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 3ma6_1_B DATA FIRST_RESID 29 DATA SEQUENCE IFSDRYKGQR VLGKGSFGEV ILCKDKITGQ ECAVKVISKR QVKQXTDKES DATA SEQUENCE LLREVQLLKQ LDHPNIMKLY EFFEDKGYFY LVGEVYTGGE LFDEIISRKR DATA SEQUENCE FSEVDAARII RQVLSGITYM HKNKIVHRDL KPENLLLESK SKDANIRIID DATA SEQUENCE FGLSTHFEAS KKMKDKIGTA YYIAPEVLHG TYDEKCDVWS TGVILYILLS DATA SEQUENCE GCPPFNGANE YDILKKVEKG KYTFELPQWK KVSESAKDLI RKMLTYVPSM DATA SEQUENCE RISARDALDH EWIQTYT 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 29 I HA 0.000 nan 4.170 nan 0.000 0.288 29 I C 0.000 176.062 176.117 -0.092 0.000 1.063 29 I CA 0.000 61.281 61.300 -0.033 0.000 1.566 29 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 30 F N 2.802 122.617 119.950 -0.225 0.000 2.146 30 F HA -0.102 4.393 4.527 -0.053 0.000 0.298 30 F C 2.824 178.479 175.800 -0.242 0.000 1.096 30 F CA 2.857 60.654 58.000 -0.339 0.000 1.275 30 F CB 0.148 38.843 39.000 -0.509 0.000 1.008 30 F HN 0.413 nan 8.300 nan 0.000 0.480 31 S N -0.557 115.114 115.700 -0.049 0.000 2.442 31 S HA -0.180 4.259 4.470 -0.052 0.000 0.236 31 S C 1.511 176.019 174.600 -0.153 0.000 1.007 31 S CA 1.281 59.434 58.200 -0.077 0.000 0.965 31 S CB -0.658 62.535 63.200 -0.013 0.000 0.773 31 S HN 0.452 nan 8.310 nan 0.000 0.504 32 D N 1.652 121.943 120.400 -0.182 0.000 2.149 32 D HA -0.002 4.606 4.640 -0.052 0.000 0.201 32 D C 2.077 178.210 176.300 -0.279 0.000 0.972 32 D CA 0.989 54.877 54.000 -0.186 0.000 0.835 32 D CB -0.267 40.441 40.800 -0.152 0.000 0.966 32 D HN 0.444 nan 8.370 nan 0.000 0.476 33 R N -0.670 119.563 120.500 -0.445 0.000 2.066 33 R HA -0.003 4.305 4.340 -0.052 0.000 0.224 33 R C -0.011 175.812 176.300 -0.795 0.000 1.122 33 R CA 0.850 56.541 56.100 -0.681 0.000 0.974 33 R CB -0.040 29.698 30.300 -0.938 0.000 0.871 33 R HN 0.078 nan 8.270 nan 0.000 0.435 34 Y N 0.016 120.007 120.300 -0.516 0.000 2.468 34 Y HA 0.389 4.907 4.550 -0.052 0.000 0.342 34 Y C -0.736 175.008 175.900 -0.261 0.000 1.021 34 Y CA -1.214 56.645 58.100 -0.401 0.000 1.079 34 Y CB 1.686 39.815 38.460 -0.552 0.000 1.226 34 Y HN -0.061 nan 8.280 nan 0.000 0.460 35 K N 0.123 120.531 120.400 0.014 0.000 2.471 35 K HA 0.752 5.040 4.320 -0.052 0.000 0.252 35 K C -0.409 176.206 176.600 0.024 0.000 0.938 35 K CA -0.928 55.359 56.287 -0.000 0.000 0.796 35 K CB 1.717 34.203 32.500 -0.024 0.000 1.161 35 K HN 0.765 nan 8.250 nan 0.000 0.425 36 G N 2.177 110.992 108.800 0.025 0.000 2.406 36 G HA2 0.150 4.078 3.960 -0.052 0.000 0.251 36 G HA3 0.150 4.078 3.960 -0.052 0.000 0.251 36 G C -0.295 174.616 174.900 0.018 0.000 1.271 36 G CA -0.291 44.825 45.100 0.027 0.000 0.859 36 G HN 0.729 nan 8.290 nan 0.000 0.540 37 Q N 0.277 120.088 119.800 0.019 0.000 2.499 37 Q HA 0.246 4.555 4.340 -0.052 0.000 0.213 37 Q C 0.925 176.934 176.000 0.015 0.000 0.929 37 Q CA 0.692 56.504 55.803 0.015 0.000 0.904 37 Q CB 0.452 29.199 28.738 0.015 0.000 1.052 37 Q HN 0.791 nan 8.270 nan 0.000 0.589 38 R N -2.307 118.203 120.500 0.017 0.000 2.733 38 R HA 0.623 4.931 4.340 -0.052 0.000 0.272 38 R C -1.488 174.823 176.300 0.020 0.000 1.029 38 R CA -0.811 55.300 56.100 0.018 0.000 0.888 38 R CB 0.706 31.016 30.300 0.017 0.000 1.251 38 R HN -0.164 nan 8.270 nan 0.000 0.464 39 V N 2.548 122.474 119.914 0.020 0.000 2.546 39 V HA 0.259 4.347 4.120 -0.052 0.000 0.284 39 V C 0.852 176.958 176.094 0.021 0.000 1.050 39 V CA -0.494 61.818 62.300 0.021 0.000 0.981 39 V CB 1.026 32.861 31.823 0.021 0.000 0.990 39 V HN 0.682 nan 8.190 nan 0.000 0.474 40 L N 3.077 124.312 121.223 0.020 0.000 2.286 40 L HA 0.563 4.871 4.340 -0.052 0.000 0.203 40 L C 1.138 178.021 176.870 0.022 0.000 1.068 40 L CA 1.129 55.982 54.840 0.022 0.000 0.811 40 L CB 0.025 42.096 42.059 0.021 0.000 0.989 40 L HN 0.887 nan 8.230 nan 0.000 0.467 41 G N -1.118 107.693 108.800 0.018 0.000 2.325 41 G HA2 0.455 4.384 3.960 -0.052 0.000 0.295 41 G HA3 0.455 4.384 3.960 -0.052 0.000 0.295 41 G C -1.869 173.035 174.900 0.006 0.000 1.274 41 G CA -0.090 45.017 45.100 0.013 0.000 0.857 41 G HN -0.022 nan 8.290 nan 0.000 0.499 42 K N -0.887 119.510 120.400 -0.005 0.000 2.207 42 K HA 0.923 5.212 4.320 -0.052 0.000 0.255 42 K C 0.401 176.981 176.600 -0.033 0.000 0.941 42 K CA 0.026 56.303 56.287 -0.016 0.000 0.825 42 K CB 1.645 34.132 32.500 -0.020 0.000 1.119 42 K HN 2.001 nan 8.250 nan 0.000 0.430 43 G N -0.922 107.852 108.800 -0.044 0.000 2.820 43 G HA2 0.514 4.443 3.960 -0.052 0.000 0.291 43 G HA3 0.514 4.443 3.960 -0.052 0.000 0.291 43 G C 1.377 176.192 174.900 -0.143 0.000 1.323 43 G CA 0.486 45.543 45.100 -0.072 0.000 1.055 43 G HN 1.114 nan 8.290 nan 0.000 0.520 44 S N -1.383 114.176 115.700 -0.236 0.000 2.400 44 S HA 0.058 4.497 4.470 -0.052 0.000 0.232 44 S C 1.343 175.482 174.600 -0.769 0.000 1.025 44 S CA 1.579 59.466 58.200 -0.522 0.000 0.993 44 S CB -0.319 62.479 63.200 -0.670 0.000 0.808 44 S HN 0.377 nan 8.310 nan 0.000 0.478 45 F N -0.406 119.470 119.950 -0.123 0.000 2.856 45 F HA 0.494 4.991 4.527 -0.051 0.000 0.338 45 F C 0.806 176.529 175.800 -0.130 0.000 1.100 45 F CA -0.115 57.793 58.000 -0.154 0.000 1.150 45 F CB 1.172 39.982 39.000 -0.317 0.000 1.101 45 F HN 0.315 nan 8.300 nan 0.000 0.548 46 G N 0.003 108.817 108.800 0.023 0.000 2.411 46 G HA2 0.243 4.172 3.960 -0.052 0.000 0.295 46 G HA3 0.243 4.172 3.960 -0.052 0.000 0.295 46 G C -1.458 173.447 174.900 0.009 0.000 1.542 46 G CA -0.955 44.160 45.100 0.024 0.000 0.814 46 G HN -0.124 nan 8.290 nan 0.000 0.557 47 E N -0.456 119.758 120.200 0.024 0.000 2.392 47 E HA 0.311 4.630 4.350 -0.052 0.000 0.264 47 E C 0.476 177.089 176.600 0.021 0.000 1.024 47 E CA -0.111 56.301 56.400 0.020 0.000 0.903 47 E CB 2.114 31.831 29.700 0.029 0.000 0.963 47 E HN 0.740 nan 8.360 nan 0.000 0.432 48 V N 2.185 122.108 119.914 0.015 0.000 2.427 48 V HA 0.454 4.543 4.120 -0.052 0.000 0.286 48 V C -0.393 175.713 176.094 0.020 0.000 1.034 48 V CA -0.658 61.651 62.300 0.015 0.000 0.893 48 V CB 0.942 32.769 31.823 0.007 0.000 0.982 48 V HN 0.370 nan 8.190 nan 0.000 0.452 49 I N 5.477 126.061 120.570 0.024 0.000 2.603 49 I HA 0.448 4.587 4.170 -0.052 0.000 0.300 49 I C -0.340 175.787 176.117 0.016 0.000 1.017 49 I CA -0.942 60.373 61.300 0.025 0.000 1.098 49 I CB 1.738 39.761 38.000 0.037 0.000 1.279 49 I HN 0.721 nan 8.210 nan 0.000 0.437 50 L N 5.490 126.723 121.223 0.016 0.000 2.295 50 L HA 0.387 4.696 4.340 -0.052 0.000 0.288 50 L C -0.653 176.229 176.870 0.021 0.000 1.079 50 L CA 0.359 55.207 54.840 0.013 0.000 0.830 50 L CB 0.132 42.200 42.059 0.014 0.000 1.200 50 L HN 0.615 nan 8.230 nan 0.000 0.438 51 C N 4.434 123.746 119.300 0.020 0.000 2.379 51 C HA 0.436 4.864 4.460 -0.052 0.000 0.323 51 C C 0.109 175.144 174.990 0.074 0.000 1.262 51 C CA -1.100 57.943 59.018 0.041 0.000 1.581 51 C CB 1.147 28.897 27.740 0.016 0.000 2.221 51 C HN 0.730 nan 8.230 nan 0.000 0.497 52 K N 2.222 122.666 120.400 0.074 0.000 2.234 52 K HA 0.156 4.445 4.320 -0.052 0.000 0.277 52 K C -0.359 176.292 176.600 0.085 0.000 1.038 52 K CA -0.185 56.142 56.287 0.067 0.000 0.888 52 K CB 0.501 33.016 32.500 0.025 0.000 1.091 52 K HN 0.743 nan 8.250 nan 0.000 0.467 53 D N 4.041 124.509 120.400 0.113 0.000 2.417 53 D HA 0.021 4.630 4.640 -0.052 0.000 0.250 53 D C 0.949 177.182 176.300 -0.111 0.000 1.166 53 D CA 0.325 54.322 54.000 -0.005 0.000 0.881 53 D CB 1.546 42.379 40.800 0.054 0.000 1.164 53 D HN 0.682 nan 8.370 nan 0.000 0.467 54 K N 4.170 124.442 120.400 -0.212 0.000 2.103 54 K HA -0.066 4.222 4.320 -0.052 0.000 0.204 54 K C 2.099 178.612 176.600 -0.144 0.000 1.052 54 K CA 1.029 57.218 56.287 -0.164 0.000 0.945 54 K CB -0.687 31.700 32.500 -0.188 0.000 0.722 54 K HN 0.659 nan 8.250 nan 0.000 0.443 55 I N 1.396 121.857 120.570 -0.181 0.000 2.162 55 I HA -0.215 3.923 4.170 -0.052 0.000 0.238 55 I C 3.079 179.139 176.117 -0.095 0.000 1.076 55 I CA 2.076 63.295 61.300 -0.135 0.000 1.353 55 I CB -0.238 37.672 38.000 -0.152 0.000 1.063 55 I HN 0.582 nan 8.210 nan 0.000 0.408 56 T N -1.704 112.797 114.554 -0.089 0.000 2.896 56 T HA 0.054 4.372 4.350 -0.052 0.000 0.263 56 T C 1.649 176.323 174.700 -0.043 0.000 1.050 56 T CA 0.970 63.034 62.100 -0.060 0.000 1.140 56 T CB -0.081 68.754 68.868 -0.055 0.000 0.877 56 T HN 0.582 nan 8.240 nan 0.000 0.457 57 G N 0.827 109.602 108.800 -0.041 0.000 2.132 57 G HA2 -0.189 3.739 3.960 -0.052 0.000 0.234 57 G HA3 -0.189 3.739 3.960 -0.052 0.000 0.234 57 G C -0.216 174.680 174.900 -0.007 0.000 0.989 57 G CA 0.100 45.184 45.100 -0.026 0.000 0.676 57 G HN 0.728 nan 8.290 nan 0.000 0.522 58 Q N 0.280 120.083 119.800 0.006 0.000 2.274 58 Q HA 0.604 4.912 4.340 -0.052 0.000 0.260 58 Q C 0.258 176.290 176.000 0.053 0.000 0.974 58 Q CA 0.099 55.917 55.803 0.025 0.000 0.876 58 Q CB 1.440 30.190 28.738 0.021 0.000 1.297 58 Q HN 0.625 nan 8.270 nan 0.000 0.446 59 E N 0.735 120.963 120.200 0.047 0.000 2.354 59 E HA 0.412 4.731 4.350 -0.052 0.000 0.269 59 E C -0.244 176.392 176.600 0.060 0.000 1.036 59 E CA -0.328 56.101 56.400 0.048 0.000 0.876 59 E CB 0.387 30.104 29.700 0.028 0.000 1.009 59 E HN 0.737 nan 8.360 nan 0.000 0.416 60 C N -1.098 118.234 119.300 0.055 0.000 3.236 60 C HA 0.985 5.413 4.460 -0.052 0.000 0.312 60 C C 0.152 175.129 174.990 -0.021 0.000 1.374 60 C CA -0.434 58.609 59.018 0.042 0.000 1.455 60 C CB 1.227 29.041 27.740 0.123 0.000 1.834 