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 3lft_1_B DATA FIRST_RESID 52 DATA SEQUENCE KIGVLQFVSH PSLDLIYKGI QDGLAEEGYX XXXVKIDFXN SEGDQSKVAT DATA SEQUENCE XSKQLVANGN DLVVGIATPA AQGLASATKD LPVIXAAITD PIGANLVKDL DATA SEQUENCE KKPGGNVTGV SDHNPAQQQV ELIKALTPNV KTIGALYSSS EDNSKTQVEE DATA SEQUENCE FKAYAEKAGL TVETFAVPST NEIASTVTVX TSKVDAIWVP IDNTIASGFP DATA SEQUENCE TVVSSNQSSK KPIYPSATAX VEVGGLASVV IDQHDLGVAT GKXIVQVLKG DATA SEQUENCE AKPADTPVNV FSTGKSVINK KIAQELGITI PESVLKEAGQ VI 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 52 K HA 0.000 nan 4.320 nan 0.000 0.191 52 K C 0.000 176.619 176.600 0.032 0.000 0.988 52 K CA 0.000 56.313 56.287 0.044 0.000 0.838 52 K CB 0.000 32.522 32.500 0.037 0.000 1.064 53 I N -0.525 120.068 120.570 0.039 0.000 2.608 53 I HA 0.919 5.085 4.170 -0.008 0.000 0.295 53 I C 0.310 176.456 176.117 0.048 0.000 1.049 53 I CA -1.115 60.205 61.300 0.034 0.000 1.063 53 I CB 2.705 40.722 38.000 0.029 0.000 1.248 53 I HN 0.688 nan 8.210 nan 0.000 0.424 54 G N 4.881 113.699 108.800 0.029 0.000 2.348 54 G HA2 0.598 4.554 3.960 -0.008 0.000 0.312 54 G HA3 0.598 4.554 3.960 -0.008 0.000 0.312 54 G C -0.961 173.944 174.900 0.008 0.000 1.126 54 G CA -0.584 44.526 45.100 0.017 0.000 0.865 54 G HN 0.519 nan 8.290 nan 0.000 0.474 55 V N 3.075 122.981 119.914 -0.013 0.000 2.483 55 V HA 0.360 4.475 4.120 -0.008 0.000 0.297 55 V C -0.679 175.242 176.094 -0.289 0.000 1.027 55 V CA -0.759 61.501 62.300 -0.067 0.000 0.855 55 V CB 1.489 33.360 31.823 0.079 0.000 0.995 55 V HN 0.650 nan 8.190 nan 0.000 0.424 56 L N 4.890 125.969 121.223 -0.240 0.000 2.276 56 L HA 0.537 4.873 4.340 -0.008 0.000 0.286 56 L C -0.100 176.611 176.870 -0.266 0.000 1.024 56 L CA 0.209 54.870 54.840 -0.299 0.000 0.826 56 L CB 1.439 43.404 42.059 -0.156 0.000 1.211 56 L HN 0.801 nan 8.230 nan 0.000 0.422 57 Q N 3.036 122.584 119.800 -0.420 0.000 2.274 57 Q HA 0.121 4.456 4.340 -0.008 0.000 0.256 57 Q C 0.347 176.289 176.000 -0.096 0.000 0.927 57 Q CA -0.373 55.300 55.803 -0.216 0.000 0.939 57 Q CB 0.979 29.599 28.738 -0.198 0.000 1.201 57 Q HN 0.705 nan 8.270 nan 0.000 0.426 58 F N 4.816 124.685 119.950 -0.135 0.000 2.134 58 F HA 0.019 4.542 4.527 -0.008 0.000 0.299 58 F C 0.036 175.794 175.800 -0.070 0.000 1.097 58 F CA 1.112 59.058 58.000 -0.090 0.000 1.264 58 F CB 0.373 39.345 39.000 -0.046 0.000 1.001 58 F HN 0.351 nan 8.300 nan 0.000 0.479 59 V N -0.926 118.821 119.914 -0.279 0.000 3.225 59 V HA 0.342 4.457 4.120 -0.008 0.000 0.293 59 V C -0.917 175.080 176.094 -0.161 0.000 1.405 59 V CA -0.893 61.202 62.300 -0.341 0.000 1.038 59 V CB 1.942 33.489 31.823 -0.459 0.000 1.123 59 V HN -0.031 nan 8.190 nan 0.000 0.447 60 S N 3.683 119.325 115.700 -0.097 0.000 2.405 60 S HA 0.545 5.010 4.470 -0.008 0.000 0.291 60 S C -0.690 173.934 174.600 0.040 0.000 1.137 60 S CA 0.022 58.201 58.200 -0.036 0.000 1.061 60 S CB -0.518 62.680 63.200 -0.002 0.000 1.001 60 S HN 1.011 nan 8.310 nan 0.000 0.507 61 H N 1.218 120.297 119.070 0.015 0.000 2.928 61 H HA 0.529 5.080 4.556 -0.008 0.000 0.371 61 H C -2.939 172.405 175.328 0.028 0.000 1.186 61 H CA -2.239 53.821 56.048 0.020 0.000 1.134 61 H CB 0.374 30.147 29.762 0.018 0.000 1.824 61 H HN 0.048 nan 8.280 nan 0.000 0.554 62 P HA -0.144 nan 4.420 nan 0.000 0.218 62 P C 1.076 178.433 177.300 0.095 0.000 1.148 62 P CA 1.854 65.016 63.100 0.103 0.000 0.822 62 P CB 0.169 31.920 31.700 0.085 0.000 0.784 63 S N -0.538 115.274 115.700 0.188 0.000 2.368 63 S HA -0.087 4.379 4.470 -0.008 0.000 0.225 63 S C 1.844 176.459 174.600 0.024 0.000 1.030 63 S CA 1.065 59.343 58.200 0.130 0.000 0.999 63 S CB -1.066 62.260 63.200 0.210 0.000 0.844 63 S HN 0.141 nan 8.310 nan 0.000 0.459 64 L N 1.384 122.507 121.223 -0.166 0.000 2.093 64 L HA -0.122 4.213 4.340 -0.008 0.000 0.208 64 L C 2.075 178.938 176.870 -0.012 0.000 1.085 64 L CA 1.029 55.771 54.840 -0.162 0.000 0.755 64 L CB -0.827 41.022 42.059 -0.349 0.000 0.904 64 L HN 0.200 nan 8.230 nan 0.000 0.435 65 D N 0.353 120.751 120.400 -0.003 0.000 2.123 65 D HA -0.189 4.446 4.640 -0.008 0.000 0.196 65 D C 2.101 178.459 176.300 0.097 0.000 0.992 65 D CA 1.140 55.185 54.000 0.075 0.000 0.833 65 D CB -0.094 40.736 40.800 0.050 0.000 0.954 65 D HN 0.133 nan 8.370 nan 0.000 0.455 66 L N 0.729 121.995 121.223 0.072 0.000 2.093 66 L HA -0.026 4.309 4.340 -0.008 0.000 0.208 66 L C 2.134 179.058 176.870 0.090 0.000 1.085 66 L CA 1.095 55.988 54.840 0.088 0.000 0.755 66 L CB -0.436 41.672 42.059 0.082 0.000 0.904 66 L HN -0.010 nan 8.230 nan 0.000 0.435 67 I N -1.771 118.837 120.570 0.063 0.000 2.208 67 I HA -0.350 3.815 4.170 -0.008 0.000 0.245 67 I C 2.331 178.497 176.117 0.082 0.000 1.097 67 I CA 1.470 62.790 61.300 0.035 0.000 1.363 67 I CB -0.490 37.522 38.000 0.019 0.000 1.051 67 I HN 0.307 nan 8.210 nan 0.000 0.413 68 Y N 2.198 122.495 120.300 -0.006 0.000 2.181 68 Y HA -0.316 4.229 4.550 -0.008 0.000 0.288 68 Y C 2.668 178.556 175.900 -0.020 0.000 1.146 68 Y CA 2.187 60.289 58.100 0.004 0.000 1.164 68 Y CB -0.861 37.619 38.460 0.033 0.000 0.982 68 Y HN 0.084 nan 8.280 nan 0.000 0.515 69 K N 0.134 120.478 120.400 -0.093 0.000 2.063 69 K HA -0.090 4.225 4.320 -0.008 0.000 0.208 69 K C 2.441 178.977 176.600 -0.107 0.000 1.048 69 K CA 1.608 57.812 56.287 -0.138 0.000 0.928 69 K CB -1.983 30.526 32.500 0.014 0.000 0.713 69 K HN 0.590 nan 8.250 nan 0.000 0.442 70 G N 0.907 109.640 108.800 -0.112 0.000 2.442 70 G HA2 -0.166 3.789 3.960 -0.008 0.000 0.219 70 G HA3 -0.166 3.789 3.960 -0.008 0.000 0.219 70 G C 1.819 176.568 174.900 -0.251 0.000 1.141 70 G CA 1.088 45.949 45.100 -0.399 0.000 0.763 70 G HN 0.541 nan 8.290 nan 0.000 0.554 71 I N 0.140 120.616 120.570 -0.156 0.000 2.163 71 I HA -0.244 3.922 4.170 -0.008 0.000 0.243 71 I C 3.037 179.068 176.117 -0.143 0.000 1.085 71 I CA 1.408 62.644 61.300 -0.106 0.000 1.347 71 I CB -0.307 37.700 38.000 0.012 0.000 1.044 71 I HN 0.219 nan 8.210 nan 0.000 0.408 72 Q N 0.315 119.965 119.800 -0.251 0.000 2.079 72 Q HA -0.204 4.131 4.340 -0.008 0.000 0.200 72 Q C 1.833 177.765 176.000 -0.114 0.000 0.974 72 Q CA 1.455 57.121 55.803 -0.229 0.000 0.840 72 Q CB -0.061 28.448 28.738 -0.381 0.000 0.898 72 Q HN 0.471 nan 8.270 nan 0.000 0.430 73 D N -0.175 120.172 120.400 -0.088 0.000 2.117 73 D HA -0.106 4.529 4.640 -0.008 0.000 0.198 73 D C 1.866 178.158 176.300 -0.015 0.000 0.982 73 D CA 1.379 55.371 54.000 -0.013 0.000 0.828 73 D CB -0.533 40.321 40.800 0.089 0.000 0.967 73 D HN 0.359 nan 8.370 nan 0.000 0.464 74 G N 0.830 109.596 108.800 -0.058 0.000 2.446 74 G HA2 -0.229 3.727 3.960 -0.008 0.000 0.217 74 G HA3 -0.229 3.727 3.960 -0.008 0.000 0.217 74 G C 1.560 176.461 174.900 0.001 0.000 1.168 74 G CA 0.429 45.506 45.100 -0.038 0.000 0.771 74 G HN 0.156 nan 8.290 nan 0.000 0.551 75 L N 1.354 122.571 121.223 -0.010 0.000 2.056 75 L HA 0.121 4.456 4.340 -0.008 0.000 0.207 75 L C 3.291 180.243 176.870 0.136 0.000 1.078 75 L CA 1.576 56.440 54.840 0.041 0.000 0.749 75 L CB -1.126 40.931 42.059 -0.002 0.000 0.901 75 L HN 0.299 nan 8.230 nan 0.000 0.433 76 A N -0.913 121.947 122.820 0.067 0.000 1.940 76 A HA -0.234 4.081 4.320 -0.008 0.000 0.219 76 A C 2.214 179.834 177.584 0.060 0.000 1.176 76 A CA 1.678 53.751 52.037 0.059 0.000 0.631 76 A CB -0.510 18.502 19.000 0.019 0.000 0.814 76 A HN 0.516 nan 8.150 nan 0.000 0.446 77 E N -0.337 119.897 120.200 0.058 0.000 2.153 77 E HA -0.153 4.193 4.350 -0.008 0.000 0.194 77 E C 1.109 177.750 176.600 0.069 0.000 0.988 77 E CA 1.069 57.500 56.400 0.053 0.000 0.811 77 E CB -0.022 29.706 29.700 0.046 0.000 0.746 77 E HN 0.534 nan 8.360 nan 0.000 0.466 78 E N -0.582 119.695 120.200 0.128 0.000 2.465 78 E HA 0.067 4.412 4.350 -0.008 0.000 0.191 78 E C 0.787 177.434 176.600 0.079 0.000 1.053 78 E CA 0.430 56.934 56.400 0.174 0.000 0.869 78 E CB 0.890 30.783 29.700 0.321 0.000 0.977 78 E HN 0.340 nan 8.360 nan 0.000 0.483 79 G N 1.030 109.842 108.800 0.020 0.000 2.149 79 G HA2 -0.292 3.664 3.960 -0.008 0.000 0.235 79 G HA3 -0.292 3.664 3.960 -0.008 0.000 0.235 79 G C -0.202 174.552 174.900 -0.243 0.000 1.018 79 G CA 0.194 45.221 45.100 -0.121 0.000 0.728 79 G HN 0.229 nan 8.290 nan 0.000 0.508 86 K N 4.588 125.037 120.400 0.082 0.000 2.235 86 K HA 0.891 5.206 4.320 -0.008 0.000 0.266 86 K C -0.813 175.837 176.600 0.083 0.000 0.980 86 K CA -0.364 55.966 56.287 0.073 0.000 0.849 86 K CB 1.491 34.026 32.500 0.059 0.000 1.098 86 K HN 0.670 nan 8.250 nan 0.000 0.445 87 I N 2.373 123.004 120.570 0.102 0.000 2.312 87 I HA 0.156 4.321 4.170 -0.008 0.000 0.290 87 I C -0.301 175.906 176.117 0.150 0.000 1.008 87 I CA -0.738 60.647 61.300 0.142 0.000 1.226 87 I CB 1.781 39.904 38.000 0.205 0.000 1.371 87 I HN 0.682 nan 8.210 nan 0.000 0.468 88 D N 7.376 127.851 120.400 0.124 0.000 2.441 88 D HA 0.189 4.824 4.640 -0.008 0.000 0.221 88 D C -0.682 175.688 176.300 0.117 0.000 1.156 88 D CA -0.052 54.009 54.000 0.102 0.000 0.896 88 D CB 0.365 41.196 40.800 0.051 0.000 1.028 88 D HN 0.232 nan 8.370 nan 0.000 0.509 92 S N 1.658 117.246 115.700 -0.187 0.000 2.603 92 S HA 0.062 4.528 4.470 -0.008 0.000 0.220 92 S C 0.248 174.726 174.600 -0.203 0.000 0.967 92 S CA 0.514 58.629 58.200 -0.142 0.000 0.920 92 S CB -0.364 62.810 63.200 -0.044 0.000 0.773 92 S HN 0.709 nan 8.310 nan 0.000 0.529 93 E N 0.228 120.277 120.200 -0.251 0.000 2.586 93 E HA -0.206 4.139 4.350 -0.008 0.000 0.259 93 E C 