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 3hra_1_A DATA FIRST_RESID 3 DATA SEQUENCE TYEVGALLEA ANQRDTKKVK EILQDTTYQV DEVDTEGNTP LNIAVHNNDI DATA SEQUENCE EIAKALIDRG ADINLQNSIS DSPYLYAGAQ GRTEILAYML KHATPDLNKH DATA SEQUENCE NRYGGNALIP AAEKGHIDNV KLLLEDGRED IDFQNDFGYT ALIEAVGLRE DATA SEQUENCE GNQLYQDIVK LLMENGADQS IKDNSGRTAM DYANQKGYTE ISKILAQYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.673 174.700 -0.045 0.000 1.109 3 T CA 0.000 62.057 62.100 -0.071 0.000 1.349 3 T CB 0.000 68.805 68.868 -0.106 0.000 0.612 4 Y N 2.875 123.235 120.300 0.100 0.000 2.683 4 Y HA 0.271 4.801 4.550 -0.033 0.000 0.340 4 Y C 1.174 177.128 175.900 0.090 0.000 1.245 4 Y CA 0.084 58.269 58.100 0.142 0.000 1.485 4 Y CB 0.294 38.953 38.460 0.331 0.000 1.328 4 Y HN 0.154 nan 8.280 nan 0.000 0.603 5 E N 0.879 121.231 120.200 0.253 0.000 2.349 5 E HA 0.258 4.588 4.350 -0.034 0.000 0.265 5 E C -0.779 175.894 176.600 0.123 0.000 1.064 5 E CA -0.743 55.735 56.400 0.130 0.000 0.886 5 E CB 0.950 30.707 29.700 0.095 0.000 1.036 5 E HN 0.297 nan 8.360 nan 0.000 0.413 6 V N 2.287 122.221 119.914 0.033 0.000 2.644 6 V HA 0.103 4.202 4.120 -0.034 0.000 0.305 6 V C 1.367 177.497 176.094 0.061 0.000 1.053 6 V CA 1.829 64.133 62.300 0.006 0.000 1.186 6 V CB 0.208 32.016 31.823 -0.025 0.000 0.895 6 V HN 1.091 nan 8.190 nan 0.000 0.490 7 G N 3.514 112.372 108.800 0.097 0.000 2.218 7 G HA2 -0.166 3.773 3.960 -0.034 0.000 0.216 7 G HA3 -0.166 3.773 3.960 -0.034 0.000 0.216 7 G C 0.959 175.910 174.900 0.086 0.000 0.994 7 G CA 0.411 45.558 45.100 0.077 0.000 0.637 7 G HN 1.281 nan 8.290 nan 0.000 0.505 8 A N 0.025 122.931 122.820 0.142 0.000 1.883 8 A HA 0.210 4.509 4.320 -0.034 0.000 0.217 8 A C 2.354 179.889 177.584 -0.081 0.000 1.186 8 A CA 2.406 54.474 52.037 0.051 0.000 0.624 8 A CB -0.316 18.727 19.000 0.072 0.000 0.822 8 A HN 1.252 nan 8.150 nan 0.000 0.444 9 L N -0.630 120.539 121.223 -0.090 0.000 2.109 9 L HA 0.030 4.349 4.340 -0.034 0.000 0.207 9 L C 2.273 179.090 176.870 -0.089 0.000 1.086 9 L CA 1.323 56.038 54.840 -0.209 0.000 0.760 9 L CB -0.433 41.461 42.059 -0.277 0.000 0.910 9 L HN 0.391 nan 8.230 nan 0.000 0.437 10 L N -0.533 120.679 121.223 -0.018 0.000 2.042 10 L HA -0.247 4.072 4.340 -0.034 0.000 0.210 10 L C 2.592 179.439 176.870 -0.037 0.000 1.076 10 L CA 1.813 56.639 54.840 -0.024 0.000 0.749 10 L CB -0.545 41.510 42.059 -0.006 0.000 0.893 10 L HN 0.419 nan 8.230 nan 0.000 0.432 11 E N 0.136 120.318 120.200 -0.030 0.000 2.077 11 E HA -0.254 4.076 4.350 -0.034 0.000 0.193 11 E C 2.210 178.782 176.600 -0.046 0.000 0.989 11 E CA 1.167 57.549 56.400 -0.030 0.000 0.800 11 E CB -0.006 29.686 