8.230 nan 0.000 0.472 127 G N 0.805 109.593 108.800 -0.019 0.000 2.420 127 G HA2 0.690 4.650 3.960 0.000 0.000 0.284 127 G HA3 0.690 4.650 3.960 0.000 0.000 0.284 127 G C -0.717 174.167 174.900 -0.026 0.000 1.177 127 G CA 0.141 45.226 45.100 -0.026 0.000 0.841 127 G HN 1.342 nan 8.290 nan 0.000 0.527 128 A N 1.334 124.133 122.820 -0.035 0.000 2.549 128 A HA 0.706 5.026 4.320 0.000 0.000 0.297 128 A C 0.264 177.746 177.584 -0.170 0.000 1.061 128 A CA -0.796 51.194 52.037 -0.078 0.000 0.690 128 A CB 1.582 20.550 19.000 -0.052 0.000 1.287 128 A HN 0.735 nan 8.150 nan 0.000 0.402 129 K N 0.096 120.318 120.400 -0.296 0.000 2.374 129 K HA 0.384 4.704 4.320 0.000 0.000 0.202 129 K C -0.520 175.883 176.600 -0.329 0.000 1.040 129 K CA 0.454 56.344 56.287 -0.663 0.000 1.085 129 K CB 0.362 32.336 32.500 -0.878 0.000 0.873 129 K HN 0.707 nan 8.250 nan 0.000 0.539 130 D N -1.279 119.024 120.400 -0.161 0.000 2.653 130 D HA 0.004 4.644 4.640 0.000 0.000 0.258 130 D C 0.345 176.615 176.300 -0.049 0.000 1.252 130 D CA -0.897 53.055 54.000 -0.079 0.000 0.777 130 D CB 0.521 41.281 40.800 -0.066 0.000 1.339 130 D HN -0.139 nan 8.370 nan 0.000 0.422 131 L N 1.442 122.649 121.223 -0.026 0.000 1.978 131 L HA 0.056 4.396 4.340 0.000 0.000 0.218 131 L C 2.210 179.065 176.870 -0.024 0.000 1.075 131 L CA 3.036 57.866 54.840 -0.017 0.000 0.767 131 L CB -1.232 40.822 42.059 -0.008 0.000 0.890 131 L HN 0.792 nan 8.230 nan 0.000 0.434 132 G N -1.366 107.418 108.800 -0.027 0.000 2.545 132 G HA2 -0.392 3.568 3.960 0.000 0.000 0.217 132 G HA3 -0.392 3.568 3.960 0.000 0.000 0.217 132 G C 1.468 176.342 174.900 -0.043 0.000 1.218 132 G CA 0.903 45.985 45.100 -0.030 0.000 0.787 132 G HN 0.551 nan 8.290 nan 0.000 0.571 133 E N 0.356 120.525 120.200 -0.052 0.000 2.108 133 E HA -0.229 4.121 4.350 0.000 0.000 0.203 133 E C 2.792 179.349 176.600 -0.072 0.000 1.022 133 E CA 1.454 57.812 56.400 -0.070 0.000 0.823 133 E CB -0.344 29.311 29.700 -0.075 0.000 0.744 133 E HN 0.374 nan 8.360 nan 0.000 0.456 134 A N 0.820 123.610 122.820 -0.051 0.000 1.851 134 A HA -0.213 4.107 4.320 0.000 0.000 0.216 134 A C 2.247 179.814 177.584 -0.028 0.000 1.195 134 A CA 1.682 53.701 52.037 -0.031 0.000 0.622 134 A CB -0.874 18.120 19.000 -0.010 0.000 0.831 134 A HN 0.332 nan 8.150 nan 0.000 0.444 135 L N -1.243 119.963 121.223 -0.028 0.000 2.012 135 L HA -0.225 4.115 4.340 0.000 0.000 0.210 135 L C 2.925 179.768 176.870 -0.045 0.000 1.073 135 L CA 1.685 56.508 54.840 -0.028 0.000 0.748 135 L CB -0.611 41.432 42.059 -0.026 0.000 0.891 135 L HN 0.395 nan 8.230 nan 0.000 0.431 136 R N -0.418 120.047 120.500 -0.059 0.000 2.103 136 R HA -0.152 4.188 4.340 0.000 0.000 0.242 136 R C 2.470 178.709 176.300 -0.102 0.000 1.142 136 R CA 1.163 57.216 56.100 -0.078 0.000 0.960 136 R CB -0.269 29.975 30.300 -0.093 0.000 0.858 136 R HN 0.327 nan 8.270 nan 0.000 0.439 137 R N 0.550 120.980 120.500 -0.116 0.000 2.075 137 R HA -0.032 4.308 4.340 0.000 0.000 0.232 137 R C 2.287 178.560 176.300 -0.045 0.000 1.126 137 R CA 1.094 57.123 56.100 -0.117 0.000 0.963 137 R CB -0.560 29.678 30.300 -0.104 0.000 0.858 137 R HN 0.308 nan 8.270 nan 0.000 0.435 138 I N 1.368 121.929 120.570 -0.016 0.000 2.142 138 I HA -0.294 3.876 4.170 0.000 0.000 0.240 138 I C 2.152 178.253 176.117 -0.027 0.000 1.078 138 I CA 1.553 62.865 61.300 0.021 0.000 1.343 138 I CB -0.449 37.569 38.000 0.029 0.000 1.046 138 I HN 0.165 nan 8.210 nan 0.000 0.405 139 N N 1.084 119.751 118.700 -0.055 0.000 2.348 139 N HA -0.252 4.488 4.740 0.000 0.000 0.185 139 N C 1.631 177.105 175.510 -0.059 0.000 1.019 139 N CA 1.377 54.383 53.050 -0.072 0.000 0.880 139 N CB -0.085 38.365 38.487 -0.061 0.000 0.965 139 N HN 0.325 nan 8.380 nan 0.000 0.437 140 E N -1.639 118.531 120.200 -0.051 0.000 2.478 140 E HA 0.137 4.487 4.350 0.000 0.000 0.194 140 E C 0.470 177.045 176.600 -0.041 0.000 1.045 140 E CA 0.394 56.766 56.400 -0.046 0.000 0.868 140 E CB 0.023 29.683 29.700 -0.066 0.000 0.885 140 E HN 0.524 nan 8.360 nan 0.000 0.505 141 G N 0.276 109.071 108.800 -0.008 0.000 2.159 141 G HA2 -0.208 3.752 3.960 0.000 0.000 0.170 141 G HA3 -0.208 3.752 3.960 0.000 0.000 0.170 141 G C 0.162 175.137 174.900 0.124 0.000 1.007 141 G CA -0.174 44.960 45.100 0.058 0.000 0.672 141 G HN 0.372 nan 8.290 nan 0.000 0.507 142 A N 0.317 123.204 122.820 0.112 0.000 2.451 142 A HA 0.782 5.102 4.320 0.000 0.000 0.266 142 A C 1.551 179.291 177.584 0.260 0.000 1.119 142 A CA 1.130 53.263 52.037 0.160 0.000 0.786 142 A CB 0.688 19.749 19.000 0.101 0.000 1.061 142 A HN 1.699 nan 8.150 nan 0.000 0.503 143 A N 3.008 125.962 122.820 0.223 0.000 1.970 143 A HA 0.340 4.660 4.320 0.000 0.000 0.216 143 A C 0.950 178.589 177.584 0.092 0.000 1.170 143 A CA 1.532 53.634 52.037 0.107 0.000 0.645 143 A CB -0.135 18.889 19.000 0.041 0.000 0.816 143 A HN 1.082 nan 8.150 nan 0.000 0.447 144 M N -0.908 118.760 119.600 0.113 0.000 2.550 144 M HA 0.677 5.157 4.480 0.000 0.000 0.292 144 M C -2.210 174.135 176.300 0.076 0.000 1.221 144 M CA -0.539 54.803 55.300 0.070 0.000 0.873 144 M CB 1.929 34.534 32.600 0.009 0.000 1.727 144 M HN 0.062 nan 8.290 nan 0.000 0.459 145 I N 2.672 123.290 120.570 0.079 0.000 2.769 145 I HA 0.571 4.741 4.170 0.000 0.000 0.298 145 I C -1.143 175.041 176.117 0.111 0.000 1.128 145 I CA -0.954 60.392 61.300 0.076 0.000 1.031 145 I CB 2.685 40.731 38.000 0.077 0.000 1.235 145 I HN 0.828 nan 8.210 nan 0.000 0.423 146 R N 1.469 122.005 120.500 0.060 0.000 2.795 146 R HA 0.614 4.954 4.340 0.000 0.000 