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 3pg8_1_A DATA FIRST_RESID 67 DATA SEQUENCE GSFTLVSREF HPEDTVIDLG DVKIGNGYFT IIAGPXSVEG REMLMETAHF DATA SEQUENCE LSELGVKVLR GGAYKPRXXX XXXXGLGEKG LEYLREAADK YGMYVVTEAL DATA SEQUENCE GEDDLPKVAE YADIIQIGAR NAQNFRLLSK AGSYNKPVLL KRGFMNTIEE DATA SEQUENCE FLLSAEYIAN SGNTKIILCE RGIRTFEKAT RNTLDISAVP IIRKESHLPI DATA SEQUENCE LVDPSHSGGR RDLVIPLSRA AIAVGAHGII VEVHPEPEKA LSDGKQSLDF DATA SEQUENCE ELFKELVQEM KKLADALGVK VN 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 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 67 G C 0.000 174.807 174.900 -0.154 0.000 0.946 67 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 68 S N -0.211 115.242 115.700 -0.411 0.000 2.524 68 S HA 0.197 4.656 4.470 -0.018 0.000 0.216 68 S C 0.433 174.810 174.600 -0.372 0.000 0.987 68 S CA 0.481 58.380 58.200 -0.503 0.000 0.909 68 S CB -0.142 62.598 63.200 -0.767 0.000 0.781 68 S HN 0.422 nan 8.310 nan 0.000 0.521 69 F N 1.104 121.085 119.950 0.053 0.000 2.881 69 F HA 0.296 4.813 4.527 -0.017 0.000 0.343 69 F C 1.808 177.660 175.800 0.086 0.000 1.233 69 F CA -1.037 56.990 58.000 0.045 0.000 1.262 69 F CB -1.064 37.945 39.000 0.015 0.000 0.980 69 F HN 0.052 nan 8.300 nan 0.000 0.506 70 T N -0.656 114.038 114.554 0.232 0.000 2.685 70 T HA -0.218 4.121 4.350 -0.018 0.000 0.268 70 T C 1.893 176.770 174.700 0.295 0.000 1.034 70 T CA 1.885 64.161 62.100 0.293 0.000 1.149 70 T CB -0.168 68.833 68.868 0.221 0.000 0.860 70 T HN 0.432 nan 8.240 nan 0.000 0.449 71 L N 0.971 122.321 121.223 0.211 0.000 2.179 71 L HA 0.117 4.446 4.340 -0.018 0.000 0.208 71 L C 2.794 179.811 176.870 0.245 0.000 1.096 71 L CA 1.132 56.089 54.840 0.194 0.000 0.779 71 L CB -0.256 41.872 42.059 0.115 0.000 0.922 71 L HN 0.403 nan 8.230 nan 0.000 0.443 72 V N -5.210 114.793 119.914 0.147 0.000 3.650 72 V HA 0.146 4.255 4.120 -0.018 0.000 0.271 72 V C 1.111 177.135 176.094 -0.117 0.000 1.281 72 V CA -0.206 62.041 62.300 -0.087 0.000 1.120 72 V CB 0.290 31.991 31.823 -0.203 0.000 0.856 72 V HN 0.215 nan 8.190 nan 0.000 0.443 73 S N 0.525 116.312 115.700 0.144 0.000 2.601 73 S HA 0.351 4.810 4.470 -0.018 0.000 0.271 73 S C 1.131 175.886 174.600 0.258 0.000 1.305 73 S CA -0.445 57.848 58.200 0.155 0.000 1.022 73 S CB 1.120 64.436 63.200 0.193 0.000 0.940 73 S HN 0.521 nan 8.310 nan 0.000 0.525 74 R N 1.415 122.023 120.500 0.179 0.000 2.235 74 R HA -0.054 4.275 4.340 -0.018 0.000 0.213 74 R C 2.041 178.386 176.300 0.076 0.000 1.059 74 R CA 0.997 57.209 56.100 0.187 0.000 0.997 74 R CB -0.239 30.133 30.300 0.120 0.000 0.884 74 R HN 0.843 nan 8.270 nan 0.000 0.462 75 E N 0.393 120.574 120.200 -0.032 0.000 2.086 75 E HA -0.218 4.122 4.350 -0.018 0.000 0.200 75 E C 0.355 176.713 176.600 -0.404 0.000 1.012 75 E CA 1.526 57.746 56.400 -0.300 0.000 0.812 75 E CB 0.039 29.427 29.700 -0.520 0.000 0.743 75 E HN 0.254 nan 8.360 nan 0.000 0.453 76 F N -1.838 118.175 119.950 0.105 0.000 2.661 76 F HA 0.232 4.749 4.527 -0.018 0.000 0.306 76 F C 0.573 176.420 175.800 0.079 0.000 1.094 76 F CA -0.087 57.958 58.000 0.073 0.000 1.254 76 F CB 0.980 40.019 39.000 0.066 0.000 1.040 76 F HN 0.062 nan 8.300 nan 0.000 0.562 77 H N 1.259 120.382 119.070 0.088 0.000 2.562 77 H HA 0.241 4.787 4.556 -0.018 0.000 0.230 77 H C -2.272 173.024 175.328 -0.052 0.000 1.415 77 H CA -1.671 54.336 56.048 -0.069 0.000 1.454 77 H CB 1.247 30.808 29.762 -0.335 0.000 1.716 77 H HN -0.095 nan 8.280 nan 0.000 0.538 78 P HA -0.091 nan 4.420 nan 0.000 0.218 78 P C 0.438 177.799 177.300 0.101 0.000 1.149 78 P CA 0.528 63.674 63.100 0.076 0.000 0.817 78 P CB 0.541 32.252 31.700 0.018 0.000 0.785 79 E N 1.287 121.505 120.200 0.030 0.000 2.383 79 E HA 0.061 4.400 4.350 -0.018 0.000 0.264 79 E C 0.078 176.803 176.600 0.208 0.000 1.050 79 E CA -0.402 56.031 56.400 0.054 0.000 0.896 79 E CB -0.235 29.431 29.700 -0.057 0.000 0.982 79 E HN 0.268 nan 8.360 nan 0.000 0.424 80 D N 1.478 121.973 120.400 0.159 0.000 2.443 80 D HA 0.050 4.679 4.640 -0.018 0.000 0.239 80 D C 0.014 176.421 176.300 0.179 0.000 1.136 80 D CA 0.380 54.479 54.000 0.164 0.000 0.879 80 D CB 0.659 41.514 40.800 0.091 0.000 1.195 80 D HN 0.255 nan 8.370 nan 0.000 0.443 81 T N 1.438 116.095 114.554 0.172 0.000 2.814 81 T HA 0.282 4.621 4.350 -0.018 0.000 0.297 81 T C 0.150 174.863 174.700 0.022 0.000 0.956 81 T CA -0.417 61.753 62.100 0.115 0.000 1.123 81 T CB 0.702 69.647 68.868 0.129 0.000 0.902 81 T HN 0.016 nan 8.240 nan 0.000 0.528 82 V N 5.659 125.590 119.914 0.028 0.000 2.407 82 V HA 0.340 4.450 4.120 -0.018 0.000 0.291 82 V C -0.057 176.022 176.094 -0.025 0.000 1.018 82 V CA -1.040 61.260 62.300 0.001 0.000 0.842 82 V CB 1.470 33.328 31.823 0.057 0.000 0.996 82 V HN 0.724 nan 8.190 nan 0.000 0.426 83 I N 3.679 124.212 120.570 -0.062 0.000 2.379 83 I HA 0.247 4.406 4.170 -0.018 0.000 0.290 83 I C 0.139 176.183 176.117 -0.121 0.000 1.063 83 I CA 0.128 61.379 61.300 -0.082 0.000 1.351 83 I CB 0.669 38.612 38.000 -0.095 0.000 1.410 83 I HN 0.617 nan 8.210 nan 0.000 0.505 84 D N 7.023 127.357 120.400 -0.109 0.000 2.412 84 D HA 0.265 4.894 4.640 -0.018 0.000 0.224 84 D C 0.753 176.947 176.300 -0.175 0.000 1.093 84 D CA -0.316 53.603 54.000 -0.136 0.000 0.850 84 D CB 1.019 41.770 40.800 -0.082 0.000 1.046 84 D HN 0.420 nan 8.370 nan 0.000 0.507 85 L N 2.858 123.906 121.223 -0.292 0.000 2.492 85 L HA 0.275 4.604 4.340 -0.018 0.000 0.223 85 L C 1.719 178.412 176.870 -0.295 0.000 1.132 85 L CA 0.526 55.081 54.840 -0.474 0.000 0.850 85 L CB -0.177 41.244 42.059 -1.064 0.000 0.966 85 L HN 0.739 nan 8.230 nan 0.000 0.454 86 G N -0.187 108.535 108.800 -0.131 0.000 2.163 86 G HA2 -0.234 3.716 3.960 -0.018 0.000 0.207 86 G HA3 -0.234 3.716 3.960 -0.018 0.000 0.207 86 G C 0.273 175.204 174.900 0.051 0.000 2.263 86 G CA 0.035 45.149 45.100 0.024 0.000 1.616 86 G HN 0.166 nan 8.290 nan 0.000 0.521 87 D N 0.768 121.276 120.400 0.181 0.000 2.339 87 D HA 0.432 5.061 4.640 -0.018 0.000 0.217 87 D C 0.343 176.696 176.300 0.088 0.000 1.050 87 D CA 0.960 55.045 54.000 0.143 0.000 0.856 87 D CB 1.707 42.611 40.800 0.174 0.000 0.922 87 D HN 0.568 nan 8.370 nan 0.000 0.518 88 V N 0.002 119.910 119.914 -0.009 0.000 2.888 88 V HA 0.398 4.507 4.120 -0.018 0.000 0.309 88 V C -1.596 174.337 176.094 -0.270 0.000 1.114 88 V CA -0.768 61.455 62.300 -0.129 0.000 0.940 88 V CB 2.457 34.248 31.823 -0.055 0.000 1.021 88 V HN -0.244 nan 8.190 nan 0.000 0.426 89 K N 6.482 126.629 120.400 -0.422 0.000 2.292 89 K HA 0.660 4.969 4.320 -0.018 0.000 0.257 89 K C -1.246 175.134 176.600 -0.367 0.000 0.940 89 K CA -0.501 55.509 56.287 -0.463 0.000 0.811 89 K CB 2.329 34.424 32.500 -0.675 0.000 1.120 89 K HN 0.621 nan 8.250 nan 0.000 0.428 90 I N 2.429 122.885 120.570 -0.190 0.000 2.355 90 I HA 0.529 4.689 4.170 -0.018 0.000 0.288 90 I C 0.436 176.512 176.117 -0.070 0.000 0.999 90 I CA -0.122 61.120 61.300 -0.096 0.000 1.163 90 I CB 1.539 39.481 38.000 -0.097 0.000 1.316 90 I HN 0.883 nan 8.210 nan 0.000 0.454 91 G N 4.750 113.534 108.800 -0.026 0.000 2.325 91 G HA2 -0.129 3.821 3.960 -0.018 0.000 0.285 91 G HA3 -0.129 3.821 3.960 -0.018 0.000 0.285 91 G C -0.980 173.893 174.900 -0.045 0.000 1.303 91 G CA -1.133 43.800 45.100 -0.278 0.000 0.970 91 G HN 0.671 nan 8.290 nan 0.000 0.490 92 N N 0.778 119.392 118.700 -0.142 0.000 2.236 92 N HA 0.373 5.102 4.740 -0.018 0.000 0.274 92 N C 1.499 177.062 175.510 0.088 0.000 1.339 92 N CA 3.018 56.145 53.050 0.128 0.000 0.845 92 N CB 0.146 38.696 38.487 0.105 0.000 1.091 92 N HN 2.261 nan 8.380 nan 0.000 0.489 93 G N 1.609 110.452 108.800 0.072 0.000 2.259 93 G HA2 -0.247 3.702 3.960 -0.018 0.000 0.217 93 G HA3 -0.247 3.702 3.960 -0.018 0.000 0.217 93 G C -0.485 174.241 174.900 -0.291 0.000 1.001 93 G CA 0.102 45.091 45.100 -0.184 0.000 0.627 93 G HN 0.556 nan 8.290 nan 0.000 0.501 94 Y N -0.706 119.691 120.300 0.161 0.000 2.567 94 Y HA 0.759 5.298 4.550 -0.018 0.000 0.333 94 Y C -0.283 175.771 175.900 0.256 0.000 1.106 94 Y CA -1.436 56.761 58.100 0.162 0.000 1.157 94 Y CB 1.444 39.961 38.460 0.095 0.000 1.277 94 Y HN 0.146 nan 8.280 nan 0.000 0.490 95 F N 1.082 121.179 119.950 0.245 0.000 2.577 95 F HA 0.466 4.982 4.527 -0.019 0.000 0.344 95 F C -0.857 175.026 175.800 0.138 0.000 1.145 95 F CA -0.592 57.504 58.000 0.159 0.000 0.996 95 F CB 0.922 39.975 39.000 0.089 0.000 1.248 95 F HN 0.363 nan 8.300 nan 0.000 0.447 96 T N 7.331 121.694 114.554 -0.318 0.000 2.744 96 T HA 0.498 4.838 4.350 -0.018 0.000 0.291 96 T C 0.145 174.656 174.700 -0.315 0.000 0.957 96 T CA -0.296 61.684 62.100 -0.200 0.000 1.002 96 T CB 0.755 69.554 68.868 -0.114 0.000 0.919 96 T HN 0.381 nan 8.240 nan 0.000 0.468 97 I N 4.408 124.910 120.570 -0.115 0.000 2.312 97 I HA 0.365 4.524 4.170 -0.018 0.000 0.291 97 I C -0.048 176.096 176.117 0.045 0.000 1.031 97 I CA -0.498 60.790 61.300 -0.019 0.000 1.293 97 I CB 0.684 38.762 38.000 0.130 0.000 1.403 97 I HN 0.446 nan 8.210 nan 0.000 0.484 98 I N 6.207 126.800 120.570 0.038 0.000 2.354 98 I HA 0.657 4.816 4.170 -0.018 0.000 0.292 98 I C 0.109 176.276 176.117 0.084 0.000 0.989 98 I CA -0.233 61.099 61.300 0.053 0.000 1.188 98 I CB 1.625 39.643 