60 C HN 1.279 nan 8.230 nan 0.000 0.460 61 A N 1.077 123.858 122.820 -0.064 0.000 2.249 61 A HA 0.709 4.997 4.320 -0.052 0.000 0.314 61 A C -0.655 176.900 177.584 -0.049 0.000 1.290 61 A CA -0.350 51.648 52.037 -0.065 0.000 0.893 61 A CB 0.306 19.245 19.000 -0.102 0.000 1.165 61 A HN 1.303 nan 8.150 nan 0.000 0.530 62 V N 3.489 123.393 119.914 -0.017 0.000 2.357 62 V HA 0.306 4.394 4.120 -0.052 0.000 0.284 62 V C 0.288 176.406 176.094 0.041 0.000 1.018 62 V CA -0.664 61.650 62.300 0.024 0.000 0.841 62 V CB 1.482 33.343 31.823 0.063 0.000 0.991 62 V HN 0.876 nan 8.190 nan 0.000 0.437 63 K N 4.221 124.642 120.400 0.034 0.000 2.250 63 K HA 0.425 4.713 4.320 -0.052 0.000 0.280 63 K C -0.788 175.836 176.600 0.041 0.000 1.098 63 K CA -0.368 55.929 56.287 0.018 0.000 0.916 63 K CB 0.949 33.436 32.500 -0.022 0.000 1.209 63 K HN 0.552 nan 8.250 nan 0.000 0.461 64 V N 7.226 127.175 119.914 0.058 0.000 2.322 64 V HA 0.138 4.227 4.120 -0.052 0.000 0.258 64 V C 0.145 176.270 176.094 0.052 0.000 1.074 64 V CA -0.723 61.617 62.300 0.066 0.000 0.909 64 V CB -0.095 31.782 31.823 0.089 0.000 1.090 64 V HN 0.623 nan 8.190 nan 0.000 0.486 65 I N 3.773 124.350 120.570 0.013 0.000 2.331 65 I HA 0.563 4.701 4.170 -0.052 0.000 0.292 65 I C 0.285 176.477 176.117 0.125 0.000 0.998 65 I CA 0.646 61.958 61.300 0.019 0.000 1.267 65 I CB 1.672 39.562 38.000 -0.184 0.000 1.386 65 I HN 0.468 nan 8.210 nan 0.000 0.476 66 S N 5.499 121.271 115.700 0.120 0.000 2.499 66 S HA 0.362 4.800 4.470 -0.052 0.000 0.279 66 S C 0.914 175.525 174.600 0.018 0.000 1.219 66 S CA -0.570 57.641 58.200 0.018 0.000 1.062 66 S CB 0.850 64.067 63.200 0.028 0.000 0.978 66 S HN 0.810 nan 8.310 nan 0.000 0.489 67 K N 3.073 123.435 120.400 -0.063 0.000 2.288 67 K HA -0.047 4.241 4.320 -0.052 0.000 0.201 67 K C 2.353 178.945 176.600 -0.013 0.000 1.048 67 K CA 1.001 57.304 56.287 0.028 0.000 0.956 67 K CB -0.128 32.351 32.500 -0.034 0.000 0.746 67 K HN 0.631 nan 8.250 nan 0.000 0.461 68 R N 0.810 121.266 120.500 -0.074 0.000 2.299 68 R HA 0.032 4.340 4.340 -0.052 0.000 0.197 68 R C 1.908 178.207 176.300 -0.002 0.000 0.971 68 R CA 1.359 57.431 56.100 -0.047 0.000 1.030 68 R CB -1.159 29.094 30.300 -0.077 0.000 0.932 68 R HN 0.420 nan 8.270 nan 0.000 0.477 69 Q N -0.986 118.828 119.800 0.025 0.000 2.280 69 Q HA 0.722 5.030 4.340 -0.052 0.000 0.228 69 Q C 0.815 176.872 176.000 0.096 0.000 0.857 69 Q CA 0.829 56.666 55.803 0.056 0.000 0.939 69 Q CB 0.201 28.977 28.738 0.062 0.000 1.114 69 Q HN 1.172 nan 8.270 nan 0.000 0.514 70 V N -0.934 119.051 119.914 0.118 0.000 2.888 70 V HA 0.884 4.972 4.120 -0.052 0.000 0.309 70 V C -0.328 175.833 176.094 0.112 0.000 1.114 70 V CA -0.810 61.590 62.300 0.166 0.000 0.940 70 V CB 1.414 33.400 31.823 0.272 0.000 1.021 70 V HN 0.388 nan 8.190 nan 0.000 0.426 71 K N 1.925 122.364 120.400 0.065 0.000 2.172 71 K HA 0.924 5.213 4.320 -0.052 0.000 0.276 71 K C -0.048 176.485 176.600 -0.111 0.000 1.013 71 K CA 0.348 56.629 56.287 -0.010 0.000 0.913 71 K CB 1.047 33.544 32.500 -0.005 0.000 1.055 71 K HN 2.312 nan 8.250 nan 0.000 0.461 75 D N 0.105 120.397 120.400 -0.179 0.000 2.326 75 D HA 0.782 5.391 4.640 -0.052 0.000 0.248 75 D C 0.776 176.987 176.300 -0.149 0.000 1.001 75 D CA 0.690 54.604 54.000 -0.143 0.000 0.961 75 D CB 1.131 41.853 40.800 -0.131 0.000 1.183 75 D HN 0.798 nan 8.370 nan 0.000 0.502 76 K N -1.466 118.876 120.400 -0.096 0.000 2.410 76 K HA 0.559 4.847 4.320 -0.052 0.000 0.204 76 K C 2.140 178.715 176.600 -0.040 0.000 1.268 76 K CA 1.411 57.657 56.287 -0.068 0.000 0.896 76 K CB -0.771 31.698 32.500 -0.050 0.000 1.401 76 K HN 0.732 nan 8.250 nan 0.000 0.479 77 E N 0.551 120.730 120.200 -0.035 0.000 2.166 77 E HA 0.278 4.597 4.350 -0.052 0.000 0.192 77 E C 2.436 179.023 176.600 -0.022 0.000 0.967 77 E CA 1.448 57.837 56.400 -0.019 0.000 0.840 77 E CB -0.837 28.854 29.700 -0.015 0.000 0.795 77 E HN 0.755 nan 8.360 nan 0.000 0.470 78 S N 0.391 116.069 115.700 -0.037 0.000 2.447 78 S HA 0.237 4.676 4.470 -0.052 0.000 0.233 78 S C 2.471 177.043 174.600 -0.047 0.000 1.006 78 S CA 2.039 60.215 58.200 -0.039 0.000 0.957 78 S CB -0.919 62.253 63.200 -0.047 0.000 0.773 78 S HN 1.172 nan 8.310 nan 0.000 0.507 79 L N 0.417 121.601 121.223 -0.065 0.000 2.083 79 L HA 0.352 4.661 4.340 -0.052 0.000 0.209 79 L C 3.170 180.027 176.870 -0.021 0.000 1.083 79 L CA 2.276 57.069 54.840 -0.078 0.000 0.752 79 L CB -2.066 39.911 42.059 -0.138 0.000 0.899 79 L HN 0.801 nan 8.230 nan 0.000 0.433 80 L N -0.721 120.505 121.223 0.005 0.000 2.156 80 L HA 0.150 4.458 4.340 -0.052 0.000 0.208 80 L C 3.117 179.992 176.870 0.010 0.000 1.095 80 L CA 2.843 57.699 54.840 0.027 0.000 0.770 80 L CB -2.159 39.922 42.059 0.035 0.000 0.914 80 L HN 0.788 nan 8.230 nan 0.000 0.439 81 R N 0.121 120.620 120.500 -0.002 0.000 2.075 81 R HA -0.013 4.296 4.340 -0.052 0.000 0.232 81 R C 2.363 178.658 176.300 -0.008 0.000 1.126 81 R CA 2.667 58.764 56.100 -0.004 0.000 0.963 81 R CB -1.697 28.598 30.300 -0.009 0.000 0.858 81 R HN 0.916 nan 8.270 nan 0.000 0.435 82 E N 0.309 120.499 120.200 -0.016 0.000 2.072 82 E HA 0.200 4.519 4.350 -0.052 0.000 0.191 82 E C 2.546 179.131 176.600 -0.024 0.000 0.985 82 E CA 1.469 57.857 56.400 -0.020 0.000 0.801 82 E CB -1.113 28.570 29.700 -0.030 0.000 0.750 82 E HN 0.917 nan 8.360 nan 0.000 0.452 83 V N 0.229 120.131 119.914 -0.021 0.000 2.626 83 V HA 0.001 4.090 4.120 -0.052 0.000 0.252 83 V C 2.631 178.716 176.094 -0.015 0.000 1.067 83 V CA 3.158 65.445 62.300 -0.023 0.000 1.081 83 V CB -1.385 30.439 31.823 0.002 0.000 0.686 83 V HN 0.637 nan 8.190 nan 0.000 0.468 84 Q N -0.305 119.493 119.800 -0.004 0.000 2.083 84 Q HA -0.111 4.197 4.340 -0.052 0.000 0.198 84 Q C 2.333 178.338 176.000 0.009 0.000 0.969 84 Q CA 1.684 57.490 55.803 0.004 0.000 0.838 84 Q CB -0.697 28.047 28.738 0.009 0.000 0.900 84 Q HN 0.845 nan 8.270 nan 0.000 0.436 85 L N 0.106 121.332 121.223 0.004 0.000 2.017 85 L HA -0.052 4.256 4.340 -0.052 0.000 0.208 85 L C 2.477 179.357 176.870 0.018 0.000 1.073 85 L CA 1.833 56.678 54.840 0.009 0.000 0.745 85 L CB -0.455 41.606 42.059 0.003 0.000 0.894 85 L HN 0.476 nan 8.230 nan 0.000 0.432 86 L N 0.030 121.256 121.223 0.004 0.000 2.189 86 L HA -0.243 4.066 4.340 -0.052 0.000 0.214 86 L C 2.848 179.737 176.870 0.033 0.000 1.097 86 L CA 1.858 56.699 54.840 0.002 0.000 0.764 86 L CB -1.106 40.902 42.059 -0.085 0.000 0.900 86 L HN 0.409 nan 8.230 nan 0.000 0.436 87 K N -0.415 120.005 120.400 0.034 0.000 2.314 87 K HA 0.158 4.446 4.320 -0.052 0.000 0.198 87 K C 1.883 178.537 176.600 0.090 0.000 1.045 87 K CA 0.976 57.302 56.287 0.064 0.000 0.988 87 K CB -1.013 31.519 32.500 0.053 0.000 0.783 87 K HN 0.464 nan 8.250 nan 0.000 0.484 88 Q N 0.525 120.370 119.800 0.074 0.000 2.239 88 Q HA 0.547 4.855 4.340 -0.052 0.000 0.219 88 Q C 0.260 176.326 176.000 0.110 0.000 0.901 88 Q CA 0.333 56.185 55.803 0.082 0.000 0.949 88 Q CB -0.948 27.823 28.738 0.055 0.000 1.038 88 Q HN 0.747 nan 8.270 nan 0.000 0.458 89 L N -3.375 117.940 121.223 0.152 0.000 2.439 89 L HA 0.793 5.102 4.340 -0.052 0.000 0.270 89 L C -0.540 176.512 176.870 0.304 0.000 0.972 89 L CA -0.742 54.249 54.840 0.251 0.000 0.836 89 L CB 1.887 44.052 42.059 0.176 0.000 1.255 89 L HN 0.018 nan 8.230 nan 0.000 0.404 90 D N 0.150 120.741 120.400 0.319 0.000 2.446 90 D HA 0.589 5.197 4.640 -0.052 0.000 0.251 90 D C -1.218 175.208 176.300 0.209 0.000 1.137 90 D CA -0.292 53.850 54.000 0.238 0.000 0.890 90 D CB 1.096 41.999 40.800 0.171 0.000 1.071 90 D HN 0.836 nan 8.370 nan 0.000 0.528 91 H N 1.052 120.173 119.070 0.084 0.000 2.806 91 H HA 0.542 5.066 4.556 -0.053 0.000 0.367 91 H C -2.314 173.015 175.328 0.003 0.000 1.136 91 H CA -1.814 54.203 56.048 -0.051 0.000 1.178 91 H CB 2.916 32.564 29.762 -0.190 0.000 1.718 91 H HN 0.122 nan 8.280 nan 0.000 0.540 92 P HA 0.053 nan 4.420 nan 0.000 0.242 92 P C -0.064 177.062 177.300 -0.290 0.000 1.197 92 P CA 0.697 63.600 63.100 -0.327 0.000 0.765 92 P CB 0.363 31.881 31.700 -0.303 0.000 0.936 93 N N -1.196 117.340 118.700 -0.274 0.000 2.159 93 N HA 0.198 4.907 4.740 -0.052 0.000 0.217 93 N C 0.077 175.649 175.510 0.104 0.000 1.223 93 N CA 0.063 53.096 53.050 -0.029 0.000 0.896 93 N CB 1.284 39.805 38.487 0.055 0.000 1.064 93 N HN 0.203 nan 8.380 nan 0.000 0.518 94 I N 1.327 122.015 120.570 0.197 0.000 2.465 94 I HA 0.262 4.400 4.170 -0.052 0.000 0.291 94 I C -0.006 176.259 176.117 0.247 0.000 1.014 94 I CA -1.017 60.415 61.300 0.220 0.000 1.093 94 I CB 2.195 40.375 38.000 0.300 0.000 1.267 94 I HN -0.120 nan 8.210 nan 0.000 0.431 95 M N 6.665 126.452 119.600 0.312 0.000 2.286 95 M HA -0.068 4.380 4.480 -0.052 0.000 0.365 95 M C -0.222 176.221 176.300 0.239 0.000 1.443 95 M CA 0.981 56.475 55.300 0.325 0.000 0.951 95 M CB -0.041 32.765 32.600 0.342 0.000 1.961 95 M HN 0.326 nan 8.290 nan 0.000 0.468 96 K N 4.937 125.431 120.400 0.157 0.000 2.263 96 K HA 0.533 4.822 4.320 -0.052 0.000 0.282 96 K C -1.015 175.437 176.600 -0.246 0.000 1.089 96 K CA -0.312 55.974 56.287 -0.002 0.000 0.907 96 K CB 0.196 32.694 32.500 -0.002 0.000 1.148 96 K HN 0.736 nan 8.250 nan 0.000 0.470 97 L N 5.431 126.586 121.223 -0.113 0.000 2.260 97 L HA 0.319 4.627 4.340 -0.052 0.000 0.289 97 L C 0.216 177.080 176.870 -0.011 0.000 1.057 97 L CA -0.081 54.685 54.840 -0.123 0.000 