29.700 -0.014 0.000 0.746 11 E HN 0.469 nan 8.360 nan 0.000 0.452 12 A N 1.223 124.001 122.820 -0.071 0.000 1.908 12 A HA -0.135 4.164 4.320 -0.034 0.000 0.218 12 A C 2.373 179.914 177.584 -0.073 0.000 1.181 12 A CA 1.915 53.903 52.037 -0.083 0.000 0.627 12 A CB -0.726 18.196 19.000 -0.130 0.000 0.818 12 A HN 0.419 nan 8.150 nan 0.000 0.445 13 A N 0.063 122.839 122.820 -0.074 0.000 1.898 13 A HA -0.196 4.103 4.320 -0.034 0.000 0.216 13 A C 1.898 179.452 177.584 -0.050 0.000 1.181 13 A CA 1.731 53.731 52.037 -0.062 0.000 0.620 13 A CB -0.825 18.139 19.000 -0.061 0.000 0.819 13 A HN 0.681 nan 8.150 nan 0.000 0.442 14 N N -0.474 118.197 118.700 -0.048 0.000 2.149 14 N HA -0.168 4.551 4.740 -0.034 0.000 0.188 14 N C 1.643 177.133 175.510 -0.033 0.000 1.019 14 N CA 1.319 54.344 53.050 -0.041 0.000 0.857 14 N CB -0.137 38.327 38.487 -0.039 0.000 0.997 14 N HN 0.605 nan 8.380 nan 0.000 0.426 15 Q N 0.300 120.080 119.800 -0.033 0.000 2.444 15 Q HA 0.148 4.467 4.340 -0.034 0.000 0.206 15 Q C -0.327 175.656 176.000 -0.029 0.000 0.948 15 Q CA -0.005 55.781 55.803 -0.028 0.000 0.946 15 Q CB 0.507 29.229 28.738 -0.027 0.000 1.027 15 Q HN 0.185 nan 8.270 nan 0.000 0.513 16 R N 0.609 121.090 120.500 -0.033 0.000 3.641 16 R HA -0.162 4.157 4.340 -0.034 0.000 0.286 16 R C -0.805 175.474 176.300 -0.035 0.000 1.153 16 R CA 0.700 56.781 56.100 -0.031 0.000 0.775 16 R CB -2.468 27.819 30.300 -0.022 0.000 1.215 16 R HN 0.253 nan 8.270 nan 0.000 0.474 17 D N 0.574 120.948 120.400 -0.043 0.000 2.499 17 D HA 0.221 4.840 4.640 -0.034 0.000 0.225 17 D C 0.750 177.017 176.300 -0.055 0.000 1.124 17 D CA -0.117 53.856 54.000 -0.044 0.000 0.938 17 D CB 0.703 41.478 40.800 -0.043 0.000 1.014 17 D HN 0.073 nan 8.370 nan 0.000 0.517 18 T N 2.322 116.845 114.554 -0.050 0.000 2.720 18 T HA -0.173 4.157 4.350 -0.034 0.000 0.268 18 T C 1.768 176.432 174.700 -0.060 0.000 1.037 18 T CA 1.184 63.250 62.100 -0.058 0.000 1.144 18 T CB 0.224 69.061 68.868 -0.051 0.000 0.864 18 T HN 0.394 nan 8.240 nan 0.000 0.444 19 K N 0.682 121.053 120.400 -0.048 0.000 2.057 19 K HA -0.070 4.230 4.320 -0.034 0.000 0.207 19 K C 2.407 178.975 176.600 -0.052 0.000 1.049 19 K CA 1.078 57.339 56.287 -0.044 0.000 0.931 19 K CB -0.127 32.355 32.500 -0.030 0.000 0.714 19 K HN 0.063 nan 8.250 nan 0.000 0.440 20 K N 1.382 121.747 120.400 -0.058 0.000 2.057 20 K HA -0.097 4.203 4.320 -0.034 0.000 0.207 20 K C 1.825 178.346 176.600 -0.131 0.000 1.049 20 K CA 1.057 57.299 56.287 -0.076 0.000 0.931 20 K CB -0.388 32.071 32.500 -0.068 0.000 0.714 20 K HN -0.094 nan 8.250 nan 0.000 0.440 21 V N 1.217 121.052 119.914 -0.131 0.000 2.287 21 V HA -0.306 3.793 