38.000 0.030 0.000 1.342 98 I HN 0.642 nan 8.210 nan 0.000 0.457 99 A N 4.456 127.307 122.820 0.051 0.000 2.539 99 A HA 1.008 5.317 4.320 -0.018 0.000 0.296 99 A C -0.400 177.156 177.584 -0.048 0.000 1.073 99 A CA -0.274 51.756 52.037 -0.012 0.000 0.700 99 A CB 2.015 20.921 19.000 -0.157 0.000 1.296 99 A HN 0.960 nan 8.150 nan 0.000 0.405 100 G N 0.195 108.964 108.800 -0.051 0.000 2.356 100 G HA2 0.488 4.437 3.960 -0.018 0.000 0.300 100 G HA3 0.488 4.437 3.960 -0.018 0.000 0.300 100 G C -3.538 171.382 174.900 0.032 0.000 1.331 100 G CA -0.096 44.992 45.100 -0.019 0.000 0.905 100 G HN 0.712 nan 8.290 nan 0.000 0.587 104 V N 3.162 123.122 119.914 0.077 0.000 2.405 104 V HA 0.291 4.400 4.120 -0.018 0.000 0.264 104 V C 1.027 177.178 176.094 0.095 0.000 1.048 104 V CA 0.165 62.517 62.300 0.087 0.000 0.966 104 V CB 0.414 32.300 31.823 0.106 0.000 1.015 104 V HN 1.014 nan 8.190 nan 0.000 0.477 105 E N 3.369 123.615 120.200 0.078 0.000 2.364 105 E HA 0.359 4.699 4.350 -0.018 0.000 0.196 105 E C 0.910 177.556 176.600 0.077 0.000 0.990 105 E CA 0.539 56.984 56.400 0.075 0.000 0.886 105 E CB 0.892 30.634 29.700 0.070 0.000 0.866 105 E HN 0.834 nan 8.360 nan 0.000 0.493 106 G N 0.128 108.965 108.800 0.062 0.000 2.489 106 G HA2 0.130 4.080 3.960 -0.018 0.000 0.291 106 G HA3 0.130 4.080 3.960 -0.018 0.000 0.291 106 G C -0.452 174.349 174.900 -0.165 0.000 1.487 106 G CA -0.714 44.381 45.100 -0.008 0.000 0.795 106 G HN -0.071 nan 8.290 nan 0.000 0.513 107 R N -0.419 119.749 120.500 -0.554 0.000 2.062 107 R HA 0.028 4.358 4.340 -0.018 0.000 0.231 107 R C 2.697 178.842 176.300 -0.257 0.000 1.136 107 R CA 2.660 58.357 56.100 -0.672 0.000 0.948 107 R CB -0.469 29.200 30.300 -1.053 0.000 0.845 107 R HN 0.726 nan 8.270 nan 0.000 0.430 108 E N 1.620 121.704 120.200 -0.194 0.000 2.058 108 E HA -0.238 4.101 4.350 -0.018 0.000 0.194 108 E C 1.745 178.312 176.600 -0.056 0.000 0.997 108 E CA 1.571 57.917 56.400 -0.090 0.000 0.801 108 E CB -0.851 28.806 29.700 -0.072 0.000 0.746 108 E HN 0.471 nan 8.360 nan 0.000 0.450 109 M N -0.269 119.286 119.600 -0.077 0.000 2.149 109 M HA -0.081 4.389 4.480 -0.018 0.000 0.261 109 M C 2.366 178.634 176.300 -0.053 0.000 1.064 109 M CA 1.925 57.174 55.300 -0.086 0.000 1.102 109 M CB -0.357 32.172 32.600 -0.119 0.000 1.369 109 M HN 0.393 nan 8.290 nan 0.000 0.408 110 L N 0.481 121.684 121.223 -0.033 0.000 2.209 110 L HA -0.078 4.251 4.340 -0.018 0.000 0.207 110 L C 2.279 179.175 176.870 0.044 0.000 1.094 110 L CA 1.041 55.887 54.840 0.010 0.000 0.790 110 L CB -0.417 41.665 42.059 0.039 0.000 0.932 110 L HN 0.230 nan 8.230 nan 0.000 0.447 111 M N -0.697 118.932 119.600 0.048 0.000 2.086 111 M HA -0.207 4.263 4.480 -0.018 0.000 0.261 111 M C 2.115 178.483 176.300 0.112 0.000 1.067 111 M CA 1.676 57.048 55.300 0.120 0.000 1.116 111 M CB -0.955 31.707 32.600 0.103 0.000 1.348 111 M HN 0.332 nan 8.290 nan 0.000 0.407 112 E N -0.677 119.583 120.200 0.100 0.000 2.077 112 E HA -0.135 4.204 4.350 -0.018 0.000 0.193 112 E C 1.954 178.644 176.600 0.149 0.000 0.989 112 E CA 1.655 58.141 56.400 0.144 0.000 0.800 112 E CB -0.126 29.654 29.700 0.133 0.000 0.746 112 E HN 0.475 nan 8.360 nan 0.000 0.452 113 T N 0.914 115.554 114.554 0.143 0.000 2.708 113 T HA -0.155 4.184 4.350 -0.018 0.000 0.266 113 T C 2.030 176.704 174.700 -0.043 0.000 1.037 113 T CA 1.286 63.454 62.100 0.113 0.000 1.146 113 T CB -0.249 68.674 68.868 0.091 0.000 0.865 113 T HN 0.252 nan 8.240 nan 0.000 0.435 114 A N 1.350 124.130 122.820 -0.066 0.000 1.902 114 A HA -0.197 4.112 4.320 -0.018 0.000 0.217 114 A C 2.119 179.424 177.584 -0.464 0.000 1.181 114 A CA 2.014 53.957 52.037 -0.157 0.000 0.623 114 A CB -0.956 18.045 19.000 0.002 0.000 0.818 114 A HN 0.563 nan 8.150 nan 0.000 0.443 115 H N -0.732 117.834 119.070 -0.841 0.000 2.289 115 H HA -0.200 4.345 4.556 -0.018 0.000 0.296 115 H C 1.779 176.836 175.328 -0.452 0.000 1.091 115 H CA 2.046 57.471 56.048 -1.038 0.000 1.274 115 H CB -0.872 28.570 29.762 -0.534 0.000 1.364 115 H HN 0.485 nan 8.280 nan 0.000 0.490 116 F N 0.637 120.338 119.950 -0.416 0.000 2.095 116 F HA -0.167 4.352 4.527 -0.013 0.000 0.298 116 F C 2.388 177.964 175.800 -0.373 0.000 1.104 116 F CA 1.517 59.214 58.000 -0.506 0.000 1.232 116 F CB -0.636 37.824 39.000 -0.900 0.000 0.987 116 F HN 0.144 nan 8.300 nan 0.000 0.475 117 L N 0.305 121.265 121.223 -0.438 0.000 2.017 117 L HA -0.239 4.090 4.340 -0.018 0.000 0.208 117 L C 2.854 179.571 176.870 -0.255 0.000 1.073 117 L CA 1.676 56.278 54.840 -0.396 0.000 0.745 117 L CB -1.197 40.724 42.059 -0.231 0.000 0.894 117 L HN 0.387 nan 8.230 nan 0.000 0.432 118 S N -0.826 114.760 115.700 -0.190 0.000 2.399 118 S HA -0.181 4.278 4.470 -0.018 0.000 0.231 118 S C 1.815 176.369 174.600 -0.075 0.000 1.022 118 S CA 1.354 59.504 58.200 -0.083 0.000 0.983 118 S CB -0.352 62.845 63.200 -0.005 0.000 0.803 118 S HN 0.367 nan 8.310 nan 0.000 0.480 119 E N 0.979 121.102 120.200 -0.129 0.000 2.268 119 E HA 0.169 4.508 4.350 -0.018 0.000 0.195 119 E C 1.772 178.283 176.600 -0.148 0.000 0.995 119 E CA 0.884 57.220 56.400 -0.105 0.000 0.836 119 E CB -0.600 29.022 29.700 -0.130 0.000 0.763 119 E HN 0.732 nan 8.360 nan 0.000 0.491 120 L N -0.957 120.129 121.223 -0.229 0.000 2.591 120 L HA 0.272 4.601 4.340 -0.018 0.000 0.228 120 L C 1.860 178.682 176.870 -0.080 0.000 1.133 120 L CA 0.615 55.344 54.840 -0.185 0.000 0.880 120 L CB 0.076 41.978 42.059 -0.262 0.000 1.033 120 L HN 0.498 nan 8.230 nan 0.000 0.450 121 G N -0.082 108.687 108.800 -0.053 0.000 2.157 121 G HA2 -0.241 3.708 3.960 -0.018 0.000 0.239 121 G HA3 -0.241 3.708 3.960 -0.018 0.000 0.239 121 G C 0.244 175.157 174.900 0.022 0.000 0.982 121 G CA -0.020 45.077 45.100 -0.005 0.000 0.650 121 G HN 0.083 nan 8.290 nan 0.000 0.527 122 V N 0.783 120.710 119.914 0.021 0.000 2.555 122 V HA 0.363 4.472 4.120 -0.018 0.000 0.286 122 V C 1.225 177.343 176.094 0.039 0.000 1.044 122 V CA 0.850 63.183 62.300 0.055 0.000 1.026 122 V CB 1.472 33.347 31.823 0.086 0.000 0.981 122 V HN 0.342 nan 8.190 nan 0.000 0.480 123 K N 2.804 123.245 120.400 0.068 0.000 2.447 123 K HA 0.310 4.619 4.320 -0.018 0.000 0.205 123 K C -0.743 175.943 176.600 0.142 0.000 1.059 123 K CA 0.057 56.397 56.287 0.088 0.000 1.065 123 K CB 1.428 34.001 32.500 0.121 0.000 0.885 123 K HN 0.495 nan 8.250 nan 0.000 0.545 124 V N 2.550 122.531 119.914 0.112 0.000 2.376 124 V HA 0.277 4.387 4.120 -0.018 0.000 0.287 124 V C -0.851 175.287 176.094 0.073 0.000 1.015 124 V CA -0.961 61.411 62.300 0.121 0.000 0.834 124 V CB 1.495 33.373 31.823 0.093 0.000 1.001 124 V HN 0.069 nan 8.190 nan 0.000 0.428 125 L N 6.667 127.933 121.223 0.071 0.000 2.289 125 L HA 0.716 5.045 4.340 -0.018 0.000 0.285 125 L C 0.274 177.176 176.870 0.052 0.000 1.049 125 L CA 0.019 54.887 54.840 0.046 0.000 0.804 125 L CB 1.105 43.191 42.059 0.045 0.000 1.195 125 L HN 0.822 nan 8.230 nan 0.000 0.428 126 R N 2.650 123.176 120.500 0.043 0.000 2.778 126 R HA 0.824 5.153 4.340 -0.018 0.000 0.277 126 R C -0.064 176.267 176.300 0.052 0.000 0.977 126 R CA -0.514 55.616 56.100 0.051 0.000 0.950 126 R CB 1.462 31.796 30.300 0.057 0.000 1.165 126 R HN 0.689 nan 8.270 nan 0.000 0.474 127 G N 0.160 108.993 108.800 0.055 0.000 3.979 127 G HA2 0.450 4.399 3.960 -0.018 0.000 0.287 127 G HA3 0.450 4.399 3.960 -0.018 0.000 0.287 127 G C 0.471 175.410 174.900 0.065 0.000 1.011 127 G CA -0.083 45.052 45.100 0.058 0.000 0.818 127 G HN 1.108 nan 8.290 nan 0.000 0.470 128 G N 0.017 108.857 108.800 0.066 0.000 2.593 128 G HA2 0.321 4.270 3.960 -0.018 0.000 0.237 128 G HA3 0.321 4.270 3.960 -0.018 0.000 0.237 128 G C 0.312 175.243 174.900 0.051 0.000 1.312 128 G CA -0.202 44.934 45.100 0.060 0.000 0.896 128 G HN 1.498 nan 8.290 nan 0.000 0.574 129 A N -0.649 122.195 122.820 0.041 0.000 2.331 129 A HA 0.627 4.936 4.320 -0.018 0.000 0.283 129 A C -0.143 177.493 177.584 0.086 0.000 1.142 129 A CA 0.195 52.261 52.037 0.048 0.000 0.812 129 A CB 0.597 19.603 19.000 0.011 0.000 1.074 129 A HN 1.802 nan 8.150 nan 0.000 0.497 130 Y N 2.020 122.301 120.300 -0.031 0.000 2.605 130 Y HA 0.299 4.839 4.550 -0.018 0.000 0.336 130 Y C -0.068 175.811 175.900 -0.036 0.000 1.111 130 Y CA 0.312 58.385 58.100 -0.045 0.000 1.422 130 Y CB 0.256 38.683 38.460 -0.055 0.000 1.193 130 Y HN 0.561 nan 8.280 nan 0.000 0.526 131 K N 9.165 129.301 120.400 -0.441 0.000 2.404 131 K HA 0.303 4.613 4.320 -0.018 0.000 0.257 131 K C -2.604 173.565 176.600 -0.720 0.000 1.026 131 K CA -1.948 54.042 56.287 -0.495 0.000 0.951 131 K CB 0.848 33.220 32.500 -0.214 0.000 1.203 131 K HN 0.454 nan 8.250 nan 0.000 0.446 132 P HA -0.078 nan 4.420 nan 0.000 0.265 132 P C 0.332 177.482 177.300 -0.251 0.000 1.193 132 P CA 0.076 62.828 63.100 -0.580 0.000 0.765 132 P CB 0.430 31.919 31.700 -0.351 0.000 0.823 142 L N 1.332 122.562 121.223 0.012 0.000 2.616 142 L HA 0.459 4.788 4.340 -0.018 0.000 0.229 142 L C 1.958 178.817 176.870 -0.018 0.000 1.110 142 L CA 1.364 56.208 54.840 0.006 0.000 0.884 142 L CB -0.410 41.664 42.059 0.026 0.000 1.115 142 L HN 1.597 nan 8.230 nan 0.000 0.481 143 G N 1.262 110.061 108.800 -0.002 0.000 2.574 143 G HA2 -0.410 3.540 3.960 -0.018 0.000 0.282 143 G HA3 -0.410 3.540 3.960 -0.018 0.000 0.282 143 G C 0.989 175.990 174.900 0.167 0.000 1.257 143 G CA 0.578 45.705 45.100 0.045 0.000 0.956 143 G HN 0.511 nan 8.290 nan 0.000 0.560 144 E N 0.061 120.355 120.200 0.157 0.000 2.265 144 E HA -0.110 4.229 4.350 -0.018 0.000 0.196 144 E C 2.108 178.553 176.600 -0.258 0.000 0.996 144 E CA 1.529 57.892 56.400 -0.062 0.000 0.832 144 E CB -0.091 29.574 29.700 -0.058 0.000 0.756 144 E HN 0.420 nan 8.360 nan 0.000 0.491 145 K N 1.231 121.500 120.400 -0.219 0.000 2.147 145 K HA -0.055 4.254 4.320 -0.018 0.000 0.205 145 K C 2.070 178.310 176.600 -0.600 0.000 1.049 145 K CA 1.495 57.529 56.287 -0.423 0.000 0.936 145 K CB -0.746 31.524 32.500 -0.383 0.000 0.722 145 K HN 0.275 nan 8.250 nan 0.000 0.446 146 G N 0.706 109.322 108.800 -0.306 0.000 2.440 146 G HA2 -0.230 3.719 3.960 -0.018 0.000 0.218 146 G HA3 -0.230 3.719 3.960 -0.018 0.000 0.218 146 G C 1.460 176.247 174.900 -0.189 0.000 1.154 146 G CA 0.977 45.986 45.100 -0.152 0.000 0.767 146 G HN 0.282 nan 8.290 nan 0.000 0.552 147 L N 0.232 121.246 121.223 -0.349 0.000 2.042 147 L HA -0.124 4.205 4.340 -0.018 0.000 0.210 147 L C 2.810 179.386 176.870 -0.491 0.000 1.076 147 L CA 1.702 56.196 54.840 -0.578 0.000 0.749 147 L CB -0.384 40.947 42.059 -1.213 0.000 0.893 147 L HN 0.307 nan 8.230 nan 0.000 0.432 148 E N -0.123 119.800 120.200 -0.461 0.000 2.051 148 E HA -0.245 4.095 4.350 -0.018 0.000 0.192 148 E C 2.101 178.741 176.600 0.067 0.000 0.991 148 E CA 1.685 58.036 56.400 -0.082 0.000 0.799 148 E CB -0.285 29.342 29.700 -0.122 0.000 0.748 148 E HN 0.359 nan 8.360 nan 0.000 0.449 149 Y N 0.086 120.380 120.300 -0.010 0.000 2.165 149 Y HA -0.112 4.427 4.550 -0.018 0.000 0.286 149 Y C 2.259 178.172 175.900 0.023 0.000 1.155 149 Y CA 1.053 59.160 58.100 0.012 0.000 1.164 149 Y CB -1.183 37.279 38.460 0.004 0.000 0.978 149 Y HN 0.171 nan 8.280 nan 0.000 0.513 150 L N 0.329 121.648 121.223 0.160 0.000 2.012 150 L HA -0.201 4.129 4.340 -0.018 0.000 0.210 150 L C 2.562 179.499 176.870 0.112 0.000 1.073 150 L CA 1.830 56.733 54.840 0.106 0.000 0.748 150 L CB -0.554 41.534 42.059 0.049 0.000 0.891 150 L HN 0.004 nan 8.230 nan 0.000 0.431 151 R N 0.008 120.588 120.500 0.134 0.000 2.075 151 R HA -0.127 4.203 4.340 -0.018 0.000 0.232 151 R C 2.154 178.516 176.300 0.104 0.000 1.126 151 R CA 1.773 57.959 56.100 0.144 0.000 0.963 151 R CB -0.368 30.081 30.300 0.249 0.000 0.858 151 R HN 0.555 nan 8.270 nan 0.000 0.435 152 E N -0.414 119.860 120.200 0.123 0.000 2.085 152 E HA -0.196 4.144 4.350 -0.018 0.000 0.194 152 E C 1.932 178.574 176.600 0.070 0.000 0.994 152 E CA 1.360 57.814 56.400 0.090 0.000 0.801 152 E CB -0.232 29.543 29.700 0.125 0.000 0.743 152 E HN 0.470 nan 8.360 nan 0.000 0.453 153 A N 1.484 124.371 122.820 0.112 0.000 1.902 153 A HA -0.111 4.199 4.320 -0.018 0.000 0.217 153 A C 2.395 180.085 177.584 0.176 0.000 1.181 153 A CA 1.724 53.858 52.037 0.161 0.000 0.623 153 A CB -0.646 18.448 19.000 0.157 0.000 0.818 153 A HN 0.295 nan 8.150 nan 0.000 0.443 154 A N -0.099 122.785 122.820 0.106 0.000 1.898 154 A HA -0.157 4.153 4.320 -0.018 0.000 0.216 154 A C 1.784 179.371 177.584 0.004 0.000 1.181 154 A CA 1.909 53.985 52.037 0.065 0.000 0.620 154 A CB -0.605 18.418 19.000 0.038 0.000 0.819 154 A HN 0.437 nan 8.150 nan 0.000 0.442 155 D N -0.498 119.892 120.400 -0.017 0.000 2.117 155 D HA -0.147 4.483 4.640 -0.018 0.000 0.197 155 D C 1.895 178.124 176.300 -0.117 0.000 0.987 155 D CA 1.516 55.476 54.000 -0.066 0.000 0.829 155 D CB -0.222 40.550 40.800 -0.047 0.000 0.961 155 D HN 0.562 nan 8.370 nan 0.000 0.460 156 K N -0.625 119.679 120.400 -0.159 0.000 2.097 156 K HA -0.144 4.165 4.320 -0.018 0.000 0.206 156 K C 0.778 177.045 176.600 -0.554 0.000 1.049 156 K CA 1.042 57.097 56.287 -0.387 0.000 0.933 156 K CB 0.007 32.192 32.500 -0.525 0.000 0.717 156 K HN 0.213 nan 8.250 nan 0.000 0.442 157 Y N -0.515 119.743 120.300 -0.070 0.000 2.636 157 Y HA 0.279 4.818 4.550 -0.017 0.000 0.260 157 Y C 0.730 176.580 175.900 -0.083 0.000 1.177 157 Y CA 0.003 58.061 58.100 -0.069 0.000 1.209 157 Y CB 1.140 39.573 38.460 -0.045 0.000 1.166 157 Y HN 0.218 nan 8.280 nan 0.000 0.531 158 G N 1.172 109.950 108.800 -0.037 0.000 2.272 158 G HA2 -0.298 3.652 3.960 -0.018 0.000 0.280 158 G HA3 -0.298 3.652 3.960 -0.018 0.000 0.280 158 G C -0.138 174.649 174.900 -0.189 0.000 1.067 158 G CA 0.141 45.171 45.100 -0.118 0.000 0.902 158 G HN 0.293 nan 8.290 nan 0.000 0.500 159 M N -1.159 118.342 119.600 -0.165 0.000 2.644 159 M HA 0.645 5.114 4.480 -0.018 0.000 0.316 159 M C 0.054 176.184 176.300 -0.284 0.000 1.200 159 M CA -1.021 54.178 55.300 -0.167 0.000 0.944 159 M CB 1.462 34.057 32.600 -0.008 0.000 1.691 159 M HN 0.099 nan 8.290 nan 0.000 0.471 160 Y N -0.060 120.251 120.300 0.018 0.000 2.354 160 Y HA 0.536 5.075 4.550 -0.018 0.000 0.322 160 Y C 0.018 175.929 175.900 0.018 0.000 1.253 160 Y CA -0.744 57.363 58.100 0.012 0.000 1.272 160 Y CB 0.933 39.392 38.460 -0.001 0.000 1.255 160 Y HN 0.262 nan 8.280 nan 0.000 0.500 161 V N 2.671 122.694 119.914 0.182 0.000 2.495 161 V HA 0.422 4.531 4.120 -0.018 0.000 0.298 161 V C -0.733 175.414 176.094 0.088 0.000 1.031 161 V CA -0.912 61.454 62.300 0.110 0.000 0.871 161 V CB 1.673 33.550 31.823 0.090 0.000 0.988 161 V HN 0.486 nan 8.190 nan 0.000 0.432 162 V N 4.120 124.075 119.914 0.067 0.000 2.398 162 V HA 0.647 4.757 4.120 -0.018 0.000 0.286 162 V C 0.077 176.195 176.094 0.040 0.000 1.026 162 V CA -0.094 62.234 62.300 0.047 0.000 0.868 162 V CB 2.040 33.888 31.823 0.042 0.000 0.982 162 V HN 0.991 nan 8.190 nan 0.000 0.443 163 T N 4.009 118.581 114.554 0.029 0.000 2.916 163 T HA 0.347 4.686 4.350 -0.018 0.000 0.298 163 T C -0.714 174.002 174.700 0.026 0.000 1.031 163 T CA -0.535 61.581 62.100 0.027 0.000 0.993 163 T CB 1.930 70.803 68.868 0.009 0.000 1.045 163 T HN 0.811 nan 8.240 nan 0.000 0.454 164 E N 1.796 122.018 120.200 0.036 0.000 2.227 164 E HA 0.606 4.945 4.350 -0.018 0.000 0.282 164 E C -0.625 176.009 176.600 0.057 0.000 1.015 164 E CA -0.774 55.644 56.400 0.031 0.000 0.823 164 E CB 0.792 30.498 29.700 0.011 0.000 1.081 164 E HN 0.718 nan 8.360 nan 0.000 0.396 165 A N 5.419 128.268 122.820 0.048 0.000 2.274 165 A HA 0.292 4.601 4.320 -0.018 0.000 0.309 165 A C 0.561 178.173 177.584 0.047 0.000 1.226 165 A CA -0.531 51.548 52.037 0.071 0.000 0.853 165 A CB 0.484 19.519 19.000 0.060 0.000 1.146 165 A HN 0.889 nan 8.150 nan 0.000 0.518 166 L N 2.301 123.550 121.223 0.045 0.000 2.375 166 L HA 0.235 4.564 4.340 -0.018 0.000 0.215 166 L C 1.277 178.154 176.870 0.011 0.000 1.108 166 L CA 0.865 55.711 54.840 0.011 0.000 0.830 166 L CB -0.026 42.024 42.059 -0.015 0.000 0.959 166 L HN 0.790 nan 8.230 nan 0.000 0.457 167 G N -1.344 107.475 108.800 0.031 0.000 2.704 167 G HA2 0.294 4.243 3.960 -0.018 0.000 0.293 167 G HA3 0.294 4.243 3.960 -0.018 0.000 0.293 167 G C -0.118 174.817 174.900 0.057 0.000 1.421 167 G CA -0.419 44.700 45.100 0.032 0.000 0.870 167 G HN 0.009 nan 8.290 nan 0.000 0.492 168 E N 0.045 120.280 120.200 0.058 0.000 2.085 168 E HA -0.143 4.196 4.350 -0.018 0.000 0.194 168 E C 1.127 177.782 176.600 0.092 0.000 0.994 168 E CA 1.375 57.823 56.400 0.080 0.000 0.801 168 E CB 0.171 29.914 29.700 0.071 0.000 0.743 168 E HN 0.440 nan 8.360 nan 0.000 0.453 169 D N 0.852 121.297 120.400 0.075 0.000 2.310 169 D HA -0.104 4.525 4.640 -0.018 0.000 0.212 169 D C 1.053 177.414 176.300 0.102 0.000 0.965 169 D CA 0.827 54.875 54.000 0.079 0.000 0.879 169 D CB -0.116 40.719 40.800 0.058 0.000 0.921 169 D HN 0.173 nan 8.370 nan 0.000 0.510 170 D N -0.176 120.293 120.400 0.116 0.000 2.327 170 D HA 0.044 4.673 4.640 -0.018 0.000 0.205 170 D C 2.334 178.706 176.300 0.121 0.000 0.989 170 D CA -0.106 54.000 54.000 0.178 0.000 0.873 170 D CB 0.122 41.065 40.800 0.238 0.000 0.955 170 D HN 0.203 nan 8.370 nan 0.000 0.515 171 L N 1.096 122.375 121.223 0.093 0.000 2.013 171 L HA -0.177 4.152 4.340 -0.018 0.000 0.212 171 L C -0.459 176.355 176.870 -0.092 0.000 1.073 171 L CA 1.749 56.606 54.840 0.029 0.000 0.753 171 L CB -1.414 40.743 42.059 0.164 0.000 0.890 171 L HN 0.058 nan 8.230 nan 0.000 0.432 172 P HA -0.183 nan 4.420 nan 0.000 0.215 172 P C 1.417 178.684 177.300 -0.057 0.000 1.153 172 P CA 1.256 64.379 63.100 0.037 0.000 0.853 172 P CB -0.002 31.774 31.700 0.127 0.000 0.788 173 K N -0.355 120.033 120.400 -0.020 0.000 2.002 173 K HA -0.064 4.246 4.320 -0.018 0.000 0.209 173 K C 2.058 178.603 176.600 -0.092 0.000 1.048 173 K CA 1.115 57.377 56.287 -0.041 0.000 0.930 173 K CB -1.259 31.198 32.500 -0.071 0.000 0.714 173 K HN 0.023 nan 8.250 nan 0.000 0.438 174 V N 1.697 121.510 119.914 -0.168 0.000 2.332 174 V HA -0.259 3.850 4.120 -0.018 0.000 0.248 174 V C 2.449 178.456 176.094 -0.144 0.000 1.055 174 V CA 1.991 64.192 62.300 -0.165 0.000 1.038 174 V CB -0.815 30.943 31.823 -0.108 0.000 0.651 174 V HN 0.325 nan 8.190 nan 0.000 0.450 175 A N -0.510 122.129 122.820 -0.301 0.000 2.019 175 A HA -0.240 4.069 4.320 -0.018 0.000 0.219 175 A C 2.147 179.596 177.584 -0.224 0.000 1.164 175 A CA 1.788 53.576 52.037 -0.415 0.000 0.644 175 A CB -0.419 17.934 19.000 -1.078 0.000 0.805 175 A HN 0.669 nan 8.150 nan 0.000 0.449 176 E N -1.731 118.366 120.200 -0.172 0.000 2.106 176 E HA -0.164 4.175 4.350 -0.018 0.000 0.192 176 E C 1.396 177.806 176.600 -0.316 0.000 0.984 176 E CA 1.408 57.664 56.400 -0.240 0.000 0.806 176 E CB -0.195 29.312 29.700 -0.322 0.000 0.750 176 E HN 0.876 nan 8.360 nan 0.000 0.458 177 Y N -0.110 120.113 120.300 -0.130 0.000 2.503 177 Y HA 0.284 4.824 4.550 -0.017 0.000 0.277 177 Y C 0.848 176.707 175.900 -0.068 0.000 1.102 177 Y CA -0.095 57.946 58.100 -0.100 0.000 1.261 177 Y CB 0.642 39.023 38.460 -0.133 0.000 1.096 177 Y HN -0.108 nan 8.280 nan 0.000 0.546 178 A N 0.232 123.088 122.820 0.060 0.000 2.306 178 A HA 0.270 4.579 4.320 -0.018 0.000 0.314 178 A C 0.310 177.910 177.584 0.026 0.000 1.164 178 A CA -0.479 51.581 52.037 0.040 0.000 0.822 178 A CB 0.477 19.484 19.000 0.012 0.000 1.130 178 A HN 0.278 nan 8.150 nan 0.000 0.496 179 D N 0.927 121.364 120.400 0.061 0.000 2.249 179 D HA 0.093 4.722 4.640 -0.018 0.000 0.205 179 D C 0.047 176.360 176.300 0.021 0.000 0.962 179 D CA 1.399 55.437 54.000 0.063 0.000 0.860 179 D CB 0.335 41.225 40.800 0.150 0.000 0.955 179 D HN 0.515 nan 8.370 nan 0.000 0.505 180 I N 1.328 121.910 120.570 0.021 0.000 2.533 180 I HA 0.271 4.430 4.170 -0.018 0.000 0.290 180 I C -0.549 175.574 176.117 0.010 0.000 1.056 180 I CA -0.661 60.643 61.300 0.007 0.000 1.057 180 I CB 2.824 40.824 38.000 -0.001 0.000 1.240 180 I HN -0.329 nan 8.210 nan 0.000 0.423 181 I N 5.720 126.296 120.570 0.010 0.000 2.304 181 I HA 0.258 4.418 4.170 -0.018 0.000 0.291 181 I C -0.007 176.122 176.117 0.020 0.000 1.018 181 I CA -0.322 60.984 61.300 0.009 0.000 1.260 181 I CB 1.332 39.338 38.000 0.010 0.000 1.390 181 I HN 0.590 nan 8.210 nan 0.000 0.475 182 Q N 6.750 126.560 119.800 0.017 0.000 2.241 182 Q HA 0.472 4.802 4.340 -0.018 0.000 0.254 182 Q C -1.262 174.745 176.000 0.012 0.000 0.917 182 Q CA -0.688 55.124 55.803 0.015 0.000 0.919 182 Q CB 1.527 30.270 28.738 0.009 0.000 1.237 182 Q HN 0.480 nan 8.270 nan 0.000 0.434 183 I N 3.433 124.008 120.570 0.008 0.000 2.362 183 I HA 0.379 4.538 4.170 -0.018 0.000 0.289 183 I C 0.672 176.767 176.117 -0.037 0.000 0.994 183 I CA -0.317 60.980 61.300 -0.005 0.000 1.158 183 I CB 0.742 38.746 38.000 0.006 0.000 1.315 183 I HN 0.786 nan 8.210 nan 0.000 0.451 184 G N 3.605 112.371 108.800 -0.056 0.000 2.572 184 G HA2 0.390 4.339 3.960 -0.018 0.000 0.261 184 G HA3 0.390 4.339 3.960 -0.018 0.000 0.261 184 G C 0.961 175.771 174.900 -0.151 0.000 1.197 184 G CA 0.130 45.171 45.100 -0.099 0.000 0.870 184 G HN 0.762 nan 8.290 nan 0.000 0.548 185 A N 1.040 123.702 122.820 -0.263 0.000 1.948 185 A HA -0.180 4.129 4.320 -0.018 0.000 0.220 185 A C 2.351 179.759 177.584 -0.294 0.000 1.177 185 A CA 2.114 53.883 52.037 -0.447 0.000 0.636 185 A CB -0.425 17.984 19.000 -0.985 0.000 0.815 185 A HN 0.828 nan 8.150 nan 0.000 0.449 186 R N -1.094 119.345 120.500 -0.100 0.000 2.189 186 R HA -0.013 4.316 4.340 -0.018 0.000 0.223 186 R C 0.527 176.802 176.300 -0.040 0.000 1.092 186 R CA 1.580 57.707 56.100 0.046 0.000 0.989 186 R CB -0.365 30.006 30.300 0.117 0.000 0.876 186 R HN 0.350 nan 8.270 nan 0.000 0.457 187 N N 0.395 119.046 118.700 -0.082 0.000 2.238 187 N HA 0.167 4.897 4.740 -0.018 0.000 0.222 187 N C 0.686 176.103 175.510 -0.155 0.000 1.133 187 N CA 0.528 53.513 53.050 -0.108 0.000 0.854 187 N CB 1.221 39.664 38.487 -0.074 0.000 1.041 187 N HN 0.344 nan 8.380 nan 0.000 0.510 188 A N 0.255 122.980 122.820 -0.158 0.000 2.024 188 A HA -0.126 4.183 4.320 -0.018 0.000 0.220 188 A C 1.526 178.961 177.584 -0.249 0.000 1.164 188 A CA 1.419 53.370 52.037 -0.143 0.000 0.643 188 A CB 0.072 18.999 19.000 -0.123 0.000 0.806 188 A HN 0.145 nan 8.150 nan 0.000 0.451 189 Q N -0.415 119.144 119.800 -0.402 0.000 2.165 189 Q HA 0.183 4.513 4.340 -0.018 0.000 0.245 189 Q C -0.219 175.102 176.000 -1.132 0.000 0.841 189 Q CA -0.197 55.053 55.803 -0.921 0.000 1.078 189 Q CB 0.211 28.580 28.738 -0.616 0.000 1.169 189 Q HN 0.492 nan 8.270 nan 0.000 0.475 190 N N 0.408 118.730 118.700 -0.631 0.000 2.663 190 N HA 0.048 4.778 4.740 -0.018 0.000 0.250 190 N C -0.273 175.019 175.510 -0.363 0.000 1.129 190 N CA 0.032 52.840 53.050 -0.404 0.000 0.995 190 N CB 0.006 38.380 38.487 -0.188 0.000 1.324 190 N HN 0.065 nan 8.380 nan 0.000 0.512 191 F N 1.502 121.340 119.950 -0.186 0.000 2.186 191 F HA 0.047 4.564 4.527 -0.017 0.000 0.299 191 F C 2.404 178.156 175.800 -0.081 0.000 1.090 191 F CA 0.666 58.447 58.000 -0.366 0.000 1.307 191 F CB -0.181 38.437 39.000 -0.636 0.000 1.019 191 F HN 0.425 nan 8.300 nan 0.000 0.489 192 R N 0.288 120.877 120.500 0.148 0.000 2.096 192 R HA -0.175 4.154 4.340 -0.018 0.000 0.235 192 R C 2.187 178.562 176.300 0.124 0.000 1.127 192 R CA 1.156 57.346 56.100 0.151 0.000 0.968 192 R CB -0.532 29.832 30.300 0.107 0.000 0.861 192 R HN 0.282 nan 8.270 nan 0.000 0.440 193 L N 0.913 122.178 121.223 0.070 0.000 2.056 193 L HA -0.120 4.210 4.340 -0.018 0.000 0.207 193 L C 1.923 178.854 176.870 0.101 0.000 1.078 193 L CA 1.602 56.483 54.840 0.068 0.000 0.749 193 L CB -0.406 41.665 42.059 0.020 0.000 0.901 193 L HN 0.222 nan 8.230 nan 0.000 0.433 194 L N -0.729 120.554 121.223 0.099 0.000 2.012 194 L HA -0.251 4.078 4.340 -0.018 0.000 0.210 194 L C 2.672 179.683 176.870 0.236 0.000 1.073 194 L CA 1.816 56.754 54.840 0.164 0.000 0.748 194 L CB -1.077 41.097 42.059 0.191 0.000 0.891 194 L HN 0.511 nan 8.230 nan 0.000 0.431 195 S N -0.386 115.501 115.700 0.311 0.000 2.368 195 S HA -0.171 4.289 4.470 -0.018 0.000 0.224 195 S C 1.891 176.572 174.600 0.134 0.000 1.029 195 S CA 0.781 59.124 58.200 0.239 0.000 0.988 195 S CB -0.313 63.044 63.200 0.261 0.000 0.838 195 S HN 0.356 nan 8.310 nan 0.000 0.462 196 K N 1.943 122.424 120.400 0.135 0.000 2.032 196 K HA 0.014 4.323 4.320 -0.018 0.000 0.209 196 K C 2.603 179.309 176.600 0.176 0.000 1.048 196 K CA 1.272 57.625 56.287 0.110 0.000 0.927 196 K CB -0.652 31.927 32.500 0.131 0.000 0.712 196 K HN 0.478 nan 8.250 nan 0.000 0.441 197 A N 1.306 124.250 122.820 0.207 0.000 1.908 197 A HA -0.124 4.186 4.320 -0.018 0.000 0.218 197 A C 2.421 180.152 177.584 0.245 0.000 1.181 197 A CA 1.992 54.179 52.037 0.250 0.000 0.627 197 A CB -1.186 17.907 19.000 0.154 0.000 0.818 197 A HN 0.455 nan 8.150 nan 0.000 0.445 198 G N -0.304 108.588 108.800 0.154 0.000 2.509 198 G HA2 -0.091 3.858 3.960 -0.018 0.000 0.218 198 G HA3 -0.091 3.858 3.960 -0.018 0.000 0.218 198 G C 1.742 176.677 174.900 0.058 0.000 1.124 198 G CA 1.429 46.593 45.100 0.106 0.000 0.776 198 G HN 0.873 nan 8.290 nan 0.000 0.547 199 S N -0.473 115.220 115.700 -0.011 0.000 2.515 199 S HA -0.008 4.451 4.470 -0.018 0.000 0.231 199 S C 1.757 176.186 174.600 -0.285 0.000 0.987 199 S CA 0.351 58.444 58.200 -0.178 0.000 0.936 199 S CB -0.487 62.541 63.200 -0.285 0.000 0.766 199 S HN 0.424 nan 8.310 nan 0.000 0.528 200 Y N 1.743 122.055 120.300 0.019 0.000 2.529 200 Y HA 0.261 4.801 4.550 -0.017 0.000 0.290 200 Y C 1.346 177.250 175.900 0.007 0.000 1.177 200 Y CA -0.108 57.999 58.100 0.012 0.000 1.305 200 Y CB -0.611 37.857 38.460 0.014 0.000 1.047 200 Y HN 0.425 nan 8.280 nan 0.000 0.522 201 N N 0.087 118.846 118.700 0.098 0.000 2.741 201 N HA -0.239 4.490 4.740 -0.018 0.000 0.251 201 N C -0.793 174.756 175.510 0.065 0.000 1.112 201 N CA 0.714 53.799 53.050 0.059 0.000 0.750 201 N CB -0.886 37.622 38.487 0.034 0.000 1.119 201 N HN 0.307 nan 8.380 nan 0.000 0.561 202 K N -0.144 120.311 120.400 0.092 0.000 2.166 202 K HA 0.524 4.833 4.320 -0.018 0.000 0.245 202 K C -2.509 174.115 176.600 0.039 0.000 0.967 202 K CA -2.048 54.273 56.287 0.057 0.000 0.863 202 K CB 1.019 33.556 32.500 0.061 0.000 1.107 202 K HN -0.046 nan 8.250 nan 0.000 0.436 203 P HA 0.003 nan 4.420 nan 0.000 0.266 203 P C -1.020 176.288 177.300 0.014 0.000 1.195 203 P CA -0.175 62.924 63.100 -0.002 0.000 0.768 203 P CB 0.522 32.202 31.700 -0.034 0.000 0.838 204 V N 4.899 124.824 119.914 0.018 0.000 2.409 204 V HA 0.284 4.393 4.120 -0.018 0.000 0.291 204 V C 0.162 176.267 176.094 0.019 0.000 1.020 204 V CA -0.633 61.685 62.300 0.030 0.000 0.848 204 V CB 1.540 33.393 31.823 0.051 0.000 0.990 204 V HN 0.433 nan 8.190 nan 0.000 0.430 205 L N 6.000 127.236 121.223 0.021 0.000 2.259 205 L HA 0.539 4.868 4.340 -0.018 0.000 0.288 205 L C -0.745 176.148 176.870 0.038 0.000 1.051 205 L CA -0.552 54.302 54.840 0.023 0.000 0.824 205 L CB 1.035 43.104 42.059 0.017 0.000 1.206 205 L HN 0.606 nan 8.230 nan 0.000 0.429 206 L N 5.950 127.211 121.223 0.065 0.000 2.265 206 L HA 0.396 4.726 4.340 -0.018 0.000 0.289 206 L C -0.522 176.456 176.870 0.179 0.000 1.033 206 L CA -0.093 54.813 54.840 0.109 0.000 0.814 206 L CB 0.920 43.054 42.059 0.125 0.000 1.203 206 L HN 0.449 nan 8.230 nan 0.000 0.423 207 K N 4.810 125.240 120.400 0.049 0.000 2.205 207 K HA 0.334 4.643 4.320 -0.018 0.000 0.279 207 K C -0.212 176.226 176.600 -0.271 0.000 1.027 207 K CA -0.678 55.557 56.287 -0.087 0.000 0.932 207 K CB 1.170 33.571 32.500 -0.165 0.000 1.032 207 K HN 0.554 nan 8.250 nan 0.000 0.466 208 R N 1.376 121.452 120.500 -0.708 0.000 2.537 208 R HA 0.032 4.362 4.340 -0.018 