0.811 97 L CB -0.695 41.326 42.059 -0.063 0.000 1.184 97 L HN 0.884 nan 8.230 nan 0.000 0.429 98 Y N 1.564 121.885 120.300 0.034 0.000 2.262 98 Y HA 0.417 4.936 4.550 -0.052 0.000 0.295 98 Y C 1.444 177.354 175.900 0.018 0.000 1.121 98 Y CA 1.011 59.138 58.100 0.045 0.000 1.144 98 Y CB 0.541 39.045 38.460 0.073 0.000 1.043 98 Y HN 0.798 nan 8.280 nan 0.000 0.528 99 E N -0.413 119.867 120.200 0.134 0.000 2.375 99 E HA 0.565 4.884 4.350 -0.052 0.000 0.280 99 E C -1.849 174.628 176.600 -0.206 0.000 0.972 99 E CA -0.242 56.098 56.400 -0.101 0.000 0.782 99 E CB 0.252 29.859 29.700 -0.156 0.000 1.229 99 E HN 0.177 nan 8.360 nan 0.000 0.439 100 F N 1.711 121.455 119.950 -0.344 0.000 2.427 100 F HA 0.859 5.355 4.527 -0.052 0.000 0.348 100 F C -0.854 174.784 175.800 -0.269 0.000 1.125 100 F CA -1.459 56.437 58.000 -0.173 0.000 0.989 100 F CB 0.329 39.303 39.000 -0.043 0.000 1.165 100 F HN 0.533 nan 8.300 nan 0.000 0.442 101 F N 1.081 121.193 119.950 0.269 0.000 2.556 101 F HA 0.697 5.193 4.527 -0.053 0.000 0.327 101 F C -0.017 175.882 175.800 0.166 0.000 1.059 101 F CA -1.469 56.699 58.000 0.280 0.000 0.953 101 F CB 2.360 41.630 39.000 0.450 0.000 1.227 101 F HN 0.629 nan 8.300 nan 0.000 0.478 102 E N 0.928 121.312 120.200 0.307 0.000 2.195 102 E HA 0.448 4.767 4.350 -0.052 0.000 0.271 102 E C -1.742 174.878 176.600 0.032 0.000 0.923 102 E CA -0.318 56.076 56.400 -0.011 0.000 0.790 102 E CB 1.728 31.411 29.700 -0.028 0.000 1.155 102 E HN 0.614 nan 8.360 nan 0.000 0.402 103 D N 1.278 121.600 120.400 -0.131 0.000 2.636 103 D HA 0.446 5.055 4.640 -0.052 0.000 0.275 103 D C 0.562 176.808 176.300 -0.090 0.000 1.130 103 D CA 0.088 54.086 54.000 -0.004 0.000 1.031 103 D CB 1.063 41.936 40.800 0.122 0.000 1.451 103 D HN 0.289 nan 8.370 nan 0.000 0.505 104 K N -0.410 119.982 120.400 -0.014 0.000 2.026 104 K HA 0.082 4.371 4.320 -0.052 0.000 0.208 104 K C 1.506 178.027 176.600 -0.131 0.000 1.048 104 K CA 1.715 57.971 56.287 -0.051 0.000 0.929 104 K CB -0.887 31.613 32.500 -0.001 0.000 0.713 104 K HN 0.458 nan 8.250 nan 0.000 0.439 105 G N -1.451 107.238 108.800 -0.185 0.000 3.979 105 G HA2 0.478 4.407 3.960 -0.052 0.000 0.287 105 G HA3 0.478 4.407 3.960 -0.052 0.000 0.287 105 G C -0.487 174.003 174.900 -0.683 0.000 1.011 105 G CA -0.187 44.675 45.100 -0.397 0.000 0.818 105 G HN 0.333 nan 8.290 nan 0.000 0.470 106 Y N -1.066 119.072 120.300 -0.269 0.000 2.581 106 Y HA 0.712 5.231 4.550 -0.053 0.000 0.345 106 Y C -1.014 174.471 175.900 -0.691 0.000 1.036 106 Y CA -1.541 56.302 58.100 -0.429 0.000 1.042 106 Y CB 1.983 40.105 38.460 -0.562 0.000 1.289 106 Y HN -0.051 nan 8.280 nan 0.000 0.471 107 F N 1.282 120.967 119.950 -0.441 0.000 2.520 107 F HA 0.571 5.067 4.527 -0.052 0.000 0.322 107 F C -1.306 174.134 175.800 -0.600 0.000 1.103 107 F CA -1.147 56.615 58.000 -0.396 0.000 0.926 107 F CB 1.362 40.263 39.000 -0.165 0.000 1.154 107 F HN 0.259 nan 8.300 nan 0.000 0.453 108 Y N 3.887 124.240 120.300 0.088 0.000 2.331 108 Y HA 0.622 5.141 4.550 -0.053 0.000 0.334 108 Y C -0.978 174.962 175.900 0.067 0.000 0.960 108 Y CA -1.081 56.982 58.100 -0.063 0.000 1.130 108 Y CB 1.377 39.540 38.460 -0.495 0.000 1.164 108 Y HN 0.300 nan 8.280 nan 0.000 0.458 109 L N 4.576 125.891 121.223 0.153 0.000 2.318 109 L HA 0.530 4.839 4.340 -0.052 0.000 0.277 109 L C -0.703 176.208 176.870 0.068 0.000 1.008 109 L CA -0.517 54.366 54.840 0.072 0.000 0.846 109 L CB 1.238 43.281 42.059 -0.027 0.000 1.220 109 L HN 0.393 nan 8.230 nan 0.000 0.423 110 V N 2.405 122.376 119.914 0.096 0.000 2.461 110 V HA 0.840 4.928 4.120 -0.052 0.000 0.275 110 V C 0.723 176.805 176.094 -0.019 0.000 1.047 110 V CA -0.244 62.093 62.300 0.063 0.000 0.955 110 V CB 0.823 32.728 31.823 0.136 0.000 0.988 110 V HN 0.817 nan 8.190 nan 0.000 0.471 111 G N 2.900 111.628 108.800 -0.121 0.000 2.727 111 G HA2 0.537 4.466 3.960 -0.052 0.000 0.289 111 G HA3 0.537 4.466 3.960 -0.052 0.000 0.289 111 G C -1.236 173.396 174.900 -0.446 0.000 1.418 111 G CA -0.637 44.241 45.100 -0.371 0.000 0.818 111 G HN 0.616 nan 8.290 nan 0.000 0.486 112 E N -0.415 119.389 120.200 -0.660 0.000 2.360 112 E HA 0.313 4.632 4.350 -0.052 0.000 0.269 112 E C -0.340 175.813 176.600 -0.744 0.000 1.022 112 E CA -0.332 55.740 56.400 -0.547 0.000 0.887 112 E CB 1.516 30.934 29.700 -0.469 0.000 0.990 112 E HN 0.254 nan 8.360 nan 0.000 0.426 113 V N 6.205 125.821 119.914 -0.496 0.000 2.498 113 V HA 0.216 4.305 4.120 -0.052 0.000 0.279 113 V C -1.307 174.480 176.094 -0.511 0.000 1.048 113 V CA -0.092 61.959 62.300 -0.415 0.000 0.967 113 V CB 0.260 31.997 31.823 -0.143 0.000 0.988 113 V HN 0.566 nan 8.190 nan 0.000 0.473 114 Y N 3.720 124.037 120.300 0.028 0.000 2.331 114 Y HA 0.356 4.875 4.550 -0.052 0.000 0.334 114 Y C 1.131 177.050 175.900 0.031 0.000 0.960 114 Y CA -0.650 57.468 58.100 0.030 0.000 1.130 114 Y CB 2.033 40.510 38.460 0.028 0.000 1.164 114 Y HN 0.681 nan 8.280 nan 0.000 0.458 115 T N -2.682 111.969 114.554 0.162 0.000 3.163 115 T HA 0.131 4.450 4.350 -0.052 0.000 0.252 115 T C 1.499 176.254 174.700 0.092 0.000 1.056 115 T CA 0.386 62.546 62.100 0.101 0.000 0.947 115 T CB 0.145 69.056 68.868 0.072 0.000 1.016 115 T HN 0.870 nan 8.240 nan 0.000 0.554 116 G N 0.708 109.572 108.800 0.107 0.000 2.683 116 G HA2 0.489 4.418 3.960 -0.052 0.000 0.213 116 G HA3 0.489 4.418 3.960 -0.052 0.000 0.213 116 G C 0.947 175.893 174.900 0.077 0.000 1.142 116 G CA 0.050 45.198 45.100 0.080 0.000 0.793 116 G HN 1.035 nan 8.290 nan 0.000 0.534 117 G N -0.173 108.679 108.800 0.088 0.000 2.698 117 G HA2 -0.155 3.774 3.960 -0.052 0.000 0.225 117 G HA3 -0.155 3.774 3.960 -0.052 0.000 0.225 117 G C -0.442 174.509 174.900 0.085 0.000 1.345 117 G CA -0.375 44.776 45.100 0.085 0.000 0.871 117 G HN 0.476 nan 8.290 nan 0.000 0.540 118 E N -0.611 119.645 120.200 0.094 0.000 2.373 118 E HA 0.380 4.698 4.350 -0.052 0.000 0.263 118 E C 1.472 178.140 176.600 0.113 0.000 1.073 118 E CA -0.378 56.081 56.400 0.098 0.000 0.894 118 E CB 1.199 30.970 29.700 0.118 0.000 1.008 118 E HN 0.562 nan 8.360 nan 0.000 0.420 119 L N 2.752 124.027 121.223 0.086 0.000 2.083 119 L HA -0.138 4.171 4.340 -0.052 0.000 0.209 119 L C 1.725 178.664 176.870 0.115 0.000 1.083 119 L CA 1.531 56.413 54.840 0.069 0.000 0.752 119 L CB -0.473 41.582 42.059 -0.007 0.000 0.899 119 L HN 0.701 nan 8.230 nan 0.000 0.433 120 F N 0.726 120.670 119.950 -0.010 0.000 2.063 120 F HA -0.335 4.174 4.527 -0.031 0.000 0.298 120 F C 2.175 177.997 175.800 0.038 0.000 1.109 120 F CA 2.351 60.354 58.000 0.006 0.000 1.212 120 F CB -0.387 38.609 39.000 -0.006 0.000 0.973 120 F HN 0.231 nan 8.300 nan 0.000 0.480 121 D N -0.225 120.298 120.400 0.205 0.000 2.219 121 D HA -0.155 4.454 4.640 -0.052 0.000 0.205 121 D C 2.108 178.437 176.300 0.048 0.000 0.970 121 D CA 1.221 55.284 54.000 0.106 0.000 0.851 121 D CB -0.301 40.586 40.800 0.144 0.000 0.943 121 D HN 0.374 nan 8.370 nan 0.000 0.488 122 E N 0.501 120.754 120.200 0.089 0.000 2.107 122 E HA -0.023 4.295 4.350 -0.052 0.000 0.191 122 E C 2.112 178.811 176.600 0.165 0.000 0.982 122 E CA 0.393 56.868 56.400 0.125 0.000 0.809 122 E CB -0.186 29.633 29.700 0.199 0.000 0.756 122 E HN 0.271 nan 8.360 nan 0.000 0.459 123 I N 0.121 120.794 120.570 0.171 0.000 2.286 123 I HA -0.244 3.894 4.170 -0.052 0.000 0.248 123 I C 2.102 178.215 176.117 -0.006 0.000 1.115 123 I CA 0.850 62.267 61.300 0.196 0.000 1.392 123 I CB -0.234 37.779 38.000 0.022 0.000 1.065 123 I HN 0.126 nan 8.210 nan 0.000 0.418 124 I N 0.503 120.994 120.570 -0.132 0.000 2.179 124 I HA -0.303 3.836 4.170 -0.052 0.000 0.242 124 I C 2.802 178.871 176.117 -0.080 0.000 1.088 124 I CA 1.819 63.031 61.300 -0.147 0.000 1.357 124 I CB -0.493 37.401 38.000 -0.177 0.000 1.051 124 I HN 0.316 nan 8.210 nan 0.000 0.409 125 S N 0.850 116.517 115.700 -0.056 0.000 2.355 125 S HA -0.223 4.216 4.470 -0.052 0.000 0.222 125 S C 2.173 176.716 174.600 -0.095 0.000 1.031 125 S CA 0.960 59.125 58.200 -0.058 0.000 0.993 125 S CB -0.505 62.671 63.200 -0.040 0.000 0.859 125 S HN 0.373 nan 8.310 nan 0.000 0.453 126 R N 0.913 121.330 120.500 -0.139 0.000 2.193 126 R HA 0.053 4.362 4.340 -0.052 0.000 0.213 126 R C 1.049 177.227 176.300 -0.205 0.000 1.055 126 R CA 0.894 56.838 56.100 -0.260 0.000 0.995 126 R CB -0.080 29.864 30.300 -0.593 0.000 0.893 126 R HN 0.474 nan 8.270 nan 0.000 0.459 127 K N -2.022 118.313 120.400 -0.109 0.000 8.070 127 K HA -0.294 3.995 4.320 -0.052 0.000 0.487 127 K C 0.279 176.858 176.600 -0.035 0.000 0.363 127 K CA 2.093 58.336 56.287 -0.073 0.000 1.957 127 K CB -0.695 31.754 32.500 -0.086 0.000 0.676 127 K HN 0.152 nan 8.250 nan 0.000 0.908 128 R N -0.362 120.094 120.500 -0.073 0.000 2.740 128 R HA 0.547 4.855 4.340 -0.052 0.000 0.273 128 R C -1.653 174.616 176.300 -0.051 0.000 0.998 128 R CA -0.609 55.485 56.100 -0.011 0.000 0.900 128 R CB 1.259 31.502 30.300 -0.096 0.000 1.223 128 R HN -0.044 nan 8.270 nan 0.000 0.466 129 F N 0.915 120.801 119.950 -0.107 0.000 2.495 129 F HA 0.346 4.846 4.527 -0.045 0.000 0.327 129 F C 0.386 176.140 175.800 -0.076 0.000 1.103 129 F CA -0.554 57.401 58.000 -0.075 0.000 0.949 129 F CB 2.178 41.148 39.000 -0.050 0.000 1.142 129 F HN 0.494 nan 8.300 nan 0.000 0.457 130 S N 1.316 117.062 115.700 0.077 0.000 2.572 130 S HA 0.083 4.521 4.470 -0.052 0.000 0.279 130 S