0.275 146 R C -0.601 175.734 176.300 0.059 0.000 0.981 146 R CA -0.854 55.298 56.100 0.085 0.000 0.917 146 R CB 1.310 31.564 30.300 -0.077 0.000 1.202 146 R HN 0.609 nan 8.270 nan 0.000 0.469 147 T N -0.979 113.639 114.554 0.107 0.000 2.900 147 T HA 0.151 4.501 4.350 0.000 0.000 0.307 147 T C 0.633 175.413 174.700 0.133 0.000 1.065 147 T CA -0.511 61.679 62.100 0.151 0.000 1.105 147 T CB 1.224 70.206 68.868 0.189 0.000 0.979 147 T HN 0.647 nan 8.240 nan 0.000 0.544 148 K N 1.826 122.368 120.400 0.237 0.000 1.991 148 K HA 0.322 4.642 4.320 0.000 0.000 0.208 148 K C 1.385 178.073 176.600 0.147 0.000 1.038 148 K CA 0.752 57.138 56.287 0.164 0.000 0.943 148 K CB -0.943 31.653 32.500 0.160 0.000 0.736 148 K HN 1.071 nan 8.250 nan 0.000 0.440 149 G N 1.696 110.602 108.800 0.177 0.000 2.915 149 G HA2 -0.232 3.728 3.960 0.000 0.000 0.337 149 G HA3 -0.232 3.728 3.960 0.000 0.000 0.337 149 G C -0.775 174.135 174.900 0.016 0.000 1.477 149 G CA -0.459 44.609 45.100 -0.053 0.000 0.916 149 G HN 0.252 nan 8.290 nan 0.000 0.550 150 E N 0.687 120.878 120.200 -0.016 0.000 1.941 150 E HA 0.530 4.880 4.350 0.000 0.000 0.275 150 E C 0.956 177.562 176.600 0.010 0.000 1.113 150 E CA 0.521 56.927 56.400 0.009 0.000 0.878 150 E CB 0.528 30.230 29.700 0.002 0.000 1.070 150 E HN 1.023 nan 8.360 nan 0.000 0.399 151 A N 1.729 124.559 122.820 0.017 0.000 2.488 151 A HA 0.460 4.780 4.320 0.000 0.000 0.249 151 A C 1.378 178.973 177.584 0.018 0.000 1.083 151 A CA 0.658 52.704 52.037 0.016 0.000 0.768 151 A CB 0.057 19.064 19.000 0.012 0.000 1.017 151 A HN 0.749 nan 8.150 nan 0.000 0.496 152 G N 1.545 110.358 108.800 0.021 0.000 2.199 152 G HA2 -0.313 3.647 3.960 0.000 0.000 0.254 152 G HA3 -0.313 3.647 3.960 0.000 0.000 0.254 152 G C 1.008 175.919 174.900 0.018 0.000 0.982 152 G CA 1.353 46.466 45.100 0.023 0.000 0.632 152 G HN 1.797 nan 8.290 nan 0.000 0.529 153 T N -1.676 112.886 114.554 0.013 0.000 2.985 153 T HA 0.368 4.718 4.350 0.000 0.000 0.266 153 T C 2.615 177.319 174.700 0.007 0.000 1.076 153 T CA 1.714 63.819 62.100 0.009 0.000 1.135 153 T CB -0.119 68.751 68.868 0.003 0.000 0.890 153 T HN 2.218 nan 8.240 nan 0.000 0.480 154 G N 1.346 110.151 108.800 0.008 0.000 2.143 154 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 154 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 154 G C -0.303 174.596 174.900 -0.002 0.000 0.991 154 G CA 0.180 45.282 45.100 0.005 0.000 0.689 154 G HN 0.709 nan 8.290 nan 0.000 0.522 155 D N 0.059 120.455 120.400 -0.008 0.000 2.440 155 D HA 0.495 5.135 4.640 0.000 0.000 0.239 155 D C 1.748 178.031 176.300 -0.028 0.000 1.084 155 D CA 0.030 54.021 54.000 -0.016 0.000 0.843 155 D CB 1.515 42.305 40.800 -0.016 0.000 1.097 155 D HN 0.379 nan 8.370 nan 0.000 0.531 156 V N 1.988 121.884 119.914 -0.029 0.000 2.594 156 V HA -0.177 3.943 4.120 0.000 0.000 0.253 156 V C 2.037 178.094 176.094 -0.063 0.000 1.069 156 V CA 1.449 63.724 62.300 -0.042 0.000 1.082 156 V CB -1.088 30.715 31.823 -0.033 0.000 0.680 156 V HN 0.469 nan 8.190 nan 0.000 0.469 157 S N 0.621 116.289 115.700 -0.053 0.000 2.408 157 S HA -0.332 4.138 4.470 0.000 0.000 0.241 157 S C 1.860 176.399 174.600 -0.103 0.000 1.080 157 S CA 2.182 60.347 58.200 -0.058 0.000 1.109 157 S CB -0.526 62.649 63.200 -0.041 0.000 0.966 157 S HN 0.732 nan 8.310 nan 0.000 0.449 158 E N 1.398 121.511 120.200 -0.145 0.000 2.005 158 E HA 0.016 4.366 4.350 0.000 0.000 0.191 158 E C 2.656 178.968 176.600 -0.480 0.000 0.987 158 E CA 1.072 57.293 56.400 -0.298 0.000 0.814 158 E CB -0.936 28.606 29.700 -0.263 0.000 0.772 158 E HN 0.452 nan 8.360 nan 0.000 0.453 159 A N 1.680 124.310 122.820 -0.318 0.000 1.909 159 A HA -0.271 4.049 4.320 0.000 0.000 0.221 159 A C 2.554 180.053 177.584 -0.142 0.000 1.223 159 A CA 3.178 55.091 52.037 -0.207 0.000 0.658 159 A CB -1.403 17.553 19.000 -0.074 0.000 0.831 159 A HN 0.240 nan 8.150 nan 0.000 0.462 160 V N 0.301 120.151 119.914 -0.107 0.000 2.233 160 V HA -0.337 3.783 4.120 0.000 0.000 0.247 160 V C 2.355 178.427 176.094 -0.036 0.000 1.050 160 V CA 3.137 65.404 62.300 -0.055 0.000 1.010 160 V CB -1.048 30.749 31.823 -0.045 0.000 0.637 160 V HN 0.749 nan 8.190 nan 0.000 0.444 161 K N -0.863 119.500 120.400 -0.062 0.000 2.107 161 K HA -0.349 3.971 4.320 0.000 0.000 0.211 161 K C 2.128 178.790 176.600 0.103 0.000 1.049 161 K CA 2.618 58.903 56.287 -0.003 0.000 0.927 161 K CB -0.619 31.867 32.500 -0.023 0.000 0.714 161 K HN 0.748 nan 8.250 nan 0.000 0.452 162 H N 0.561 119.634 119.070 0.006 0.000 2.253 162 H HA -0.151 4.405 4.556 0.000 0.000 0.296 162 H C 2.205 177.537 175.328 0.007 0.000 1.074 162 H CA 1.653 57.706 56.048 0.008 0.000 1.263 162 H CB -0.776 28.992 29.762 0.010 0.000 1.363 162 H HN 0.302 nan 8.280 nan 0.000 0.489 163 I N 0.967 121.628 120.570 0.152 0.000 2.236 163 I HA -0.313 3.857 4.170 0.000 0.000 0.249 163 I C 2.505 178.652 176.117 0.050 0.000 1.102 163 I CA 1.378 62.723 61.300 0.076 0.000 1.365 163 I CB -0.100 37.923 38.000 0.039 0.000 1.051 163 I HN 0.106 nan 8.210 nan 0.000 0.420 164 R N -0.217 120.310 120.500 0.046 0.000 2.080 164 R HA -0.241 4.099 4.340 0.000 0.000 0.236 164 R C 2.488 178.811 176.300 0.037 0.000 1.137 164 R CA 1.980 58.100 56.100 0.032 0.000 0.943 164 R CB -0.588 29.728 30.300 0.027 0.000 0.846 164 R HN 0.305 nan 8.270 nan 0.000 0.431 165 R N 1.100 121.633 120.500 0.054 0.000 2.080 165 R HA -0.096 4.244 4.340 0.000 0.000 0.236 165 R C 2.243 178.559 176.300 0.028 0.000 1.137 165 R CA 1.480 57.605 56.100 0.042 0.000 0.943 165 