0.789 177.184 176.600 -0.341 0.000 1.107 93 E CA 0.284 56.541 56.400 -0.238 0.000 0.754 93 E CB -2.062 27.558 29.700 -0.134 0.000 1.335 93 E HN 0.940 nan 8.360 nan 0.000 0.411 94 G N 0.591 108.972 108.800 -0.697 0.000 2.155 94 G HA2 -0.336 3.619 3.960 -0.008 0.000 0.257 94 G HA3 -0.336 3.619 3.960 -0.008 0.000 0.257 94 G C -0.250 174.450 174.900 -0.332 0.000 0.983 94 G CA 0.334 44.888 45.100 -0.909 0.000 0.676 94 G HN 0.390 nan 8.290 nan 0.000 0.528 95 D N -0.113 120.178 120.400 -0.181 0.000 2.441 95 D HA 0.496 5.131 4.640 -0.008 0.000 0.231 95 D C 1.386 177.735 176.300 0.083 0.000 1.073 95 D CA -0.652 53.339 54.000 -0.015 0.000 0.850 95 D CB 1.250 42.024 40.800 -0.044 0.000 1.062 95 D HN 0.090 nan 8.370 nan 0.000 0.524 96 Q N 2.634 122.521 119.800 0.145 0.000 2.181 96 Q HA -0.194 4.142 4.340 -0.008 0.000 0.205 96 Q C 1.543 177.585 176.000 0.069 0.000 0.980 96 Q CA 2.274 58.160 55.803 0.138 0.000 0.862 96 Q CB -0.177 28.623 28.738 0.103 0.000 0.905 96 Q HN 0.446 nan 8.270 nan 0.000 0.429 97 S N -0.859 114.867 115.700 0.042 0.000 2.402 97 S HA -0.130 4.335 4.470 -0.008 0.000 0.229 97 S C 1.711 176.318 174.600 0.012 0.000 1.021 97 S CA 1.088 59.300 58.200 0.021 0.000 0.974 97 S CB -0.182 63.025 63.200 0.011 0.000 0.800 97 S HN 0.449 nan 8.310 nan 0.000 0.484 98 K N 0.679 121.085 120.400 0.010 0.000 2.116 98 K HA 0.154 4.469 4.320 -0.008 0.000 0.203 98 K C 2.073 178.675 176.600 0.004 0.000 1.052 98 K CA 0.888 57.171 56.287 -0.006 0.000 0.952 98 K CB -0.411 32.072 32.500 -0.028 0.000 0.729 98 K HN 0.207 nan 8.250 nan 0.000 0.446 99 V N 1.878 121.818 119.914 0.043 0.000 2.252 99 V HA -0.348 3.767 4.120 -0.008 0.000 0.249 99 V C 2.394 178.498 176.094 0.016 0.000 1.056 99 V CA 2.285 64.618 62.300 0.054 0.000 1.022 99 V CB -0.797 31.092 31.823 0.110 0.000 0.641 99 V HN 0.398 nan 8.190 nan 0.000 0.445 100 A N -0.886 121.944 122.820 0.016 0.000 1.883 100 A HA -0.168 4.148 4.320 -0.008 0.000 0.217 100 A C 1.689 179.270 177.584 -0.005 0.000 1.186 100 A CA 2.131 54.170 52.037 0.003 0.000 0.624 100 A CB -0.892 18.111 19.000 0.005 0.000 0.822 100 A HN 0.554 nan 8.150 nan 0.000 0.444 104 K N 1.706 122.095 120.400 -0.019 0.000 2.032 104 K HA -0.084 4.231 4.320 -0.008 0.000 0.209 104 K C 1.960 178.551 176.600 -0.015 0.000 1.048 104 K CA 1.747 58.026 56.287 -0.015 0.000 0.927 104 K CB -0.129 32.364 32.500 -0.012 0.000 0.712 104 K HN 0.383 nan 8.250 nan 0.000 0.441 105 Q N 0.291 120.080 119.800 -0.019 0.000 2.050 105 Q HA -0.155 4.180 4.340 -0.008 0.000 0.202 105 Q C 2.239 178.228 176.000 -0.018 0.000 0.980 105 Q CA 1.555 57.347 55.803 -0.018 0.000 0.840 105 Q CB -0.104 28.621 28.738 -0.022 0.000 0.898 105 Q HN 0.321 nan 8.270 nan 0.000 0.424 106 L N 0.400 121.608 121.223 -0.026 0.000 2.141 106 L HA -0.122 4.214 4.340 -0.008 0.000 0.209 106 L C 2.290 179.151 176.870 -0.016 0.000 1.094 106 L CA 0.688 55.512 54.840 -0.026 0.000 0.763 106 L CB -0.348 41.686 42.059 -0.042 0.000 0.908 106 L HN 0.222 nan 8.230 nan 0.000 0.437 107 V N -4.330 115.575 119.914 -0.015 0.000 3.541 107 V HA 0.189 4.305 4.120 -0.008 0.000 0.267 107 V C 2.103 178.194 176.094 -0.006 0.000 1.213 107 V CA 1.020 63.315 62.300 -0.010 0.000 1.149 107 V CB -0.270 31.546 31.823 -0.011 0.000 0.822 107 V HN 0.230 nan 8.190 nan 0.000 0.462 108 A N 1.060 123.877 122.820 -0.006 0.000 1.943 108 A HA 0.285 4.600 4.320 -0.008 0.000 0.213 108 A C 1.712 179.296 177.584 0.000 0.000 1.181 108 A CA 1.084 53.119 52.037 -0.003 0.000 0.653 108 A CB -0.755 18.242 19.000 -0.004 0.000 0.833 108 A HN 0.947 nan 8.150 nan 0.000 0.451 109 N N -0.559 118.142 118.700 0.001 0.000 2.976 109 N HA 0.449 5.184 4.740 -0.008 0.000 0.255 109 N C 0.862 176.377 175.510 0.008 0.000 1.312 109 N CA 0.272 53.325 53.050 0.005 0.000 0.897 109 N CB -0.233 38.257 38.487 0.005 0.000 1.184 109 N HN 1.567 nan 8.380 nan 0.000 0.497 110 G N 0.247 109.053 108.800 0.009 0.000 2.162 110 G HA2 -0.235 3.721 3.960 -0.008 0.000 0.260 110 G HA3 -0.235 3.721 3.960 -0.008 0.000 0.260 110 G C -0.088 174.821 174.900 0.015 0.000 0.976 110 G CA 0.074 45.182 45.100 0.012 0.000 0.655 110 G HN 0.710 nan 8.290 nan 0.000 0.533 111 N N 1.054 119.761 118.700 0.012 0.000 2.488 111 N HA 0.256 4.992 4.740 -0.008 0.000 0.274 111 N C 0.747 176.264 175.510 0.011 0.000 1.111 111 N CA -0.211 52.847 53.050 0.014 0.000 0.974 111 N CB 1.000 39.493 38.487 0.010 0.000 1.089 111 N HN 0.118 nan 8.380 nan 0.000 0.465 112 D N 0.688 121.096 120.400 0.013 0.000 2.224 112 D HA -0.022 4.614 4.640 -0.008 0.000 0.205 112 D C 0.614 176.916 176.300 0.003 0.000 0.965 112 D CA 1.194 55.199 54.000 0.009 0.000 0.852 112 D CB 0.300 41.108 40.800 0.012 0.000 0.947 112 D HN 0.478 nan 8.370 nan 0.000 0.494 113 L N -2.715 118.508 121.223 0.001 0.000 2.720 113 L HA 0.532 4.867 4.340 -0.008 0.000 0.261 113 L C -0.958 175.911 176.870 -0.002 0.000 1.046 113 L CA -1.377 53.461 54.840 -0.003 0.000 0.886 113 L CB 1.843 43.896 42.059 -0.009 0.000 1.493 113 L HN -0.225 nan 8.230 nan 0.000 0.407 114 V N -1.319 118.592 119.914 -0.005 0.000 2.914 114 V HA 0.949 5.064 4.120 -0.008 0.000 0.314 114 V C -0.934 175.156 176.094 -0.007 0.000 1.084 114 V CA -0.832 61.463 62.300 -0.007 0.000 0.963 114 V CB 1.749 33.563 31.823 -0.016 0.000 1.025 114 V HN 0.971 nan 8.190 nan 0.000 0.432 115 V N 2.245 122.155 119.914 -0.006 0.000 2.588 115 V HA 0.901 5.017 4.120 -0.008 0.000 0.304 115 V C 0.388 176.470 176.094 -0.020 0.000 1.042 115 V CA 0.423 62.722 62.300 -0.002 0.000 0.877 115 V CB 1.740 33.577 31.823 0.024 0.000 0.996 115 V HN 1.448 nan 8.190 nan 0.000 0.425 116 G N 6.655 115.444 108.800 -0.019 0.000 2.468 116 G HA2 0.585 4.540 3.960 -0.008 0.000 0.315 116 G HA3 0.585 4.540 3.960 -0.008 0.000 0.315 116 G C -0.642 174.248 174.900 -0.017 0.000 1.203 116 G CA -0.535 44.547 45.100 -0.030 0.000 0.962 116 G HN 0.736 nan 8.290 nan 0.000 0.476 117 I N 2.470 123.032 120.570 -0.015 0.000 2.322 117 I HA 0.469 4.634 4.170 -0.008 0.000 0.292 117 I C 0.732 176.863 176.117 0.023 0.000 1.060 117 I CA 0.196 61.499 61.300 0.005 0.000 1.309 117 I CB 0.671 38.679 38.000 0.012 0.000 1.415 117 I HN 0.842 nan 8.210 nan 0.000 0.492 118 A N 4.380 127.206 122.820 0.009 0.000 2.435 118 A HA -0.133 4.182 4.320 -0.008 0.000 0.686 118 A C 0.943 178.475 177.584 -0.086 0.000 0.138 118 A CA 0.071 52.105 52.037 -0.005 0.000 0.024 118 A CB -1.327 17.720 19.000 0.077 0.000 3.974 118 A HN 0.744 nan 8.150 nan 0.000 0.548 119 T N 1.979 116.461 114.554 -0.121 0.000 2.665 119 T HA -0.082 4.264 4.350 -0.008 0.000 0.268 119 T C -0.533 174.032 174.700 -0.226 0.000 1.035 119 T CA 2.510 64.525 62.100 -0.143 0.000 1.151 119 T CB -0.871 67.928 68.868 -0.114 0.000 0.862 119 T HN 0.661 nan 8.240 nan 0.000 0.438 120 P HA 0.094 nan 4.420 nan 0.000 0.219 120 P C 1.372 178.513 177.300 -0.266 0.000 1.150 120 P CA 0.979 63.787 63.100 -0.487 0.000 0.814 120 P CB -0.164 30.856 31.700 -1.133 0.000 0.787 121 A N 0.196 122.902 122.820 -0.189 0.000 1.898 121 A HA -0.033 4.282 4.320 -0.008 0.000 0.216 121 A C 2.313 179.864 177.584 -0.055 0.000 1.181 121 A CA 1.862 53.873 52.037 -0.043 0.000 0.620 121 A CB -1.557 17.451 19.000 0.014 0.000 0.819 121 A HN 0.176 nan 8.150 nan 0.000 0.442 122 A N -0.626 122.155 122.820 -0.065 0.000 1.933 122 A HA -0.212 4.104 4.320 -0.008 0.000 0.218 122 A C 2.112 179.667 177.584 -0.048 0.000 1.175 122 A CA 1.676 53.684 52.037 -0.048 0.000 0.628 122 A CB -0.564 18.411 19.000 -0.042 0.000 0.814 122 A HN 0.651 nan 8.150 nan 0.000 0.444 123 Q N -0.769 118.992 119.800 -0.066 0.000 2.124 123 Q HA -0.102 4.234 4.340 -0.008 0.000 0.202 123 Q C 2.226 178.201 176.000 -0.042 0.000 0.977 123 Q CA 1.156 56.926 55.803 -0.055 0.000 0.850 123 Q CB -0.438 28.258 28.738 -0.070 0.000 0.901 123 Q HN 0.693 nan 8.270 nan 0.000 0.429 124 G N 0.965 109.738 108.800 -0.044 0.000 2.446 124 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.217 124 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.217 124 G C 1.387 176.272 174.900 -0.025 0.000 1.168 124 G CA 0.649 45.732 45.100 -0.028 0.000 0.771 124 G HN 0.175 nan 8.290 nan 0.000 0.551 125 L N 0.651 121.857 121.223 -0.028 0.000 2.056 125 L HA -0.003 4.333 4.340 -0.008 0.000 0.207 125 L C 3.393 180.251 176.870 -0.020 0.000 1.078 125 L CA 1.012 55.837 54.840 -0.025 0.000 0.749 125 L CB -0.405 41.638 42.059 -0.027 0.000 0.901 125 L HN 0.296 nan 8.230 nan 0.000 0.433 126 A N -0.822 121.986 122.820 -0.020 0.000 1.972 126 A HA -0.157 4.158 4.320 -0.008 0.000 0.219 126 A C 2.465 180.041 177.584 -0.014 0.000 1.169 126 A CA 1.888 53.915 52.037 -0.016 0.000 0.635 126 A CB -0.461 18.530 19.000 -0.016 0.000 0.810 126 A HN 0.373 nan 8.150 nan 0.000 0.446 127 S N -0.465 115.225 115.700 -0.016 0.000 2.428 127 S HA 0.109 4.574 4.470 -0.008 0.000 0.230 127 S C 2.048 176.641 174.600 -0.011 0.000 1.014 127 S CA 0.870 59.062 58.200 -0.013 0.000 0.957 127 S CB -0.156 63.036 63.200 -0.014 0.000 0.784 127 S HN 0.763 nan 8.310 nan 0.000 0.499 128 A N 0.767 123.580 122.820 -0.012 0.000 2.081 128 A HA 0.261 4.576 4.320 -0.008 0.000 0.214 128 A C 0.777 178.356 177.584 -0.009 0.000 1.158 128 A CA 0.465 52.495 52.037 -0.011 0.000 0.724 128 A CB 0.159 19.151 19.000 -0.013 0.000 0.826 128 A HN 0.398 nan 8.150 nan 0.000 0.463 129 T N -1.909 112.640 114.554 -0.009 0.000 2.956 129 T HA 0.595 4.940 4.350 -0.008 0.000 0.312 129 T C 0.213 174.909 174.700 -0.006 0.000 1.151 129 T CA 0.025 62.121 62.100 -0.007 0.000 1.024 129 T CB 1.868 70.731 68.868 -0.007 0.000 1.140 129 T HN 0.156 nan 8.240 nan 0.000 0.473 130 K N 0.501 120.898 120.400 -0.004 0.000 2.358 130 K HA 0.255 4.570 4.320 -0.008 0.000 0.200 130 K C 0.779 177.378 176.600 -0.002 0.000 1.030 130 K CA 0.280 56.565 56.287 -0.003 0.000 1.097 130 K CB -0.070 32.428 32.500 -0.003 0.000 0.862 130 K HN 0.614 nan 8.250 nan 0.000 0.534 131 D N -0.477 119.922 120.400 -0.002 0.000 2.840 131 D HA 0.143 4.779 4.640 -0.008 0.000 0.277 131 D C 0.535 176.835 176.300 -0.001 0.000 1.066 131 D CA -0.158 53.841 54.000 -0.001 0.000 0.979 131 D CB -0.010 40.790 40.800 -0.000 0.000 1.157 131 D HN 0.224 nan 8.370 nan 0.000 0.466 132 L N 2.905 124.127 121.223 -0.002 0.000 2.453 132 L HA 0.136 4.471 4.340 -0.008 0.000 0.272 132 L C -2.160 174.708 176.870 -0.003 0.000 1.182 132 L CA -1.209 53.630 54.840 -0.002 0.000 0.858 132 L CB 0.665 42.722 42.059 -0.003 0.000 1.120 132 L HN -0.231 nan 8.230 nan 0.000 0.474 133 P HA -0.003 nan 4.420 nan 0.000 0.264 133 P C -0.936 176.361 177.300 -0.006 0.000 1.193 133 P CA 0.059 63.157 63.100 -0.004 0.000 0.763 133 P CB 0.585 32.282 31.700 -0.004 0.000 0.810 134 V N 5.844 125.755 119.914 -0.006 0.000 2.378 134 V HA 0.303 4.418 4.120 -0.008 0.000 0.288 134 V C 0.462 176.552 176.094 -0.006 0.000 1.016 134 V CA -0.499 61.797 62.300 -0.008 0.000 0.840 134 V CB 1.228 33.044 31.823 -0.010 0.000 0.994 134 V HN 0.387 nan 8.190 nan 0.000 0.431 138 A N 0.994 123.790 122.820 -0.039 0.000 2.429 138 A HA -0.064 4.252 4.320 -0.008 0.000 0.290 138 A C -0.410 177.167 177.584 -0.012 0.000 1.439 138 A CA 1.011 53.024 52.037 -0.040 0.000 0.731 138 A CB -2.198 16.774 19.000 -0.048 0.000 1.138 138 A HN 1.680 nan 8.150 nan 0.000 0.384 139 I N 1.453 122.021 120.570 -0.003 0.000 2.307 139 I HA 0.330 4.496 4.170 -0.008 0.000 0.289 139 I C 1.676 177.806 176.117 0.023 0.000 1.021 139 I CA 0.702 62.002 61.300 0.001 0.000 1.224 139 I CB 1.246 39.243 38.000 -0.004 0.000 1.376 139 I HN 0.470 nan 8.210 nan 0.000 0.470 140 T N 2.784 117.351 114.554 0.020 0.000 2.746 140 T HA -0.140 4.205 4.350 -0.008 0.000 0.267 140 T C 0.553 175.295 174.700 0.071 0.000 1.039 140 T CA 1.561 63.685 62.100 0.041 0.000 1.142 140 T CB -0.142 68.733 68.868 0.011 0.000 0.866 140 T HN 0.562 nan 8.240 nan 0.000 0.444 141 D N 0.092 120.522 120.400 0.049 0.000 2.363 141 D HA 0.295 4.931 4.640 -0.008 0.000 0.258 141 D C -2.248 174.074 176.300 0.037 0.000 1.259 141 D CA -2.257 51.779 54.000 0.060 0.000 0.921 141 D CB 1.363 42.197 40.800 0.057 0.000 1.201 141 D HN -0.076 nan 8.370 nan 0.000 0.524 142 P HA -0.061 nan 4.420 nan 0.000 0.216 142 P C 1.586 178.897 177.300 0.019 0.000 1.150 142 P CA 0.860 63.973 63.100 0.023 0.000 0.837 142 P CB 0.423 32.139 31.700 0.027 0.000 0.786 143 I N -0.939 119.646 120.570 0.026 0.000 2.163 143 I HA -0.136 4.030 4.170 -0.008 0.000 0.240 143 I C 2.540 178.667 176.117 0.017 0.000 1.081 143 I CA 1.826 63.138 61.300 0.021 0.000 1.353 143 I CB -1.427 36.588 38.000 0.024 0.000 1.054 143 I HN -0.022 nan 8.210 nan 0.000 0.407 144 G N 0.452 109.265 108.800 0.022 0.000 2.470 144 G HA2 -0.154 3.802 3.960 -0.008 0.000 0.220 144 G HA3 -0.154 3.802 3.960 -0.008 0.000 0.220 144 G C 1.579 176.485 174.900 0.010 0.000 1.121 144 G CA 0.718 45.829 45.100 0.018 0.000 0.766 144 G HN 0.503 nan 8.290 nan 0.000 0.553 145 A N -0.467 122.355 122.820 0.005 0.000 2.278 145 A HA 0.422 4.738 4.320 -0.008 0.000 0.212 145 A C 1.565 179.144 177.584 -0.009 0.000 1.213 145 A CA 1.421 53.454 52.037 -0.008 0.000 0.840 145 A CB -1.196 17.794 19.000 -0.017 0.000 0.866 145 A HN 1.536 nan 8.150 nan 0.000 0.489 146 N N -1.173 117.525 118.700 -0.002 0.000 2.708 146 N HA -0.204 4.531 4.740 -0.008 0.000 0.249 146 N C 0.751 176.258 175.510 -0.005 0.000 1.097 146 N CA 1.407 54.455 53.050 -0.003 0.000 0.710 146 N CB -2.448 36.037 38.487 -0.004 0.000 1.032 146 N HN 0.518 nan 8.380 nan 0.000 0.551 147 L N -1.239 119.982 121.223 -0.004 0.000 2.316 147 L HA 0.339 4.674 4.340 -0.008 0.000 0.207 147 L C 1.238 178.108 176.870 -0.000 0.000 1.070 147 L CA 1.319 56.156 54.840 -0.005 0.000 0.820 147 L CB 0.589 42.643 42.059 -0.007 0.000 0.992 147 L HN 0.729 nan 8.230 nan 0.000 0.466 148 V N -5.816 114.100 119.914 0.004 0.000 3.040 148 V HA 0.625 4.741 4.120 -0.008 0.000 0.312 148 V C 0.456 176.554 176.094 0.007 0.000 1.115 148 V CA -0.302 62.002 62.300 0.006 0.000 0.998 148 V CB 1.474 33.303 31.823 0.010 0.000 1.042 148 V HN -0.040 nan 8.190 nan 0.000 0.433 149 K N 0.443 120.847 120.400 0.006 0.000 2.137 149 K HA 0.202 4.517 4.320 -0.008 0.000 0.202 149 K C 0.602 177.206 176.600 0.007 0.000 1.052 149 K CA 1.627 57.918 56.287 0.006 0.000 0.961 149 K CB -0.242 32.261 32.500 0.004 0.000 0.741 149 K HN 0.960 nan 8.250 nan 0.000 0.452 150 D N -1.139 119.265 120.400 0.008 0.000 2.966 150 D HA 0.297 4.933 4.640 -0.008 0.000 0.222 150 D C 0.594 176.901 176.300 0.011 0.000 1.292 150 D CA -0.454 53.551 54.000 0.008 0.000 0.907 150 D CB 1.653 42.457 40.800 0.006 0.000 1.621 150 D HN 0.002 nan 8.370 nan 0.000 0.557 151 L N 2.623 123.854 121.223 0.013 0.000 2.141 151 L HA -0.083 4.253 4.340 -0.008 0.000 0.209 151 L C 2.209 179.087 176.870 0.013 0.000 1.094 151 L CA 0.931 55.780 54.840 0.016 0.000 0.763 151 L CB -0.029 42.041 42.059 0.019 0.000 0.908 151 L HN 0.282 nan 8.230 nan 0.000 0.437 152 K N 0.470 120.875 120.400 0.008 0.000 2.137 152 K HA -0.013 4.302 4.320 -0.008 0.000 0.202 152 K C 1.009 177.613 176.600 0.006 0.000 1.052 152 K CA 1.018 57.309 56.287 0.006 0.000 0.961 152 K CB 0.024 32.526 32.500 0.003 0.000 0.741 152 K HN 0.137 nan 8.250 nan 0.000 0.452 153 K N 1.655 122.059 120.400 0.006 0.000 2.592 153 K HA 0.246 4.561 4.320 -0.008 0.000 0.212 153 K C -2.659 173.944 176.600 0.006 0.000 1.013 153 K CA -1.484 54.806 56.287 0.005 0.000 1.034 153 K CB 1.037 33.539 32.500 0.004 0.000 1.292 153 K HN -0.216 nan 8.250 nan 0.000 0.521 154 P HA -0.146 nan 4.420 nan 0.000 0.216 154 P C 1.246 178.549 177.300 0.005 0.000 1.153 154 P CA 2.672 65.777 63.100 0.007 0.000 0.858 154 P CB 0.355 32.060 31.700 0.008 0.000 0.789 155 G N -2.753 106.050 108.800 0.004 0.000 2.199 155 G HA2 -0.151 3.804 3.960 -0.008 0.000 0.254 155 G HA3 -0.151 3.804 3.960 -0.008 0.000 0.254 155 G C 0.604 175.506 174.900 0.003 0.000 0.982 155 G CA 0.115 45.217 45.100 0.003 0.000 0.632 155 G HN 0.752 nan 8.290 nan 0.000 0.529 156 G N -0.143 108.658 108.800 0.002 0.000 3.247 156 G HA2 0.540 4.496 3.960 -0.008 0.000 0.199 156 G HA3 0.540 4.496 3.960 -0.008 0.000 0.199 156 G C 0.396 175.297 174.900 0.001 0.000 1.172 156 G CA 0.427 45.527 45.100 0.001 0.000 0.844 156 G HN 0.932 nan 8.290 nan 0.000 0.619 157 N N -1.405 117.295 118.700 0.000 0.000 2.270 157 N HA 0.237 4.972 4.740 -0.008 0.000 0.198 157 N C -0.444 175.065 175.510 -0.001 0.000 1.117 157 N CA -0.115 52.935 53.050 -0.001 0.000 0.845 157 N CB 0.863 39.349 38.487 -0.002 0.000 0.980 157 N HN 0.181 nan 8.380 nan 0.000 0.486 158 V N 0.113 120.027 119.914 -0.000 0.000 2.448 158 V HA 0.496 4.611 4.120 -0.008 0.000 0.295 158 V C 0.074 176.170 176.094 0.004 0.000 1.025 158 V CA -0.598 61.702 62.300 -0.000 0.000 0.859 158 V CB 1.147 32.969 31.823 -0.002 0.000 0.988 158 V HN 0.280 nan 8.190 nan 0.000 0.431 159 T N 2.358 116.915 114.554 0.005 0.000 2.654 159 T HA 0.945 5.290 4.350 -0.008 0.000 0.289 159 T C -0.155 174.552 174.700 0.012 0.000 1.062 159 T CA 0.341 62.448 62.100 0.010 0.000 1.041 159 T CB 1.868 70.743 68.868 0.011 0.000 1.417 159 T HN 1.419 nan 8.240 nan 0.000 0.510 160 G N -0.272 108.540 108.800 0.020 0.000 2.356 160 G HA2 0.356 4.312 3.960 -0.008 0.000 0.266 160 G HA3 0.356 4.312 3.960 -0.008 0.000 0.266 160 G C -1.843 173.081 174.900 0.040 0.000 1.312 160 G CA -0.001 45.112 45.100 0.022 0.000 0.922 160 G HN 0.937 nan 8.290 nan 0.000 0.480 161 V N 0.704 120.638 119.914 0.033 0.000 2.459 161 V HA 0.726 4.842 4.120 -0.008 0.000 0.295 161 V C 0.189 176.305 176.094 0.037 0.000 1.029 161 V CA -0.177 62.153 62.300 0.050 0.000 0.874 161 V CB 1.396 33.213 31.823 -0.009 0.000 0.985 161 V HN 1.058 nan 8.190 nan 0.000 0.438 162 S N 3.205 118.960 115.700 0.091 0.000 2.552 162 S HA 0.407 4.873 4.470 -0.008 0.000 0.314 162 S C -0.777 173.902 174.600 0.131 0.000 1.099 162 S CA -0.891 57.364 58.200 0.092 0.000 1.070 162 S CB 0.757 64.021 63.200 0.107 0.000 0.998 162 S HN 0.884 nan 8.310 nan 0.000 0.474 163 D N 3.580 124.025 120.400 0.076 0.000 2.456 163 D HA 0.129 4.764 4.640 -0.008 0.000 0.219 163 D C -0.144 176.237 176.300 0.135 0.000 1.126 163 D CA -0.361 53.695 54.000 0.094 0.000 0.890 163 D CB 0.076 40.878 40.800 0.003 0.000 1.025 163 D HN 0.639 nan 8.370 nan 0.000 0.511 164 H N 1.940 121.075 119.070 0.109 0.000 2.803 164 H HA 0.161 4.711 4.556 -0.009 0.000 0.330 164 H C -0.247 175.144 175.328 0.105 0.000 1.057 164 H CA -0.254 55.855 56.048 0.101 0.000 1.458 164 H CB 0.654 30.477 29.762 0.102 0.000 1.470 164 H HN 0.272 nan 8.280 nan 0.000 0.560 165 N N 5.488 123.944 118.700 -0.407 0.000 2.470 165 N HA 0.127 4.863 4.740 -0.008 0.000 0.268 165 N C -2.455 172.987 175.510 -0.112 0.000 1.136 165 N CA -1.754 51.194 53.050 -0.171 0.000 0.961 165 N CB 0.836 39.283 38.487 -0.068 0.000 1.067 165 N HN 0.426 nan 8.380 nan 0.000 0.468 166 P HA 0.124 nan 4.420 nan 0.000 0.237 166 P C -0.161 177.185 177.300 0.076 0.000 1.788 166 P CA -0.102 63.060 63.100 0.102 0.000 1.061 166 P CB 0.254 32.012 31.700 0.097 