C 0.944 175.571 174.600 0.046 0.000 1.341 130 S CA -0.549 57.670 58.200 0.032 0.000 1.043 130 S CB 0.750 63.958 63.200 0.012 0.000 0.887 130 S HN 0.776 nan 8.310 nan 0.000 0.516 131 E N 0.843 121.035 120.200 -0.013 0.000 2.130 131 E HA -0.163 4.156 4.350 -0.052 0.000 0.196 131 E C 1.843 178.222 176.600 -0.368 0.000 0.998 131 E CA 1.323 57.678 56.400 -0.076 0.000 0.806 131 E CB -0.256 29.299 29.700 -0.242 0.000 0.738 131 E HN 0.575 nan 8.360 nan 0.000 0.459 132 V N 1.572 121.348 119.914 -0.230 0.000 2.427 132 V HA -0.200 3.889 4.120 -0.052 0.000 0.248 132 V C 1.373 177.441 176.094 -0.043 0.000 1.051 132 V CA 2.005 64.268 62.300 -0.062 0.000 1.048 132 V CB -0.113 31.802 31.823 0.152 0.000 0.666 132 V HN 0.157 nan 8.190 nan 0.000 0.456 133 D N 0.420 120.839 120.400 0.031 0.000 2.123 133 D HA -0.019 4.590 4.640 -0.052 0.000 0.200 133 D C 2.192 178.553 176.300 0.102 0.000 0.976 133 D CA 1.506 55.573 54.000 0.111 0.000 0.831 133 D CB -0.359 40.576 40.800 0.224 0.000 0.974 133 D HN 0.516 nan 8.370 nan 0.000 0.469 134 A N 1.021 123.909 122.820 0.112 0.000 1.933 134 A HA -0.021 4.268 4.320 -0.052 0.000 0.218 134 A C 2.268 179.925 177.584 0.122 0.000 1.175 134 A CA 2.022 54.126 52.037 0.112 0.000 0.628 134 A CB -0.547 18.595 19.000 0.236 0.000 0.814 134 A HN 0.229 nan 8.150 nan 0.000 0.444 135 A N -0.567 122.197 122.820 -0.093 0.000 1.897 135 A HA -0.070 4.218 4.320 -0.052 0.000 0.215 135 A C 2.326 179.830 177.584 -0.134 0.000 1.181 135 A CA 1.889 53.717 52.037 -0.348 0.000 0.620 135 A CB -0.675 17.799 19.000 -0.877 0.000 0.821 135 A HN 0.467 nan 8.150 nan 0.000 0.443 136 R N -0.054 120.392 120.500 -0.089 0.000 2.080 136 R HA -0.110 4.198 4.340 -0.052 0.000 0.236 136 R C 2.037 178.319 176.300 -0.029 0.000 1.137 136 R CA 1.918 57.992 56.100 -0.044 0.000 0.943 136 R CB -1.318 28.972 30.300 -0.017 0.000 0.846 136 R HN 0.668 nan 8.270 nan 0.000 0.431 137 I N 0.405 120.958 120.570 -0.028 0.000 2.142 137 I HA -0.222 3.917 4.170 -0.052 0.000 0.240 137 I C 2.463 178.560 176.117 -0.032 0.000 1.078 137 I CA 1.520 62.791 61.300 -0.048 0.000 1.343 137 I CB -0.317 37.616 38.000 -0.111 0.000 1.046 137 I HN 0.249 nan 8.210 nan 0.000 0.405 138 I N 0.364 120.936 120.570 0.003 0.000 2.394 138 I HA -0.234 3.905 4.170 -0.052 0.000 0.251 138 I C 2.589 178.727 176.117 0.035 0.000 1.136 138 I CA 1.349 62.672 61.300 0.039 0.000 1.425 138 I CB -1.276 36.803 38.000 0.132 0.000 1.079 138 I HN 0.308 nan 8.210 nan 0.000 0.425 139 R N 0.839 121.352 120.500 0.021 0.000 2.066 139 R HA -0.176 4.133 4.340 -0.052 0.000 0.232 139 R C 2.181 178.489 176.300 0.015 0.000 1.131 139 R CA 1.381 57.492 56.100 0.018 0.000 0.955 139 R CB -0.063 30.237 30.300 -0.001 0.000 0.851 139 R HN 0.428 nan 8.270 nan 0.000 0.432 140 Q N -0.326 119.474 119.800 0.001 0.000 2.124 140 Q HA -0.127 4.181 4.340 -0.052 0.000 0.202 140 Q C 2.119 178.122 176.000 0.005 0.000 0.977 140 Q CA 1.657 57.462 55.803 0.003 0.000 0.850 140 Q CB 0.109 28.832 28.738 -0.025 0.000 0.901 140 Q HN 0.197 nan 8.270 nan 0.000 0.429 141 V N 0.684 120.589 119.914 -0.016 0.000 2.255 141 V HA -0.227 3.861 4.120 -0.052 0.000 0.243 141 V C 2.111 178.184 176.094 -0.035 0.000 1.038 141 V CA 1.395 63.674 62.300 -0.036 0.000 1.008 141 V CB -0.454 31.338 31.823 -0.051 0.000 0.645 141 V HN 0.356 nan 8.190 nan 0.000 0.449 142 L N 1.018 122.233 121.223 -0.015 0.000 2.261 142 L HA -0.177 4.131 4.340 -0.052 0.000 0.216 142 L C 2.706 179.562 176.870 -0.023 0.000 1.114 142 L CA 1.647 56.478 54.840 -0.015 0.000 0.777 142 L CB -0.572 41.500 42.059 0.021 0.000 0.910 142 L HN 0.604 nan 8.230 nan 0.000 0.440 143 S N -0.437 115.262 115.700 -0.002 0.000 2.355 143 S HA -0.111 4.327 4.470 -0.052 0.000 0.222 143 S C 2.117 176.677 174.600 -0.066 0.000 1.031 143 S CA 0.934 59.129 58.200 -0.008 0.000 0.993 143 S CB -0.973 62.274 63.200 0.078 0.000 0.859 143 S HN 0.394 nan 8.310 nan 0.000 0.453 144 G N 2.376 111.156 108.800 -0.033 0.000 2.440 144 G HA2 -0.092 3.836 3.960 -0.052 0.000 0.218 144 G HA3 -0.092 3.836 3.960 -0.052 0.000 0.218 144 G C 1.400 176.226 174.900 -0.123 0.000 1.154 144 G CA 1.086 46.157 45.100 -0.048 0.000 0.767 144 G HN 0.506 nan 8.290 nan 0.000 0.552 145 I N 1.572 122.037 120.570 -0.175 0.000 2.286 145 I HA -0.096 4.043 4.170 -0.052 0.000 0.248 145 I C 2.774 178.636 176.117 -0.427 0.000 1.115 145 I CA 1.367 62.458 61.300 -0.349 0.000 1.392 145 I CB -1.693 36.123 38.000 -0.306 0.000 1.065 145 I HN 0.094 nan 8.210 nan 0.000 0.418 146 T N 0.169 114.611 114.554 -0.186 0.000 2.770 146 T HA -0.190 4.129 4.350 -0.052 0.000 0.263 146 T C 1.815 176.513 174.700 -0.003 0.000 1.039 146 T CA 0.970 63.027 62.100 -0.071 0.000 1.142 146 T CB -0.498 68.360 68.868 -0.017 0.000 0.868 146 T HN 0.218 nan 8.240 nan 0.000 0.435 147 Y N 0.732 120.925 120.300 -0.178 0.000 2.639 147 Y HA 0.174 4.693 4.550 -0.053 0.000 0.297 147 Y C 1.882 177.718 175.900 -0.107 0.000 1.151 147 Y CA 0.290 58.287 58.100 -0.171 0.000 1.335 147 Y CB -0.415 37.854 38.460 -0.317 0.000 0.994 147 Y HN 0.196 nan 8.280 nan 0.000 0.548 148 M N -2.542 116.982 119.600 -0.128 0.000 2.858 148 M HA -0.027 4.421 4.480 -0.052 0.000 0.255 148 M C 1.673 178.006 176.300 0.054 0.000 1.336 148 M CA 0.436 55.669 55.300 -0.111 0.000 1.220 148 M CB -0.131 32.384 32.600 -0.142 0.000 1.252 148 M HN 0.039 nan 8.290 nan 0.000 0.538 149 H N 1.465 120.518 119.070 -0.027 0.000 2.456 149 H HA -0.091 4.433 4.556 -0.052 0.000 0.296 149 H C 1.766 177.087 175.328 -0.013 0.000 1.079 149 H CA 1.289 57.334 56.048 -0.006 0.000 1.322 149 H CB -0.415 29.355 29.762 0.014 0.000 1.388 149 H HN 0.416 nan 8.280 nan 0.000 0.538 150 K N -0.116 120.343 120.400 0.099 0.000 2.296 150 K HA 0.005 4.294 4.320 -0.052 0.000 0.200 150 K C 0.824 177.429 176.600 0.007 0.000 1.048 150 K CA 1.020 57.336 56.287 0.047 0.000 0.966 150 K CB 0.308 32.835 32.500 0.046 0.000 0.754 150 K HN 0.107 nan 8.250 nan 0.000 0.466 151 N N 0.903 119.590 118.700 -0.022 0.000 2.251 151 N HA -0.002 4.707 4.740 -0.052 0.000 0.217 151 N C -0.364 175.140 175.510 -0.009 0.000 1.124 151 N CA 0.691 53.715 53.050 -0.043 0.000 0.843 151 N CB 1.165 39.580 38.487 -0.120 0.000 1.024 151 N HN 0.367 nan 8.380 nan 0.000 0.501 152 K N 0.728 121.135 120.400 0.012 0.000 3.071 152 K HA -0.182 4.106 4.320 -0.052 0.000 0.265 152 K C -0.048 176.573 176.600 0.036 0.000 1.060 152 K CA 1.134 57.427 56.287 0.010 0.000 0.767 152 K CB -2.835 29.660 32.500 -0.009 0.000 1.241 152 K HN 0.416 nan 8.250 nan 0.000 0.486 153 I N 0.543 121.161 120.570 0.079 0.000 2.388 153 I HA 0.358 4.496 4.170 -0.052 0.000 0.281 153 I C 0.512 176.745 176.117 0.193 0.000 1.046 153 I CA -1.078 60.293 61.300 0.118 0.000 1.187 153 I CB 1.906 39.976 38.000 0.116 0.000 1.351 153 I HN 0.201 nan 8.210 nan 0.000 0.472 154 V N 6.274 126.293 119.914 0.175 0.000 2.383 154 V HA 0.177 4.265 4.120 -0.052 0.000 0.275 154 V C 1.228 177.476 176.094 0.257 0.000 1.036 154 V CA 0.006 62.450 62.300 0.240 0.000 0.889 154 V CB 1.005 32.927 31.823 0.165 0.000 0.985 154 V HN 0.719 nan 8.190 nan 0.000 0.459 155 H N 5.964 125.145 119.070 0.185 0.000 2.293 155 H HA -0.067 4.458 4.556 -0.051 0.000 0.300 155 H C 2.012 177.422 175.328 0.136 0.000 1.082 155 H CA 2.177 58.312 56.048 0.145 0.000 1.308 155 H CB 0.282 30.081 29.762 0.063 0.000 1.375 155 H HN 0.866 nan 8.280 nan 0.000 0.495 156 R N -0.156 120.527 120.500 0.305 0.000 3.943 156 R HA -0.195 4.114 4.340 -0.052 0.000 0.459 156 R C -0.405 175.978 176.300 0.139 0.000 0.939 156 R CA 1.564 57.743 56.100 0.133 0.000 1.515 156 R CB -1.411 28.917 30.300 0.046 0.000 2.164 156 R HN 0.419 nan 8.270 nan 0.000 0.516 157 D N 0.416 121.027 120.400 0.351 0.000 2.891 157 D HA 0.167 4.775 4.640 -0.052 0.000 0.332 157 D C -0.870 175.462 176.300 0.052 0.000 1.369 157 D CA -0.350 53.790 54.000 0.233 0.000 0.827 157 D CB 0.118 41.044 40.800 0.209 0.000 1.141 157 D HN 0.104 nan 8.370 nan 0.000 0.464 158 L N 2.267 123.391 121.223 -0.165 0.000 2.361 158 L HA 0.318 4.627 4.340 -0.052 0.000 0.278 158 L C -0.074 176.603 176.870 -0.322 0.000 1.113 158 L CA 0.609 55.183 54.840 -0.444 0.000 0.849 158 L CB -0.009 41.841 42.059 -0.348 0.000 1.155 158 L HN 0.152 nan 8.230 nan 0.000 0.452 159 K N 2.954 123.096 120.400 -0.429 0.000 2.625 159 K HA 0.443 4.731 4.320 -0.052 0.000 0.284 159 K C -2.777 173.569 176.600 -0.423 0.000 0.984 159 K CA -1.489 54.374 56.287 -0.707 0.000 0.865 159 K CB 0.763 32.824 32.500 -0.733 0.000 1.468 159 K HN 0.003 nan 8.250 nan 0.000 0.407 160 P HA -0.167 nan 4.420 nan 0.000 0.220 160 P C 0.194 177.491 177.300 -0.006 0.000 1.144 160 P CA 1.291 64.343 63.100 -0.080 0.000 0.800 160 P CB 0.174 31.930 31.700 0.094 0.000 0.772 161 E N -1.076 119.067 120.200 -0.094 0.000 2.152 161 E HA -0.070 4.249 4.350 -0.052 0.000 0.192 161 E C 1.171 177.733 176.600 -0.064 0.000 0.983 161 E CA 0.713 57.040 56.400 -0.122 0.000 0.818 161 E CB -0.507 29.026 29.700 -0.277 0.000 0.758 161 E HN 0.214 nan 8.360 nan 0.000 0.467 162 N N 0.306 118.961 118.700 -0.074 0.000 2.362 162 N HA 0.096 4.805 4.740 -0.052 0.000 0.204 162 N C -0.792 174.718 175.510 0.001 0.000 1.166 162 N CA 0.342 53.391 53.050 -0.003 0.000 0.831 162 N CB 0.394 38.897 38.487 0.026 0.000 1.008 162 N HN 0.106 nan 8.380 nan 0.000 0.472 163 L N 1.080 122.286 121.223 -0.028 0.000 2.372 163 L HA 0.473 4.782 4.340 -0.052 0.000 0.274 163 L