R CB -0.525 29.805 30.300 0.050 0.000 0.846 165 R HN 0.197 nan 8.270 nan 0.000 0.431 166 I N -0.239 120.349 120.570 0.031 0.000 2.151 166 I HA -0.334 3.836 4.170 0.000 0.000 0.243 166 I C 2.013 178.142 176.117 0.020 0.000 1.080 166 I CA 1.984 63.296 61.300 0.020 0.000 1.339 166 I CB -0.535 37.480 38.000 0.026 0.000 1.039 166 I HN 0.311 nan 8.210 nan 0.000 0.409 167 T N -0.151 114.417 114.554 0.023 0.000 2.746 167 T HA -0.222 4.128 4.350 0.000 0.000 0.267 167 T C 1.855 176.565 174.700 0.016 0.000 1.039 167 T CA 1.417 63.528 62.100 0.019 0.000 1.142 167 T CB -0.226 68.652 68.868 0.016 0.000 0.866 167 T HN 0.403 nan 8.240 nan 0.000 0.444 168 E N 0.866 121.076 120.200 0.017 0.000 2.051 168 E HA -0.181 4.169 4.350 0.000 0.000 0.192 168 E C 2.122 178.729 176.600 0.012 0.000 0.991 168 E CA 1.251 57.660 56.400 0.015 0.000 0.799 168 E CB -0.017 29.693 29.700 0.017 0.000 0.748 168 E HN 0.567 nan 8.360 nan 0.000 0.449 169 E N 0.437 120.644 120.200 0.012 0.000 2.017 169 E HA -0.166 4.184 4.350 0.000 0.000 0.193 169 E C 2.329 178.933 176.600 0.007 0.000 0.997 169 E CA 1.093 57.498 56.400 0.008 0.000 0.804 169 E CB -0.135 29.567 29.700 0.004 0.000 0.757 169 E HN 0.262 nan 8.360 nan 0.000 0.448 170 I N 1.241 121.816 120.570 0.009 0.000 2.121 170 I HA -0.432 3.738 4.170 0.000 0.000 0.243 170 I C 2.579 178.702 176.117 0.010 0.000 1.047 170 I CA 1.716 63.022 61.300 0.010 0.000 1.308 170 I CB -0.277 37.731 38.000 0.014 0.000 1.015 170 I HN 0.106 nan 8.210 nan 0.000 0.410 171 K N 0.874 121.281 120.400 0.011 0.000 1.973 171 K HA -0.199 4.121 4.320 0.000 0.000 0.212 171 K C 2.188 178.793 176.600 0.008 0.000 1.047 171 K CA 1.662 57.955 56.287 0.010 0.000 0.937 171 K CB -0.339 32.167 32.500 0.011 0.000 0.721 171 K HN 0.271 nan 8.250 nan 0.000 0.440 172 A N 1.144 123.968 122.820 0.008 0.000 1.870 172 A HA -0.310 4.010 4.320 0.000 0.000 0.219 172 A C 2.558 180.145 177.584 0.005 0.000 1.224 172 A CA 2.248 54.289 52.037 0.006 0.000 0.650 172 A CB -1.536 17.468 19.000 0.006 0.000 0.836 172 A HN 0.670 nan 8.150 nan 0.000 0.454 173 C N -1.267 118.035 119.300 0.004 0.000 2.401 173 C HA -0.161 4.299 4.460 0.000 0.000 0.276 173 C C 2.840 177.832 174.990 0.004 0.000 1.233 173 C CA 1.334 60.354 59.018 0.003 0.000 1.753 173 C CB -1.525 26.216 27.740 0.002 0.000 2.029 173 C HN 0.794 nan 8.230 nan 0.000 0.478 174 Q N 0.450 120.253 119.800 0.005 0.000 1.967 174 Q HA -0.246 4.094 4.340 0.000 0.000 0.210 174 Q C 1.098 177.102 176.000 0.005 0.000 1.005 174 Q CA 1.682 57.489 55.803 0.006 0.000 0.862 174 Q CB -0.236 28.506 28.738 0.008 0.000 0.939 174 Q HN 0.691 nan 8.270 nan 0.000 0.417 175 Q N 1.474 121.277 119.800 0.006 0.000 3.223 175 Q HA 0.182 4.522 4.340 0.000 0.000 0.299 175 Q C -0.348 175.654 176.000 0.004 0.000 1.385 175 Q CA -0.118 55.689 55.803 0.005 0.000 0.942 175 Q CB -0.513 28.228 28.738 0.006 0.000 1.748 175 Q HN 0.311 nan 8.270 nan 0.000 0.523 176 L N -3.683 117.543 121.223 0.004 0.000 2.322 176 L HA 0.546 4.886 4.340 0.000 0.000 0.252 176 L C -0.035 176.836 176.870 0.002 0.000 1.055 176 L CA -1.087 53.755 54.840 0.003 0.000 0.849 176 L CB 1.847 43.907 42.059 0.002 0.000 1.446 176 L HN -0.126 nan 8.230 nan 0.000 0.416 177 K N 0.126 120.527 120.400 0.002 0.000 2.157 177 K HA 0.136 4.456 4.320 0.000 0.000 0.207 177 K C 0.725 177.325 176.600 0.001 0.000 1.030 177 K CA 0.741 57.029 56.287 0.002 0.000 0.965 177 K CB 0.326 32.827 32.500 0.002 0.000 0.877 177 K HN 0.703 nan 8.250 nan 0.000 0.460 178 S N 0.485 116.186 115.700 0.001 0.000 2.565 178 S HA 0.101 4.571 4.470 0.000 0.000 0.290 178 S C 0.773 175.373 174.600 -0.001 0.000 1.150 178 S CA -0.499 57.701 58.200 0.000 0.000 1.058 178 S CB 1.709 64.909 63.200 -0.000 0.000 1.032 178 S HN 0.237 nan 8.310 nan 0.000 0.510 179 E N 1.942 122.142 120.200 -0.001 0.000 2.171 179 E HA -0.207 4.143 4.350 0.000 0.000 0.197 179 E C 0.665 177.263 176.600 -0.002 0.000 0.997 179 E CA 1.710 58.109 56.400 -0.002 0.000 0.810 179 E CB -0.004 29.695 29.700 -0.002 0.000 0.738 179 E HN 0.801 nan 8.360 nan 0.000 0.467 180 D N -0.098 120.301 120.400 -0.002 0.000 2.137 180 D HA -0.117 4.523 4.640 0.000 0.000 0.202 180 D C 1.486 177.785 176.300 -0.002 0.000 0.970 180 D CA 0.774 54.773 54.000 -0.002 0.000 0.837 180 D CB 0.035 40.834 40.800 -0.002 0.000 0.981 180 D HN 0.053 nan 8.370 nan 0.000 0.475 181 D N -0.051 120.348 120.400 -0.001 0.000 2.133 181 D HA -0.171 4.469 4.640 0.000 0.000 0.192 181 D C 2.077 178.376 176.300 -0.002 0.000 1.001 181 D CA 0.847 54.847 54.000 -0.001 0.000 0.844 181 D CB -0.197 40.603 40.800 -0.000 0.000 0.944 181 D HN 0.292 nan 8.370 nan 0.000 0.447 182 I N 0.817 121.386 120.570 -0.002 0.000 2.163 182 I HA -0.250 3.920 4.170 0.000 0.000 0.240 182 I C 2.551 178.665 176.117 -0.005 0.000 1.081 182 I CA 1.005 62.303 61.300 -0.003 0.000 1.353 182 I CB -0.391 37.607 38.000 -0.003 0.000 1.054 182 I HN -0.072 nan 8.210 nan 0.000 0.407 183 A N 1.037 123.854 122.820 -0.005 0.000 1.923 183 A HA -0.363 3.957 4.320 0.000 0.000 0.222 183 A C 2.315 179.896 177.584 -0.005 0.000 1.258 183 A CA 2.473 54.506 52.037 -0.005 0.000 0.670 183 A CB -0.847 18.150 19.000 -0.005 0.000 0.834 183 A HN 0.367 nan 8.150 nan 0.000 0.470 184 K N -1.016 119.382 120.400 -0.004 0.000 1.987 184 K HA -0.157 4.163 4.320 0.000 0.000 0.216 184 K C 1.932 178.529 176.600 -0.005 0.000 1.051 184 K CA 1.867 58.152 56.287 -0.004 0.000 0.942 184 K CB -0.614 31.884 32.500 -0.003 0.000 0.722 184 K HN 0.351 nan 8.250 nan 0.000 0.444 185 V N 1.253 121.164 119.914 -0.005 