0.000 0.280 208 R C 0.086 175.995 176.300 -0.650 0.000 1.058 208 R CA -0.030 55.376 56.100 -1.157 0.000 1.057 208 R CB 0.386 29.748 30.300 -1.563 0.000 0.973 208 R HN 0.829 nan 8.270 nan 0.000 0.438 209 G N 2.808 111.328 108.800 -0.466 0.000 2.491 209 G HA2 0.029 3.978 3.960 -0.018 0.000 0.242 209 G HA3 0.029 3.978 3.960 -0.018 0.000 0.242 209 G C 0.362 175.059 174.900 -0.338 0.000 1.266 209 G CA -0.634 44.235 45.100 -0.385 0.000 0.844 209 G HN 0.696 nan 8.290 nan 0.000 0.571 210 F N 0.524 120.406 119.950 -0.113 0.000 2.202 210 F HA -0.038 4.477 4.527 -0.018 0.000 0.301 210 F C 2.371 178.128 175.800 -0.072 0.000 1.082 210 F CA 1.196 59.142 58.000 -0.090 0.000 1.313 210 F CB -0.080 38.880 39.000 -0.067 0.000 1.024 210 F HN 0.341 nan 8.300 nan 0.000 0.495 211 M N -0.502 119.167 119.600 0.115 0.000 2.589 211 M HA 0.165 4.634 4.480 -0.018 0.000 0.344 211 M C -0.416 175.900 176.300 0.027 0.000 1.168 211 M CA 0.166 55.505 55.300 0.064 0.000 0.956 211 M CB -0.141 32.502 32.600 0.072 0.000 1.370 211 M HN -0.113 nan 8.290 nan 0.000 0.518 212 N N 0.946 119.635 118.700 -0.020 0.000 2.470 212 N HA 0.134 4.863 4.740 -0.018 0.000 0.268 212 N C 0.111 175.630 175.510 0.014 0.000 1.136 212 N CA -0.153 52.894 53.050 -0.006 0.000 0.961 212 N CB 0.919 39.371 38.487 -0.058 0.000 1.067 212 N HN 0.260 nan 8.380 nan 0.000 0.468 213 T N -0.065 114.524 114.554 0.059 0.000 2.748 213 T HA 0.068 4.408 4.350 -0.018 0.000 0.304 213 T C 1.794 176.559 174.700 0.108 0.000 1.041 213 T CA -0.706 61.439 62.100 0.074 0.000 1.033 213 T CB 0.656 69.578 68.868 0.090 0.000 0.995 213 T HN 0.206 nan 8.240 nan 0.000 0.536 214 I N 0.475 121.110 120.570 0.108 0.000 2.208 214 I HA -0.169 3.990 4.170 -0.018 0.000 0.245 214 I C 2.890 179.069 176.117 0.103 0.000 1.097 214 I CA 1.765 63.145 61.300 0.133 0.000 1.363 214 I CB -1.812 36.238 38.000 0.085 0.000 1.051 214 I HN 0.922 nan 8.210 nan 0.000 0.413 215 E N 0.858 121.138 120.200 0.134 0.000 2.058 215 E HA -0.254 4.086 4.350 -0.018 0.000 0.194 215 E C 2.047 178.787 176.600 0.234 0.000 0.997 215 E CA 1.784 58.326 56.400 0.236 0.000 0.801 215 E CB -0.261 29.619 29.700 0.301 0.000 0.746 215 E HN 0.651 nan 8.360 nan 0.000 0.450 216 E N -1.019 119.302 120.200 0.203 0.000 2.110 216 E HA -0.104 4.235 4.350 -0.018 0.000 0.193 216 E C 1.902 178.640 176.600 0.229 0.000 0.988 216 E CA 1.208 57.732 56.400 0.206 0.000 0.804 216 E CB -0.353 29.441 29.700 0.157 0.000 0.745 216 E HN 0.421 nan 8.360 nan 0.000 0.458 217 F N 1.460 121.409 119.950 -0.002 0.000 2.069 217 F HA -0.169 4.347 4.527 -0.017 0.000 0.298 217 F C 1.838 177.591 175.800 -0.078 0.000 1.113 217 F CA 1.373 59.345 58.000 -0.046 0.000 1.214 217 F CB -0.564 38.392 39.000 -0.073 0.000 0.978 217 F HN -0.051 nan 8.300 nan 0.000 0.474 218 L N -0.699 120.381 121.223 -0.238 0.000 2.201 218 L HA -0.216 4.114 4.340 -0.018 0.000 0.212 218 L C 2.407 179.122 176.870 -0.258 0.000 1.105 218 L CA 0.300 54.807 54.840 -0.555 0.000 0.775 218 L CB -0.660 40.742 42.059 -1.096 0.000 0.913 218 L HN 0.191 nan 8.230 nan 0.000 0.440 219 L N -0.526 120.748 121.223 0.084 0.000 2.046 219 L HA -0.182 4.148 4.340 -0.018 0.000 0.208 219 L C 2.681 179.711 176.870 0.266 0.000 1.077 219 L CA 1.645 56.683 54.840 0.329 0.000 0.747 219 L CB -0.875 41.399 42.059 0.359 0.000 0.896 219 L HN 0.113 nan 8.230 nan 0.000 0.432 220 S N -0.671 115.171 115.700 0.237 0.000 2.368 220 S HA -0.158 4.301 4.470 -0.018 0.000 0.225 220 S C 2.103 176.818 174.600 0.191 0.000 1.030 220 S CA 1.047 59.409 58.200 0.270 0.000 0.999 220 S CB -0.338 62.985 63.200 0.206 0.000 0.844 220 S HN 0.564 nan 8.310 nan 0.000 0.459 221 A N 1.432 124.266 122.820 0.023 0.000 1.883 221 A HA -0.178 4.131 4.320 -0.018 0.000 0.217 221 A C 2.014 179.619 177.584 0.034 0.000 1.186 221 A CA 2.019 54.025 52.037 -0.051 0.000 0.624 221 A CB -0.725 18.116 19.000 -0.264 0.000 0.822 221 A HN 0.477 nan 8.150 nan 0.000 0.444 222 E N -1.173 119.073 120.200 0.078 0.000 2.118 222 E HA -0.232 4.108 4.350 -0.018 0.000 0.195 222 E C 1.716 178.400 176.600 0.140 0.000 0.992 222 E CA 1.702 58.179 56.400 0.128 0.000 0.804 222 E CB -0.532 29.307 29.700 0.231 0.000 0.741 222 E HN 0.692 nan 8.360 nan 0.000 0.458 223 Y N 0.357 120.707 120.300 0.082 0.000 2.128 223 Y HA -0.194 4.345 4.550 -0.018 0.000 0.284 223 Y C 1.982 177.925 175.900 0.072 0.000 1.154 223 Y CA 2.159 60.306 58.100 0.077 0.000 1.149 223 Y CB -0.154 38.396 38.460 0.150 0.000 0.976 223 Y HN 0.062 nan 8.280 nan 0.000 0.505 224 I N -0.083 120.659 120.570 0.286 0.000 2.163 224 I HA -0.375 3.785 4.170 -0.018 0.000 0.243 224 I C 2.661 178.809 176.117 0.051 0.000 1.085 224 I CA 1.321 62.721 61.300 0.167 0.000 1.347 224 I CB -0.773 37.311 38.000 0.139 0.000 1.044 224 I HN 0.336 nan 8.210 nan 0.000 0.408 225 A N 0.707 123.550 122.820 0.039 0.000 1.902 225 A HA -0.261 4.049 4.320 -0.018 0.000 0.217 225 A C 2.062 179.638 177.584 -0.013 0.000 1.181 225 A CA 2.272 54.319 52.037 0.016 0.000 0.623 225 A CB -0.806 18.211 19.000 0.028 0.000 0.818 225 A HN 0.468 nan 8.150 nan 0.000 0.443 226 N N 0.356 119.028 118.700 -0.047 0.000 2.381 226 N HA -0.120 4.609 4.740 -0.018 0.000 0.182 226 N C 1.698 177.124 175.510 -0.140 0.000 1.025 226 N CA 1.670 54.661 53.050 -0.099 0.000 0.888 226 N CB -0.247 38.154 38.487 -0.142 0.000 0.965 226 N HN 0.484 nan 8.380 nan 0.000 0.438 227 S N -2.045 113.563 115.700 -0.154 0.000 2.562 227 S HA 0.240 4.699 4.470 -0.018 0.000 0.221 227 S C 1.327 175.889 174.600 -0.063 0.000 0.975 227 S CA 0.632 58.753 58.200 -0.132 0.000 0.918 227 S CB 0.090 63.224 63.200 -0.109 0.000 0.772 227 S HN 0.430 nan 8.310 nan 0.000 0.531 228 G N 0.669 109.444 108.800 -0.042 0.000 2.227 228 G HA2 -0.133 3.817 3.960 -0.018 0.000 0.168 228 G HA3 -0.133 3.817 3.960 -0.018 0.000 0.168 228 G C -0.384 174.512 174.900 -0.007 0.000 1.006 228 G CA -0.160 44.925 45.100 -0.025 0.000 0.684 228 G HN 0.557 nan 8.290 nan 0.000 0.489 229 N N 0.895 119.598 118.700 0.005 0.000 2.504 229 N HA 0.492 5.221 4.740 -0.018 0.000 0.280 229 N C 0.893 176.415 175.510 0.020 0.000 1.052 229 N CA 0.347 53.407 53.050 0.017 0.000 0.887 229 N CB 1.534 40.039 38.487 0.030 0.000 1.323 229 N HN 0.240 nan 8.380 nan 0.000 0.509 230 T N -0.556 114.010 114.554 0.020 0.000 3.145 230 T HA 0.239 4.579 4.350 -0.018 0.000 0.255 230 T C 0.263 174.970 174.700 0.011 0.000 1.039 230 T CA -0.046 62.066 62.100 0.021 0.000 0.928 230 T CB -0.211 68.682 68.868 0.042 0.000 1.029 230 T HN 0.268 nan 8.240 nan 0.000 0.554 231 K N 2.031 122.435 120.400 0.007 0.000 2.307 231 K HA 0.404 4.713 4.320 -0.018 0.000 0.240 231 K C -0.726 175.866 176.600 -0.014 0.000 1.214 231 K CA -0.098 56.186 56.287 -0.005 0.000 1.149 231 K CB -0.094 32.403 32.500 -0.004 0.000 1.668 231 K HN 0.490 nan 8.250 nan 0.000 0.314 232 I N 2.898 123.449 120.570 -0.033 0.000 2.406 232 I HA 0.348 4.507 4.170 -0.018 0.000 0.290 232 I C -0.174 175.904 176.117 -0.064 0.000 0.999 232 I CA -0.859 60.415 61.300 -0.044 0.000 1.124 232 I CB 1.555 39.514 38.000 -0.068 0.000 1.289 232 I HN 0.193 nan 8.210 nan 0.000 0.441 233 I N 6.976 127.521 120.570 -0.040 0.000 2.362 233 I HA 0.369 4.528 4.170 -0.018 0.000 0.289 233 I C -0.330 175.785 176.117 -0.004 0.000 0.994 233 I CA -0.454 60.827 61.300 -0.031 0.000 1.158 233 I CB 1.194 39.183 38.000 -0.019 0.000 1.315 233 I HN 0.317 nan 8.210 nan 0.000 0.451 234 L N 5.574 126.793 121.223 -0.006 0.000 2.379 234 L HA 0.523 4.852 4.340 -0.018 0.000 0.269 234 L C -0.355 176.619 176.870 0.174 0.000 1.084 234 L CA -0.503 54.383 54.840 0.076 0.000 0.802 234 L CB 1.638 43.645 42.059 -0.086 0.000 1.175 234 L HN 0.622 nan 8.230 nan 0.000 0.448 235 C N 2.307 121.784 119.300 0.295 0.000 2.505 235 C HA 0.383 4.832 4.460 -0.018 0.000 0.342 235 C C -0.255 174.770 174.990 0.058 0.000 1.121 235 C CA -0.658 58.446 59.018 0.143 0.000 1.306 235 C CB 1.018 28.796 27.740 0.063 0.000 1.897 235 C HN 0.862 nan 8.230 nan 0.000 0.446 236 E N 3.666 123.890 120.200 0.040 0.000 2.259 236 E HA 0.527 4.866 4.350 -0.018 0.000 0.281 236 E C 0.483 177.043 176.600 -0.067 0.000 1.037 236 E CA 0.103 56.466 56.400 -0.062 0.000 0.854 236 E CB 0.555 30.257 29.700 0.004 0.000 1.051 236 E HN 0.679 nan 8.360 nan 0.000 0.409 237 R N 2.944 123.365 120.500 -0.131 0.000 2.592 237 R HA 0.483 4.812 4.340 -0.018 0.000 0.439 237 R C 0.016 176.283 176.300 -0.054 0.000 0.995 237 R CA -0.212 55.843 56.100 -0.075 0.000 1.141 237 R CB 0.057 30.297 30.300 -0.100 0.000 1.495 237 R HN 0.667 nan 8.270 nan 0.000 0.579 238 G N 0.898 109.659 108.800 -0.065 0.000 2.650 238 G HA2 0.031 3.981 3.960 -0.018 0.000 0.686 238 G HA3 0.031 3.981 3.960 -0.018 0.000 0.686 238 G C -0.552 174.336 174.900 -0.020 0.000 1.205 238 G CA -0.503 44.585 45.100 -0.021 0.000 0.781 238 G HN 0.536 nan 8.290 nan 0.000 0.648 239 I N -1.901 118.670 120.570 0.002 0.000 2.957 239 I HA 0.935 5.095 4.170 -0.018 0.000 0.310 239 I C 0.187 176.335 176.117 0.052 0.000 1.063 239 I CA -1.771 59.547 61.300 0.030 0.000 1.033 239 I CB 2.050 40.044 38.000 -0.009 0.000 1.230 239 I HN 0.629 nan 8.210 nan 0.000 0.447 240 R N 2.382 122.928 120.500 0.077 0.000 2.347 240 R HA 0.536 4.865 4.340 -0.018 0.000 0.304 240 R C -0.342 175.952 176.300 -0.010 0.000 1.072 240 R CA 0.622 56.739 56.100 0.028 0.000 0.980 240 R CB 0.357 30.676 30.300 0.032 0.000 0.986 240 R HN 0.994 nan 8.270 nan 0.000 0.448 241 T N 0.602 115.118 114.554 -0.062 0.000 2.654 241 T HA 0.307 4.646 4.350 -0.018 0.000 0.289 241 T C 0.682 175.324 174.700 -0.098 0.000 1.062 241 T CA -0.448 61.583 62.100 -0.114 0.000 1.041 241 T CB 0.260 68.941 68.868 -0.311 0.000 1.417 241 T HN 0.440 nan 8.240 nan 0.000 0.510 242 F N -0.256 119.696 119.950 0.004 0.000 2.748 242 F HA 0.432 4.948 4.527 -0.018 0.000 0.299 242 F C 0.595 176.395 175.800 -0.000 0.000 1.154 242 F CA -0.686 57.314 58.000 0.000 0.000 1.446 242 F CB -0.889 38.112 39.000 0.001 0.000 1.112 242 F HN 0.465 nan 8.300 nan 0.000 0.584 243 E N 1.230 121.127 120.200 -0.504 0.000 2.384 243 E HA 0.063 4.403 4.350 -0.018 0.000 0.266 243 E C 0.540 177.085 176.600 -0.092 0.000 1.012 243 E CA -0.117 56.108 56.400 -0.293 0.000 0.901 243 E CB 1.185 30.655 29.700 -0.383 0.000 0.967 243 E HN 0.144 nan 8.360 nan 0.000 0.435 244 K N 1.149 121.538 120.400 -0.019 0.000 2.391 244 K HA 0.152 4.461 4.320 -0.018 0.000 0.197 244 K C 1.410 178.004 176.600 -0.009 0.000 1.087 244 K CA 0.570 56.855 56.287 -0.003 0.000 1.012 244 K CB 0.879 33.394 32.500 0.025 0.000 0.925 244 K HN 0.569 nan 8.250 nan 0.000 0.547 245 A N 1.690 124.503 122.820 -0.012 0.000 2.168 245 A HA 0.036 4.346 4.320 -0.018 0.000 0.215 245 A C 1.327 178.902 177.584 -0.015 0.000 1.152 245 A CA 1.394 53.425 52.037 -0.009 0.000 0.716 245 A CB -0.414 18.583 19.000 -0.004 0.000 0.794 245 A HN 0.535 nan 8.150 nan 0.000 0.465 246 T N -6.630 107.909 114.554 -0.025 0.000 2.901 246 T HA 0.630 4.970 4.350 -0.018 0.000 0.293 246 T C 0.928 175.616 174.700 -0.019 0.000 1.084 246 T CA 0.068 62.157 62.100 -0.020 0.000 1.008 246 T CB 1.610 70.464 68.868 -0.024 0.000 1.170 246 T HN 0.305 nan 8.240 nan 0.000 0.509 247 R N 1.264 121.762 120.500 -0.003 0.000 2.062 247 R HA 0.195 4.524 4.340 -0.018 0.000 0.229 247 R C 1.051 177.353 176.300 0.004 0.000 1.128 247 R CA 1.254 57.355 56.100 0.002 0.000 0.960 247 R CB -1.341 28.976 30.300 0.029 0.000 0.855 247 R HN 0.832 nan 8.270 nan 0.000 0.432 248 N N -1.530 117.185 118.700 0.026 0.000 2.629 248 N HA 0.302 5.032 4.740 -0.018 0.000 0.279 248 N C -1.346 174.160 175.510 -0.006 0.000 1.344 248 N CA -0.546 52.523 53.050 0.032 0.000 0.789 248 N CB 1.967 40.521 38.487 0.111 0.000 1.508 248 N HN 0.151 nan 8.380 nan 0.000 0.516 249 T N 1.475 116.015 114.554 -0.023 0.000 2.801 249 T HA 0.214 4.553 4.350 -0.018 0.000 0.306 249 T C 0.177 174.861 174.700 -0.027 0.000 1.020 249 T CA -0.469 61.602 62.100 -0.048 0.000 0.948 249 T CB 0.234 69.045 68.868 -0.096 0.000 0.962 249 T HN 0.240 nan 8.240 nan 0.000 0.465 250 L N 3.744 124.958 121.223 -0.015 0.000 2.540 250 L HA 0.157 4.486 4.340 -0.018 0.000 0.276 250 L C 0.256 177.117 176.870 -0.015 0.000 1.212 250 L CA 0.318 55.152 54.840 -0.009 0.000 0.893 250 L CB 0.220 42.281 42.059 0.003 0.000 1.138 250 L HN 0.494 nan 8.230 nan 0.000 0.491 251 D N 4.376 124.767 120.400 -0.016 0.000 2.505 251 D HA 0.074 4.703 4.640 -0.018 0.000 0.242 251 D C 1.018 177.318 176.300 0.001 0.000 1.136 251 D CA -0.252 53.742 54.000 -0.011 0.000 0.954 251 D CB 0.188 40.978 40.800 -0.017 0.000 1.002 251 D HN 0.557 nan 8.370 nan 0.000 0.512 252 I N 1.745 122.318 120.570 0.004 0.000 2.361 252 I HA -0.196 3.963 4.170 -0.018 0.000 0.251 252 I C 1.853 177.977 176.117 0.013 0.000 1.133 252 I CA 1.186 62.492 61.300 0.010 0.000 1.413 252 I CB 0.044 38.049 38.000 0.008 0.000 1.073 252 I HN 0.227 nan 8.210 nan 0.000 0.424 253 S N 0.714 116.422 115.700 0.013 0.000 2.419 253 S HA -0.178 4.281 4.470 -0.018 0.000 0.235 253 S C 2.213 176.826 174.600 0.023 0.000 1.019 253 S CA 1.060 59.269 58.200 0.016 0.000 0.982 253 S CB -0.608 62.602 63.200 0.017 0.000 0.789 253 S HN 0.657 nan 8.310 nan 0.000 0.490 254 A N 1.114 123.951 122.820 0.028 0.000 1.978 254 A HA -0.069 4.241 4.320 -0.018 0.000 0.220 254 A C 2.284 179.898 177.584 0.050 0.000 1.170 254 A CA 1.457 53.522 52.037 0.047 0.000 0.636 254 A CB -0.802 18.231 19.000 0.054 0.000 0.810 254 A HN 0.362 nan 8.150 nan 0.000 0.448 255 V N 1.002 120.938 119.914 0.037 0.000 2.237 255 V HA -0.152 3.957 4.120 -0.018 0.000 0.245 255 V C -0.067 176.035 176.094 0.012 0.000 1.046 255 V CA 2.431 64.748 62.300 0.028 0.000 1.007 255 V CB -1.500 30.333 31.823 0.016 0.000 0.638 255 V HN 0.453 nan 8.190 nan 0.000 0.445 256 P HA -0.099 nan 4.420 nan 0.000 0.219 256 P C 1.842 179.150 177.300 0.013 0.000 1.150 256 P CA 1.489 64.592 63.100 0.005 0.000 0.814 256 P CB -0.021 31.681 31.700 0.004 0.000 0.787 257 I N -0.520 120.061 120.570 0.018 0.000 2.179 257 I HA -0.219 3.941 4.170 -0.018 0.000 0.242 257 I C 2.596 178.718 176.117 0.008 0.000 1.088 257 I CA 1.457 62.769 61.300 0.019 0.000 1.357 257 I CB -0.551 37.465 38.000 0.027 0.000 1.051 257 I HN -0.160 nan 8.210 nan 0.000 0.409 258 I N 0.230 120.804 120.570 0.007 0.000 2.252 258 I HA -0.240 3.919 4.170 -0.018 0.000 0.245 258 I C 2.709 178.817 176.117 -0.014 0.000 1.102 258 I CA 1.189 62.474 61.300 -0.024 0.000 1.385 258 I CB -0.369 37.623 38.000 -0.014 0.000 1.064 258 I HN 0.137 nan 8.210 nan 0.000 0.414 259 R N 0.708 121.220 120.500 0.020 0.000 2.120 259 R HA -0.203 4.126 4.340 -0.018 0.000 0.234 259 R C 2.302 178.629 176.300 0.045 0.000 1.123 259 R CA 1.292 57.424 56.100 0.054 0.000 0.975 259 R CB -0.180 30.148 30.300 0.046 0.000 0.866 259 R HN 0.326 nan 8.270 nan 0.000 0.446 260 K N 0.611 121.027 120.400 0.027 0.000 2.076 260 K HA -0.119 4.190 4.320 -0.018 0.000 0.204 260 K C 2.199 178.814 176.600 0.025 0.000 1.051 260 K CA 1.628 57.932 56.287 0.028 0.000 0.949 260 K CB 0.136 32.650 32.500 0.023 0.000 0.726 260 K HN 0.157 nan 8.250 nan 0.000 0.443 261 E N 0.413 120.617 120.200 0.008 0.000 2.230 261 E HA 0.005 4.345 4.350 -0.018 0.000 0.192 261 E C 0.806 177.398 176.600 -0.013 0.000 0.987 261 E CA 0.824 57.227 56.400 0.005 0.000 0.841 261 E CB 0.222 29.917 29.700 -0.009 0.000 0.783 261 E HN 0.301 nan 8.360 nan 0.000 0.481 262 S N -1.380 114.288 115.700 -0.054 0.000 2.568 262 S HA 0.446 4.905 4.470 -0.018 0.000 0.293 262 S C 0.450 174.995 174.600 -0.091 0.000 1.089 262 S CA 0.061 58.177 58.200 -0.140 0.000 0.945 262 S CB 1.103 64.139 63.200 -0.273 0.000 1.077 262 S HN 0.604 nan 8.310 nan 0.000 0.485 263 H N 2.470 121.506 119.070 -0.056 0.000 2.539 263 H HA 0.470 5.016 4.556 -0.018 0.000 0.267 263 H C 0.131 175.402 175.328 -0.095 0.000 0.982 263 H CA -0.241 55.779 56.048 -0.047 0.000 1.146 263 H CB -0.348 29.378 29.762 -0.060 0.000 1.382 263 H HN 0.258 nan 8.280 nan 0.000 0.577 264 L N 2.778 123.784 121.223 -0.361 0.000 2.417 264 L HA 0.286 4.615 4.340 -0.018 0.000 0.268 264 L C -1.959 174.833 176.870 -0.130 0.000 1.158 264 L CA -2.360 52.327 54.840 -0.254 0.000 0.819 264 L CB 0.632 42.491 42.059 -0.332 0.000 1.112 264 L HN 0.125 nan 8.230 nan 0.000 0.458 265 P HA 0.121 nan 4.420 nan 0.000 0.269 265 P C -0.848 176.508 177.300 0.094 0.000 1.209 265 P CA -0.079 62.943 63.100 -0.129 0.000 0.776 265 P CB 1.197 32.785 31.700 -0.187 0.000 0.876 266 I N 2.987 123.771 120.570 0.357 0.000 2.468 266 I HA 0.291 4.450 4.170 -0.018 0.000 0.285 266 I C -1.043 175.174 176.117 0.165 0.000 1.039 266 I CA -0.906 60.510 61.300 0.194 0.000 1.074 266 I CB 0.795 38.879 38.000 0.140 0.000 1.228 266 I HN 0.154 nan 8.210 nan 0.000 0.436 267 L N 6.631 127.921 121.223 0.111 0.000 2.365 267 L HA 0.730 5.059 4.340 -0.018 0.000 0.267 267 L C -0.608 176.302 176.870 0.067 0.000 1.033 267 L CA -1.250 53.629 54.840 0.065 0.000 0.802 267 L CB 1.621 43.697 42.059 0.030 0.000 1.267 267 L HN 0.248 nan 8.230 nan 0.000 0.457 268 V N -0.295 119.654 119.914 0.058 0.000 2.680 268 V HA 0.261 4.370 4.120 -0.018 0.000 0.309 268 V C -0.905 175.227 176.094 0.063 0.000 1.052 268 V CA -0.521 61.816 62.300 0.062 0.000 0.908 268 V CB 2.093 33.964 31.823 0.079 0.000 1.001 268 V HN 0.657 nan 8.190 nan 0.000 0.431 269 D N 5.863 126.300 120.400 0.062 0.000 2.467 269 D HA 0.342 4.971 4.640 -0.018 0.000 0.220 269 D C -1.646 174.703 176.300 0.082 0.000 1.103 269 D CA -1.999 52.056 54.000 0.091 0.000 0.886 269 D CB 2.065 42.938 40.800 0.122 0.000 1.025 269 D HN 0.237 nan 8.370 nan 0.000 0.514 270 P HA 0.003 nan 4.420 nan 0.000 0.231 270 P C 0.960 178.273 177.300 0.022 0.000 1.168 270 P CA 0.252 63.385 63.100 0.054 0.000 0.779 270 P CB 0.661 32.403 31.700 0.070 0.000 0.844 271 S N -0.250 115.441 115.700 -0.014 0.000 2.371 271 S HA -0.063 4.397 4.470 -0.018 0.000 0.221 271 S C 1.680 176.167 174.600 -0.188 0.000 1.036 271 S CA 1.017 59.131 58.200 -0.144 0.000 0.965 271 S CB -0.937 62.088 63.200 -0.293 0.000 0.845 271 S HN 0.380 nan 8.310 nan 0.000 0.475 272 H N 1.133 120.228 119.070 0.041 0.000 2.562 272 H HA 0.178 4.724 4.556 -0.018 0.000 0.267 272 H C 2.423 177.777 175.328 0.043 0.000 0.959 272 H CA 0.880 56.953 56.048 0.042 0.000 1.204 272 H CB 0.090 29.877 29.762 0.042 0.000 1.430 272 H HN 0.384 nan 8.280 nan 0.000 0.545 273 S N -0.163 115.611 115.700 0.124 0.000 2.343 273 S HA -0.116 4.343 4.470 -0.018 0.000 0.212 273 S C 2.527 177.158 174.600 0.051 0.000 1.033 273 S CA 0.847 59.093 58.200 0.077 0.000 