C -0.421 176.440 176.870 -0.015 0.000 0.988 163 L CA -0.401 54.418 54.840 -0.035 0.000 0.833 163 L CB 1.992 44.008 42.059 -0.071 0.000 1.236 163 L HN -0.257 nan 8.230 nan 0.000 0.410 164 L N 3.881 125.086 121.223 -0.031 0.000 2.334 164 L HA 0.603 4.911 4.340 -0.052 0.000 0.272 164 L C -0.462 176.362 176.870 -0.076 0.000 1.020 164 L CA -0.841 53.988 54.840 -0.018 0.000 0.812 164 L CB 2.182 44.266 42.059 0.041 0.000 1.264 164 L HN 0.461 nan 8.230 nan 0.000 0.439 165 L N 1.308 122.523 121.223 -0.013 0.000 2.309 165 L HA 0.283 4.591 4.340 -0.052 0.000 0.282 165 L C 1.170 178.052 176.870 0.020 0.000 1.036 165 L CA -0.375 54.456 54.840 -0.015 0.000 0.806 165 L CB 1.589 43.666 42.059 0.030 0.000 1.220 165 L HN 0.630 nan 8.230 nan 0.000 0.429 166 E N 0.646 120.844 120.200 -0.003 0.000 2.118 166 E HA -0.134 4.184 4.350 -0.052 0.000 0.195 166 E C 0.436 177.125 176.600 0.149 0.000 0.992 166 E CA 1.131 57.604 56.400 0.122 0.000 0.804 166 E CB 0.206 29.959 29.700 0.088 0.000 0.741 166 E HN 0.562 nan 8.360 nan 0.000 0.458 167 S N -2.275 113.477 115.700 0.088 0.000 2.672 167 S HA 0.232 4.671 4.470 -0.052 0.000 0.271 167 S C -0.463 174.170 174.600 0.056 0.000 1.171 167 S CA -0.776 57.469 58.200 0.075 0.000 0.817 167 S CB 1.107 64.346 63.200 0.065 0.000 1.150 167 S HN -0.084 nan 8.310 nan 0.000 0.478 168 K N 0.840 121.268 120.400 0.048 0.000 2.574 168 K HA 0.075 4.364 4.320 -0.052 0.000 0.193 168 K C 0.504 177.121 176.600 0.029 0.000 1.035 168 K CA 0.259 56.569 56.287 0.038 0.000 0.982 168 K CB -0.067 32.453 32.500 0.032 0.000 0.795 168 K HN 0.329 nan 8.250 nan 0.000 0.491 169 S N 0.512 116.229 115.700 0.029 0.000 2.549 169 S HA 0.146 4.584 4.470 -0.052 0.000 0.279 169 S C 1.317 175.930 174.600 0.022 0.000 1.321 169 S CA -0.017 58.196 58.200 0.022 0.000 1.054 169 S CB 1.188 64.401 63.200 0.021 0.000 0.899 169 S HN 0.343 nan 8.310 nan 0.000 0.497 170 K N 2.677 123.086 120.400 0.016 0.000 2.280 170 K HA -0.028 4.260 4.320 -0.052 0.000 0.202 170 K C 1.769 178.383 176.600 0.023 0.000 1.047 170 K CA 2.100 58.398 56.287 0.018 0.000 0.942 170 K CB -1.869 30.632 32.500 0.003 0.000 0.739 170 K HN 0.933 nan 8.250 nan 0.000 0.457 171 D N 0.060 120.469 120.400 0.016 0.000 2.323 171 D HA 0.475 5.084 4.640 -0.052 0.000 0.209 171 D C 1.259 177.564 176.300 0.009 0.000 0.973 171 D CA 0.461 54.468 54.000 0.011 0.000 0.874 171 D CB -0.348 40.456 40.800 0.007 0.000 0.930 171 D HN 0.862 nan 8.370 nan 0.000 0.521 172 A N 0.902 123.730 122.820 0.013 0.000 2.567 172 A HA 0.315 4.604 4.320 -0.052 0.000 0.240 172 A C 0.538 178.116 177.584 -0.010 0.000 1.053 172 A CA -0.224 51.817 52.037 0.007 0.000 0.755 172 A CB -0.087 18.924 19.000 0.020 0.000 0.978 172 A HN 0.535 nan 8.150 nan 0.000 0.507 173 N N 0.850 119.530 118.700 -0.034 0.000 2.399 173 N HA 0.212 4.920 4.740 -0.052 0.000 0.250 173 N C 0.093 175.551 175.510 -0.087 0.000 1.272 173 N CA -0.213 52.801 53.050 -0.060 0.000 0.928 173 N CB 0.874 39.310 38.487 -0.085 0.000 1.158 173 N HN 0.740 nan 8.380 nan 0.000 0.463 174 I N -0.404 120.111 120.570 -0.092 0.000 2.488 174 I HA 0.433 4.572 4.170 -0.052 0.000 0.299 174 I C -0.489 175.533 176.117 -0.158 0.000 0.984 174 I CA -0.648 60.586 61.300 -0.111 0.000 1.250 174 I CB 1.270 39.223 38.000 -0.078 0.000 1.389 174 I HN 0.446 nan 8.210 nan 0.000 0.488 175 R N 6.447 126.817 120.500 -0.217 0.000 2.422 175 R HA 0.561 4.870 4.340 -0.052 0.000 0.307 175 R C -0.863 175.377 176.300 -0.099 0.000 1.004 175 R CA -0.550 55.403 56.100 -0.244 0.000 0.882 175 R CB 0.699 30.604 30.300 -0.658 0.000 1.164 175 R HN 0.730 nan 8.270 nan 0.000 0.489 176 I N 6.589 127.148 120.570 -0.019 0.000 2.668 176 I HA 0.080 4.219 4.170 -0.052 0.000 0.285 176 I C 0.777 177.032 176.117 0.231 0.000 1.168 176 I CA 0.421 61.746 61.300 0.042 0.000 1.424 176 I CB -0.011 37.955 38.000 -0.057 0.000 1.377 176 I HN 0.582 nan 8.210 nan 0.000 0.560 177 I N 1.892 122.644 120.570 0.303 0.000 3.264 177 I HA 0.581 4.719 4.170 -0.052 0.000 0.309 177 I C -0.825 175.566 176.117 0.457 0.000 1.099 177 I CA -0.938 60.589 61.300 0.378 0.000 0.989 177 I CB 1.651 39.778 38.000 0.211 0.000 1.250 177 I HN 0.389 nan 8.210 nan 0.000 0.478 178 D N 2.385 122.915 120.400 0.216 0.000 3.205 178 D HA -0.195 4.414 4.640 -0.052 0.000 0.227 178 D C -1.173 175.154 176.300 0.045 0.000 1.171 178 D CA 1.693 55.734 54.000 0.068 0.000 0.929 178 D CB -1.079 39.751 40.800 0.050 0.000 0.900 178 D HN 0.643 nan 8.370 nan 0.000 0.404 179 F N -3.143 116.701 119.950 -0.177 0.000 2.631 179 F HA 0.635 5.130 4.527 -0.053 0.000 0.308 179 F C 1.110 176.836 175.800 -0.124 0.000 1.097 179 F CA -0.519 57.282 58.000 -0.331 0.000 0.952 179 F CB 1.404 40.093 39.000 -0.519 0.000 1.307 179 F HN 0.151 nan 8.300 nan 0.000 0.450 180 G N -0.171 108.645 108.800 0.026 0.000 2.166 180 G HA2 -0.211 3.718 3.960 -0.052 0.000 0.260 180 G HA3 -0.211 3.718 3.960 -0.052 0.000 0.260 180 G C 0.372 175.253 174.900 -0.032 0.000 0.986 180 G CA 0.769 45.878 45.100 0.016 0.000 0.683 180 G HN 1.946 nan 8.290 nan 0.000 0.527 181 L N -1.634 119.584 121.223 -0.008 0.000 2.592 181 L HA 0.839 5.147 4.340 -0.052 0.000 0.227 181 L C 2.649 179.528 176.870 0.014 0.000 1.127 181 L CA 1.788 56.615 54.840 -0.022 0.000 0.884 181 L CB -1.071 40.948 42.059 -0.067 0.000 1.065 181 L HN 1.244 nan 8.230 nan 0.000 0.457 182 S N -1.032 114.734 115.700 0.111 0.000 2.603 182 S HA 0.018 4.456 4.470 -0.052 0.000 0.229 182 S C 2.082 176.693 174.600 0.019 0.000 0.972 182 S CA 1.338 59.611 58.200 0.123 0.000 0.935 182 S CB -0.667 62.636 63.200 0.172 0.000 0.769 182 S HN 0.680 nan 8.310 nan 0.000 0.536 183 T N -0.223 114.318 114.554 -0.022 0.000 2.674 183 T HA -0.130 4.189 4.350 -0.052 0.000 0.265 183 T C 1.344 175.951 174.700 -0.155 0.000 1.039 183 T CA 2.469 64.528 62.100 -0.068 0.000 1.150 183 T CB -0.419 68.412 68.868 -0.062 0.000 0.864 183 T HN 0.866 nan 8.240 nan 0.000 0.427 184 H N -1.582 117.310 119.070 -0.297 0.000 2.665 184 H HA 0.650 5.174 4.556 -0.052 0.000 0.248 184 H C -0.481 174.279 175.328 -0.947 0.000 1.175 184 H CA -0.775 54.943 56.048 -0.550 0.000 0.952 184 H CB -0.196 29.192 29.762 -0.623 0.000 1.883 184 H HN 0.370 nan 8.280 nan 0.000 0.623 185 F N -0.072 119.633 119.950 -0.408 0.000 2.588 185 F HA 0.683 5.179 4.527 -0.052 0.000 0.310 185 F C 0.120 175.736 175.800 -0.306 0.000 1.082 185 F CA -0.450 57.198 58.000 -0.587 0.000 0.929 185 F CB 2.561 40.748 39.000 -1.355 0.000 1.254 185 F HN 0.419 nan 8.300 nan 0.000 0.455 186 E N 0.883 121.158 120.200 0.125 0.000 2.311 186 E HA 0.827 5.145 4.350 -0.052 0.000 0.281 186 E C -1.957 174.832 176.600 0.316 0.000 0.905 186 E CA -0.456 56.114 56.400 0.283 0.000 0.778 186 E CB 1.356 31.128 29.700 0.120 0.000 1.240 186 E HN 1.173 nan 8.360 nan 0.000 0.410 187 A N 0.663 123.692 122.820 0.347 0.000 2.569 187 A HA 0.892 5.181 4.320 -0.052 0.000 0.290 187 A C 0.065 177.700 177.584 0.085 0.000 1.136 187 A CA -0.014 52.148 52.037 0.209 0.000 0.710 187 A CB 1.751 20.909 19.000 0.263 0.000 1.303 187 A HN 1.298 nan 8.150 nan 0.000 0.413 188 S N 0.285 116.015 115.700 0.050 0.000 2.443 188 S HA 0.222 4.660 4.470 -0.052 0.000 0.284 188 S C 0.030 174.623 174.600 -0.013 0.000 1.206 188 S CA -0.113 58.099 58.200 0.019 0.000 1.074 188 S CB -0.533 62.678 63.200 0.019 0.000 0.963 188 S HN 0.543 nan 8.310 nan 0.000 0.501 189 K N 4.934 125.319 120.400 -0.024 0.000 2.248 189 K HA 0.224 4.512 4.320 -0.052 0.000 0.281 189 K C -0.030 176.553 176.600 -0.028 0.000 1.054 189 K CA -0.530 55.729 56.287 -0.047 0.000 0.903 189 K CB 0.447 32.916 32.500 -0.052 0.000 1.077 189 K HN 0.575 nan 8.250 nan 0.000 0.474 190 K N 3.028 123.410 120.400 -0.030 0.000 2.336 190 K HA -0.048 4.241 4.320 -0.052 0.000 0.262 190 K C 1.119 177.714 176.600 -0.010 0.000 0.992 190 K CA -0.314 55.963 56.287 -0.016 0.000 0.927 190 K CB 0.324 32.814 32.500 -0.018 0.000 0.956 190 K HN 0.519 nan 8.250 nan 0.000 0.495 191 M N 2.133 121.734 119.600 0.001 0.000 2.213 191 M HA -0.146 4.303 4.480 -0.052 0.000 0.263 191 M C 1.265 177.575 176.300 0.017 0.000 1.062 191 M CA 1.778 57.084 55.300 0.009 0.000 1.105 191 M CB -0.066 32.542 32.600 0.014 0.000 1.385 191 M HN 0.395 nan 8.290 nan 0.000 0.417 192 K N 0.337 120.746 120.400 0.014 0.000 2.063 192 K HA -0.147 4.142 4.320 -0.052 0.000 0.208 192 K C 1.583 178.190 176.600 0.011 0.000 1.048 192 K CA 1.694 57.993 56.287 0.020 0.000 0.928 192 K CB -0.920 31.583 32.500 0.005 0.000 0.713 192 K HN 0.441 nan 8.250 nan 0.000 0.442 193 D N 0.664 121.056 120.400 -0.013 0.000 2.137 193 D HA -0.080 4.529 4.640 -0.052 0.000 0.202 193 D C 2.022 178.324 176.300 0.003 0.000 0.970 193 D CA 0.660 54.646 54.000 -0.024 0.000 0.837 193 D CB -0.195 40.573 40.800 -0.053 0.000 0.981 193 D HN -0.020 nan 8.370 nan 0.000 0.475 194 K N 0.705 121.106 120.400 0.002 0.000 2.009 194 K HA -0.087 4.201 4.320 -0.052 0.000 0.210 194 K C 2.448 179.055 176.600 0.012 0.000 1.049 194 K CA 0.602 56.890 56.287 0.002 0.000 0.929 194 K CB -0.879 31.619 32.500 -0.002 0.000 0.714 194 K HN 0.299 nan 8.250 nan 0.000 0.440 195 I N 0.293 120.877 120.570 0.024 0.000 2.226 195 I HA -0.171 3.968 4.170 -0.052 0.000 0.245 195 I C 2.701 178.894 176.117 0.127 0.000 1.100 195 I CA 1.550 62.861 61.300 0.019 0.000 1.374 195 I CB -0.790 37.245 38.000 0.059 0.000 1.057 195 I HN 0.444 nan 8.210 nan 0.000 0.413 196 G N 0.227 109.139 