0.000 2.392 185 V HA -0.289 3.831 4.120 0.000 0.000 0.249 185 V C 2.347 178.436 176.094 -0.008 0.000 1.059 185 V CA 1.999 64.296 62.300 -0.006 0.000 1.051 185 V CB -0.852 30.968 31.823 -0.005 0.000 0.658 185 V HN 0.405 nan 8.190 nan 0.000 0.455 186 A N 0.354 123.169 122.820 -0.009 0.000 1.858 186 A HA -0.245 4.075 4.320 0.000 0.000 0.216 186 A C 2.195 179.772 177.584 -0.011 0.000 1.190 186 A CA 1.920 53.950 52.037 -0.011 0.000 0.617 186 A CB -0.473 18.520 19.000 -0.012 0.000 0.827 186 A HN 0.657 nan 8.150 nan 0.000 0.443 187 E N -0.254 119.941 120.200 -0.009 0.000 2.077 187 E HA -0.219 4.131 4.350 0.000 0.000 0.193 187 E C 1.978 178.574 176.600 -0.007 0.000 0.989 187 E CA 1.270 57.665 56.400 -0.007 0.000 0.800 187 E CB -0.249 29.448 29.700 -0.005 0.000 0.746 187 E HN 0.750 nan 8.360 nan 0.000 0.452 188 E N 1.062 121.258 120.200 -0.007 0.000 2.021 188 E HA -0.210 4.140 4.350 0.000 0.000 0.200 188 E C 2.070 178.665 176.600 -0.008 0.000 1.015 188 E CA 1.966 58.362 56.400 -0.006 0.000 0.824 188 E CB -0.168 29.528 29.700 -0.006 0.000 0.762 188 E HN 0.335 nan 8.360 nan 0.000 0.454 189 M N 0.139 119.733 119.600 -0.011 0.000 2.747 189 M HA 0.169 4.649 4.480 0.000 0.000 0.221 189 M C -0.659 175.631 176.300 -0.017 0.000 1.107 189 M CA 0.490 55.781 55.300 -0.015 0.000 1.031 189 M CB -0.206 32.384 32.600 -0.017 0.000 1.727 189 M HN -0.094 nan 8.290 nan 0.000 0.517 190 R N -0.798 119.694 120.500 -0.013 0.000 3.205 190 R HA -0.082 4.258 4.340 0.000 0.000 0.249 190 R C -1.411 174.879 176.300 -0.018 0.000 0.937 190 R CA 0.328 56.420 56.100 -0.013 0.000 0.641 190 R CB -2.631 27.663 30.300 -0.010 0.000 1.114 190 R HN 0.409 nan 8.270 nan 0.000 0.451 191 V N -0.178 119.725 119.914 -0.019 0.000 3.048 191 V HA 0.437 4.557 4.120 0.000 0.000 0.303 191 V C -2.180 173.900 176.094 -0.024 0.000 1.214 191 V CA -2.230 60.055 62.300 -0.025 0.000 0.984 191 V CB 2.666 34.471 31.823 -0.029 0.000 1.054 191 V HN 0.015 nan 8.190 nan 0.000 0.430 192 P HA 0.035 nan 4.420 nan 0.000 0.264 192 P C 1.067 178.352 177.300 -0.026 0.000 1.183 192 P CA 0.149 63.232 63.100 -0.028 0.000 0.763 192 P CB 0.534 32.212 31.700 -0.038 0.000 0.807 193 V N 1.613 121.515 119.914 -0.021 0.000 2.546 193 V HA -0.282 3.838 4.120 0.000 0.000 0.254 193 V C 1.899 177.981 176.094 -0.020 0.000 1.076 193 V CA 2.249 64.539 62.300 -0.017 0.000 1.087 193 V CB -1.963 29.852 31.823 -0.014 0.000 0.674 193 V HN 0.605 nan 8.190 nan 0.000 0.470 194 S N 0.766 116.451 115.700 -0.025 0.000 2.368 194 S HA -0.127 4.343 4.470 0.000 0.000 0.225 194 S C 1.955 176.536 174.600 -0.032 0.000 1.030 194 S CA 1.742 59.925 58.200 -0.028 0.000 0.999 194 S CB -0.745 62.434 63.200 -0.036 0.000 0.844 194 S HN 0.580 nan 8.310 nan 0.000 0.459 195 L N 0.848 122.047 121.223 -0.039 0.000 1.948 195 L HA -0.015 4.325 4.340 0.000 0.000 0.212 195 L C 2.735 179.592 176.870 -0.022 0.000 1.074 195 L CA 1.628 56.445 54.840 -0.038 0.000 0.753 195 L CB -0.675 41.357 42.059 -0.046 0.000 0.888 195 L HN 0.320 nan 8.230 nan 0.000 0.432 196 L N 0.000 121.212 121.223 -0.019 0.000 2.085 196 L HA -0.368 3.972 4.340 0.000 0.000 0.218 196 L C 2.743 179.609 176.870 -0.007 0.000 1.080 196 L CA 1.752 56.586 54.840 -0.011 0.000 0.776 196 L CB -0.269 41.783 42.059 -0.011 0.000 0.891 196 L HN 0.254 nan 8.230 nan 0.000 0.437 197 K N -0.592 119.803 120.400 -0.009 0.000 2.026 197 K HA -0.206 4.114 4.320 0.000 0.000 0.208 197 K C 1.669 178.267 176.600 -0.002 0.000 1.048 197 K CA 1.859 58.143 56.287 -0.006 0.000 0.929 197 K CB -0.102 32.393 32.500 -0.008 0.000 0.713 197 K HN 0.435 nan 8.250 nan 0.000 0.439 198 D N 0.145 120.542 120.400 -0.005 0.000 2.219 198 D HA -0.113 4.528 4.640 0.000 0.000 0.205 198 D C 1.872 178.178 176.300 0.010 0.000 0.970 198 D CA 0.641 54.642 54.000 0.002 0.000 0.851 198 D CB -0.001 40.798 40.800 -0.002 0.000 0.943 198 D HN 0.009 nan 8.370 nan 0.000 0.488 199 V N 1.129 121.047 119.914 0.008 0.000 2.244 199 V HA -0.202 3.918 4.120 0.000 0.000 0.244 199 V C 2.685 178.787 176.094 0.013 0.000 1.042 199 V CA 1.111 63.419 62.300 0.014 0.000 1.006 199 V CB -0.560 31.269 31.823 0.010 0.000 0.641 199 V HN 0.164 nan 8.190 nan 0.000 0.446 200 L N 0.064 121.292 121.223 0.009 0.000 2.042 200 L HA -0.251 4.089 4.340 0.000 0.000 0.210 200 L C 2.600 179.476 176.870 0.010 0.000 1.076 200 L CA 2.276 57.121 54.840 0.008 0.000 0.749 200 L CB -0.728 41.334 42.059 0.005 0.000 0.893 200 L HN 0.470 nan 8.230 nan 0.000 0.432 201 E N 0.709 120.914 120.200 0.010 0.000 2.204 201 E HA -0.213 4.137 4.350 0.000 0.000 0.194 201 E C 1.753 178.363 176.600 0.015 0.000 0.989 201 E CA 1.164 57.571 56.400 0.011 0.000 0.824 201 E CB 0.226 29.931 29.700 0.009 0.000 0.756 201 E HN 0.436 nan 8.360 nan 0.000 0.477 202 K N -1.437 118.974 120.400 0.019 0.000 2.360 202 K HA 0.188 4.508 4.320 0.000 0.000 0.196 202 K C 0.904 177.519 176.600 0.024 0.000 1.049 202 K CA 0.456 56.757 56.287 0.024 0.000 1.049 202 K CB 1.110 33.628 32.500 0.030 0.000 0.881 202 K HN 0.203 nan 8.250 nan 0.000 0.542 203 G N 2.684 111.496 108.800 0.021 0.000 2.168 203 G HA2 -0.360 3.600 3.960 0.000 0.000 0.257 203 G HA3 -0.360 3.600 3.960 0.000 0.000 0.257 203 G C -0.255 174.660 174.900 0.024 0.000 0.997 203 G CA 1.370 46.482 45.100 0.020 0.000 0.708 203 G HN 0.412 nan 8.290 nan 0.000 0.520 204 K N -1.372 119.045 120.400 0.029 0.000 2.587 204 K HA 0.674 4.994 4.320 0.000 0.000 0.276 204 K C 0.012 176.638 176.600 0.043 0.000 0.956 204 K CA -1.381 54.928 56.287 0.036 0.000 0.857 204 K CB 0.812 33.336 32.500 0.040 0.000 