1.004 273 S CB -1.105 62.122 63.200 0.044 0.000 0.977 273 S HN 0.432 nan 8.310 nan 0.000 0.427 274 G N 1.271 110.088 108.800 0.029 0.000 2.446 274 G HA2 0.218 4.167 3.960 -0.018 0.000 0.217 274 G HA3 0.218 4.167 3.960 -0.018 0.000 0.217 274 G C 1.283 176.190 174.900 0.013 0.000 1.168 274 G CA 0.880 45.987 45.100 0.013 0.000 0.771 274 G HN 1.751 nan 8.290 nan 0.000 0.551 275 G N -1.170 107.636 108.800 0.010 0.000 2.137 275 G HA2 -0.237 3.712 3.960 -0.018 0.000 0.237 275 G HA3 -0.237 3.712 3.960 -0.018 0.000 0.237 275 G C 0.227 175.123 174.900 -0.008 0.000 1.002 275 G CA 0.413 45.517 45.100 0.006 0.000 0.702 275 G HN 0.796 nan 8.290 nan 0.000 0.515 276 R N -1.250 119.243 120.500 -0.012 0.000 2.564 276 R HA 0.520 4.849 4.340 -0.018 0.000 0.284 276 R C 1.097 177.392 176.300 -0.009 0.000 1.031 276 R CA -0.708 55.386 56.100 -0.010 0.000 0.904 276 R CB 1.183 31.480 30.300 -0.005 0.000 1.199 276 R HN 0.105 nan 8.270 nan 0.000 0.443 277 R N 1.459 121.954 120.500 -0.008 0.000 2.096 277 R HA -0.160 4.169 4.340 -0.018 0.000 0.235 277 R C 0.785 177.092 176.300 0.011 0.000 1.127 277 R CA 2.436 58.538 56.100 0.002 0.000 0.968 277 R CB 0.046 30.347 30.300 0.001 0.000 0.861 277 R HN 0.685 nan 8.270 nan 0.000 0.440 278 D N -0.062 120.342 120.400 0.006 0.000 2.350 278 D HA -0.152 4.478 4.640 -0.018 0.000 0.216 278 D C 1.657 177.962 176.300 0.009 0.000 0.968 278 D CA 0.795 54.800 54.000 0.008 0.000 0.894 278 D CB -0.153 40.649 40.800 0.004 0.000 0.909 278 D HN 0.370 nan 8.370 nan 0.000 0.520 279 L N -0.086 121.142 121.223 0.008 0.000 2.554 279 L HA 0.113 4.442 4.340 -0.018 0.000 0.225 279 L C 2.149 179.029 176.870 0.016 0.000 1.104 279 L CA -0.051 54.795 54.840 0.009 0.000 0.866 279 L CB 0.217 42.279 42.059 0.005 0.000 1.047 279 L HN -0.075 nan 8.230 nan 0.000 0.468 280 V N 0.768 120.695 119.914 0.022 0.000 2.287 280 V HA -0.311 3.798 4.120 -0.018 0.000 0.248 280 V C 2.325 178.444 176.094 0.041 0.000 1.053 280 V CA 2.021 64.342 62.300 0.035 0.000 1.027 280 V CB -0.224 31.629 31.823 0.049 0.000 0.646 280 V HN 0.318 nan 8.190 nan 0.000 0.447 281 I N -0.266 120.323 120.570 0.033 0.000 2.233 281 I HA -0.114 4.045 4.170 -0.018 0.000 0.243 281 I C -0.136 175.988 176.117 0.011 0.000 1.093 281 I CA 1.379 62.691 61.300 0.020 0.000 1.380 281 I CB -1.482 36.525 38.000 0.011 0.000 1.067 281 I HN 0.352 nan 8.210 nan 0.000 0.413 282 P HA -0.173 nan 4.420 nan 0.000 0.216 282 P C 1.927 179.231 177.300 0.007 0.000 1.153 282 P CA 1.549 64.650 63.100 0.002 0.000 0.858 282 P CB -0.016 31.686 31.700 0.003 0.000 0.789 283 L N -1.328 119.905 121.223 0.017 0.000 2.141 283 L HA -0.125 4.205 4.340 -0.018 0.000 0.209 283 L C 2.319 179.215 176.870 0.042 0.000 1.094 283 L CA 1.360 56.216 54.840 0.026 0.000 0.763 283 L CB -0.945 41.132 42.059 0.029 0.000 0.908 283 L HN -0.001 nan 8.230 nan 0.000 0.437 284 S N -0.344 115.387 115.700 0.052 0.000 2.368 284 S HA -0.118 4.341 4.470 -0.018 0.000 0.224 284 S C 2.034 176.654 174.600 0.032 0.000 1.029 284 S CA 0.949 59.201 58.200 0.086 0.000 0.988 284 S CB -0.174 63.084 63.200 0.098 0.000 0.838 284 S HN 0.367 nan 8.310 nan 0.000 0.462 285 R N 1.371 121.864 120.500 -0.012 0.000 2.080 285 R HA -0.074 4.256 4.340 -0.018 0.000 0.236 285 R C 2.650 178.920 176.300 -0.050 0.000 1.137 285 R CA 1.407 57.474 56.100 -0.055 0.000 0.943 285 R CB -0.669 29.604 30.300 -0.046 0.000 0.846 285 R HN 0.424 nan 8.270 nan 0.000 0.431 286 A N 1.296 124.105 122.820 -0.018 0.000 1.940 286 A HA -0.167 4.142 4.320 -0.018 0.000 0.219 286 A C 2.386 179.970 177.584 -0.001 0.000 1.176 286 A CA 1.843 53.873 52.037 -0.011 0.000 0.631 286 A CB -0.631 18.370 19.000 0.001 0.000 0.814 286 A HN 0.439 nan 8.150 nan 0.000 0.446 287 A N -0.299 122.540 122.820 0.032 0.000 1.858 287 A HA -0.098 4.211 4.320 -0.018 0.000 0.216 287 A C 2.221 179.850 177.584 0.074 0.000 1.190 287 A CA 1.540 53.628 52.037 0.085 0.000 0.617 287 A CB -0.589 18.513 19.000 0.171 0.000 0.827 287 A HN 0.615 nan 8.150 nan 0.000 0.443 288 I N -0.783 119.760 120.570 -0.046 0.000 2.315 288 I HA -0.171 3.988 4.170 -0.018 0.000 0.248 288 I C 2.628 178.647 176.117 -0.164 0.000 1.117 288 I CA 1.194 62.328 61.300 -0.276 0.000 1.404 288 I CB -0.141 37.328 38.000 -0.886 0.000 1.071 288 I HN 0.334 nan 8.210 nan 0.000 0.419 289 A N -0.171 122.576 122.820 -0.121 0.000 1.902 289 A HA -0.190 4.119 4.320 -0.018 0.000 0.217 289 A C 2.382 179.934 177.584 -0.055 0.000 1.181 289 A CA 1.803 53.789 52.037 -0.086 0.000 0.623 289 A CB -1.127 17.833 19.000 -0.067 0.000 0.818 289 A HN 0.353 nan 8.150 nan 0.000 0.443 290 V N -0.891 119.002 119.914 -0.035 0.000 2.759 290 V HA 0.219 4.328 4.120 -0.018 0.000 0.256 290 V C 1.509 177.583 176.094 -0.033 0.000 1.080 290 V CA 2.058 64.344 62.300 -0.024 0.000 1.101 290 V CB -0.001 31.817 31.823 -0.008 0.000 0.698 290 V HN 1.290 nan 8.190 nan 0.000 0.477 291 G N -1.292 107.482 108.800 -0.042 0.000 2.164 291 G HA2 -0.006 3.943 3.960 -0.018 0.000 0.154 291 G HA3 -0.006 3.943 3.960 -0.018 0.000 0.154 291 G C 0.211 175.024 174.900 -0.145 0.000 1.014 291 G CA 0.045 45.097 45.100 -0.079 0.000 0.683 291 G HN 1.177 nan 8.290 nan 0.000 0.500 292 A N -0.310 122.491 122.820 -0.031 0.000 2.507 292 A HA 0.536 4.845 4.320 -0.018 0.000 0.235 292 A C 0.798 178.385 177.584 0.006 0.000 1.070 292 A CA 1.022 53.053 52.037 -0.010 0.000 0.768 292 A CB 0.093 19.180 19.000 0.145 0.000 1.011 292 A HN 0.620 nan 8.150 nan 0.000 0.502 293 H N 0.118 119.268 119.070 0.134 0.000 2.539 293 H HA 0.406 4.951 4.556 -0.018 0.000 0.267 293 H C 1.056 176.309 175.328 -0.125 0.000 0.982 293 H CA 0.904 57.009 56.048 0.094 0.000 1.146 293 H CB 0.322 30.118 29.762 0.057 0.000 1.382 293 H HN 1.030 nan 8.280 nan 0.000 0.577 294 G N 0.125 108.771 108.800 -0.257 0.000 2.343 294 G HA2 0.274 4.224 3.960 -0.018 0.000 0.289 294 G HA3 0.274 4.224 3.960 -0.018 0.000 0.289 294 G C -1.696 172.928 174.900 -0.461 0.000 1.295 294 G CA -0.489 44.060 45.100 -0.920 0.000 0.869 294 G HN 0.196 nan 8.290 nan 0.000 0.522 295 I N -2.348 117.989 120.570 -0.388 0.000 2.865 295 I HA 0.792 4.952 4.170 -0.018 0.000 0.302 295 I C -0.957 175.156 176.117 -0.008 0.000 1.140 295 I CA -1.496 59.766 61.300 -0.064 0.000 1.021 295 I CB 2.471 40.529 38.000 0.096 0.000 1.233 295 I HN 0.461 nan 8.210 nan 0.000 0.427 296 I N 4.685 125.286 120.570 0.053 0.000 2.355 296 I HA 0.502 4.661 4.170 -0.018 0.000 0.288 296 I C -0.793 175.394 176.117 0.118 0.000 0.999 296 I CA -0.964 60.385 61.300 0.082 0.000 1.163 296 I CB 1.868 39.919 38.000 0.085 0.000 1.316 296 I HN 0.293 nan 8.210 nan 0.000 0.454 297 V N 5.406 125.401 119.914 0.135 0.000 2.487 297 V HA 0.277 4.386 4.120 -0.018 0.000 0.298 297 V C 0.013 176.170 176.094 0.105 0.000 1.028 297 V CA -0.762 61.629 62.300 0.152 0.000 0.860 297 V CB 1.885 33.886 31.823 0.297 0.000 0.991 297 V HN 0.736 nan 8.190 nan 0.000 0.427 298 E N 3.658 123.891 120.200 0.055 0.000 2.223 298 E HA 0.530 4.869 4.350 -0.018 0.000 0.282 298 E C -1.356 175.282 176.600 0.064 0.000 1.046 298 E CA -0.189 56.236 56.400 0.041 0.000 0.857 298 E CB 1.277 30.951 29.700 -0.043 0.000 1.055 298 E HN 0.523 nan 8.360 nan 0.000 0.409 299 V N 4.868 124.815 119.914 0.055 0.000 2.925 299 V HA 0.401 4.510 4.120 -0.018 0.000 0.311 299 V C -0.690 175.491 176.094 0.145 0.000 1.104 299 V CA -0.867 61.477 62.300 0.073 0.000 0.954 299 V CB 1.987 33.740 31.823 -0.117 0.000 1.022 299 V HN 0.719 nan 8.190 nan 0.000 0.427 300 H N 4.974 124.072 119.070 0.046 0.000 3.086 300 H HA 0.324 4.871 4.556 -0.015 0.000 0.353 300 H C -2.529 172.671 175.328 -0.213 0.000 1.134 300 H CA -1.204 54.826 56.048 -0.030 0.000 1.248 300 H CB 3.428 33.164 29.762 -0.043 0.000 1.878 300 H HN 0.353 nan 8.280 nan 0.000 0.527 301 P HA -0.074 nan 4.420 nan 0.000 0.218 301 P C -0.406 176.718 177.300 -0.294 0.000 1.148 301 P CA 1.192 63.791 63.100 -0.835 0.000 0.822 301 P CB 0.746 31.954 31.700 -0.819 0.000 0.784 302 E N -1.143 119.150 120.200 0.155 0.000 3.132 302 E HA 0.188 4.527 4.350 -0.018 0.000 0.241 302 E C -2.253 174.251 176.600 -0.160 0.000 1.196 302 E CA -1.790 54.605 56.400 -0.008 0.000 0.869 302 E CB 1.200 30.883 29.700 -0.030 0.000 1.387 302 E HN 0.067 nan 8.360 nan 0.000 0.393 303 P HA -0.285 nan 4.420 nan 0.000 0.217 303 P C 1.486 178.636 177.300 -0.250 0.000 1.151 303 P CA 1.945 64.882 63.100 -0.272 0.000 0.849 303 P CB 0.309 31.942 31.700 -0.112 0.000 0.787 304 E N -0.054 120.048 120.200 -0.162 0.000 2.153 304 E HA -0.187 4.152 4.350 -0.018 0.000 0.194 304 E C 1.978 178.499 176.600 -0.131 0.000 0.988 304 E CA 2.139 58.467 56.400 -0.120 0.000 0.811 304 E CB -1.633 28.018 29.700 -0.082 0.000 0.746 304 E HN 0.428 nan 8.360 nan 0.000 0.466 305 K N -0.384 119.920 120.400 -0.161 0.000 2.374 305 K HA 0.759 5.069 4.320 -0.018 0.000 0.196 305 K C 1.309 177.806 176.600 -0.172 0.000 1.023 305 K CA 0.572 56.786 56.287 -0.121 0.000 1.103 305 K CB -0.498 31.967 32.500 -0.059 0.000 0.848 305 K HN 0.865 nan 8.250 nan 0.000 0.528 306 A N 0.185 122.778 122.820 -0.378 0.000 2.567 306 A HA 0.493 4.802 4.320 -0.018 0.000 0.240 306 A C 1.922 179.425 177.584 -0.134 0.000 1.053 306 A CA 0.443 52.212 52.037 -0.446 0.000 0.755 306 A CB -0.332 18.309 19.000 -0.597 0.000 0.978 306 A HN 1.223 nan 8.150 nan 0.000 0.507 307 L N 2.729 123.941 121.223 -0.018 0.000 2.034 307 L HA 0.177 4.506 4.340 -0.018 0.000 0.203 307 L C 1.885 178.760 176.870 0.008 0.000 1.074 307 L CA 2.134 56.979 54.840 0.008 0.000 0.748 307 L CB -1.579 40.504 42.059 0.041 0.000 0.905 307 L HN 0.779 nan 8.230 nan 0.000 0.439 308 S N 0.948 116.668 115.700 0.034 0.000 3.072 308 S HA 0.219 4.679 4.470 -0.018 0.000 0.306 308 S C -0.124 174.491 174.600 0.025 0.000 1.207 308 S CA -0.653 57.571 58.200 0.040 0.000 1.008 308 S CB -1.465 61.775 63.200 0.068 0.000 1.390 308 S HN 0.603 nan 8.310 nan 0.000 0.523 309 D N 2.965 123.365 120.400 -0.000 0.000 2.629 309 D HA -0.026 4.603 4.640 -0.018 0.000 0.228 309 D C 0.854 177.132 176.300 -0.038 0.000 1.127 309 D CA 0.701 54.680 54.000 -0.035 0.000 0.855 309 D CB 0.811 41.594 40.800 -0.029 0.000 1.180 309 D HN 0.673 nan 8.370 nan 0.000 0.484 310 G N 1.258 110.003 108.800 -0.091 0.000 4.486 310 G HA2 0.236 4.186 3.960 -0.018 0.000 0.306 310 G HA3 0.236 4.186 3.960 -0.018 0.000 0.306 310 G C 1.235 176.091 174.900 -0.073 0.000 1.331 310 G CA 0.039 45.087 45.100 -0.085 0.000 1.113 310 G HN 0.495 nan 8.290 nan 0.000 0.594 311 K N -0.073 120.295 120.400 -0.054 0.000 2.281 311 K HA -0.101 4.209 4.320 -0.018 0.000 0.203 311 K C 1.976 178.555 176.600 -0.035 0.000 1.046 311 K CA 1.722 57.985 56.287 -0.041 0.000 0.938 311 K CB -0.362 32.121 32.500 -0.029 0.000 0.737 311 K HN 0.546 nan 8.250 nan 0.000 0.458 312 Q N -0.466 119.308 119.800 -0.044 0.000 2.352 312 Q HA 0.180 4.509 4.340 -0.018 0.000 0.212 312 Q C 0.912 176.883 176.000 -0.048 0.000 0.888 312 Q CA 0.064 55.833 55.803 -0.056 0.000 0.934 312 Q CB 0.876 29.549 28.738 -0.108 0.000 1.093 312 Q HN 0.381 nan 8.270 nan 0.000 0.523 313 S N 0.592 116.271 115.700 -0.036 0.000 2.549 313 S HA 0.254 4.714 4.470 -0.018 0.000 0.279 313 S C -0.121 174.502 174.600 0.038 0.000 1.321 313 S CA -0.487 57.715 58.200 0.003 0.000 1.054 313 S CB 0.262 63.468 63.200 0.010 0.000 0.899 313 S HN 0.221 nan 8.310 nan 0.000 0.497 314 L N 4.221 125.501 121.223 0.094 0.000 2.371 314 L HA 0.344 4.673 4.340 -0.018 0.000 0.272 314 L C 0.551 177.511 176.870 0.149 0.000 1.124 314 L CA -0.919 54.005 54.840 0.140 0.000 0.816 314 L CB 0.757 42.962 42.059 0.243 0.000 1.129 314 L HN 0.740 nan 8.230 nan 0.000 0.448 315 D N 0.843 121.314 120.400 0.117 0.000 2.447 315 D HA 0.042 4.671 4.640 -0.018 0.000 0.265 315 D C 0.894 177.331 176.300 0.229 0.000 1.250 315 D CA -0.308 53.738 54.000 0.078 0.000 1.046 315 D CB 0.455 41.242 40.800 -0.021 0.000 1.095 315 D HN 0.189 nan 8.370 nan 0.000 0.555 316 F N -0.723 119.108 119.950 -0.199 0.000 2.186 316 F HA -0.018 4.503 4.527 -0.010 0.000 0.299 316 F C 2.369 178.192 175.800 0.038 0.000 1.090 316 F CA 0.975 58.721 58.000 -0.423 0.000 1.307 316 F CB -1.078 37.354 39.000 -0.947 0.000 1.019 316 F HN 0.412 nan 8.300 nan 0.000 0.489 317 E N 0.640 120.973 120.200 0.222 0.000 2.047 317 E HA -0.142 4.197 4.350 -0.018 0.000 0.191 317 E C 2.309 179.023 176.600 0.191 0.000 0.987 317 E CA 1.060 57.576 56.400 0.192 0.000 0.799 317 E CB -0.499 29.265 29.700 0.107 0.000 0.752 317 E HN 0.345 nan 8.360 nan 0.000 0.449 318 L N -0.377 120.952 121.223 0.176 0.000 2.083 318 L HA -0.142 4.187 4.340 -0.018 0.000 0.209 318 L C 2.294 179.287 176.870 0.206 0.000 1.083 318 L CA 1.137 56.070 54.840 0.155 0.000 0.752 318 L CB -0.421 41.718 42.059 0.133 0.000 0.899 318 L HN 0.197 nan 8.230 nan 0.000 0.433 319 F N 0.923 120.986 119.950 0.189 0.000 2.186 319 F HA -0.221 4.295 4.527 -0.019 0.000 0.299 319 F C 2.596 178.508 175.800 0.188 0.000 1.090 319 F CA 1.638 59.768 58.000 0.217 0.000 1.307 319 F CB -0.120 39.080 39.000 0.332 0.000 1.019 319 F HN -0.107 nan 8.300 nan 0.000 0.489 320 K N 0.269 120.851 120.400 0.302 0.000 2.063 320 K HA -0.292 4.017 4.320 -0.018 0.000 0.208 320 K C 2.144 178.721 176.600 -0.037 0.000 1.048 320 K CA 1.928 58.279 56.287 0.106 0.000 0.928 320 K CB -0.317 32.308 32.500 0.209 0.000 0.713 320 K HN 0.261 nan 8.250 nan 0.000 0.442 321 E N 0.835 121.037 120.200 0.003 0.000 2.077 321 E HA -0.205 4.135 4.350 -0.018 0.000 0.193 321 E C 1.873 178.419 176.600 -0.090 0.000 0.989 321 E CA 1.173 57.556 56.400 -0.028 0.000 0.800 321 E CB -0.370 29.334 29.700 0.007 0.000 0.746 321 E HN 0.317 nan 8.360 nan 0.000 0.452 322 L N -0.038 121.099 121.223 -0.142 0.000 1.989 322 L HA -0.150 4.179 4.340 -0.018 0.000 0.211 322 L C 2.278 179.000 176.870 -0.247 0.000 1.071 322 L CA 1.789 56.512 54.840 -0.194 0.000 0.749 322 L CB -0.961 40.944 42.059 -0.256 0.000 0.890 322 L HN 0.152 nan 8.230 nan 0.000 0.431 323 V N -0.055 119.619 119.914 -0.400 0.000 2.287 323 V HA -0.307 3.802 4.120 -0.018 0.000 0.248 323 V C 2.766 178.770 176.094 -0.150 0.000 1.053 323 V CA 1.837 63.959 62.300 -0.298 0.000 1.027 323 V CB -0.800 30.812 31.823 -0.351 0.000 0.646 323 V HN 0.544 nan 8.190 nan 0.000 0.447 324 Q N 0.021 119.744 119.800 -0.128 0.000 2.061 324 Q HA -0.230 4.099 4.340 -0.018 0.000 0.204 324 Q C 2.199 178.154 176.000 -0.075 0.000 0.984 324 Q CA 1.806 57.561 55.803 -0.080 0.000 0.846 324 Q CB -0.457 28.246 28.738 -0.058 0.000 0.902 324 Q HN 0.723 nan 8.270 nan 0.000 0.421 325 E N -0.390 119.761 120.200 -0.082 0.000 2.106 325 E HA -0.107 4.232 4.350 -0.018 0.000 0.192 325 E C 1.989 178.527 176.600 -0.103 0.000 0.984 325 E CA 0.667 57.020 56.400 -0.079 0.000 0.806 325 E CB -0.017 29.641 29.700 -0.069 0.000 0.750 325 E HN 0.239 nan 8.360 nan 0.000 0.458 326 M N 0.916 120.449 119.600 -0.112 0.000 2.080 326 M HA -0.165 4.305 4.480 -0.018 0.000 0.260 326 M C 1.971 178.189 176.300 -0.137 0.000 1.068 326 M CA 1.623 56.830 55.300 -0.155 0.000 1.109 326 M CB -0.783 31.782 32.600 -0.060 0.000 1.342 326 M HN -0.010 nan 8.290 nan 0.000 0.405 327 K N -0.123 120.230 120.400 -0.078 0.000 2.057 327 K HA -0.150 4.160 4.320 -0.018 0.000 0.207 327 K C 2.170 178.734 176.600 -0.061 0.000 1.049 327 K CA 1.117 57.373 56.287 -0.052 0.000 0.931 327 K CB -0.147 32.333 32.500 -0.033 0.000 0.714 327 K HN 0.259 nan 8.250 nan 0.000 0.440 328 K N 1.111 121.472 120.400 -0.065 0.000 2.032 328 K HA -0.110 4.199 4.320 -0.018 0.000 0.209 328 K C 2.100 178.656 176.600 -0.073 0.000 1.048 328 K CA 1.189 57.441 56.287 -0.059 0.000 0.927 328 K CB -0.054 32.413 32.500 -0.055 0.000 0.712 328 K HN 0.050 nan 8.250 nan 0.000 0.441 329 L N 0.050 121.211 121.223 -0.102 0.000 2.056 329 L HA -0.157 4.172 4.340 -0.018 0.000 0.207 329 L C 2.513 179.305 176.870 -0.130 0.000 1.078 329 L CA 1.086 55.853 54.840 -0.122 0.000 0.749 329 L CB -0.484 41.476 42.059 -0.165 0.000 0.901 329 L HN 0.269 nan 8.230 nan 0.000 0.433 330 A N 0.001 122.732 122.820 -0.149 0.000 1.917 330 A HA -0.324 3.985 4.320 -0.018 0.000 0.219 330 A C 1.961 179.503 177.584 -0.069 0.000 1.182 330 A CA 2.288 54.253 52.037 -0.120 0.000 0.633 330 A CB -0.681 18.268 19.000 -0.085 0.000 0.819 330 A HN 0.470 nan 8.150 nan 0.000 0.448 331 D N -0.195 120.171 120.400 -0.056 0.000 2.097 331 D HA -0.050 4.580 4.640 -0.018 0.000 0.195 331 D C 2.010 178.286 176.300 -0.041 0.000 0.989 331 D CA 1.747 55.724 54.000 -0.039 0.000 0.827 331 D CB -0.287 40.493 40.800 -0.032 0.000 0.966 331 D HN 0.337 nan 8.370 nan 0.000 0.456 332 A N -0.250 122.541 122.820 -0.049 0.000 1.969 332 A HA -0.017 4.292 4.320 -0.018 0.000 0.218 332 A C 2.282 179.839 177.584 -0.046 0.000 1.169 332 A CA 0.913 52.923 52.037 -0.045 0.000 0.635 332 A CB -0.521 18.450 19.000 -0.048 0.000 0.810 332 A HN 0.386 nan 8.150 nan 0.000 0.445 333 L N -1.398 119.791 121.223 -0.057 0.000 2.567 333 L HA 0.247 4.576 4.340 -0.018 0.000 0.225 333 L C 1.511 178.355 176.870 -0.044 0.000 1.119 333 L CA 0.430 55.237 54.840 -0.055 0.000 0.871 333 L CB -0.078 41.934 42.059 -0.077 0.000 1.036 333 L HN 0.513 nan 8.230 nan 0.000 0.459 334 G N 1.432 110.207 108.800 -0.041 0.000 2.221 334 G HA2 -0.233 3.716 3.960 -0.018 0.000 0.265 334 G HA3 -0.233 3.716 3.960 -0.018 0.000 0.265 334 G C 0.120 174.996 174.900 -0.040 0.000 1.041 334 G CA 0.390 45.469 45.100 -0.036 0.000 0.807 334 G HN 0.286 nan 8.290 nan 0.000 0.502 335 V N -3.617 116.275 119.914 -0.036 0.000 2.919 335 V HA 0.957 5.066 4.120 -0.018 0.000 0.316 335 V C -0.049 176.050 176.094 0.007 0.000 1.077 335 V CA -1.689 60.599 62.300 -0.021 0.000 0.977 335 V CB 2.139 33.973 31.823 0.019 0.000 1.039 335 V HN 0.365 nan 8.190 nan 0.000 0.441 336 K N 2.320 122.737 120.400 0.027 0.000 2.293 336 K HA 0.596 4.905 4.320 -0.018 0.000 0.267 336 K C -0.971 175.776 176.600 0.245 0.000 1.010 336 K CA -0.458 55.893 56.287 0.108 0.000 0.875 336 K CB 1.071 33.626 32.500 0.091 0.000 1.106 336 K HN 0.728 nan 8.250 nan 0.000 0.450 337 V N 5.776 125.813 119.914 0.205 0.000 2.521 337 V HA 0.214 4.323 4.120 -0.018 0.000 0.286 337 V C 0.157 176.375 176.094 0.206 0.000 1.034 337 V CA -0.166 62.286 62.300 0.253 0.000 1.045 337 V CB 0.155 32.092 31.823 0.191 0.000 0.974 337 V HN 1.043 nan 8.190 nan 0.000 0.480 338 N N 0.000 118.814 118.700 0.190 0.000 1.763 338 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 338 N CA 0.000 53.116 53.050 0.110 0.000 0.885 338 N CB 0.000 38.529 38.487 0.070 0.000 1.341 338 N HN 0.000 nan 8.380 nan 0.000 0.667