108.800 0.187 0.000 2.476 196 G HA2 -0.341 3.588 3.960 -0.052 0.000 0.218 196 G HA3 -0.341 3.588 3.960 -0.052 0.000 0.218 196 G C 1.734 176.858 174.900 0.373 0.000 1.164 196 G CA 1.668 46.936 45.100 0.281 0.000 0.768 196 G HN 0.455 nan 8.290 nan 0.000 0.560 197 T N -1.516 113.166 114.554 0.214 0.000 3.067 197 T HA 0.449 4.767 4.350 -0.052 0.000 0.257 197 T C 2.451 177.265 174.700 0.189 0.000 1.105 197 T CA 1.302 63.538 62.100 0.226 0.000 1.104 197 T CB -0.040 68.885 68.868 0.094 0.000 0.925 197 T HN 0.319 nan 8.240 nan 0.000 0.498 198 A N 0.400 123.263 122.820 0.072 0.000 1.972 198 A HA 0.042 4.331 4.320 -0.052 0.000 0.219 198 A C 1.959 179.484 177.584 -0.098 0.000 1.169 198 A CA 1.169 53.159 52.037 -0.079 0.000 0.635 198 A CB -1.091 17.788 19.000 -0.201 0.000 0.810 198 A HN 0.682 nan 8.150 nan 0.000 0.446 199 Y N -2.341 117.961 120.300 0.004 0.000 2.314 199 Y HA -0.151 4.373 4.550 -0.044 0.000 0.293 199 Y C 1.673 177.401 175.900 -0.287 0.000 1.129 199 Y CA 1.494 59.485 58.100 -0.182 0.000 1.201 199 Y CB -0.177 38.046 38.460 -0.394 0.000 0.999 199 Y HN 0.458 nan 8.280 nan 0.000 0.541 200 Y N -1.575 118.884 120.300 0.265 0.000 2.467 200 Y HA 0.217 4.733 4.550 -0.057 0.000 0.250 200 Y C 0.389 176.422 175.900 0.223 0.000 1.155 200 Y CA -1.051 57.189 58.100 0.233 0.000 1.249 200 Y CB 0.175 38.726 38.460 0.152 0.000 1.146 200 Y HN -0.093 nan 8.280 nan 0.000 0.524 201 I N 1.381 122.069 120.570 0.196 0.000 2.634 201 I HA 0.317 4.455 4.170 -0.052 0.000 0.284 201 I C 0.591 176.569 176.117 -0.232 0.000 1.124 201 I CA -0.325 60.972 61.300 -0.005 0.000 1.417 201 I CB 0.416 38.362 38.000 -0.091 0.000 1.396 201 I HN 0.137 nan 8.210 nan 0.000 0.571 202 A N 8.344 130.891 122.820 -0.455 0.000 2.371 202 A HA 0.464 4.753 4.320 -0.052 0.000 0.257 202 A C -1.817 175.220 177.584 -0.913 0.000 1.089 202 A CA -1.025 50.367 52.037 -1.076 0.000 0.794 202 A CB -0.286 18.334 19.000 -0.633 0.000 1.029 202 A HN 0.691 nan 8.150 nan 0.000 0.488 203 P HA -0.136 nan 4.420 nan 0.000 0.223 203 P C 1.179 178.155 177.300 -0.541 0.000 1.151 203 P CA 1.292 63.929 63.100 -0.771 0.000 0.787 203 P CB 0.178 31.311 31.700 -0.946 0.000 0.788 204 E N -0.025 119.865 120.200 -0.516 0.000 2.150 204 E HA -0.084 4.234 4.350 -0.052 0.000 0.193 204 E C 1.721 178.207 176.600 -0.190 0.000 0.985 204 E CA 1.167 57.389 56.400 -0.296 0.000 0.814 204 E CB -1.353 28.216 29.700 -0.217 0.000 0.752 204 E HN 0.103 nan 8.360 nan 0.000 0.466 205 V N 1.976 121.732 119.914 -0.263 0.000 2.343 205 V HA -0.238 3.850 4.120 -0.052 0.000 0.247 205 V C 2.672 178.651 176.094 -0.192 0.000 1.051 205 V CA 1.513 63.646 62.300 -0.278 0.000 1.036 205 V CB -0.681 30.877 31.823 -0.441 0.000 0.654 205 V HN 0.166 nan 8.190 nan 0.000 0.451 206 L N -0.217 120.881 121.223 -0.209 0.000 2.141 206 L HA -0.152 4.156 4.340 -0.052 0.000 0.209 206 L C 2.969 179.774 176.870 -0.108 0.000 1.094 206 L CA 1.986 56.732 54.840 -0.157 0.000 0.763 206 L CB -1.245 40.703 42.059 -0.185 0.000 0.908 206 L HN 0.640 nan 8.230 nan 0.000 0.437 207 H N -0.950 118.052 119.070 -0.113 0.000 2.333 207 H HA 0.276 4.801 4.556 -0.052 0.000 0.302 207 H C 2.100 177.404 175.328 -0.039 0.000 1.075 207 H CA 1.926 57.932 56.048 -0.071 0.000 1.348 207 H CB -0.226 29.488 29.762 -0.081 0.000 1.393 207 H HN 0.425 nan 8.280 nan 0.000 0.509 208 G N -1.950 106.835 108.800 -0.026 0.000 4.083 208 G HA2 -0.044 3.885 3.960 -0.052 0.000 0.179 208 G HA3 -0.044 3.885 3.960 -0.052 0.000 0.179 208 G C 0.478 175.418 174.900 0.067 0.000 2.061 208 G CA 0.176 45.286 45.100 0.015 0.000 1.122 208 G HN 0.874 nan 8.290 nan 0.000 0.350 209 T N 2.261 116.834 114.554 0.031 0.000 2.834 209 T HA 0.548 4.867 4.350 -0.052 0.000 0.298 209 T C -0.456 174.288 174.700 0.073 0.000 0.966 209 T CA 0.932 63.045 62.100 0.021 0.000 1.141 209 T CB 0.488 69.344 68.868 -0.020 0.000 0.905 209 T HN 1.019 nan 8.240 nan 0.000 0.535 210 Y N 1.121 121.376 120.300 -0.076 0.000 2.609 210 Y HA 0.652 5.172 4.550 -0.051 0.000 0.336 210 Y C -0.952 174.905 175.900 -0.072 0.000 1.129 210 Y CA -1.478 56.570 58.100 -0.087 0.000 1.040 210 Y CB 1.300 39.704 38.460 -0.094 0.000 1.310 210 Y HN 0.690 nan 8.280 nan 0.000 0.460 211 D N -0.186 120.168 120.400 -0.077 0.000 2.904 211 D HA 0.224 4.833 4.640 -0.052 0.000 0.290 211 D C 0.455 176.735 176.300 -0.033 0.000 1.180 211 D CA -0.274 53.623 54.000 -0.171 0.000 1.065 211 D CB 0.594 41.310 40.800 -0.141 0.000 1.386 211 D HN 0.673 nan 8.370 nan 0.000 0.599 212 E N -0.091 120.002 120.200 -0.178 0.000 2.265 212 E HA -0.188 4.131 4.350 -0.052 0.000 0.196 212 E C 1.415 177.926 176.600 -0.148 0.000 0.996 212 E CA 0.846 57.005 56.400 -0.403 0.000 0.832 212 E CB -0.248 28.853 29.700 -0.998 0.000 0.756 212 E HN 0.263 nan 8.360 nan 0.000 0.491 213 K N 0.533 120.921 120.400 -0.020 0.000 2.360 213 K HA -0.106 4.183 4.320 -0.052 0.000 0.201 213 K C 2.247 178.935 176.600 0.146 0.000 1.046 213 K CA 1.200 57.539 56.287 0.087 0.000 0.945 213 K CB -0.391 32.144 32.500 0.058 0.000 0.750 213 K HN 0.523 nan 8.250 nan 0.000 0.464 214 C N 0.028 119.409 119.300 0.135 0.000 2.435 214 C HA -0.035 4.394 4.460 -0.052 0.000 0.279 214 C C 1.742 176.845 174.990 0.188 0.000 1.321 214 C CA 0.388 59.473 59.018 0.112 0.000 1.752 214 C CB -0.468 27.307 27.740 0.058 0.000 1.959 214 C HN 0.296 nan 8.230 nan 0.000 0.500 215 D N 1.286 121.827 120.400 0.236 0.000 2.224 215 D HA -0.032 4.577 4.640 -0.052 0.000 0.205 215 D C 2.409 178.824 176.300 0.192 0.000 0.965 215 D CA 1.117 55.249 54.000 0.220 0.000 0.852 215 D CB -0.178 40.786 40.800 0.273 0.000 0.947 215 D HN 0.473 nan 8.370 nan 0.000 0.494 216 V N 0.706 120.757 119.914 0.229 0.000 2.358 216 V HA -0.185 3.904 4.120 -0.052 0.000 0.246 216 V C 2.194 178.402 176.094 0.190 0.000 1.047 216 V CA 1.167 63.577 62.300 0.183 0.000 1.035 216 V CB -0.505 31.430 31.823 0.186 0.000 0.658 216 V HN 0.390 nan 8.190 nan 0.000 0.452 217 W N 1.291 122.620 121.300 0.049 0.000 2.333 217 W HA -0.227 4.403 4.660 -0.050 0.000 0.316 217 W C 2.552 179.104 176.519 0.055 0.000 1.215 217 W CA 2.250 59.613 57.345 0.030 0.000 1.278 217 W CB -0.502 28.954 29.460 -0.007 0.000 1.154 217 W HN 0.332 nan 8.180 nan 0.000 0.486 218 S N 0.495 116.407 115.700 0.355 0.000 2.370 218 S HA -0.213 4.226 4.470 -0.052 0.000 0.226 218 S C 1.654 176.358 174.600 0.174 0.000 1.033 218 S CA 2.439 60.815 58.200 0.293 0.000 1.011 218 S CB -0.848 62.476 63.200 0.208 0.000 0.852 218 S HN 0.311 nan 8.310 nan 0.000 0.457 219 T N 1.473 116.081 114.554 0.090 0.000 2.746 219 T HA -0.049 4.269 4.350 -0.052 0.000 0.267 219 T C 2.077 176.794 174.700 0.028 0.000 1.039 219 T CA 1.286 63.410 62.100 0.040 0.000 1.142 219 T CB -0.869 68.015 68.868 0.026 0.000 0.866 219 T HN 0.543 nan 8.240 nan 0.000 0.444 220 G N 1.151 109.939 108.800 -0.020 0.000 2.418 220 G HA2 -0.156 3.773 3.960 -0.052 0.000 0.217 220 G HA3 -0.156 3.773 3.960 -0.052 0.000 0.217 220 G C 1.683 176.526 174.900 -0.094 0.000 1.158 220 G CA 0.827 45.869 45.100 -0.096 0.000 0.771 220 G HN 0.452 nan 8.290 nan 0.000 0.545 221 V N 1.080 120.925 119.914 -0.115 0.000 2.358 221 V HA -0.118 3.971 4.120 -0.052 0.000 0.246 221 V C 2.764 178.941 176.094 0.138 0.000 1.047 221 V CA 1.373 63.625 62.300 -0.080 0.000 1.035 221 V CB -0.380 31.388 31.823 -0.091 0.000 0.658 221 V HN 0.380 nan 8.190 nan 0.000 0.452 222 I N -0.405 120.305 120.570 0.233 0.000 2.179 222 I HA -0.254 3.885 4.170 -0.052 0.000 0.242 222 I C 2.418 178.590 176.117 0.091 0.000 1.088 222 I CA 1.435 62.854 61.300 0.198 0.000 1.357 222 I CB -0.440 37.603 38.000 0.071 0.000 1.051 222 I HN 0.304 nan 8.210 nan 0.000 0.409 223 L N 0.236 121.499 121.223 0.066 0.000 2.012 223 L HA -0.285 4.023 4.340 -0.052 0.000 0.210 223 L C 2.470 179.399 176.870 0.098 0.000 1.073 223 L CA 1.937 56.804 54.840 0.044 0.000 0.748 223 L CB -1.083 40.985 42.059 0.016 0.000 0.891 223 L HN 0.253 nan 8.230 nan 0.000 0.431 224 Y N -0.160 120.173 120.300 0.054 0.000 2.114 224 Y HA -0.297 4.220 4.550 -0.054 0.000 0.282 224 Y C 2.410 178.383 175.900 0.123 0.000 1.165 224 Y CA 2.338 60.567 58.100 0.214 0.000 1.148 224 Y CB -0.155 38.349 38.460 0.073 0.000 0.972 224 Y HN 0.235 nan 8.280 nan 0.000 0.504 225 I N -0.396 120.348 120.570 0.289 0.000 2.315 225 I HA -0.311 3.828 4.170 -0.052 0.000 0.248 225 I C 2.133 178.253 176.117 0.006 0.000 1.117 225 I CA 1.030 62.413 61.300 0.140 0.000 1.404 225 I CB -0.326 37.743 38.000 0.115 0.000 1.071 225 I HN 0.266 nan 8.210 nan 0.000 0.419 226 L N -0.040 121.161 121.223 -0.037 0.000 2.093 226 L HA -0.184 4.124 4.340 -0.052 0.000 0.208 226 L C 2.329 179.166 176.870 -0.054 0.000 1.085 226 L CA 1.275 56.049 54.840 -0.110 0.000 0.755 226 L CB -0.319 41.591 42.059 -0.248 0.000 0.904 226 L HN 0.257 nan 8.230 nan 0.000 0.435 227 L N -1.370 119.746 121.223 -0.180 0.000 2.307 227 L HA -0.034 4.274 4.340 -0.052 0.000 0.211 227 L C 2.396 178.867 176.870 -0.665 0.000 1.099 227 L CA 1.020 55.635 54.840 -0.375 0.000 0.816 227 L CB -0.140 41.645 42.059 -0.455 0.000 0.952 227 L HN 0.334 nan 8.230 nan 0.000 0.455 228 S N -2.076 113.216 115.700 -0.679 0.000 2.539 228 S HA 0.238 4.677 4.470 -0.052 0.000 0.226 228 S C 1.546 175.967 174.600 -0.299 0.000 1.054 228 S CA 0.454 58.227 58.200 -0.712 0.000 0.910 228 S CB 0.992 63.660 63.200 -0.886 0.000 0.818 228 S HN 0.363 nan 8.310 nan 0.000 0.490 229 G N 0.589 