1.431 204 K HN 0.160 nan 8.250 nan 0.000 0.420 205 L N 1.380 122.633 121.223 0.050 0.000 2.492 205 L HA 0.161 4.501 4.340 0.000 0.000 0.280 205 L C -1.488 175.430 176.870 0.081 0.000 1.240 205 L CA -1.544 53.333 54.840 0.060 0.000 0.831 205 L CB 0.009 42.109 42.059 0.069 0.000 1.100 205 L HN 0.649 nan 8.230 nan 0.000 0.505 206 P HA -0.034 nan 4.420 nan 0.000 0.237 206 P C -0.136 177.272 177.300 0.180 0.000 1.178 206 P CA 0.449 63.633 63.100 0.140 0.000 0.766 206 P CB 0.056 31.852 31.700 0.160 0.000 0.876 207 V N -4.647 115.364 119.914 0.163 0.000 3.103 207 V HA 0.510 4.630 4.120 0.000 0.000 0.318 207 V C 0.061 176.234 176.094 0.131 0.000 1.114 207 V CA -1.440 60.951 62.300 0.152 0.000 1.020 207 V CB 1.641 33.567 31.823 0.172 0.000 1.085 207 V HN -0.330 nan 8.190 nan 0.000 0.446 208 V N 1.859 121.852 119.914 0.132 0.000 2.637 208 V HA 0.309 4.429 4.120 0.000 0.000 0.296 208 V C 0.217 176.450 176.094 0.232 0.000 1.046 208 V CA -0.040 62.375 62.300 0.192 0.000 1.066 208 V CB 0.438 32.394 31.823 0.222 0.000 0.968 208 V HN 0.962 nan 8.190 nan 0.000 0.483 209 N N 3.077 121.940 118.700 0.272 0.000 2.626 209 N HA 0.411 5.151 4.740 0.000 0.000 0.242 209 N C -1.084 174.639 175.510 0.354 0.000 1.005 209 N CA -0.398 52.805 53.050 0.256 0.000 0.905 209 N CB 0.450 39.021 38.487 0.140 0.000 1.128 209 N HN 0.423 nan 8.380 nan 0.000 0.512 210 F N 1.071 121.087 119.950 0.109 0.000 2.368 210 F HA 0.645 5.172 4.527 0.000 0.000 0.315 210 F C 1.046 176.931 175.800 0.142 0.000 1.145 210 F CA -1.195 56.892 58.000 0.145 0.000 1.095 210 F CB 0.831 40.014 39.000 0.305 0.000 1.286 210 F HN 0.361 nan 8.300 nan 0.000 0.530 211 A N 0.820 123.796 122.820 0.259 0.000 2.305 211 A HA 0.862 5.182 4.320 0.000 0.000 0.322 211 A C -0.962 176.777 177.584 0.258 0.000 1.187 211 A CA -0.146 51.993 52.037 0.170 0.000 0.825 211 A CB 0.480 19.506 19.000 0.043 0.000 1.164 211 A HN 0.984 nan 8.150 nan 0.000 0.498 212 A N 1.041 123.956 122.820 0.159 0.000 2.572 212 A HA 0.881 5.201 4.320 0.000 0.000 0.295 212 A C 0.156 177.771 177.584 0.052 0.000 1.072 212 A CA -0.055 52.053 52.037 0.119 0.000 0.691 212 A CB 1.040 20.003 19.000 -0.063 0.000 1.291 212 A HN 2.801 nan 8.150 nan 0.000 0.404 213 G N -0.294 108.533 108.800 0.046 0.000 3.313 213 G HA2 0.497 4.457 3.960 0.000 0.000 0.563 213 G HA3 0.497 4.457 3.960 0.000 0.000 0.563 213 G C 1.253 176.158 174.900 0.009 0.000 1.037 213 G CA 0.944 46.057 45.100 0.021 0.000 0.848 213 G HN 2.964 nan 8.290 nan 0.000 0.416 214 G N -0.856 107.952 108.800 0.013 0.000 2.148 214 G HA2 0.080 4.040 3.960 0.000 0.000 0.203 214 G HA3 0.080 4.040 3.960 0.000 0.000 0.203 214 G C 0.361 175.263 174.900 0.002 0.000 0.993 214 G CA 0.325 45.424 45.100 -0.001 0.000 0.661 214 G HN 1.895 nan 8.290 nan 0.000 0.518 215 V N 0.913 120.837 119.914 0.017 0.000 2.368 215 V HA 0.663 4.783 4.120 0.000 0.000 0.266 215 V C 1.051 177.151 176.094 0.010 0.000 1.045 215 V CA 0.756 63.063 62.300 0.013 0.000 0.899 215 V CB 1.036 32.873 31.823 0.025 0.000 1.006 215 V HN 0.896 nan 8.190 nan 0.000 0.470 216 A N 3.999 126.820 122.820 0.000 0.000 2.226 216 A HA 0.395 4.715 4.320 0.000 0.000 0.207 216 A C 0.946 178.523 177.584 -0.012 0.000 1.293 216 A CA 0.679 52.713 52.037 -0.004 0.000 0.968 216 A CB 0.508 19.506 19.000 -0.003 0.000 1.044 216 A HN 0.749 nan 8.150 nan 0.000 0.493 217 T N -4.112 110.435 114.554 -0.010 0.000 2.893 217 T HA 0.545 4.896 4.350 0.000 0.000 0.291 217 T C -2.477 172.217 174.700 -0.009 0.000 1.028 217 T CA -1.721 60.372 62.100 -0.012 0.000 0.995 217 T CB 2.130 70.993 68.868 -0.008 0.000 1.051 217 T HN -0.149 nan 8.240 nan 0.000 0.470 218 P HA -0.165 nan 4.420 nan 0.000 0.216 218 P C 1.764 179.069 177.300 0.008 0.000 1.157 218 P CA 2.056 65.156 63.100 0.000 0.000 0.880 218 P CB -0.251 31.451 31.700 0.004 0.000 0.791 219 A N -0.310 122.514 122.820 0.007 0.000 1.917 219 A HA -0.282 4.038 4.320 0.000 0.000 0.219 219 A C 2.019 179.605 177.584 0.003 0.000 1.182 219 A CA 2.439 54.482 52.037 0.010 0.000 0.633 219 A CB -1.489 17.514 19.000 0.005 0.000 0.819 219 A HN 0.132 nan 8.150 nan 0.000 0.448 220 D N -0.154 120.243 120.400 -0.005 0.000 2.077 220 D HA -0.022 4.618 4.640 0.000 0.000 0.196 220 D C 2.365 178.651 176.300 -0.023 0.000 0.986 220 D CA 1.630 55.622 54.000 -0.014 0.000 0.829 220 D CB -0.744 40.048 40.800 -0.013 0.000 0.983 220 D HN 0.398 nan 8.370 nan 0.000 0.453 221 A N 1.359 124.166 122.820 -0.022 0.000 1.896 221 A HA -0.243 4.077 4.320 0.000 0.000 0.220 221 A C 2.352 179.902 177.584 -0.057 0.000 1.206 221 A CA 3.255 55.269 52.037 -0.040 0.000 0.647 221 A CB -1.131 17.853 19.000 -0.028 0.000 0.828 221 A HN 0.272 nan 8.150 nan 0.000 0.455 222 A N -0.773 122.044 122.820 -0.005 0.000 1.908 222 A HA -0.078 4.242 4.320 0.000 0.000 0.218 222 A C 2.154 179.720 177.584 -0.029 0.000 1.181 222 A CA 1.906 53.965 52.037 0.036 0.000 0.627 222 A CB -0.719 18.346 19.000 0.109 0.000 0.818 222 A HN 1.009 nan 8.150 nan 0.000 0.445 223 L N -0.430 120.779 121.223 -0.024 0.000 2.081 223 L HA -0.138 4.202 4.340 0.000 0.000 0.212 223 L C 2.097 178.917 176.870 -0.084 0.000 1.080 223 L CA 1.771 56.589 54.840 -0.036 0.000 0.754 223 L CB -0.368 41.677 42.059 -0.023 0.000 0.893 223 L HN 0.407 nan 8.230 nan 0.000 0.433 224 L N -1.634 119.522 121.223 -0.113 0.000 2.270 224 L HA -0.082 4.258 4.340 0.000 0.000 0.210 224 L C 2.293 179.024 176.870 -0.231 0.000 1.104 224 L CA 0.312 55.072 54.840 -0.133 0.000 0.804 224 L CB -0.320 41.677 42.059 -0.104 0.000 0.937 224 L HN 0.316 nan 8.230 nan 0.000 