0.000 1.967 167 A N 2.569 125.442 122.820 0.087 0.000 1.877 167 A HA -0.235 4.080 4.320 -0.008 0.000 0.216 167 A C 2.330 179.825 177.584 -0.148 0.000 1.186 167 A CA 1.545 53.668 52.037 0.144 0.000 0.620 167 A CB -1.054 18.126 19.000 0.299 0.000 0.822 167 A HN 0.382 nan 8.150 nan 0.000 0.443 168 Q N -0.666 118.798 119.800 -0.559 0.000 2.096 168 Q HA -0.266 4.070 4.340 -0.008 0.000 0.204 168 Q C 2.230 178.041 176.000 -0.315 0.000 0.982 168 Q CA 1.947 57.297 55.803 -0.755 0.000 0.850 168 Q CB -0.176 27.921 28.738 -1.068 0.000 0.901 168 Q HN 0.799 nan 8.270 nan 0.000 0.422 169 Q N -0.308 119.383 119.800 -0.180 0.000 2.124 169 Q HA -0.205 4.130 4.340 -0.008 0.000 0.202 169 Q C 2.130 178.112 176.000 -0.029 0.000 0.977 169 Q CA 1.496 57.253 55.803 -0.077 0.000 0.850 169 Q CB 0.034 28.758 28.738 -0.024 0.000 0.901 169 Q HN 0.497 nan 8.270 nan 0.000 0.429 170 Q N -0.190 119.623 119.800 0.022 0.000 2.084 170 Q HA -0.140 4.195 4.340 -0.008 0.000 0.202 170 Q C 2.239 178.227 176.000 -0.019 0.000 0.978 170 Q CA 1.450 57.308 55.803 0.091 0.000 0.844 170 Q CB -0.051 28.856 28.738 0.282 0.000 0.898 170 Q HN 0.198 nan 8.270 nan 0.000 0.426 171 V N 1.350 121.192 119.914 -0.121 0.000 2.332 171 V HA -0.288 3.827 4.120 -0.008 0.000 0.248 171 V C 1.889 177.878 176.094 -0.174 0.000 1.055 171 V CA 2.085 64.235 62.300 -0.250 0.000 1.038 171 V CB -0.495 31.096 31.823 -0.387 0.000 0.651 171 V HN 0.372 nan 8.190 nan 0.000 0.450 172 E N -0.392 119.729 120.200 -0.133 0.000 2.110 172 E HA -0.234 4.112 4.350 -0.008 0.000 0.193 172 E C 2.081 178.646 176.600 -0.059 0.000 0.988 172 E CA 1.227 57.573 56.400 -0.089 0.000 0.804 172 E CB -0.198 29.457 29.700 -0.075 0.000 0.745 172 E HN 0.419 nan 8.360 nan 0.000 0.458 173 L N 0.899 122.095 121.223 -0.045 0.000 2.056 173 L HA -0.110 4.225 4.340 -0.008 0.000 0.207 173 L C 1.956 178.808 176.870 -0.030 0.000 1.078 173 L CA 1.413 56.256 54.840 0.005 0.000 0.749 173 L CB -0.172 41.925 42.059 0.064 0.000 0.901 173 L HN 0.111 nan 8.230 nan 0.000 0.433 174 I N -0.490 119.947 120.570 -0.222 0.000 2.163 174 I HA -0.307 3.858 4.170 -0.008 0.000 0.243 174 I C 2.341 178.393 176.117 -0.109 0.000 1.085 174 I CA 1.221 62.289 61.300 -0.386 0.000 1.347 174 I CB -0.483 37.178 38.000 -0.565 0.000 1.044 174 I HN 0.220 nan 8.210 nan 0.000 0.408 175 K N 0.905 121.249 120.400 -0.092 0.000 2.097 175 K HA -0.129 4.187 4.320 -0.008 0.000 0.206 175 K C 2.173 178.771 176.600 -0.003 0.000 1.049 175 K CA 1.605 57.867 56.287 -0.042 0.000 0.933 175 K CB -0.330 32.137 32.500 -0.055 0.000 0.717 175 K HN 0.359 nan 8.250 nan 0.000 0.442 176 A N 1.324 124.149 122.820 0.008 0.000 1.898 176 A HA -0.007 4.308 4.320 -0.008 0.000 0.214 176 A C 2.232 179.852 177.584 0.059 0.000 1.183 176 A CA 0.763 52.818 52.037 0.029 0.000 0.622 176 A CB -0.381 18.635 19.000 0.028 0.000 0.824 176 A HN 0.115 nan 8.150 nan 0.000 0.444 177 L N -0.315 120.968 121.223 0.101 0.000 2.131 177 L HA 0.004 4.339 4.340 -0.008 0.000 0.206 177 L C 0.829 177.780 176.870 0.135 0.000 1.087 177 L CA 1.444 56.367 54.840 0.138 0.000 0.767 177 L CB -0.244 41.951 42.059 0.228 0.000 0.917 177 L HN 0.537 nan 8.230 nan 0.000 0.441 178 T N -4.015 110.627 114.554 0.147 0.000 3.418 178 T HA 0.280 4.625 4.350 -0.008 0.000 0.315 178 T C -2.022 172.726 174.700 0.080 0.000 1.447 178 T CA -1.368 60.812 62.100 0.132 0.000 1.641 178 T CB 0.917 69.911 68.868 0.211 0.000 0.904 178 T HN -0.088 nan 8.240 nan 0.000 0.640 179 P HA -0.051 nan 4.420 nan 0.000 0.230 179 P C 0.920 178.239 177.300 0.030 0.000 1.158 179 P CA 0.660 63.778 63.100 0.031 0.000 0.769 179 P CB 0.096 31.811 31.700 0.024 0.000 0.807 180 N N -0.271 118.454 118.700 0.042 0.000 2.461 180 N HA -0.014 4.721 4.740 -0.008 0.000 0.188 180 N C 0.212 175.749 175.510 0.046 0.000 1.134 180 N CA 0.005 53.078 53.050 0.039 0.000 0.878 180 N CB -1.117 37.393 38.487 0.039 0.000 0.972 180 N HN -0.078 nan 8.380 nan 0.000 0.456 181 V N 1.359 121.307 119.914 0.056 0.000 2.479 181 V HA 0.074 4.189 4.120 -0.008 0.000 0.281 181 V C 1.039 177.158 176.094 0.042 0.000 1.031 181 V CA 0.118 62.457 62.300 0.065 0.000 1.038 181 V CB 0.959 32.836 31.823 0.090 0.000 0.981 181 V HN 0.260 nan 8.190 nan 0.000 0.478 182 K N 2.093 122.521 120.400 0.046 0.000 2.387 182 K HA 0.189 4.505 4.320 -0.008 0.000 0.197 182 K C 0.285 176.912 176.600 0.045 0.000 1.127 182 K CA 0.311 56.618 56.287 0.034 0.000 0.950 182 K CB 0.694 33.212 32.500 0.031 0.000 1.017 182 K HN 0.634 nan 8.250 nan 0.000 0.519 183 T N 1.533 116.130 114.554 0.072 0.000 2.812 183 T HA 0.492 4.837 4.350 -0.008 0.000 0.282 183 T C -0.501 174.282 174.700 0.139 0.000 0.990 183 T CA -0.526 61.634 62.100 0.100 0.000 0.960 183 T CB 1.639 70.572 68.868 0.108 0.000 0.948 183 T HN -0.036 nan 8.240 nan 0.000 0.438 184 I N 2.098 122.773 120.570 0.173 0.000 2.404 184 I HA 0.538 4.704 4.170 -0.008 0.000 0.293 184 I C 0.843 177.147 176.117 0.313 0.000 0.992 184 I CA -0.808 60.638 61.300 0.243 0.000 1.149 184 I CB 1.688 39.856 38.000 0.282 0.000 1.315 184 I HN 0.710 nan 8.210 nan 0.000 0.446 185 G N 4.456 113.451 108.800 0.326 0.000 2.322 185 G HA2 0.598 4.553 3.960 -0.008 0.000 0.309 185 G HA3 0.598 4.553 3.960 -0.008 0.000 0.309 185 G C -0.441 174.740 174.900 0.468 0.000 1.121 185 G CA -0.401 44.964 45.100 0.441 0.000 0.886 185 G HN 0.737 nan 8.290 nan 0.000 0.447 186 A N 2.660 125.827 122.820 0.578 0.000 2.269 186 A HA 0.588 4.904 4.320 -0.008 0.000 0.302 186 A C -0.480 177.455 177.584 0.585 0.000 1.266 186 A CA -0.474 51.919 52.037 0.594 0.000 0.894 186 A CB 0.857 20.226 19.000 0.615 0.000 1.147 186 A HN 0.841 nan 8.150 nan 0.000 0.537 187 L N 4.858 126.301 121.223 0.366 0.000 2.287 187 L HA 0.807 5.142 4.340 -0.008 0.000 0.287 187 L C -0.761 176.255 176.870 0.242 0.000 1.022 187 L CA -0.207 54.784 54.840 0.253 0.000 0.814 187 L CB 0.446 42.570 42.059 0.109 0.000 1.217 187 L HN 0.745 nan 8.230 nan 0.000 0.420 188 Y N 1.237 121.546 120.300 0.014 0.000 2.779 188 Y HA 0.609 5.155 4.550 -0.006 0.000 0.340 188 Y C -1.120 174.786 175.900 0.011 0.000 1.252 188 Y CA -1.184 56.897 58.100 -0.031 0.000 1.072 188 Y CB 0.723 39.150 38.460 -0.056 0.000 1.343 188 Y HN 0.462 nan 8.280 nan 0.000 0.450 189 S N 0.495 116.226 115.700 0.052 0.000 2.508 189 S HA 0.319 4.784 4.470 -0.008 0.000 0.284 189 S C 0.797 175.402 174.600 0.008 0.000 1.192 189 S CA -0.039 58.147 58.200 -0.024 0.000 1.070 189 S CB 0.805 64.035 63.200 0.051 0.000 1.004 189 S HN 1.056 nan 8.310 nan 0.000 0.493 190 S N 3.044 118.701 115.700 -0.071 0.000 2.515 190 S HA -0.076 4.389 4.470 -0.008 0.000 0.231 190 S C 1.652 176.274 174.600 0.037 0.000 0.987 190 S CA 0.843 59.042 58.200 -0.001 0.000 0.936 190 S CB -0.495 62.681 63.200 -0.039 0.000 0.766 190 S HN 0.861 nan 8.310 nan 0.000 0.528 191 S N 0.676 116.395 115.700 0.032 0.000 2.562 191 S HA 0.147 4.613 4.470 -0.008 0.000 0.221 191 S C 0.284 174.891 174.600 0.011 0.000 0.975 191 S CA -0.371 57.846 58.200 0.027 0.000 0.918 191 S CB -0.326 62.900 63.200 0.043 0.000 0.772 191 S HN 0.591 nan 8.310 nan 0.000 0.531 192 E N 1.505 121.727 120.200 0.038 0.000 2.102 192 E HA 0.224 4.570 4.350 -0.008 0.000 0.263 192 E C -0.526 176.089 176.600 0.025 0.000 0.894 192 E CA -0.449 55.955 56.400 0.007 0.000 0.746 192 E CB 1.239 30.955 29.700 0.027 0.000 1.129 192 E HN 0.192 nan 8.360 nan 0.000 0.416 193 D N 2.261 122.656 120.400 -0.008 0.000 2.178 193 D HA -0.189 4.446 4.640 -0.008 0.000 0.201 193 D C 1.579 177.883 176.300 0.006 0.000 0.980 193 D CA 0.962 54.966 54.000 0.005 0.000 0.842 193 D CB 0.062 40.856 40.800 -0.010 0.000 0.948 193 D HN 0.519 nan 8.370 nan 0.000 0.472 194 N N 0.695 119.389 118.700 -0.010 0.000 2.094 194 N HA -0.153 4.583 4.740 -0.008 0.000 0.191 194 N C 1.587 177.093 175.510 -0.006 0.000 1.023 194 N CA 1.141 54.186 53.050 -0.008 0.000 0.857 194 N CB -0.588 37.888 38.487 -0.019 0.000 1.013 194 N HN 0.009 nan 8.380 nan 0.000 0.426 195 S N 0.661 116.364 115.700 0.004 0.000 2.414 195 S HA -0.007 4.458 4.470 -0.008 0.000 0.227 195 S C 1.764 176.319 174.600 -0.076 0.000 1.022 195 S CA 0.346 58.528 58.200 -0.029 0.000 0.958 195 S CB 0.010 63.248 63.200 0.062 0.000 0.797 195 S HN 0.455 nan 8.310 nan 0.000 0.493 196 K N 1.329 121.735 120.400 0.010 0.000 2.044 196 K HA -0.183 4.133 4.320 -0.008 0.000 0.210 196 K C 2.225 178.819 176.600 -0.009 0.000 1.049 196 K CA 1.980 58.277 56.287 0.015 0.000 0.927 196 K CB -0.453 32.083 32.500 0.059 0.000 0.713 196 K HN 0.547 nan 8.250 nan 0.000 0.443 197 T N -1.488 113.072 114.554 0.011 0.000 2.857 197 T HA -0.096 4.250 4.350 -0.008 0.000 0.266 197 T C 1.925 176.652 174.700 0.045 0.000 1.048 197 T CA 0.947 63.065 62.100 0.029 0.000 1.139 197 T CB -0.219 68.674 68.868 0.042 0.000 0.874 197 T HN 0.337 nan 8.240 nan 0.000 0.455 198 Q N 0.552 120.377 119.800 0.041 0.000 2.124 198 Q HA -0.030 4.306 4.340 -0.008 0.000 0.202 198 Q C 2.580 178.709 176.000 0.215 0.000 0.977 198 Q CA 1.354 57.227 55.803 0.116 0.000 0.850 198 Q CB -0.423 28.372 28.738 0.094 0.000 0.901 198 Q HN 0.432 nan 8.270 nan 0.000 0.429 199 V N 1.073 121.038 119.914 0.085 0.000 2.358 199 V HA -0.214 3.901 4.120 -0.008 0.000 0.246 199 V C 2.089 178.230 176.094 0.079 0.000 1.047 199 V CA 1.579 63.928 62.300 0.081 0.000 1.035 199 V CB -0.387 31.252 31.823 -0.306 0.000 0.658 199 V HN 0.290 nan 8.190 nan 0.000 0.452 200 E N 0.193 120.414 120.200 0.036 0.000 2.077 200 E HA -0.201 4.144 4.350 -0.008 