109.297 108.800 -0.154 0.000 2.159 229 G HA2 -0.237 3.692 3.960 -0.052 0.000 0.256 229 G HA3 -0.237 3.692 3.960 -0.052 0.000 0.256 229 G C 0.073 174.949 174.900 -0.041 0.000 0.977 229 G CA 0.033 45.090 45.100 -0.072 0.000 0.652 229 G HN 0.760 nan 8.290 nan 0.000 0.531 230 C N 0.804 120.112 119.300 0.015 0.000 2.563 230 C HA 0.737 5.165 4.460 -0.052 0.000 0.314 230 C C -2.129 172.953 174.990 0.153 0.000 1.199 230 C CA -1.610 57.454 59.018 0.077 0.000 1.564 230 C CB 2.077 29.891 27.740 0.123 0.000 2.173 230 C HN 0.292 nan 8.230 nan 0.000 0.485 231 P HA 0.286 nan 4.420 nan 0.000 0.278 231 P C -2.129 175.047 177.300 -0.206 0.000 1.238 231 P CA -1.111 61.938 63.100 -0.085 0.000 0.794 231 P CB 0.379 32.002 31.700 -0.129 0.000 0.955 232 P HA -0.011 nan 4.420 nan 0.000 0.217 232 P C -0.347 176.409 177.300 -0.908 0.000 1.151 232 P CA 1.255 63.606 63.100 -1.248 0.000 0.828 232 P CB 0.038 30.477 31.700 -2.102 0.000 0.788 233 F N 0.289 120.138 119.950 -0.168 0.000 2.375 233 F HA 0.363 4.860 4.527 -0.050 0.000 0.361 233 F C 0.662 176.485 175.800 0.039 0.000 1.117 233 F CA -0.866 57.103 58.000 -0.052 0.000 1.037 233 F CB 0.675 39.648 39.000 -0.046 0.000 1.192 233 F HN -0.246 nan 8.300 nan 0.000 0.452 234 N N 1.662 120.462 118.700 0.167 0.000 2.384 234 N HA 0.798 5.507 4.740 -0.052 0.000 0.301 234 N C -0.370 175.192 175.510 0.087 0.000 1.133 234 N CA -0.661 52.495 53.050 0.176 0.000 0.853 234 N CB 2.472 41.043 38.487 0.140 0.000 1.241 234 N HN 0.828 nan 8.380 nan 0.000 0.502 235 G N -1.281 107.559 108.800 0.067 0.000 2.632 235 G HA2 0.458 4.387 3.960 -0.052 0.000 0.292 235 G HA3 0.458 4.387 3.960 -0.052 0.000 0.292 235 G C 0.019 174.943 174.900 0.041 0.000 1.465 235 G CA -0.214 44.897 45.100 0.019 0.000 0.824 235 G HN 0.518 nan 8.290 nan 0.000 0.509 236 A N 0.201 123.047 122.820 0.043 0.000 1.968 236 A HA 0.279 4.568 4.320 -0.052 0.000 0.217 236 A C 1.148 178.761 177.584 0.048 0.000 1.169 236 A CA 2.028 54.098 52.037 0.054 0.000 0.638 236 A CB -0.531 18.500 19.000 0.051 0.000 0.812 236 A HN 1.255 nan 8.150 nan 0.000 0.446 237 N N -3.109 115.609 118.700 0.030 0.000 3.157 237 N HA 0.244 4.952 4.740 -0.052 0.000 0.291 237 N C 0.295 175.797 175.510 -0.014 0.000 1.515 237 N CA -0.165 52.900 53.050 0.026 0.000 0.807 237 N CB 0.364 38.881 38.487 0.049 0.000 1.672 237 N HN -0.013 nan 8.380 nan 0.000 0.592 238 E N -0.880 119.318 120.200 -0.004 0.000 2.038 238 E HA -0.268 4.051 4.350 -0.052 0.000 0.195 238 E C 1.065 177.654 176.600 -0.018 0.000 1.000 238 E CA 1.277 57.656 56.400 -0.036 0.000 0.803 238 E CB -0.227 29.470 29.700 -0.006 0.000 0.750 238 E HN 0.600 nan 8.360 nan 0.000 0.448 239 Y N 1.871 122.132 120.300 -0.064 0.000 2.165 239 Y HA -0.252 4.267 4.550 -0.053 0.000 0.286 239 Y C 1.841 177.706 175.900 -0.059 0.000 1.155 239 Y CA 2.220 60.286 58.100 -0.056 0.000 1.164 239 Y CB -0.195 38.242 38.460 -0.038 0.000 0.978 239 Y HN 0.096 nan 8.280 nan 0.000 0.513 240 D N 0.074 120.473 120.400 -0.001 0.000 2.117 240 D HA -0.185 4.423 4.640 -0.052 0.000 0.197 240 D C 2.224 178.445 176.300 -0.131 0.000 0.987 240 D CA 1.971 55.937 54.000 -0.058 0.000 0.829 240 D CB -0.367 40.446 40.800 0.022 0.000 0.961 240 D HN 0.464 nan 8.370 nan 0.000 0.460 241 I N 0.400 120.874 120.570 -0.160 0.000 2.179 241 I HA -0.224 3.914 4.170 -0.052 0.000 0.242 241 I C 2.381 178.376 176.117 -0.202 0.000 1.088 241 I CA 0.708 61.884 61.300 -0.206 0.000 1.357 241 I CB -0.258 37.484 38.000 -0.429 0.000 1.051 241 I HN -0.021 nan 8.210 nan 0.000 0.409 242 L N 0.388 121.468 121.223 -0.239 0.000 2.042 242 L HA -0.218 4.091 4.340 -0.052 0.000 0.210 242 L C 2.602 179.302 176.870 -0.283 0.000 1.076 242 L CA 1.330 56.015 54.840 -0.258 0.000 0.749 242 L CB -0.726 41.187 42.059 -0.244 0.000 0.893 242 L HN 0.218 nan 8.230 nan 0.000 0.432 243 K N 0.137 120.330 120.400 -0.345 0.000 2.211 243 K HA -0.117 4.172 4.320 -0.052 0.000 0.203 243 K C 2.074 178.580 176.600 -0.156 0.000 1.050 243 K CA 0.907 57.017 56.287 -0.296 0.000 0.945 243 K CB 0.052 32.329 32.500 -0.372 0.000 0.732 243 K HN 0.275 nan 8.250 nan 0.000 0.451 244 K N 0.514 120.850 120.400 -0.107 0.000 2.167 244 K HA -0.017 4.272 4.320 -0.052 0.000 0.203 244 K C 2.097 178.666 176.600 -0.053 0.000 1.052 244 K CA 0.518 56.817 56.287 0.020 0.000 0.956 244 K CB -0.003 32.575 32.500 0.129 0.000 0.735 244 K HN -0.070 nan 8.250 nan 0.000 0.451 245 V N 1.505 121.242 119.914 -0.295 0.000 2.358 245 V HA -0.189 3.900 4.120 -0.052 0.000 0.246 245 V C 2.298 178.201 176.094 -0.318 0.000 1.047 245 V CA 1.586 63.509 62.300 -0.627 0.000 1.035 245 V CB -0.343 31.181 31.823 -0.498 0.000 0.658 245 V HN 0.384 nan 8.190 nan 0.000 0.452 246 E N 0.033 120.126 120.200 -0.178 0.000 2.204 246 E HA -0.236 4.083 4.350 -0.052 0.000 0.195 246 E C 2.162 178.794 176.600 0.053 0.000 0.990 246 E CA 1.083 57.459 56.400 -0.040 0.000 0.821 246 E CB 0.050 29.694 29.700 -0.094 0.000 0.750 246 E HN 0.564 nan 8.360 nan 0.000 0.477 247 K N -1.234 119.156 120.400 -0.016 0.000 2.243 247 K HA 0.014 4.303 4.320 -0.052 0.000 0.201 247 K C 1.412 177.999 176.600 -0.023 0.000 1.051 247 K CA 0.585 56.841 56.287 -0.051 0.000 0.970 247 K CB 0.240 32.737 32.500 -0.005 0.000 0.755 247 K HN 0.277 nan 8.250 nan 0.000 0.465 248 G N 2.001 110.913 108.800 0.186 0.000 2.196 248 G HA2 -0.320 3.609 3.960 -0.052 0.000 0.268 248 G HA3 -0.320 3.609 3.960 -0.052 0.000 0.268 248 G C 0.034 175.311 174.900 0.628 0.000 0.975 248 G CA 0.409 45.805 45.100 0.494 0.000 0.648 248 G HN 0.213 nan 8.290 nan 0.000 0.538 249 K N 0.236 120.881 120.400 0.409 0.000 2.322 249 K HA 0.544 4.832 4.320 -0.052 0.000 0.283 249 K C -0.018 176.754 176.600 0.287 0.000 1.042 249 K CA -0.036 56.405 56.287 0.256 0.000 0.958 249 K CB 0.539 33.087 32.500 0.080 0.000 0.984 249 K HN 0.646 nan 8.250 nan 0.000 0.473 250 Y N -1.497 118.712 120.300 -0.152 0.000 2.670 250 Y HA 0.540 5.058 4.550 -0.054 0.000 0.334 250 Y C -0.866 174.777 175.900 -0.428 0.000 1.185 250 Y CA -1.091 56.754 58.100 -0.426 0.000 1.053 250 Y CB 1.338 39.289 38.460 -0.849 0.000 1.298 250 Y HN 0.551 nan 8.280 nan 0.000 0.459 251 T N -1.740 112.495 114.554 -0.532 0.000 2.812 251 T HA 0.529 4.847 4.350 -0.052 0.000 0.294 251 T C -1.098 173.136 174.700 -0.776 0.000 1.159 251 T CA -0.753 60.963 62.100 -0.639 0.000 1.008 251 T CB 1.593 70.283 68.868 -0.297 0.000 1.289 251 T HN 0.616 nan 8.240 nan 0.000 0.514 252 F N -0.205 119.501 119.950 -0.407 0.000 2.735 252 F HA 0.355 4.848 4.527 -0.057 0.000 0.304 252 F C 1.187 176.871 175.800 -0.193 0.000 1.119 252 F CA -0.720 56.852 58.000 -0.712 0.000 1.280 252 F CB 0.673 39.150 39.000 -0.873 0.000 0.994 252 F HN 0.385 nan 8.300 nan 0.000 0.520 253 E N 2.498 122.713 120.200 0.025 0.000 2.392 253 E HA 0.277 4.596 4.350 -0.052 0.000 0.307 253 E C -0.274 176.409 176.600 0.139 0.000 1.505 253 E CA 0.227 56.671 56.400 0.075 0.000 1.716 253 E CB 0.094 29.802 29.700 0.014 0.000 1.450 253 E HN 0.436 nan 8.360 nan 0.000 0.484 254 L N 0.233 121.613 121.223 0.262 0.000 2.388 254 L HA 0.310 4.618 4.340 -0.052 0.000 0.264 254 L C -1.638 175.337 176.870 0.174 0.000 0.998 254 L CA -2.250 52.731 54.840 0.235 0.000 0.817 254 L CB 2.253 44.504 42.059 0.320 0.000 1.338 254 L HN -0.112 nan 8.230 nan 0.000 0.414 255 P HA -0.208 nan 4.420 nan 0.000 0.216 255 P C 1.171 178.475 177.300 0.005 0.000 1.150 255 P CA 1.063 64.186 63.100 0.039 0.000 0.843 255 P CB 0.131 31.837 31.700 0.011 0.000 0.787 256 Q N -1.701 118.058 119.800 -0.068 0.000 2.369 256 Q HA -0.140 4.168 4.340 -0.052 0.000 0.206 256 Q C 1.609 177.468 176.000 -0.235 0.000 0.963 256 Q CA 1.283 56.969 55.803 -0.194 0.000 0.894 256 Q CB -1.217 27.330 28.738 -0.319 0.000 0.965 256 Q HN 0.424 nan 8.270 nan 0.000 0.475 257 W N 1.887 123.158 121.300 -0.049 0.000 2.905 257 W HA 0.156 4.797 4.660 -0.032 0.000 0.251 257 W C 2.326 178.803 176.519 -0.070 0.000 1.305 257 W CA 0.099 57.403 57.345 -0.068 0.000 1.465 257 W CB 0.310 29.770 29.460 -0.001 0.000 1.122 257 W HN 0.122 nan 8.180 nan 0.000 0.659 258 K N 1.080 121.568 120.400 0.147 0.000 2.020 258 K HA -0.211 4.077 4.320 -0.052 0.000 0.212 258 K C 1.706 178.336 176.600 0.049 0.000 1.050 258 K CA 1.344 57.679 56.287 0.081 0.000 0.929 258 K CB -0.025 32.505 32.500 0.050 0.000 0.714 258 K HN -0.137 nan 8.250 nan 0.000 0.443 259 K N 0.670 121.086 120.400 0.025 0.000 2.487 259 K HA 0.078 4.367 4.320 -0.052 0.000 0.192 259 K C -0.078 176.535 176.600 0.021 0.000 1.027 259 K CA 0.096 56.393 56.287 0.017 0.000 1.054 259 K CB 0.336 32.838 32.500 0.002 0.000 0.824 259 K HN 0.015 nan 8.250 nan 0.000 0.510 260 V N 3.304 123.235 119.914 0.028 0.000 2.555 260 V HA -0.024 4.064 4.120 -0.052 0.000 0.286 260 V C 0.808 176.906 176.094 0.006 0.000 1.044 260 V CA -0.421 61.892 62.300 0.022 0.000 1.026 260 V CB 0.934 32.815 31.823 0.097 0.000 0.981 260 V HN 0.310 nan 8.190 nan 0.000 0.480 261 S N 3.171 118.886 115.700 0.024 0.000 2.563 261 S HA 0.040 4.478 4.470 -0.052 0.000 0.284 261 S C 0.933 175.497 174.600 -0.059 0.000 1.331 261 S CA -0.169 58.059 58.200 0.046 0.000 1.047 261 S CB 0.835 64.156 63.200 0.201 0.000 0.859 261 S HN 0.757 nan 8.310 nan 0.000 0.514 262 E N 1.696 121.873 120.200 -0.038 0.000 2.204 262 E HA -0.094 4.225 4.350 -0.052 0.000 0.194 262 E C 2.164 178.719 176.600 -0.074 0.000 0.989 262 E CA 1.481 57.826 56.400 -0.092 0.000 0.824 262 E CB -0.408 