0.450 225 M N -0.838 118.531 119.600 -0.385 0.000 2.134 225 M HA -0.126 4.354 4.480 0.000 0.000 0.262 225 M C 2.169 178.076 176.300 -0.655 0.000 1.076 225 M CA 1.430 56.299 55.300 -0.719 0.000 1.143 225 M CB -1.164 30.583 32.600 -1.421 0.000 1.346 225 M HN 0.243 nan 8.290 nan 0.000 0.421 226 Q N 0.360 119.881 119.800 -0.466 0.000 2.217 226 Q HA -0.163 4.177 4.340 0.000 0.000 0.209 226 Q C 2.057 177.997 176.000 -0.100 0.000 0.988 226 Q CA 1.234 56.962 55.803 -0.125 0.000 0.878 226 Q CB -0.398 28.351 28.738 0.019 0.000 0.909 226 Q HN 0.519 nan 8.270 nan 0.000 0.424 227 L N -1.438 119.709 121.223 -0.127 0.000 2.492 227 L HA -0.005 4.335 4.340 0.000 0.000 0.223 227 L C 1.339 178.163 176.870 -0.077 0.000 1.132 227 L CA 0.793 55.587 54.840 -0.077 0.000 0.850 227 L CB 0.136 42.156 42.059 -0.064 0.000 0.966 227 L HN 0.497 nan 8.230 nan 0.000 0.454 228 G N -1.886 106.839 108.800 -0.125 0.000 2.421 228 G HA2 -0.197 3.764 3.960 0.000 0.000 0.188 228 G HA3 -0.197 3.764 3.960 0.000 0.000 0.188 228 G C 0.322 175.158 174.900 -0.108 0.000 1.001 228 G CA -0.182 44.863 45.100 -0.091 0.000 0.693 228 G HN 0.204 nan 8.290 nan 0.000 0.479 229 C N 1.744 120.957 119.300 -0.146 0.000 2.727 229 C HA 0.417 4.877 4.460 0.000 0.000 0.401 229 C C 1.321 176.175 174.990 -0.227 0.000 1.294 229 C CA 0.471 59.401 59.018 -0.147 0.000 2.134 229 C CB 0.650 28.295 27.740 -0.158 0.000 2.724 229 C HN 0.456 nan 8.230 nan 0.000 0.677 230 D N 0.059 120.324 120.400 -0.226 0.000 2.349 230 D HA 0.321 4.961 4.640 0.000 0.000 0.214 230 D C 0.771 176.663 176.300 -0.681 0.000 1.063 230 D CA 0.792 54.645 54.000 -0.245 0.000 0.847 230 D CB 0.418 41.236 40.800 0.030 0.000 0.933 230 D HN 0.898 nan 8.370 nan 0.000 0.513 231 G N -0.830 107.321 108.800 -1.082 0.000 2.321 231 G HA2 0.316 4.276 3.960 0.000 0.000 0.298 231 G HA3 0.316 4.276 3.960 0.000 0.000 0.298 231 G C -1.939 172.269 174.900 -1.154 0.000 1.385 231 G CA -0.679 43.436 45.100 -1.640 0.000 0.856 231 G HN -0.064 nan 8.290 nan 0.000 0.584 232 V N 0.227 119.786 119.914 -0.593 0.000 2.623 232 V HA 0.589 4.709 4.120 0.000 0.000 0.304 232 V C -1.081 175.027 176.094 0.022 0.000 1.054 232 V CA -0.638 61.588 62.300 -0.123 0.000 0.882 232 V CB 1.663 33.415 31.823 -0.119 0.000 1.002 232 V HN 0.615 nan 8.190 nan 0.000 0.424 233 F N 3.944 123.980 119.950 0.143 0.000 2.404 233 F HA 0.555 5.082 4.527 0.000 0.000 0.358 233 F C 0.329 176.160 175.800 0.052 0.000 1.120 233 F CA -0.245 57.818 58.000 0.106 0.000 1.144 233 F CB 1.513 40.569 39.000 0.093 0.000 1.133 233 F HN 0.177 nan 8.300 nan 0.000 0.495 234 V N 2.640 122.653 119.914 0.164 0.000 2.834 234 V HA 0.888 5.008 4.120 0.000 0.000 0.313 234 V C 0.354 176.542 176.094 0.157 0.000 1.060 234 V CA -0.613 61.761 62.300 0.124 0.000 0.989 234 V CB 1.772 33.627 31.823 0.053 0.000 1.041 234 V HN 0.848 nan 8.190 nan 0.000 0.459 235 G N 0.403 109.282 108.800 0.132 0.000 2.680 235 G HA2 0.497 4.457 3.960 0.000 0.000 0.290 235 G HA3 0.497 4.457 3.960 0.000 0.000 0.290 235 G C -0.448 174.525 174.900 0.123 0.000 1.355 235 G CA -0.514 44.669 45.100 0.139 0.000 0.903 235 G HN 0.711 nan 8.290 nan 0.000 0.474 236 S N -1.503 114.299 115.700 0.169 0.000 2.806 236 S HA 0.158 4.628 4.470 0.000 0.000 0.334 236 S C 1.295 175.948 174.600 0.088 0.000 1.226 236 S CA 0.834 59.130 58.200 0.158 0.000 1.017 236 S CB 0.010 63.309 63.200 0.165 0.000 0.712 236 S HN 1.514 nan 8.310 nan 0.000 0.491 237 G N 4.791 113.629 108.800 0.062 0.000 4.198 237 G HA2 0.346 4.306 3.960 0.000 0.000 0.282 237 G HA3 0.346 4.306 3.960 0.000 0.000 0.282 237 G C 0.897 175.805 174.900 0.013 0.000 1.262 237 G CA -0.457 44.680 45.100 0.062 0.000 1.473 237 G HN 0.779 nan 8.290 nan 0.000 0.624 238 I N -0.233 120.324 120.570 -0.022 0.000 2.163 238 I HA -0.185 3.986 4.170 0.000 0.000 0.243 238 I C 1.992 177.949 176.117 -0.267 0.000 1.085 238 I CA 1.379 62.565 61.300 -0.189 0.000 1.347 238 I CB -0.013 37.788 38.000 -0.332 0.000 1.044 238 I HN 0.323 nan 8.210 nan 0.000 0.408 239 F N 0.440 120.395 119.950 0.009 0.000 2.456 239 F HA -0.017 4.510 4.527 0.000 0.000 0.298 239 F C 1.943 177.747 175.800 0.007 0.000 1.104 239 F CA 0.834 58.838 58.000 0.007 0.000 1.435 239 F CB -0.281 38.724 39.000 0.007 0.000 1.078 239 F HN -0.146 nan 8.300 nan 0.000 0.546 240 K N 0.515 121.001 120.400 0.143 0.000 2.546 240 K HA 0.071 4.391 4.320 0.000 0.000 0.198 240 K C 0.805 177.429 176.600 0.040 0.000 1.028 240 K CA 0.121 56.458 56.287 0.084 0.000 1.150 240 K CB -0.143 32.397 32.500 0.067 0.000 0.876 240 K HN 0.234 nan 8.250 nan 0.000 0.508 241 S N -1.690 114.019 115.700 0.016 0.000 2.767 241 S HA 0.201 4.671 4.470 0.000 0.000 0.300 241 S C 1.163 175.761 174.600 -0.003 0.000 1.123 241 S CA -0.615 57.579 58.200 -0.010 0.000 0.992 241 S CB 1.812 64.985 63.200 -0.046 0.000 1.138 241 S HN -0.017 nan 8.310 nan 0.000 0.550 242 S N 0.339 116.033 115.700 -0.010 0.000 2.371 242 S HA 0.101 4.571 4.470 0.000 0.000 0.224 242 S C 0.484 175.080 174.600 -0.006 0.000 1.029 242 S CA 0.837 59.035 58.200 -0.003 0.000 0.978 242 S CB -0.886 62.311 63.200 -0.005 0.000 0.833 242 S HN 0.805 nan 8.310 nan 0.000 0.466 243 N N 0.452 119.137 118.700 -0.025 0.000 2.723 243 N HA 0.254 4.994 4.740 0.000 0.000 0.290 243 N C -2.562 172.909 175.510 -0.066 0.000 1.882 243 N CA -1.169 51.864 53.050 -0.029 0.000 0.851 243 N CB 1.607 40.080 38.487 -0.024 0.000 1.234 243 N HN 0.152 nan 8.380 nan 0.000 0.491 244 P HA -0.293 nan 4.420 nan 0.000 0.216 244 P C 1.669 178.834 177.300 -0.225 0.000 1.151 244 P CA 1.171 64.124 