0.000 0.193 200 E C 2.225 178.829 176.600 0.006 0.000 0.989 200 E CA 1.252 57.663 56.400 0.018 0.000 0.800 200 E CB -0.225 29.480 29.700 0.008 0.000 0.746 200 E HN 0.692 nan 8.360 nan 0.000 0.452 201 E N -0.229 119.999 120.200 0.046 0.000 2.072 201 E HA -0.148 4.197 4.350 -0.008 0.000 0.191 201 E C 1.932 178.574 176.600 0.070 0.000 0.985 201 E CA 0.699 57.122 56.400 0.038 0.000 0.801 201 E CB -0.249 29.539 29.700 0.148 0.000 0.750 201 E HN 0.162 nan 8.360 nan 0.000 0.452 202 F N 1.970 121.884 119.950 -0.061 0.000 2.134 202 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 202 F C 2.199 177.858 175.800 -0.236 0.000 1.097 202 F CA 1.496 59.359 58.000 -0.228 0.000 1.264 202 F CB 0.077 38.636 39.000 -0.736 0.000 1.001 202 F HN -0.211 nan 8.300 nan 0.000 0.479 203 K N 0.343 120.703 120.400 -0.067 0.000 2.044 203 K HA -0.199 4.117 4.320 -0.008 0.000 0.210 203 K C 2.277 178.756 176.600 -0.202 0.000 1.049 203 K CA 1.569 57.782 56.287 -0.124 0.000 0.927 203 K CB -0.670 31.813 32.500 -0.028 0.000 0.713 203 K HN 0.353 nan 8.250 nan 0.000 0.443 204 A N -0.195 122.502 122.820 -0.205 0.000 1.883 204 A HA -0.198 4.118 4.320 -0.008 0.000 0.217 204 A C 2.006 179.405 177.584 -0.308 0.000 1.186 204 A CA 1.649 53.525 52.037 -0.269 0.000 0.624 204 A CB -0.913 17.878 19.000 -0.349 0.000 0.822 204 A HN 0.373 nan 8.150 nan 0.000 0.444 205 Y N -0.223 119.925 120.300 -0.253 0.000 2.242 205 Y HA -0.007 4.534 4.550 -0.015 0.000 0.291 205 Y C 2.919 178.595 175.900 -0.373 0.000 1.137 205 Y CA 0.586 58.514 58.100 -0.286 0.000 1.181 205 Y CB -0.712 37.567 38.460 -0.301 0.000 0.989 205 Y HN 0.327 nan 8.280 nan 0.000 0.527 206 A N 0.169 122.743 122.820 -0.410 0.000 1.902 206 A HA -0.208 4.108 4.320 -0.008 0.000 0.217 206 A C 2.090 179.534 177.584 -0.234 0.000 1.181 206 A CA 1.886 53.655 52.037 -0.446 0.000 0.623 206 A CB -0.606 18.011 19.000 -0.639 0.000 0.818 206 A HN 0.509 nan 8.150 nan 0.000 0.443 207 E N -0.676 119.411 120.200 -0.189 0.000 2.106 207 E HA -0.207 4.138 4.350 -0.008 0.000 0.192 207 E C 2.044 178.585 176.600 -0.098 0.000 0.984 207 E CA 1.297 57.625 56.400 -0.121 0.000 0.806 207 E CB -0.105 29.533 29.700 -0.104 0.000 0.750 207 E HN 0.478 nan 8.360 nan 0.000 0.458 208 K N 1.226 121.565 120.400 -0.102 0.000 2.152 208 K HA -0.105 4.210 4.320 -0.008 0.000 0.206 208 K C 1.416 177.983 176.600 -0.056 0.000 1.048 208 K CA 1.377 57.623 56.287 -0.067 0.000 0.933 208 K CB -0.111 32.361 32.500 -0.046 0.000 0.721 208 K HN 0.082 nan 8.250 nan 0.000 0.447 209 A N -0.949 121.826 122.820 -0.076 0.000 2.415 209 A HA 0.415 4.730 4.320 -0.008 0.000 0.248 209 A C 1.089 178.629 177.584 -0.072 0.000 1.299 209 A CA 0.396 52.389 52.037 -0.075 0.000 0.899 209 A CB -0.520 18.420 19.000 -0.101 0.000 0.997 209 A HN 0.473 nan 8.150 nan 0.000 0.506 210 G N -1.086 107.674 108.800 -0.067 0.000 2.141 210 G HA2 -0.200 3.756 3.960 -0.008 0.000 0.242 210 G HA3 -0.200 3.756 3.960 -0.008 0.000 0.242 210 G C 0.017 174.887 174.900 -0.050 0.000 0.982 210 G CA 0.410 45.480 45.100 -0.050 0.000 0.662 210 G HN 0.465 nan 8.290 nan 0.000 0.527 211 L N -0.091 121.087 121.223 -0.074 0.000 2.332 211 L HA 0.771 5.107 4.340 -0.008 0.000 0.269 211 L C 0.439 177.279 176.870 -0.051 0.000 1.016 211 L CA -0.920 53.883 54.840 -0.063 0.000 0.809 211 L CB 1.906 43.908 42.059 -0.096 0.000 1.280 211 L HN 0.066 nan 8.230 nan 0.000 0.447 212 T N 0.828 115.375 114.554 -0.011 0.000 2.823 212 T HA 0.537 4.882 4.350 -0.008 0.000 0.279 212 T C -0.546 174.185 174.700 0.051 0.000 0.998 212 T CA -0.367 61.742 62.100 0.014 0.000 0.994 212 T CB 1.975 70.865 68.868 0.037 0.000 0.960 212 T HN 0.201 nan 8.240 nan 0.000 0.448 213 V N 3.631 123.583 119.914 0.063 0.000 2.448 213 V HA 0.414 4.529 4.120 -0.008 0.000 0.295 213 V C -0.106 176.072 176.094 0.139 0.000 1.025 213 V CA -0.804 61.581 62.300 0.141 0.000 0.859 213 V CB 1.683 33.601 31.823 0.158 0.000 0.988 213 V HN 0.840 nan 8.190 nan 0.000 0.431 214 E N 2.367 122.687 120.200 0.200 0.000 2.179 214 E HA 0.508 4.854 4.350 -0.008 0.000 0.275 214 E C -0.338 176.330 176.600 0.112 0.000 0.945 214 E CA -0.547 55.921 56.400 0.113 0.000 0.792 214 E CB 2.086 31.883 29.700 0.161 0.000 1.125 214 E HN 0.799 nan 8.360 nan 0.000 0.397 215 T N -0.470 114.037 114.554 -0.079 0.000 2.837 215 T HA 0.496 4.841 4.350 -0.008 0.000 0.285 215 T C -0.334 174.146 174.700 -0.366 0.000 0.984 215 T CA -0.593 61.545 62.100 0.063 0.000 1.049 215 T CB 0.280 69.281 68.868 0.221 0.000 0.947 215 T HN 0.285 nan 8.240 nan 0.000 0.472 216 F N 1.468 121.507 119.950 0.148 0.000 2.622 216 F HA 0.564 5.085 4.527 -0.009 0.000 0.338 216 F C 0.658 176.340 175.800 -0.198 0.000 1.334 216 F CA -1.033 56.968 58.000 0.002 0.000 1.179 216 F CB 0.497 39.520 39.000 0.038 0.000 1.471 216 F HN 0.937 nan 8.300 nan 0.000 0.576 217 A N 1.447 124.088 122.820 -0.298 0.000 2.388 217 A HA 0.727 5.042 4.320 -0.008 0.000 0.257 217 A C -0.142 177.288 177.584 -0.256 0.000 1.095 217 A CA -0.427 51.240 52.037 -0.616 0.000 0.791 217 A CB 0.539 19.134 19.000 -0.675 0.000 1.029 217 A HN 0.561 nan 8.150 nan 0.000 0.489 218 V N -0.050 119.727 119.914 -0.230 0.000 2.715 218 V HA 0.695 4.811 4.120 -0.008 0.000 0.310 218 V C -2.286 173.759 176.094 -0.083 0.000 1.054 218 V CA -1.756 60.482 62.300 -0.103 0.000 0.928 218 V CB 1.881 33.670 31.823 -0.057 0.000 1.007 218 V HN 0.676 nan 8.190 nan 0.000 0.437 219 P HA 0.141 nan 4.420 nan 0.000 0.245 219 P C 0.379 177.681 177.300 0.003 0.000 1.203 219 P CA 0.975 64.063 63.100 -0.020 0.000 0.792 219 P CB 0.484 32.176 31.700 -0.013 0.000 0.997 220 S N -3.358 112.342 115.700 0.001 0.000 2.661 220 S HA 0.212 4.677 4.470 -0.008 0.000 0.268 220 S C 0.823 175.427 174.600 0.006 0.000 1.162 220 S CA -0.035 58.174 58.200 0.015 0.000 0.817 220 S CB 0.516 63.724 63.200 0.014 0.000 1.141 220 S HN -0.146 nan 8.310 nan 0.000 0.477 221 T N 0.591 115.150 114.554 0.008 0.000 2.929 221 T HA -0.074 4.271 4.350 -0.008 0.000 0.271 221 T C 1.296 175.990 174.700 -0.009 0.000 1.085 221 T CA 2.175 64.275 62.100 -0.001 0.000 1.125 221 T CB -1.403 67.463 68.868 -0.002 0.000 0.874 221 T HN 0.632 nan 8.240 nan 0.000 0.494 222 N N 0.329 119.024 118.700 -0.008 0.000 2.192 222 N HA -0.119 4.616 4.740 -0.008 0.000 0.188 222 N C 1.377 176.879 175.510 -0.013 0.000 1.013 222 N CA 1.366 54.410 53.050 -0.011 0.000 0.863 222 N CB -0.075 38.407 38.487 -0.008 0.000 0.990 222 N HN 0.473 nan 8.380 nan 0.000 0.430 223 E N 0.121 120.314 120.200 -0.012 0.000 2.479 223 E HA 0.144 4.490 4.350 -0.008 0.000 0.193 223 E C 1.392 177.982 176.600 -0.016 0.000 1.049 223 E CA -0.082 56.311 56.400 -0.012 0.000 0.870 223 E CB 0.183 29.877 29.700 -0.010 0.000 0.944 223 E HN 0.379 nan 8.360 nan 0.000 0.492 224 I N 0.764 121.321 120.570 -0.022 0.000 2.127 224 I HA -0.321 3.844 4.170 -0.008 0.000 0.241 224 I C 2.298 178.389 176.117 -0.043 0.000 1.075 224 I CA 1.298 62.579 61.300 -0.031 0.000 1.334 224 I CB -0.292 37.688 38.000 -0.034 0.000 1.040 224 I HN 0.177 nan 8.210 nan 0.000 0.405 225 A N 0.810 123.604 122.820 -0.044 0.000 1.877 225 A HA -0.239 4.076 4.320 -0.008 0.000 0.216 225 A C 2.511 180.067 177.584 -0.045 0.000 1.186 225 A CA 2.425 54.430 52.037 -0.052 0.000 0.620 225 A CB -0.979 17.993 19.000 -0.047 0.000 0.822 225 A HN 0.535 nan 8.150 nan 0.000 0.443 226 S N -1.004 114.678 115.700 -0.030 0.000 2.383 226 S HA -0.140 4.325 4.470 -0.008 0.000 0.227 226 S C 1.837 176.427 174.600 -0.017 0.000 1.026 226 S CA 1.873 60.061 58.200 -0.020 0.000 0.981 226 S CB -1.171 62.023 63.200 -0.009 0.000 0.818 226 S HN 0.489 nan 8.310 nan 0.000 0.472 227 T N 2.345 116.891 114.554 -0.013 0.000 2.777 227 T HA 0.004 4.349 4.350 -0.008 0.000 0.266 227 T C 1.909 176.562 174.700 -0.079 0.000 1.040 227 T CA 1.357 63.457 62.100 0.000 0.000 1.141 227 T CB -0.572 68.313 68.868 0.029 0.000 0.868 227 T HN 0.286 nan 8.240 nan 0.000 0.444 228 V N 1.679 121.538 119.914 -0.092 0.000 2.343 228 V HA -0.195 3.921 4.120 -0.008 0.000 0.247 228 V C 2.783 178.798 176.094 -0.131 0.000 1.051 228 V CA 1.986 64.206 62.300 -0.134 0.000 1.036 228 V CB -1.201 30.552 31.823 -0.115 0.000 0.654 228 V HN 0.527 nan 8.190 nan 0.000 0.451 229 T N -0.020 114.482 114.554 -0.088 0.000 2.720 229 T HA -0.093 4.252 4.350 -0.008 0.000 0.268 229 T C 1.065 175.724 174.700 -0.068 0.000 1.037 229 T CA 0.971 63.030 62.100 -0.068 0.000 1.144 229 T CB -0.210 68.631 68.868 -0.044 0.000 0.864 229 T HN 0.237 nan 8.240 nan 0.000 0.444 233 S N 1.038 116.713 115.700 -0.043 0.000 2.603 233 S HA 0.290 4.755 4.470 -0.008 0.000 0.220 233 S C 1.419 176.032 174.600 0.022 0.000 0.967 233 S CA 0.259 58.456 58.200 -0.005 0.000 0.920 233 S CB -0.093 63.109 63.200 0.003 0.000 0.773 233 S HN 0.506 nan 8.310 nan 0.000 0.529 234 K N 0.435 120.850 120.400 0.025 0.000 2.425 234 K HA 0.195 4.511 4.320 -0.008 0.000 0.201 234 K C 0.144 176.805 176.600 0.101 0.000 1.128 234 K CA 0.150 56.492 56.287 0.091 0.000 1.000 234 K CB 1.264 33.882 32.500 0.197 0.000 0.961 234 K HN 0.284 nan 8.250 nan 0.000 0.555 235 V N -2.002 117.947 119.914 0.058 0.000 3.102 235 V HA 0.392 4.507 4.120 -0.008 0.000 0.312 235 V C -0.469 175.668 176.094 0.070 0.000 1.135 235 V CA -0.818 61.535 62.300 0.089 0.000 1.022 235 V CB 2.117 34.007 31.823 0.111 0.000 1.056 235 V HN -0.112 nan 8.190 nan 0.000 0.436 236 D N 1.118 121.575 120.400 0.094 0.000 2.327 236 D HA 0.499 5.134 4.640 -0.008 0.000 0.205 236 D C 0.621 176.994 176.300 