29.264 29.700 -0.047 0.000 0.756 262 E HN 0.852 nan 8.360 nan 0.000 0.477 263 S N -0.233 115.487 115.700 0.033 0.000 2.355 263 S HA -0.099 4.340 4.470 -0.052 0.000 0.222 263 S C 2.277 176.854 174.600 -0.037 0.000 1.031 263 S CA 0.947 59.244 58.200 0.161 0.000 0.993 263 S CB -0.529 62.882 63.200 0.352 0.000 0.859 263 S HN 0.291 nan 8.310 nan 0.000 0.453 264 A N 2.438 124.984 122.820 -0.457 0.000 1.908 264 A HA -0.087 4.202 4.320 -0.052 0.000 0.218 264 A C 2.262 179.440 177.584 -0.677 0.000 1.181 264 A CA 1.696 53.034 52.037 -1.166 0.000 0.627 264 A CB -0.630 17.586 19.000 -1.305 0.000 0.818 264 A HN 0.609 nan 8.150 nan 0.000 0.445 265 K N -0.860 119.228 120.400 -0.520 0.000 2.148 265 K HA -0.139 4.150 4.320 -0.052 0.000 0.204 265 K C 1.718 178.109 176.600 -0.349 0.000 1.050 265 K CA 1.349 57.245 56.287 -0.652 0.000 0.942 265 K CB -0.162 31.784 32.500 -0.922 0.000 0.724 265 K HN 0.540 nan 8.250 nan 0.000 0.446 266 D N 0.866 121.149 120.400 -0.196 0.000 2.123 266 D HA -0.141 4.468 4.640 -0.052 0.000 0.200 266 D C 1.747 178.028 176.300 -0.032 0.000 0.976 266 D CA 0.535 54.521 54.000 -0.023 0.000 0.831 266 D CB 0.103 40.973 40.800 0.117 0.000 0.974 266 D HN -0.015 nan 8.370 nan 0.000 0.469 267 L N 0.248 121.302 121.223 -0.281 0.000 2.093 267 L HA 0.005 4.314 4.340 -0.052 0.000 0.208 267 L C 2.020 178.773 176.870 -0.196 0.000 1.085 267 L CA 1.404 55.955 54.840 -0.482 0.000 0.755 267 L CB -0.454 41.098 42.059 -0.845 0.000 0.904 267 L HN 0.152 nan 8.230 nan 0.000 0.435 268 I N -0.736 119.739 120.570 -0.158 0.000 2.226 268 I HA -0.294 3.844 4.170 -0.052 0.000 0.245 268 I C 2.633 178.793 176.117 0.071 0.000 1.100 268 I CA 1.221 62.508 61.300 -0.022 0.000 1.374 268 I CB -0.312 37.745 38.000 0.095 0.000 1.057 268 I HN 0.219 nan 8.210 nan 0.000 0.413 269 R N 0.650 121.235 120.500 0.142 0.000 2.105 269 R HA -0.181 4.127 4.340 -0.052 0.000 0.239 269 R C 2.262 178.645 176.300 0.137 0.000 1.135 269 R CA 1.394 57.616 56.100 0.204 0.000 0.967 269 R CB -0.151 30.241 30.300 0.153 0.000 0.861 269 R HN 0.350 nan 8.270 nan 0.000 0.442 270 K N -0.021 120.432 120.400 0.089 0.000 2.031 270 K HA -0.005 4.283 4.320 -0.052 0.000 0.205 270 K C 2.063 178.718 176.600 0.092 0.000 1.049 270 K CA 1.271 57.617 56.287 0.099 0.000 0.939 270 K CB 0.025 32.589 32.500 0.106 0.000 0.717 270 K HN 0.084 nan 8.250 nan 0.000 0.438 271 M N 0.206 119.830 119.600 0.041 0.000 2.296 271 M HA -0.107 4.342 4.480 -0.052 0.000 0.265 271 M C 0.434 176.717 176.300 -0.028 0.000 1.064 271 M CA 1.003 56.319 55.300 0.026 0.000 1.109 271 M CB 0.093 32.679 32.600 -0.023 0.000 1.396 271 M HN 0.005 nan 8.290 nan 0.000 0.430 272 L N 0.644 121.789 121.223 -0.129 0.000 3.036 272 L HA 0.177 4.485 4.340 -0.052 0.000 0.237 272 L C -0.141 176.801 176.870 0.120 0.000 1.319 272 L CA 0.323 54.927 54.840 -0.394 0.000 1.112 272 L CB -0.268 41.347 42.059 -0.740 0.000 1.480 272 L HN -0.075 nan 8.230 nan 0.000 0.506 273 T N -1.150 113.584 114.554 0.299 0.000 2.780 273 T HA 0.032 4.351 4.350 -0.052 0.000 0.294 273 T C 0.975 175.960 174.700 0.476 0.000 0.949 273 T CA -0.101 62.208 62.100 0.347 0.000 1.074 273 T CB 0.906 69.911 68.868 0.228 0.000 0.910 273 T HN 0.203 nan 8.240 nan 0.000 0.501 274 Y N 4.335 124.842 120.300 0.344 0.000 2.114 274 Y HA -0.086 4.432 4.550 -0.053 0.000 0.282 274 Y C 1.053 176.998 175.900 0.074 0.000 1.165 274 Y CA 1.308 59.537 58.100 0.216 0.000 1.148 274 Y CB 0.026 38.573 38.460 0.145 0.000 0.972 274 Y HN 0.371 nan 8.280 nan 0.000 0.504 275 V N 2.875 122.881 119.914 0.153 0.000 2.488 275 V HA 0.054 4.143 4.120 -0.052 0.000 0.277 275 V C -1.387 174.722 176.094 0.026 0.000 1.046 275 V CA -1.103 61.226 62.300 0.047 0.000 0.986 275 V CB 1.025 32.910 31.823 0.103 0.000 0.989 275 V HN 0.157 nan 8.190 nan 0.000 0.475 276 P HA -0.087 nan 4.420 nan 0.000 0.216 276 P C 1.741 179.061 177.300 0.034 0.000 1.150 276 P CA 1.123 64.223 63.100 0.000 0.000 0.837 276 P CB 0.247 31.925 31.700 -0.037 0.000 0.786 277 S N -1.069 114.647 115.700 0.026 0.000 2.368 277 S HA -0.162 4.276 4.470 -0.052 0.000 0.225 277 S C 2.092 176.723 174.600 0.052 0.000 1.030 277 S CA 1.490 59.710 58.200 0.033 0.000 0.999 277 S CB -1.018 62.197 63.200 0.025 0.000 0.844 277 S HN 0.091 nan 8.310 nan 0.000 0.459 278 M N 0.862 120.502 119.600 0.066 0.000 2.394 278 M HA 0.173 4.621 4.480 -0.052 0.000 0.264 278 M C 0.892 177.251 176.300 0.098 0.000 1.073 278 M CA 0.536 55.885 55.300 0.081 0.000 1.111 278 M CB -1.106 31.549 32.600 0.092 0.000 1.401 278 M HN 0.269 nan 8.290 nan 0.000 0.448 279 R N 0.807 121.372 120.500 0.108 0.000 2.543 279 R HA 0.311 4.619 4.340 -0.052 0.000 0.277 279 R C 0.137 176.504 176.300 0.112 0.000 1.074 279 R CA -0.233 55.945 56.100 0.129 0.000 1.076 279 R CB 0.244 30.638 30.300 0.157 0.000 0.993 279 R HN 0.592 nan 8.270 nan 0.000 0.459 280 I N 2.310 122.950 120.570 0.117 0.000 2.993 280 I HA -0.088 4.051 4.170 -0.052 0.000 0.286 280 I C 0.303 176.489 176.117 0.114 0.000 1.215 280 I CA 0.647 62.014 61.300 0.111 0.000 1.393 280 I CB 0.808 38.878 38.000 0.117 0.000 1.371 280 I HN 0.807 nan 8.210 nan 0.000 0.602 281 S N 5.062 120.828 115.700 0.109 0.000 2.687 281 S HA 0.527 4.965 4.470 -0.052 0.000 0.283 281 S C 0.867 175.541 174.600 0.124 0.000 1.170 281 S CA -0.175 58.098 58.200 0.122 0.000 1.008 281 S CB 1.686 64.950 63.200 0.107 0.000 1.026 281 S HN 0.808 nan 8.310 nan 0.000 0.541 282 A N 1.957 124.862 122.820 0.142 0.000 1.902 282 A HA -0.079 4.210 4.320 -0.052 0.000 0.217 282 A C 2.201 179.826 177.584 0.068 0.000 1.181 282 A CA 1.889 53.978 52.037 0.086 0.000 0.623 282 A CB -0.976 18.036 19.000 0.020 0.000 0.818 282 A HN 0.987 nan 8.150 nan 0.000 0.443 283 R N 0.336 120.882 120.500 0.076 0.000 2.066 283 R HA -0.116 4.193 4.340 -0.052 0.000 0.232 283 R C 1.302 177.646 176.300 0.073 0.000 1.131 283 R CA 2.129 58.267 56.100 0.064 0.000 0.955 283 R CB -0.658 29.681 30.300 0.064 0.000 0.851 283 R HN 0.410 nan 8.270 nan 0.000 0.432 284 D N 0.484 120.934 120.400 0.084 0.000 2.144 284 D HA -0.082 4.526 4.640 -0.052 0.000 0.200 284 D C 1.738 178.109 176.300 0.118 0.000 0.978 284 D CA 1.734 55.789 54.000 0.091 0.000 0.833 284 D CB -0.401 40.453 40.800 0.090 0.000 0.961 284 D HN 0.434 nan 8.370 nan 0.000 0.470 285 A N 0.512 123.406 122.820 0.123 0.000 2.019 285 A HA -0.081 4.208 4.320 -0.052 0.000 0.219 285 A C 2.207 179.885 177.584 0.157 0.000 1.164 285 A CA 0.612 52.736 52.037 0.145 0.000 0.644 285 A CB -0.660 18.403 19.000 0.106 0.000 0.805 285 A HN 0.237 nan 8.150 nan 0.000 0.449 286 L N -0.705 120.588 121.223 0.116 0.000 2.291 286 L HA -0.052 4.257 4.340 -0.052 0.000 0.214 286 L C 0.245 177.183 176.870 0.112 0.000 1.120 286 L CA 0.932 55.834 54.840 0.102 0.000 0.799 286 L CB 0.029 42.127 42.059 0.065 0.000 0.925 286 L HN 0.209 nan 8.230 nan 0.000 0.446 287 D N -1.024 119.447 120.400 0.118 0.000 2.889 287 D HA 0.063 4.672 4.640 -0.052 0.000 0.243 287 D C -0.157 176.218 176.300 0.125 0.000 1.270 287 D CA 0.168 54.227 54.000 0.097 0.000 0.838 287 D CB -0.131 40.709 40.800 0.067 0.000 1.040 287 D HN 0.247 nan 8.370 nan 0.000 0.480 288 H N 1.296 120.422 119.070 0.094 0.000 2.463 288 H HA 0.072 4.597 4.556 -0.051 0.000 0.332 288 H C 1.159 176.568 175.328 0.135 0.000 1.127 288 H CA -0.203 55.920 56.048 0.124 0.000 1.238 288 H CB 1.831 31.695 29.762 0.169 0.000 1.478 288 H HN 0.025 nan 8.280 nan 0.000 0.499 289 E N 3.756 123.887 120.200 -0.115 0.000 2.086 289 E HA -0.241 4.078 4.350 -0.052 0.000 0.200 289 E C 1.611 178.374 176.600 0.271 0.000 1.012 289 E CA 1.610 58.035 56.400 0.040 0.000 0.812 289 E CB -0.161 29.508 29.700 -0.051 0.000 0.743 289 E HN 0.746 nan 8.360 nan 0.000 0.453 290 W N 1.153 122.689 121.300 0.393 0.000 2.358 290 W HA -0.146 4.480 4.660 -0.057 0.000 0.303 290 W C 2.149 178.859 176.519 0.318 0.000 1.208 290 W CA 1.758 59.324 57.345 0.368 0.000 1.274 290 W CB -0.421 29.217 29.460 0.296 0.000 1.138 290 W HN 0.053 nan 8.180 nan 0.000 0.515 291 I N 0.100 120.823 120.570 0.255 0.000 2.202 291 I HA -0.343 3.796 4.170 -0.052 0.000 0.242 291 I C 2.622 178.727 176.117 -0.020 0.000 1.091 291 I CA 1.552 62.860 61.300 0.015 0.000 1.368 291 I CB -0.778 37.307 38.000 0.142 0.000 1.058 291 I HN 0.047 nan 8.210 nan 0.000 0.410 292 Q N 0.200 120.028 119.800 0.046 0.000 2.061 292 Q HA -0.237 4.072 4.340 -0.052 0.000 0.204 292 Q C 2.310 178.279 176.000 -0.051 0.000 0.984 292 Q CA 2.566 58.372 55.803 0.004 0.000 0.846 292 Q CB -0.363 28.386 28.738 0.019 0.000 0.902 292 Q HN 0.656 nan 8.270 nan 0.000 0.421 293 T N -2.308 112.203 114.554 -0.072 0.000 2.821 293 T HA -0.152 4.166 4.350 -0.052 0.000 0.267 293 T C 1.405 175.910 174.700 -0.324 0.000 1.046 293 T CA 1.050 63.035 62.100 -0.191 0.000 1.139 293 T CB -0.421 68.317 68.868 -0.216 0.000 0.871 293 T HN 0.271 nan 8.240 nan 0.000 0.454 294 Y N 2.893 123.023 120.300 -0.283 0.000 2.466 294 Y HA 0.235 4.756 4.550 -0.049 0.000 0.272 294 Y C 1.713 177.473 175.900 -0.234 0.000 1.169 294 Y CA -0.321 57.590 58.100 -0.316 0.000 1.285 294 Y CB -0.469 37.646 38.460 -0.575 0.000 1.078 294 Y HN 0.351 nan 8.280 nan 0.000 0.523 295 T N 0.000 114.508 114.554 -0.077 0.000 3.816 295 T HA 0.000 4.319 4.350 -0.052 0.000 0.228 295 T CA 0.000 62.065 62.100 -0.059 0.000 1.349 295 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 295 T HN 0.000 nan 8.240 nan 0.000 0.658