63.100 -0.246 0.000 0.953 244 P CB 0.282 31.817 31.700 -0.275 0.000 0.789 245 V N -0.364 119.474 119.914 -0.127 0.000 2.280 245 V HA -0.355 3.765 4.120 0.000 0.000 0.258 245 V C 2.654 178.705 176.094 -0.073 0.000 1.081 245 V CA 2.585 64.842 62.300 -0.072 0.000 1.070 245 V CB -1.042 30.773 31.823 -0.013 0.000 0.666 245 V HN 0.155 nan 8.190 nan 0.000 0.450 246 R N -0.714 119.749 120.500 -0.063 0.000 2.066 246 R HA -0.145 4.195 4.340 0.000 0.000 0.232 246 R C 2.285 178.548 176.300 -0.062 0.000 1.131 246 R CA 1.859 57.930 56.100 -0.049 0.000 0.955 246 R CB -0.323 29.955 30.300 -0.037 0.000 0.851 246 R HN 0.458 nan 8.270 nan 0.000 0.432 247 L N 0.862 122.032 121.223 -0.088 0.000 2.017 247 L HA -0.032 4.308 4.340 0.000 0.000 0.208 247 L C 2.273 179.079 176.870 -0.106 0.000 1.073 247 L CA 2.110 56.895 54.840 -0.093 0.000 0.745 247 L CB -0.800 41.192 42.059 -0.112 0.000 0.894 247 L HN 0.263 nan 8.230 nan 0.000 0.432 248 A N -1.122 121.604 122.820 -0.158 0.000 1.869 248 A HA -0.296 4.024 4.320 0.000 0.000 0.218 248 A C 2.274 179.813 177.584 -0.076 0.000 1.203 248 A CA 2.893 54.842 52.037 -0.147 0.000 0.638 248 A CB -1.464 17.426 19.000 -0.184 0.000 0.831 248 A HN 0.541 nan 8.150 nan 0.000 0.450 249 T N 0.372 114.891 114.554 -0.058 0.000 2.746 249 T HA -0.025 4.325 4.350 0.000 0.000 0.267 249 T C 2.194 176.882 174.700 -0.018 0.000 1.039 249 T CA 1.718 63.801 62.100 -0.028 0.000 1.142 249 T CB -0.597 68.260 68.868 -0.018 0.000 0.866 249 T HN 0.667 nan 8.240 nan 0.000 0.444 250 A N 1.053 123.859 122.820 -0.024 0.000 1.917 250 A HA -0.096 4.224 4.320 0.000 0.000 0.219 250 A C 2.607 180.187 177.584 -0.007 0.000 1.182 250 A CA 1.657 53.687 52.037 -0.011 0.000 0.633 250 A CB -1.077 17.911 19.000 -0.020 0.000 0.819 250 A HN 0.376 nan 8.150 nan 0.000 0.448 251 V N -0.548 119.352 119.914 -0.023 0.000 2.379 251 V HA -0.192 3.928 4.120 0.000 0.000 0.245 251 V C 2.575 178.657 176.094 -0.020 0.000 1.044 251 V CA 1.767 64.054 62.300 -0.021 0.000 1.036 251 V CB -0.698 31.105 31.823 -0.034 0.000 0.664 251 V HN 0.375 nan 8.190 nan 0.000 0.453 252 V N -0.136 119.763 119.914 -0.026 0.000 2.287 252 V HA -0.240 3.881 4.120 0.000 0.000 0.248 252 V C 2.611 178.688 176.094 -0.028 0.000 1.053 252 V CA 1.974 64.255 62.300 -0.031 0.000 1.027 252 V CB -0.641 31.165 31.823 -0.028 0.000 0.646 252 V HN 0.549 nan 8.190 nan 0.000 0.447 253 E N 0.292 120.494 120.200 0.002 0.000 2.047 253 E HA -0.154 4.196 4.350 0.000 0.000 0.191 253 E C 2.395 179.037 176.600 0.070 0.000 0.987 253 E CA 1.475 57.905 56.400 0.049 0.000 0.799 253 E CB -0.512 29.243 29.700 0.092 0.000 0.752 253 E HN 0.566 nan 8.360 nan 0.000 0.449 254 A N 0.850 123.703 122.820 0.056 0.000 1.972 254 A HA -0.151 4.170 4.320 0.000 0.000 0.219 254 A C 2.387 180.025 177.584 0.089 0.000 1.169 254 A CA 1.990 54.071 52.037 0.073 0.000 0.635 254 A CB -0.709 18.318 19.000 0.045 0.000 0.810 254 A HN 0.223 nan 8.150 nan 0.000 0.446 255 T N -0.231 114.347 114.554 0.040 0.000 2.896 255 T HA -0.103 4.247 4.350 0.000 0.000 0.263 255 T C 2.209 176.967 174.700 0.097 0.000 1.050 255 T CA 1.933 64.062 62.100 0.049 0.000 1.140 255 T CB -0.548 68.297 68.868 -0.038 0.000 0.877 255 T HN 0.822 nan 8.240 nan 0.000 0.457 256 T N 0.385 114.900 114.554 -0.066 0.000 2.812 256 T HA -0.102 4.248 4.350 0.000 0.000 0.264 256 T C 1.215 175.725 174.700 -0.317 0.000 1.042 256 T CA 0.941 62.907 62.100 -0.223 0.000 1.140 256 T CB -0.606 67.990 68.868 -0.453 0.000 0.870 256 T HN 0.538 nan 8.240 nan 0.000 0.445 257 H N 1.209 120.256 119.070 -0.039 0.000 2.640 257 H HA 0.344 4.900 4.556 0.000 0.000 0.312 257 H C 0.643 175.882 175.328 -0.149 0.000 1.110 257 H CA -0.648 55.319 56.048 -0.136 0.000 1.098 257 H CB -0.648 29.065 29.762 -0.081 0.000 1.485 257 H HN 0.556 nan 8.280 nan 0.000 0.526 258 F N -0.849 119.115 119.950 0.024 0.000 2.664 258 F HA -0.002 4.525 4.527 0.000 0.000 0.297 258 F C 0.539 176.346 175.800 0.012 0.000 1.164 258 F CA 0.303 58.306 58.000 0.005 0.000 1.472 258 F CB 0.058 39.039 39.000 -0.032 0.000 1.108 258 F HN 0.063 nan 8.300 nan 0.000 0.596 259 D N 0.086 120.341 120.400 -0.241 0.000 2.650 259 D HA 0.090 4.730 4.640 0.000 0.000 0.265 259 D C -0.435 175.817 176.300 -0.080 0.000 1.339 259 D CA -0.136 53.785 54.000 -0.133 0.000 0.816 259 D CB -0.433 40.184 40.800 -0.304 0.000 1.091 259 D HN 0.102 nan 8.370 nan 0.000 0.483 260 N N 0.694 119.370 118.700 -0.039 0.000 2.886 260 N HA 0.227 4.967 4.740 0.000 0.000 0.285 260 N C -2.007 173.491 175.510 -0.020 0.000 1.706 260 N CA -2.014 51.012 53.050 -0.040 0.000 0.904 260 N CB 1.256 39.708 38.487 -0.060 0.000 1.224 260 N HN -0.050 nan 8.380 nan 0.000 0.488 261 P HA -0.291 nan 4.420 nan 0.000 0.225 261 P C 1.376 178.668 177.300 -0.013 0.000 1.154 261 P CA 2.015 65.114 63.100 -0.002 0.000 0.933 261 P CB 0.129 31.827 31.700 -0.004 0.000 0.790 262 S N -0.789 114.896 115.700 -0.026 0.000 2.353 262 S HA -0.242 4.228 4.470 0.000 0.000 0.222 262 S C 1.977 176.553 174.600 -0.039 0.000 1.035 262 S CA 1.830 60.010 58.200 -0.033 0.000 1.025 262 S CB -1.048 62.127 63.200 -0.043 0.000 0.902 262 S HN 0.071 nan 8.310 nan 0.000 0.440 263 K N 1.650 122.016 120.400 -0.057 0.000 2.001 263 K HA 0.152 4.472 4.320 0.000 0.000 0.208 263 K C 2.092 178.679 176.600 -0.022 0.000 1.048 263 K CA 1.197 57.443 56.287 -0.069 0.000 0.932 263 K CB -0.968 31.448 32.500 -0.141 0.000 0.715 263 K HN 0.425 nan 8.250 nan 0.000 0.437 264 L N 0.440 121.664 121.223 0.001 0.000 1.978 264 L HA -0.266 4.074 4.340 0.000 0.000 0.218 264 L C 2.448 