0.121 0.000 0.989 236 D CA 1.524 55.579 54.000 0.092 0.000 0.873 236 D CB 1.230 42.084 40.800 0.091 0.000 0.955 236 D HN 1.042 nan 8.370 nan 0.000 0.515 237 A N 0.189 123.103 122.820 0.158 0.000 2.604 237 A HA 0.627 4.942 4.320 -0.008 0.000 0.295 237 A C -1.433 176.291 177.584 0.235 0.000 1.067 237 A CA -0.627 51.546 52.037 0.227 0.000 0.683 237 A CB 1.194 20.404 19.000 0.350 0.000 1.281 237 A HN -0.006 nan 8.150 nan 0.000 0.407 238 I N 0.859 121.577 120.570 0.247 0.000 2.404 238 I HA 0.452 4.617 4.170 -0.008 0.000 0.293 238 I C -0.818 175.509 176.117 0.350 0.000 0.992 238 I CA -0.211 61.226 61.300 0.228 0.000 1.149 238 I CB 1.611 39.680 38.000 0.115 0.000 1.315 238 I HN 0.793 nan 8.210 nan 0.000 0.446 239 W N 7.406 128.771 121.300 0.109 0.000 2.632 239 W HA 0.710 5.369 4.660 -0.001 0.000 0.328 239 W C -1.811 174.684 176.519 -0.041 0.000 1.044 239 W CA -0.644 56.702 57.345 0.001 0.000 1.225 239 W CB 1.346 30.662 29.460 -0.239 0.000 1.396 239 W HN 0.098 nan 8.180 nan 0.000 0.499 240 V N 8.431 127.830 119.914 -0.858 0.000 2.444 240 V HA 0.431 4.546 4.120 -0.008 0.000 0.294 240 V C -1.712 173.552 176.094 -1.382 0.000 1.022 240 V CA -2.004 59.785 62.300 -0.852 0.000 0.850 240 V CB 1.453 33.063 31.823 -0.356 0.000 0.992 240 V HN 0.488 nan 8.190 nan 0.000 0.426 241 P HA 0.253 nan 4.420 nan 0.000 0.282 241 P C -0.050 176.985 177.300 -0.442 0.000 1.286 241 P CA -0.386 62.155 63.100 -0.932 0.000 0.777 241 P CB 0.866 32.179 31.700 -0.645 0.000 1.184 242 I N 0.475 120.900 120.570 -0.242 0.000 2.455 242 I HA 0.073 4.239 4.170 -0.008 0.000 0.303 242 I C 0.766 176.816 176.117 -0.111 0.000 1.180 242 I CA 0.815 62.028 61.300 -0.146 0.000 1.469 242 I CB -0.908 37.049 38.000 -0.072 0.000 1.480 242 I HN 0.156 nan 8.210 nan 0.000 0.669 243 D N 5.413 125.733 120.400 -0.132 0.000 2.696 243 D HA 0.154 4.789 4.640 -0.008 0.000 0.251 243 D C 0.385 176.648 176.300 -0.060 0.000 1.188 243 D CA -0.454 53.506 54.000 -0.067 0.000 0.876 243 D CB 1.283 42.042 40.800 -0.067 0.000 1.334 243 D HN 0.324 nan 8.370 nan 0.000 0.540 244 N N 1.605 120.346 118.700 0.068 0.000 2.188 244 N HA -0.103 4.632 4.740 -0.008 0.000 0.184 244 N C 1.437 177.019 175.510 0.121 0.000 1.018 244 N CA 1.132 54.291 53.050 0.181 0.000 0.858 244 N CB 0.188 38.979 38.487 0.506 0.000 0.989 244 N HN 0.445 nan 8.380 nan 0.000 0.426 245 T N 2.585 117.224 114.554 0.142 0.000 2.674 245 T HA -0.032 4.314 4.350 -0.008 0.000 0.265 245 T C 2.034 176.753 174.700 0.032 0.000 1.039 245 T CA 0.702 62.863 62.100 0.102 0.000 1.150 245 T CB -0.041 68.887 68.868 0.100 0.000 0.864 245 T HN 0.097 nan 8.240 nan 0.000 0.427 246 I N 1.770 122.345 120.570 0.008 0.000 2.315 246 I HA -0.058 4.107 4.170 -0.008 0.000 0.248 246 I C 2.936 179.054 176.117 0.002 0.000 1.117 246 I CA 0.925 62.235 61.300 0.016 0.000 1.404 246 I CB -1.753 36.258 38.000 0.018 0.000 1.071 246 I HN 0.179 nan 8.210 nan 0.000 0.419 247 A N 1.299 124.021 122.820 -0.163 0.000 1.940 247 A HA -0.212 4.104 4.320 -0.008 0.000 0.219 247 A C 2.528 180.021 177.584 -0.151 0.000 1.176 247 A CA 2.309 54.153 52.037 -0.321 0.000 0.631 247 A CB -0.815 17.640 19.000 -0.908 0.000 0.814 247 A HN 0.560 nan 8.150 nan 0.000 0.446 248 S N -1.156 114.501 115.700 -0.073 0.000 2.453 248 S HA 0.167 4.632 4.470 -0.008 0.000 0.231 248 S C 1.408 176.035 174.600 0.045 0.000 1.005 248 S CA 1.102 59.332 58.200 0.051 0.000 0.949 248 S CB -0.328 62.915 63.200 0.071 0.000 0.774 248 S HN 0.781 nan 8.310 nan 0.000 0.510 249 G N -0.353 108.473 108.800 0.043 0.000 3.774 249 G HA2 0.357 4.313 3.960 -0.008 0.000 0.287 249 G HA3 0.357 4.313 3.960 -0.008 0.000 0.287 249 G C 0.348 175.273 174.900 0.041 0.000 1.030 249 G CA -0.402 44.716 45.100 0.030 0.000 0.824 249 G HN 0.378 nan 8.290 nan 0.000 0.518 250 F N 2.445 122.359 119.950 -0.060 0.000 2.171 250 F HA 0.050 4.572 4.527 -0.008 0.000 0.300 250 F C -0.220 175.550 175.800 -0.049 0.000 1.090 250 F CA 0.733 58.694 58.000 -0.064 0.000 1.293 250 F CB -0.363 38.591 39.000 -0.078 0.000 1.013 250 F HN 0.112 nan 8.300 nan 0.000 0.486 251 P HA -0.142 nan 4.420 nan 0.000 0.219 251 P C 1.591 178.759 177.300 -0.219 0.000 1.146 251 P CA 2.115 65.111 63.100 -0.172 0.000 0.808 251 P CB -0.256 31.413 31.700 -0.050 0.000 0.779 252 T N -1.130 113.318 114.554 -0.176 0.000 2.821 252 T HA -0.084 4.261 4.350 -0.008 0.000 0.267 252 T C 1.793 176.365 174.700 -0.212 0.000 1.046 252 T CA 1.076 63.085 62.100 -0.152 0.000 1.139 252 T CB -0.886 67.925 68.868 -0.095 0.000 0.871 252 T HN -0.081 nan 8.240 nan 0.000 0.454 253 V N 1.297 121.017 119.914 -0.324 0.000 2.295 253 V HA -0.152 3.964 4.120 -0.008 0.000 0.246 253 V C 2.667 178.529 176.094 -0.387 0.000 1.049 253 V CA 1.364 63.445 62.300 -0.366 0.000 1.024 253 V CB -0.807 30.718 31.823 -0.496 0.000 0.648 253 V HN 0.312 nan 8.190 nan 0.000 0.447 254 V N 1.152 120.744 119.914 -0.536 0.000 2.343 254 V HA -0.237 3.878 4.120 -0.008 0.000 0.247 254 V C 2.737 178.706 176.094 -0.209 0.000 1.051 254 V CA 2.333 64.414 62.300 -0.367 0.000 1.036 254 V CB -0.886 30.721 31.823 -0.361 0.000 0.654 254 V HN 0.770 nan 8.190 nan 0.000 0.451 255 S N -0.419 115.170 115.700 -0.184 0.000 2.383 255 S HA -0.165 4.300 4.470 -0.008 0.000 0.227 255 S C 1.944 176.481 174.600 -0.105 0.000 1.026 255 S CA 1.601 59.730 58.200 -0.119 0.000 0.981 255 S CB -0.522 62.619 63.200 -0.098 0.000 0.818 255 S HN 0.480 nan 8.310 nan 0.000 0.472 256 S N 2.125 117.753 115.700 -0.120 0.000 2.515 256 S HA 0.119 4.584 4.470 -0.008 0.000 0.231 256 S C 1.347 175.891 174.600 -0.093 0.000 0.987 256 S CA 0.804 58.945 58.200 -0.098 0.000 0.936 256 S CB -0.470 62.669 63.200 -0.101 0.000 0.766 256 S HN 0.705 nan 8.310 nan 0.000 0.528 257 N N 0.962 119.598 118.700 -0.106 0.000 2.238 257 N HA 0.166 4.901 4.740 -0.008 0.000 0.222 257 N C 1.643 177.111 175.510 -0.070 0.000 1.133 257 N CA 0.590 53.587 53.050 -0.088 0.000 0.854 257 N CB -0.274 38.151 38.487 -0.102 0.000 1.041 257 N HN 0.354 nan 8.380 nan 0.000 0.510 258 Q N -0.158 119.602 119.800 -0.068 0.000 2.030 258 Q HA -0.174 4.161 4.340 -0.008 0.000 0.204 258 Q C 2.175 178.151 176.000 -0.040 0.000 0.986 258 Q CA 2.385 58.155 55.803 -0.054 0.000 0.843 258 Q CB -1.303 27.405 28.738 -0.050 0.000 0.904 258 Q HN 0.586 nan 8.270 nan 0.000 0.420 259 S N -0.135 115.543 115.700 -0.036 0.000 2.439 259 S HA -0.074 4.391 4.470 -0.008 0.000 0.224 259 S C 2.373 176.959 174.600 -0.024 0.000 1.029 259 S CA 1.210 59.394 58.200 -0.027 0.000 0.946 259 S CB -0.147 63.039 63.200 -0.024 0.000 0.797 259 S HN 0.883 nan 8.310 nan 0.000 0.504 260 S N 2.294 117.976 115.700 -0.029 0.000 2.387 260 S HA 0.059 4.524 4.470 -0.008 0.000 0.226 260 S C 0.764 175.352 174.600 -0.019 0.000 1.026 260 S CA 0.604 58.790 58.200 -0.024 0.000 0.972 260 S CB -0.780 62.401 63.200 -0.032 0.000 0.814 260 S HN 0.574 nan 8.310 nan 0.000 0.477 261 K N 0.308 120.692 120.400 -0.027 0.000 3.069 261 K HA -0.113 4.202 4.320 -0.008 0.000 0.267 261 K C -0.932 175.660 176.600 -0.013 0.000 1.082 261 K CA 0.591 56.865 56.287 -0.023 0.000 0.782 261 K CB -1.309 31.181 32.500 -0.017 0.000 1.230 261 K HN 0.296 nan 8.250 nan 0.000 0.488 262 K N 1.194 121.588 120.400 -0.011 0.000 2.436 262 K HA 0.099 4.415 4.320 -0.008 0.000 0.275 262 K C -2.117 174.486 176.600 0.005 0.000 0.999 262 K CA -1.700 54.594 56.287 0.011 0.000 0.980 262 K CB -0.079 32.430 32.500 0.016 0.000 0.919 262 K HN 0.052 nan 8.250 nan 0.000 0.484 263 P HA 0.140 nan 4.420 nan 0.000 0.268 263 P C -0.287 176.983 177.300 -0.050 0.000 1.204 263 P CA 0.147 63.212 63.100 -0.059 0.000 0.768 263 P CB 0.420 32.096 31.700 -0.040 0.000 0.842 264 I N 3.687 124.179 120.570 -0.131 0.000 2.404 264 I HA 0.258 4.424 4.170 -0.008 0.000 0.293 264 I C -0.200 175.827 176.117 -0.150 0.000 0.992 264 I CA -0.810 60.484 61.300 -0.009 0.000 1.149 264 I CB 1.061 39.128 38.000 0.111 0.000 1.315 264 I HN 0.264 nan 8.210 nan 0.000 0.446 265 Y N 6.999 127.382 120.300 0.138 0.000 2.919 265 Y HA 0.353 4.901 4.550 -0.004 0.000 0.341 265 Y C -2.369 173.539 175.900 0.013 0.000 1.045 265 Y CA -2.400 55.780 58.100 0.134 0.000 1.218 265 Y CB 0.753 39.370 38.460 0.261 0.000 1.137 265 Y HN 0.317 nan 8.280 nan 0.000 0.577 266 P HA 0.227 nan 4.420 nan 0.000 0.301 266 P C -0.315 176.847 177.300 -0.231 0.000 1.337 266 P CA -0.790 62.172 63.100 -0.230 0.000 0.889 266 P CB 2.043 33.482 31.700 -0.435 0.000 1.050 267 S N 1.340 116.868 115.700 -0.287 0.000 3.456 267 S HA 0.475 4.940 4.470 -0.008 0.000 0.229 267 S C 0.398 174.907 174.600 -0.152 0.000 1.416 267 S CA -0.092 58.006 58.200 -0.169 0.000 1.197 267 S CB -1.052 62.040 63.200 -0.180 0.000 1.201 267 S HN 0.700 nan 8.310 nan 0.000 0.479 268 A N 0.002 122.719 122.820 -0.171 0.000 2.555 268 A HA 0.552 4.867 4.320 -0.008 0.000 0.297 268 A C 0.897 178.406 177.584 -0.125 0.000 1.060 268 A CA -0.730 51.228 52.037 -0.132 0.000 0.710 268 A CB 0.252 19.156 19.000 -0.160 0.000 1.282 268 A HN 0.148 nan 8.150 nan 0.000 0.399 269 T N 1.435 115.952 114.554 -0.061 0.000 2.685 269 T HA -0.052 4.294 4.350 -0.008 0.000 0.268 269 T C 1.527 176.188 174.700 -0.065 0.000 1.034 269 T CA 2.210 64.283 62.100 -0.045 0.000 1.149 269 T CB -0.478 68.384 68.868 -0.011 0.000 0.860 269 T HN 1.413 nan 8.240 nan 0.000 0.449 273 E N 1.185 121.373 120.200 -0.020 0.000 2.160 273 E HA -0.159 4.186 4.350 -0.008 0.000 0.195 273 E C 1.519 178.145 176.600 0.042 0.000 0.991 273 E CA 1.952 58.358 56.400 0.010 0.000 0.810 273 E CB 0.133 29.837 29.700 0.005 0.000 0.742 273 E HN 0.716 nan 8.360 nan 0.000 0.466 274 V N -4.006 115.960 119.914 0.087 0.000 3.121 274 V HA 0.582 4.697 4.120 -0.008 0.000 0.344 274 V C 0.743 176.942 176.094 0.175 0.000 1.390 274 V CA 0.291 62.666 62.300 0.126 0.000 1.177 274 V CB 0.437 32.348 31.823 0.147 0.000 1.163 274 V HN 0.217 nan 8.190 nan 0.000 0.484 275 G N -0.860 108.042 108.800 0.170 0.000 2.935 275 G HA2 0.014 3.969 3.960 -0.008 0.000 0.213 275 G HA3 0.014 3.969 3.960 -0.008 0.000 0.213 275 G C 0.623 175.618 174.900 0.159 0.000 0.984 275 G CA -0.116 45.064 45.100 0.133 0.000 0.790 275 G HN 1.222 nan 8.290 nan 0.000 0.538 276 G N 0.142 109.081 108.800 0.232 0.000 2.544 276 G HA2 0.507 4.463 3.960 -0.008 0.000 0.242 276 G HA3 0.507 4.463 3.960 -0.008 0.000 0.242 276 G C 1.037 175.926 174.900 -0.019 0.000 1.247 276 G CA 0.341 45.507 45.100 0.109 0.000 0.840 276 G HN 0.774 nan 8.290 nan 0.000 0.578 277 L N 1.644 122.790 121.223 -0.129 0.000 2.049 277 L HA 0.526 4.861 4.340 -0.008 0.000 0.203 277 L C 1.307 178.105 176.870 -0.120 0.000 1.074 277 L CA 2.306 57.039 54.840 -0.177 0.000 0.749 277 L CB -0.448 41.388 42.059 -0.372 0.000 0.907 277 L HN 0.879 nan 8.230 nan 0.000 0.439 278 A N -2.512 120.233 122.820 -0.124 0.000 2.586 278 A HA 0.682 4.997 4.320 -0.008 0.000 0.291 278 A C -0.773 176.916 177.584 0.175 0.000 1.062 278 A CA 0.108 52.175 52.037 0.049 0.000 0.666 278 A CB 0.744 19.827 19.000 0.138 0.000 1.281 278 A HN 0.150 nan 8.150 nan 0.000 0.421 279 S N -1.407 114.392 115.700 0.166 0.000 2.724 279 S HA 0.744 5.209 4.470 -0.008 0.000 0.278 279 S C -1.946 172.736 174.600 0.137 0.000 1.190 279 S CA 0.044 58.358 58.200 0.189 0.000 0.860 279 S CB 1.423 64.688 63.200 0.108 0.000 1.206 279 S HN 1.619 nan 8.310 nan 0.000 0.507 280 V N 2.263 122.253 119.914 0.127 0.000 2.577 280 V HA 0.789 4.904 4.120 -0.008 0.000 0.303 280 V C -0.476 175.668 176.094 0.084 0.000 1.042 280 V CA -0.426 61.932 62.300 0.096 0.000 0.872 280 V CB 0.982 32.860 31.823 0.092 0.000 0.998 280 V HN 0.958 nan 8.190 nan 0.000 0.423 281 V N 2.656 122.611 119.914 0.068 0.000 3.159 281 V HA 0.704 4.820 4.120 -0.008 0.000 0.308 281 V C -0.717 175.419 176.094 0.071 0.000 1.190 281 V CA -0.926 61.408 62.300 0.057 0.000 1.037 281 V CB 2.319 34.161 31.823 0.032 0.000 1.060 281 V HN 0.638 nan 8.190 nan 0.000 0.437 282 I N 1.586 122.199 120.570 0.071 0.000 2.488 282 I HA 0.333 4.499 4.170 -0.008 0.000 0.299 282 I C 0.137 176.294 176.117 0.067 0.000 0.984 282 I CA -0.289 61.067 61.300 0.094 0.000 1.250 282 I CB 1.411 39.472 38.000 0.102 0.000 1.389 282 I HN 0.809 nan 8.210 nan 0.000 0.488 283 D N 5.238 125.692 120.400 0.090 0.000 2.401 283 D HA -0.026 4.610 4.640 -0.008 0.000 0.254 283 D C 0.643 176.963 176.300 0.033 0.000 1.192 283 D CA -0.097 53.949 54.000 0.075 0.000 0.885 283 D CB 1.220 42.085 40.800 0.109 0.000 1.147 283 D HN 0.462 nan 8.370 nan 0.000 0.478 284 Q N 2.547 122.369 119.800 0.037 0.000 2.083 284 Q HA -0.159 4.177 4.340 -0.008 0.000 0.198 284 Q C 1.763 177.778 176.000 0.025 0.000 0.969 284 Q CA 0.975 56.787 55.803 0.014 0.000 0.838 284 Q CB -0.376 28.385 28.738 0.038 0.000 0.900 284 Q HN 0.710 nan 8.270 nan 0.000 0.436 285 H N 1.079 120.138 119.070 -0.018 0.000 2.353 285 H HA -0.119 4.432 4.556 -0.008 0.000 0.300 285 H C 0.872 176.188 175.328 -0.019 0.000 1.090 285 H CA 1.406 57.444 56.048 -0.016 0.000 1.327 285 H CB 0.541 30.301 29.762 -0.003 0.000 1.383 285 H HN 0.162 nan 8.280 nan 0.000 0.508 286 D N 0.660 121.081 120.400 0.035 0.000 2.144 286 D HA -0.127 4.508 4.640 -0.008 0.000 0.199 286 D C 2.581 178.796 176.300 -0.142 0.000 0.984 286 D CA 0.540 54.552 54.000 0.019 0.000 0.834 286 D CB -0.282 40.624 40.800 0.176 0.000 0.955 286 D HN 0.389 nan 8.370 nan 0.000 0.465 287 L N 0.442 121.484 121.223 -0.302 0.000 2.046 287 L HA -0.093 4.242 4.340 -0.008 0.000 0.208 287 L C 2.596 179.315 176.870 -0.252 0.000 1.077 287 L CA 1.500 56.059 54.840 -0.467 0.000 0.747 287 L CB -0.762 41.060 42.059 -0.394 0.000 0.896 287 L HN 0.091 nan 8.230 nan 0.000 0.432 288 G N -0.469 108.215 108.800 -0.193 0.000 2.421 288 G HA2 -0.190 3.766 3.960 -0.008 0.000 0.216 288 G HA3 -0.190 3.766 3.960 -0.008 0.000 0.216 288 G C 1.593 176.387 174.900 -0.176 0.000 1.171 288 G CA 0.887 45.890 45.100 -0.162 0.000 0.775 288 G HN 0.183 nan 8.290 nan 0.000 0.543 289 V N 1.606 121.374 119.914 -0.243 0.000 2.343 289 V HA -0.146 3.970 4.120 -0.008 0.000 0.247 289 V C 3.321 179.379 176.094 -0.060 0.000 1.051 289 V CA 2.027 64.226 62.300 -0.168 0.000 1.036 289 V CB -0.845 30.878 31.823 -0.167 0.000 0.654 289 V HN 0.479 nan 8.190 nan 0.000 0.451 290 A N -0.339 122.468 122.820 -0.021 0.000 1.933 290 A HA -0.209 4.106 4.320 -0.008 0.000 0.218 290 A C 2.398 179.994 177.584 0.019 0.000 1.175 290 A CA 2.390 54.462 52.037 0.058 0.000 0.628 290 A CB -0.915 18.203 19.000 0.197 0.000 0.814 290 A HN 0.503 nan 8.150 nan 0.000 0.444 291 T N -0.151 114.387 114.554 -0.027 0.000 2.708 291 T HA -0.064 4.281 4.350 -0.008 0.000 0.266 291 T C 1.993 176.678 174.700 -0.026 0.000 1.037 291 T CA 1.505 63.591 62.100 -0.023 0.000 1.146 291 T CB -0.694 68.155 68.868 -0.031 0.000 0.865 291 T HN 0.589 nan 8.240 nan 0.000 0.435 292 G N 2.342 111.117 108.800 -0.042 0.000 2.442 292 G HA2 -0.157 3.798 3.960 -0.008 0.000 0.219 292 G HA3 -0.157 3.798 3.960 -0.008 0.000 0.219 292 G C 0.867 175.737 174.900 -0.050 0.000 1.141 292 G CA 0.655 45.723 45.100 -0.053 0.000 0.763 292 G HN 0.326 nan 8.290 nan 0.000 0.554 296 V N 1.873 121.662 119.914 -0.208 0.000 2.343 296 V HA -0.298 3.817 4.120 -0.008 0.000 0.247 296 V C 2.318 178.336 176.094 -0.128 0.000 1.051 296 V CA 2.800 64.917 62.300 -0.305 0.000 1.036 296 V CB -0.548 31.136 31.823 -0.231 0.000 0.654 296 V HN 0.526 nan 8.190 nan 0.000 0.451 297 Q N 0.100 119.863 119.800 -0.062 0.000 1.967 297 Q HA -0.212 4.123 4.340 -0.008 0.000 0.202 297 Q C 2.323 178.314 176.000 -0.016 0.000 0.985 297 Q CA 2.642 58.433 55.803 -0.019 0.000 0.839 297 Q CB -0.581 28.152 28.738 -0.009 0.000 0.906 297 Q HN 0.389 nan 8.270 nan 0.000 0.423 298 V N 1.074 120.975 119.914 -0.021 0.000 2.660 298 V HA -0.245 3.871 4.120 -0.008 0.000 0.257 298 V C 2.106 178.194 176.094 -0.010 0.000 1.088 298 V CA 1.612 63.905 62.300 -0.012 0.000 1.106 298 V CB -0.475 31.340 31.823 -0.014 0.000 0.686 298 V HN 0.486 nan 8.190 nan 0.000 0.481 299 L N -0.481 120.729 121.223 -0.022 0.000 2.127 299 L HA -0.130 4.205 4.340 -0.008 0.000 0.211 299 L C 2.325 179.203 176.870 0.012 0.000 1.089 299 L CA 1.401 56.234 54.840 -0.012 0.000 0.757 299 L CB -0.563 41.473 42.059 -0.039 0.000 0.899 299 L HN 0.276 nan 8.230 nan 0.000 0.434 300 K N 0.101 120.510 120.400 0.014 0.000 2.487 300 K HA 0.126 4.441 4.320 -0.008 0.000 0.192 300 K C 1.239 177.850 176.600 0.019 0.000 1.027 300 K CA 0.642 56.944 56.287 0.026 0.000 1.054 300 K CB -0.301 32.215 32.500 0.028 0.000 0.824 300 K HN 0.357 nan 8.250 nan 0.000 0.510 301 G N 0.068 108.876 108.800 0.013 0.000 2.157 301 G HA2 -0.280 3.676 3.960 -0.008 0.000 0.248 301 G HA3 -0.280 3.676 3.960 -0.008 0.000 0.248 301 G C 0.330 175.234 174.900 0.008 0.000 0.979 301 G CA 0.165 45.271 45.100 0.010 0.000 0.650 301 G HN 0.524 nan 8.290 nan 0.000 0.529 302 A N -0.332 122.492 122.820 0.007 0.000 2.483 302 A HA 0.721 5.037 4.320 -0.008 0.000 0.238 302 A C 0.632 178.219 177.584 0.005 0.000 1.070 302 A CA 1.468 53.509 52.037 0.006 0.000 0.770 302 A CB 0.301 19.305 19.000 0.006 0.000 1.008 302 A HN 1.883 nan 8.150 nan 0.000 0.497 303 K N 3.152 123.555 120.400 0.005 0.000 2.206 303 K HA 0.605 4.921 4.320 -0.008 0.000 0.264 303 K C -2.610 173.993 176.600 0.005 0.000 0.967 303 K CA -1.704 54.586 56.287 0.004 0.000 0.844 303 K CB 0.823 33.326 32.500 0.004 0.000 1.099 303 K HN 0.488 nan 8.250 nan 0.000 0.441 304 P HA -0.147 nan 4.420 nan 0.000 0.217 304 P C 1.491 178.794 177.300 0.005 0.000 1.150 304 P CA 1.928 65.030 63.100 0.004 0.000 0.832 304 P CB 0.334 32.036 31.700 0.003 0.000 0.787 305 A N -0.155 122.668 122.820 0.004 0.000 1.933 305 A HA -0.190 4.125 4.320 -0.008 0.000 0.218 305 A C 1.659 179.245 177.584 0.005 0.000 1.175 305 A CA 1.980 54.020 52.037 0.004 0.000 0.628 305 A CB -1.111 17.891 19.000 0.003 0.000 0.814 305 A HN 0.126 nan 8.150 nan 0.000 0.444 306 D N -0.837 119.566 120.400 0.005 0.000 2.349 306 D HA 0.078 4.713 4.640 -0.008 0.000 0.214 306 D C -0.208 176.096 176.300 0.006 0.000 1.063 306 D CA 0.499 54.502 54.000 0.005 0.000 0.847 306 D CB 0.119 40.922 40.800 0.005 0.000 0.933 306 D HN 0.221 nan 8.370 nan 0.000 0.513 307 T N 3.276 117.834 114.554 0.007 0.000 2.762 307 T HA 0.312 4.657 4.350 -0.008 0.000 0.303 307 T C -2.509 172.199 174.700 0.012 0.000 0.977 307 T CA -1.530 60.575 62.100 0.009 0.000 0.961 307 T CB 1.795 70.669 68.868 0.010 0.000 0.944 307 T HN -0.133 nan 8.240 nan 0.000 0.481 308 P HA 0.056 nan 4.420 nan 0.000 0.267 308 P C -0.115 177.198 177.300 0.022 0.000 1.200 308 P CA -0.406 62.703 63.100 0.014 0.000 0.772 308 P CB 0.401 32.107 31.700 0.011 0.000 0.855 309 V N 3.176 123.106 119.914 0.027 0.000 2.599 309 V HA -0.048 4.067 4.120 -0.008 0.000 0.300 309 V C 1.073 177.198 176.094 0.052 0.000 1.034 309 V CA 0.304 62.628 62.300 0.040 0.000 1.115 309 V CB -0.287 31.560 31.823 0.041 0.000 0.934 309 V HN 0.560 nan 8.190 nan 0.000 0.485 310 N N 5.019 123.765 118.700 0.077 0.000 2.415 310 N HA 0.130 4.866 4.740 -0.008 0.000 0.250 