179.324 176.870 0.009 0.000 1.075 264 L CA 1.741 56.594 54.840 0.022 0.000 0.767 264 L CB -0.754 41.324 42.059 0.032 0.000 0.890 264 L HN 0.326 nan 8.230 nan 0.000 0.434 265 L N -0.172 121.052 121.223 0.001 0.000 2.043 265 L HA -0.280 4.060 4.340 0.000 0.000 0.212 265 L C 2.494 179.360 176.870 -0.007 0.000 1.075 265 L CA 2.045 56.883 54.840 -0.003 0.000 0.752 265 L CB -0.648 41.407 42.059 -0.006 0.000 0.891 265 L HN 0.310 nan 8.230 nan 0.000 0.432 266 E N -0.688 119.504 120.200 -0.013 0.000 2.097 266 E HA -0.263 4.087 4.350 0.000 0.000 0.196 266 E C 2.074 178.668 176.600 -0.011 0.000 1.000 266 E CA 2.056 58.446 56.400 -0.016 0.000 0.804 266 E CB -0.200 29.484 29.700 -0.027 0.000 0.740 266 E HN 0.506 nan 8.360 nan 0.000 0.454 267 V N -0.530 119.381 119.914 -0.005 0.000 3.541 267 V HA 0.059 4.179 4.120 0.000 0.000 0.267 267 V C 1.190 177.283 176.094 -0.003 0.000 1.213 267 V CA 1.258 63.558 62.300 -0.001 0.000 1.149 267 V CB 0.367 32.198 31.823 0.012 0.000 0.822 267 V HN 0.096 nan 8.190 nan 0.000 0.462 268 S N 0.635 116.333 115.700 -0.002 0.000 2.577 268 S HA 0.301 4.771 4.470 0.000 0.000 0.219 268 S C 0.766 175.362 174.600 -0.007 0.000 0.962 268 S CA 0.063 58.260 58.200 -0.004 0.000 0.921 268 S CB 0.011 63.211 63.200 -0.000 0.000 0.789 268 S HN 0.628 nan 8.310 nan 0.000 0.497 269 S N 1.987 117.682 115.700 -0.008 0.000 2.608 269 S HA 0.299 4.769 4.470 0.000 0.000 0.291 269 S C -0.039 174.555 174.600 -0.009 0.000 1.146 269 S CA -0.666 57.529 58.200 -0.008 0.000 1.043 269 S CB 0.724 63.919 63.200 -0.008 0.000 1.037 269 S HN 0.306 nan 8.310 nan 0.000 0.520 270 D N 0.440 120.835 120.400 -0.009 0.000 2.810 270 D HA -0.143 4.497 4.640 0.000 0.000 0.224 270 D C 0.054 176.347 176.300 -0.012 0.000 1.222 270 D CA 0.197 54.192 54.000 -0.009 0.000 0.698 270 D CB -0.541 40.255 40.800 -0.008 0.000 0.961 270 D HN 0.375 nan 8.370 nan 0.000 0.403 271 L N 0.106 121.321 121.223 -0.013 0.000 2.513 271 L HA 0.327 4.667 4.340 0.000 0.000 0.222 271 L C 1.725 178.584 176.870 -0.018 0.000 1.096 271 L CA 1.792 56.621 54.840 -0.018 0.000 0.857 271 L CB -0.113 41.935 42.059 -0.018 0.000 1.026 271 L HN 0.595 nan 8.230 nan 0.000 0.469 272 G N 0.060 108.852 108.800 -0.013 0.000 2.698 272 G HA2 -0.255 3.705 3.960 0.000 0.000 0.225 272 G HA3 -0.255 3.705 3.960 0.000 0.000 0.225 272 G C -0.374 174.520 174.900 -0.011 0.000 1.345 272 G CA -0.130 44.964 45.100 -0.011 0.000 0.871 272 G HN 0.288 nan 8.290 nan 0.000 0.540 273 E N -0.301 119.894 120.200 -0.008 0.000 2.229 273 E HA 0.525 4.875 4.350 0.000 0.000 0.283 273 E C 0.259 176.854 176.600 -0.008 0.000 1.030 273 E CA -0.830 55.566 56.400 -0.006 0.000 0.836 273 E CB 0.371 30.070 29.700 -0.002 0.000 1.068 273 E HN 0.580 nan 8.360 nan 0.000 0.401 274 L N 3.387 124.605 121.223 -0.008 0.000 2.400 274 L HA 0.375 4.715 4.340 0.000 0.000 0.264 274 L C 0.620 177.488 176.870 -0.002 0.000 1.061 274 L CA -0.981 53.853 54.840 -0.010 0.000 0.799 274 L CB 0.315 42.366 42.059 -0.013 0.000 1.240 274 L HN 0.635 nan 8.230 nan 0.000 0.461 275 M N 1.089 120.690 119.600 0.001 0.000 2.248 275 M HA 0.123 4.603 4.480 0.000 0.000 0.343 275 M C 0.309 176.612 176.300 0.006 0.000 1.243 275 M CA 0.507 55.812 55.300 0.008 0.000 1.025 275 M CB 0.263 32.872 32.600 0.015 0.000 1.759 275 M HN 0.731 nan 8.290 nan 0.000 0.452 276 G N 4.197 113.002 108.800 0.008 0.000 2.444 276 G HA2 0.470 4.430 3.960 0.000 0.000 0.303 276 G HA3 0.470 4.430 3.960 0.000 0.000 0.303 276 G C 0.451 175.355 174.900 0.008 0.000 1.032 276 G CA -0.153 44.951 45.100 0.006 0.000 1.137 276 G HN 1.123 nan 8.290 nan 0.000 0.430 277 G N -0.102 108.701 108.800 0.006 0.000 2.590 277 G HA2 0.373 4.333 3.960 0.000 0.000 0.276 277 G HA3 0.373 4.333 3.960 0.000 0.000 0.276 277 G C -0.208 174.695 174.900 0.006 0.000 1.337 277 G CA -0.020 45.084 45.100 0.006 0.000 1.030 277 G HN 1.221 nan 8.290 nan 0.000 0.534 278 V N 0.170 120.088 119.914 0.006 0.000 2.398 278 V HA 0.511 4.631 4.120 0.000 0.000 0.282 278 V C 0.485 176.581 176.094 0.003 0.000 1.014 278 V CA -0.263 62.041 62.300 0.006 0.000 0.838 278 V CB 0.801 32.629 31.823 0.008 0.000 1.018 278 V HN 1.235 nan 8.190 nan 0.000 0.432 279 S N 6.207 121.908 115.700 0.002 0.000 2.629 279 S HA 0.035 4.505 4.470 0.000 0.000 0.302 279 S C 1.242 175.842 174.600 0.000 0.000 1.244 279 S CA 0.388 58.588 58.200 -0.000 0.000 1.098 279 S CB 0.219 63.419 63.200 -0.001 0.000 0.858 279 S HN 0.778 nan 8.310 nan 0.000 0.502 280 I N 3.308 123.877 120.570 -0.002 0.000 2.093 280 I HA -0.356 3.814 4.170 0.000 0.000 0.239 280 I C 2.645 178.763 176.117 0.002 0.000 1.026 280 I CA 2.504 63.804 61.300 -0.001 0.000 1.295 280 I CB -0.570 37.425 38.000 -0.008 0.000 1.007 280 I HN 1.022 nan 8.210 nan 0.000 0.401 281 E N 0.684 120.884 120.200 0.000 0.000 2.149 281 E HA -0.381 3.969 4.350 0.000 0.000 0.215 281 E C 1.822 178.424 176.600 0.003 0.000 1.055 281 E CA 2.556 58.957 56.400 0.002 0.000 0.870 281 E CB -0.396 29.305 29.700 0.000 0.000 0.764 281 E HN 0.583 nan 8.360 nan 0.000 0.463 282 S N -0.595 115.107 115.700 0.003 0.000 2.803 282 S HA 0.063 4.533 4.470 0.000 0.000 0.226 282 S C 0.786 175.389 174.600 0.006 0.000 0.962 282 S CA -0.184 58.019 58.200 0.004 0.000 0.968 282 S CB -0.551 62.651 63.200 0.004 0.000 0.786 282 S HN 0.289 nan 8.310 nan 0.000 0.527 283 I N 0.000 120.574 120.570 0.007 0.000 2.984 283 I HA 0.000 4.170 4.170 0.000 0.000 0.288 283 I CA 0.000 61.305 61.300 0.009 0.000 1.566 283 I CB 0.000 38.007 38.000 0.012 0.000 1.214 283 I HN 0.000 nan 8.210 nan 0.000 0.494