310 N C -0.706 174.909 175.510 0.175 0.000 1.127 310 N CA -0.064 53.053 53.050 0.110 0.000 0.945 310 N CB 0.874 39.449 38.487 0.147 0.000 1.196 310 N HN 0.407 nan 8.380 nan 0.000 0.499 311 V N 5.171 125.159 119.914 0.123 0.000 2.461 311 V HA 0.306 4.422 4.120 -0.008 0.000 0.275 311 V C 0.176 176.379 176.094 0.181 0.000 1.047 311 V CA -0.439 61.953 62.300 0.154 0.000 0.955 311 V CB -0.079 31.787 31.823 0.073 0.000 0.988 311 V HN 0.415 nan 8.190 nan 0.000 0.471 312 F N 3.400 123.380 119.950 0.051 0.000 2.405 312 F HA 0.363 4.885 4.527 -0.008 0.000 0.355 312 F C 1.013 176.863 175.800 0.084 0.000 1.121 312 F CA -0.184 57.849 58.000 0.055 0.000 1.112 312 F CB 1.818 40.850 39.000 0.054 0.000 1.126 312 F HN 0.561 nan 8.300 nan 0.000 0.481 313 S N -0.307 115.485 115.700 0.153 0.000 2.941 313 S HA 0.121 4.586 4.470 -0.008 0.000 0.251 313 S C 0.094 174.758 174.600 0.107 0.000 1.029 313 S CA -0.590 57.691 58.200 0.135 0.000 1.062 313 S CB -0.612 62.603 63.200 0.026 0.000 0.977 313 S HN 0.559 nan 8.310 nan 0.000 0.552 314 T N -0.523 114.105 114.554 0.124 0.000 2.788 314 T HA 0.698 5.043 4.350 -0.008 0.000 0.287 314 T C 0.415 175.184 174.700 0.115 0.000 1.007 314 T CA -0.253 61.908 62.100 0.102 0.000 1.005 314 T CB 1.202 70.140 68.868 0.117 0.000 1.012 314 T HN 0.822 nan 8.240 nan 0.000 0.530 315 G N 0.563 109.416 108.800 0.088 0.000 2.193 315 G HA2 0.471 4.427 3.960 -0.008 0.000 0.305 315 G HA3 0.471 4.427 3.960 -0.008 0.000 0.305 315 G C -1.349 173.589 174.900 0.062 0.000 1.427 315 G CA -0.949 44.199 45.100 0.080 0.000 1.137 315 G HN 0.683 nan 8.290 nan 0.000 0.576 316 K N 1.152 121.589 120.400 0.062 0.000 2.316 316 K HA 0.673 4.989 4.320 -0.008 0.000 0.251 316 K C 0.493 177.125 176.600 0.054 0.000 0.934 316 K CA -0.802 55.516 56.287 0.052 0.000 0.802 316 K CB 2.275 34.804 32.500 0.048 0.000 1.171 316 K HN 0.674 nan 8.250 nan 0.000 0.426 317 S N 0.352 116.082 115.700 0.051 0.000 2.585 317 S HA 0.301 4.766 4.470 -0.008 0.000 0.273 317 S C -0.130 174.501 174.600 0.052 0.000 1.339 317 S CA -0.772 57.464 58.200 0.060 0.000 1.028 317 S CB 1.285 64.521 63.200 0.061 0.000 0.906 317 S HN 0.363 nan 8.310 nan 0.000 0.528 318 V N 3.546 123.493 119.914 0.056 0.000 2.623 318 V HA 0.633 4.749 4.120 -0.008 0.000 0.304 318 V C -1.300 174.820 176.094 0.044 0.000 1.054 318 V CA -0.906 61.418 62.300 0.041 0.000 0.882 318 V CB 1.257 33.096 31.823 0.027 0.000 1.002 318 V HN 0.987 nan 8.190 nan 0.000 0.424 319 I N 5.957 126.547 120.570 0.034 0.000 2.498 319 I HA 0.444 4.609 4.170 -0.008 0.000 0.290 319 I C -0.459 175.667 176.117 0.015 0.000 1.032 319 I CA -0.668 60.650 61.300 0.030 0.000 1.073 319 I CB 2.071 40.095 38.000 0.039 0.000 1.251 319 I HN 0.554 nan 8.210 nan 0.000 0.426 320 N N 5.484 124.186 118.700 0.003 0.000 2.439 320 N HA 0.044 4.779 4.740 -0.008 0.000 0.243 320 N C 0.661 176.172 175.510 0.001 0.000 1.088 320 N CA 0.052 53.103 53.050 0.001 0.000 0.940 320 N CB 1.075 39.560 38.487 -0.003 0.000 1.180 320 N HN 0.492 nan 8.380 nan 0.000 0.505 321 K N 4.219 124.623 120.400 0.006 0.000 2.097 321 K HA -0.099 4.217 4.320 -0.008 0.000 0.206 321 K C 1.669 178.271 176.600 0.003 0.000 1.049 321 K CA 1.459 57.750 56.287 0.006 0.000 0.933 321 K CB -0.009 32.496 32.500 0.008 0.000 0.717 321 K HN 0.545 nan 8.250 nan 0.000 0.442 322 K N 0.162 120.564 120.400 0.002 0.000 2.026 322 K HA -0.118 4.198 4.320 -0.008 0.000 0.208 322 K C 1.842 178.441 176.600 -0.002 0.000 1.048 322 K CA 1.514 57.801 56.287 0.001 0.000 0.929 322 K CB -0.106 32.395 32.500 0.002 0.000 0.713 322 K HN 0.079 nan 8.250 nan 0.000 0.439 323 I N 1.539 122.106 120.570 -0.005 0.000 2.226 323 I HA -0.198 3.967 4.170 -0.008 0.000 0.245 323 I C 2.610 178.718 176.117 -0.015 0.000 1.100 323 I CA 1.389 62.682 61.300 -0.012 0.000 1.374 323 I CB -1.549 36.441 38.000 -0.017 0.000 1.057 323 I HN 0.264 nan 8.210 nan 0.000 0.413 324 A N 0.442 123.255 122.820 -0.013 0.000 1.883 324 A HA -0.265 4.050 4.320 -0.008 0.000 0.217 324 A C 2.272 179.856 177.584 -0.000 0.000 1.186 324 A CA 1.745 53.778 52.037 -0.007 0.000 0.624 324 A CB -0.748 18.254 19.000 0.003 0.000 0.822 324 A HN 0.513 nan 8.150 nan 0.000 0.444 325 Q N -0.753 119.048 119.800 0.001 0.000 2.084 325 Q HA -0.194 4.142 4.340 -0.008 0.000 0.202 325 Q C 2.013 178.013 176.000 0.001 0.000 0.978 325 Q CA 1.581 57.385 55.803 0.003 0.000 0.844 325 Q CB -0.197 28.544 28.738 0.003 0.000 0.898 325 Q HN 0.780 nan 8.270 nan 0.000 0.426 326 E N 0.495 120.693 120.200 -0.002 0.000 2.110 326 E HA -0.145 4.200 4.350 -0.008 0.000 0.193 326 E C 1.687 178.285 176.600 -0.004 0.000 0.988 326 E CA 0.752 57.150 56.400 -0.004 0.000 0.804 326 E CB 0.019 29.715 29.700 -0.007 0.000 0.745 326 E HN 0.330 nan 8.360 nan 0.000 0.458 327 L N -0.301 120.919 121.223 -0.005 0.000 2.599 327 L HA 0.120 4.456 4.340 -0.008 0.000 0.230 327 L C 1.227 178.099 176.870 0.005 0.000 1.141 327 L CA 0.259 55.097 54.840 -0.003 0.000 0.877 327 L CB -0.099 41.955 42.059 -0.009 0.000 1.009 327 L HN 0.260 nan 8.230 nan 0.000 0.447 328 G N 1.395 110.198 108.800 0.006 0.000 2.198 328 G HA2 -0.297 3.659 3.960 -0.008 0.000 0.260 328 G HA3 -0.297 3.659 3.960 -0.008 0.000 0.260 328 G C 0.094 175.003 174.900 0.016 0.000 1.025 328 G CA -0.043 45.063 45.100 0.010 0.000 0.769 328 G HN 0.348 nan 8.290 nan 0.000 0.507 329 I N 2.282 122.862 120.570 0.016 0.000 2.306 329 I HA 0.282 4.448 4.170 -0.008 0.000 0.288 329 I C 1.175 177.307 176.117 0.026 0.000 1.036 329 I CA -0.282 61.034 61.300 0.026 0.000 1.221 329 I CB 1.080 39.097 38.000 0.028 0.000 1.385 329 I HN 0.277 nan 8.210 nan 0.000 0.472 330 T N 4.216 118.786 114.554 0.028 0.000 2.899 330 T HA 0.517 4.863 4.350 -0.008 0.000 0.295 330 T C -0.050 174.670 174.700 0.033 0.000 1.033 330 T CA -0.542 61.573 62.100 0.026 0.000 1.084 330 T CB 1.218 70.100 68.868 0.023 0.000 0.979 330 T HN 0.292 nan 8.240 nan 0.000 0.532 331 I N 3.348 123.936 120.570 0.030 0.000 2.297 331 I HA 0.296 4.461 4.170 -0.008 0.000 0.291 331 I C -2.073 174.062 176.117 0.030 0.000 1.033 331 I CA -2.429 58.892 61.300 0.035 0.000 1.253 331 I CB 0.875 38.894 38.000 0.032 0.000 1.396 331 I HN 0.460 nan 8.210 nan 0.000 0.476 332 P HA 0.032 nan 4.420 nan 0.000 0.269 332 P C 0.616 177.930 177.300 0.022 0.000 1.215 332 P CA -0.341 62.775 63.100 0.026 0.000 0.780 332 P CB 0.544 32.260 31.700 0.027 0.000 0.898 333 E N 0.702 120.912 120.200 0.018 0.000 2.118 333 E HA -0.244 4.101 4.350 -0.008 0.000 0.195 333 E C 1.582 178.191 176.600 0.015 0.000 0.992 333 E CA 1.747 58.156 56.400 0.015 0.000 0.804 333 E CB -0.683 29.024 29.700 0.012 0.000 0.741 333 E HN 0.415 nan 8.360 nan 0.000 0.458 334 S N 0.823 116.532 115.700 0.015 0.000 2.383 334 S HA -0.151 4.315 4.470 -0.008 0.000 0.229 334 S C 2.128 176.738 174.600 0.017 0.000 1.030 334 S CA 1.287 59.495 58.200 0.013 0.000 1.002 334 S CB -0.575 62.632 63.200 0.011 0.000 0.829 334 S HN 0.219 nan 8.310 nan 0.000 0.467 335 V N 1.885 121.812 119.914 0.023 0.000 2.407 335 V HA 0.021 4.136 4.120 -0.008 0.000 0.245 335 V C 2.545 178.655 176.094 0.026 0.000 1.041 335 V CA 1.451 63.768 62.300 0.029 0.000 1.040 335 V CB -0.802 31.045 31.823 0.040 0.000 0.671 335 V HN 0.461 nan 8.190 nan 0.000 0.455 336 L N -0.339 120.898 121.223 0.024 0.000 2.131 336 L HA -0.188 4.147 4.340 -0.008 0.000 0.210 336 L C 2.509 179.389 176.870 0.017 0.000 1.092 336 L CA 1.574 56.426 54.840 0.021 0.000 0.759 336 L CB -0.628 41.442 42.059 0.018 0.000 0.903 336 L HN 0.295 nan 8.230 nan 0.000 0.435 337 K N 0.196 120.606 120.400 0.015 0.000 2.148 337 K HA -0.141 4.174 4.320 -0.008 0.000 0.204 337 K C 1.960 178.568 176.600 0.013 0.000 1.050 337 K CA 1.548 57.843 56.287 0.013 0.000 0.942 337 K CB -0.072 32.434 32.500 0.010 0.000 0.724 337 K HN 0.434 nan 8.250 nan 0.000 0.446 338 E N 0.633 120.843 120.200 0.016 0.000 2.498 338 E HA 0.312 4.657 4.350 -0.008 0.000 0.203 338 E C 0.273 176.886 176.600 0.022 0.000 1.013 338 E CA 0.208 56.618 56.400 0.017 0.000 0.927 338 E CB 0.328 30.037 29.700 0.015 0.000 1.012 338 E HN 0.352 nan 8.360 nan 0.000 0.482 339 A N 0.547 123.381 122.820 0.023 0.000 2.548 339 A HA 0.500 4.815 4.320 -0.008 0.000 0.247 339 A C 1.778 179.379 177.584 0.027 0.000 1.067 339 A CA 0.370 52.423 52.037 0.028 0.000 0.757 339 A CB 0.148 19.164 19.000 0.027 0.000 0.996 339 A HN 0.514 nan 8.150 nan 0.000 0.504 340 G N 1.053 109.872 108.800 0.031 0.000 2.394 340 G HA2 0.384 4.339 3.960 -0.008 0.000 0.214 340 G HA3 0.384 4.339 3.960 -0.008 0.000 0.214 340 G C 0.624 175.540 174.900 0.027 0.000 1.176 340 G CA 1.580 46.699 45.100 0.031 0.000 0.786 340 G HN 1.634 nan 8.290 nan 0.000 0.533 341 Q N -1.093 118.723 119.800 0.028 0.000 2.386 341 Q HA 0.626 4.962 4.340 -0.008 0.000 0.274 341 Q C -1.672 174.342 176.000 0.023 0.000 1.011 341 Q CA -0.653 55.163 55.803 0.023 0.000 0.867 341 Q CB 1.836 30.586 28.738 0.020 0.000 1.409 341 Q HN 0.453 nan 8.270 nan 0.000 0.395 342 V N 3.858 123.784 119.914 0.019 0.000 2.334 342 V HA 0.730 4.845 4.120 -0.008 0.000 0.281 342 V C 0.264 176.366 176.094 0.013 0.000 1.016 342 V CA -0.212 62.099 62.300 0.018 0.000 0.832 342 V CB 0.389 32.222 31.823 0.017 0.000 0.999 342 V HN 0.982 nan 8.190 nan 0.000 0.439 343 I N 0.000 120.577 120.570 0.012 0.000 2.984 343 I HA 0.000 4.165 4.170 -0.008 0.000 0.288 343 I CA 0.000 61.305 61.300 0.009 0.000 1.566 343 I CB 0.000 38.005 38.000 0.007 0.000 1.214 343 I HN 0.000 nan 8.210 nan 0.000 0.494