4.120 -0.034 0.000 0.248 21 V C 2.136 178.132 176.094 -0.164 0.000 1.053 21 V CA 2.203 64.403 62.300 -0.167 0.000 1.027 21 V CB -0.397 31.349 31.823 -0.129 0.000 0.646 21 V HN 0.368 nan 8.190 nan 0.000 0.447 22 K N -0.406 119.927 120.400 -0.112 0.000 2.097 22 K HA -0.200 4.100 4.320 -0.034 0.000 0.205 22 K C 2.237 178.789 176.600 -0.080 0.000 1.050 22 K CA 1.427 57.661 56.287 -0.088 0.000 0.938 22 K CB -0.199 32.264 32.500 -0.062 0.000 0.718 22 K HN 0.586 nan 8.250 nan 0.000 0.442 23 E N 1.440 121.596 120.200 -0.073 0.000 2.058 23 E HA -0.227 4.102 4.350 -0.034 0.000 0.194 23 E C 1.946 178.512 176.600 -0.057 0.000 0.997 23 E CA 1.325 57.705 56.400 -0.032 0.000 0.801 23 E CB -0.066 29.633 29.700 -0.002 0.000 0.746 23 E HN 0.266 nan 8.360 nan 0.000 0.450 24 I N 0.955 121.382 120.570 -0.240 0.000 2.315 24 I HA -0.261 3.888 4.170 -0.034 0.000 0.248 24 I C 2.410 178.326 176.117 -0.335 0.000 1.117 24 I CA 0.753 61.733 61.300 -0.532 0.000 1.404 24 I CB -0.135 37.289 38.000 -0.958 0.000 1.071 24 I HN 0.191 nan 8.210 nan 0.000 0.419 25 L N 0.412 121.491 121.223 -0.241 0.000 2.362 25 L HA -0.165 4.154 4.340 -0.034 0.000 0.219 25 L C 2.528 179.378 176.870 -0.033 0.000 1.134 25 L CA 0.623 55.383 54.840 -0.134 0.000 0.807 25 L CB -0.543 41.451 42.059 -0.109 0.000 0.927 25 L HN 0.389 nan 8.230 nan 0.000 0.447 26 Q N 0.641 120.434 119.800 -0.012 0.000 2.291 26 Q HA -0.172 4.148 4.340 -0.034 0.000 0.205 26 Q C 0.226 176.268 176.000 0.070 0.000 0.970 26 Q CA 0.759 56.579 55.803 0.029 0.000 0.876 26 Q CB -0.071 28.687 28.738 0.033 0.000 0.935 26 Q HN 0.354 nan 8.270 nan 0.000 0.455 27 D N 0.589 121.059 120.400 0.117 0.000 2.344 27 D HA -0.028 4.591 4.640 -0.034 0.000 0.253 27 D C 0.892 177.283 176.300 0.152 0.000 1.255 27 D CA 0.347 54.453 54.000 0.176 0.000 0.894 27 D CB 1.061 42.067 40.800 0.344 0.000 1.067 27 D HN 0.158 nan 8.370 nan 0.000 0.492 28 T N -0.300 114.317 114.554 0.105 0.000 3.007 28 T HA -0.173 4.157 4.350 -0.034 0.000 0.270 28 T C 1.613 176.367 174.700 0.089 0.000 1.107 28 T CA 1.391 63.540 62.100 0.082 0.000 1.118 28 T CB -0.440 68.460 68.868 0.054 0.000 0.889 28 T HN 0.424 nan 8.240 nan 0.000 0.506 29 T N -2.460 112.159 114.554 0.108 0.000 3.065 29 T HA 0.173 4.502 4.350 -0.034 0.000 0.252 29 T C 0.454 175.207 174.700 0.087 0.000 1.099 29 T CA -0.658 61.489 62.100 0.079 0.000 1.063 29 T CB -0.790 68.113 68.868 0.058 0.000 0.948 29 T HN 0.455 nan 8.240 nan 0.000 0.506 30 Y N 2.813 123.141 120.300 0.047 0.000 2.526 30 Y HA 0.217 4.746 4.550 -0.035 0.000 0.330 30 Y C 0.708 176.614 175.900 0.011 0.000 1.156 30 Y CA -0.474 57.648 58.100 0.036 0.000 1.419 30 Y CB 0.522 38.991 38.460 0.015 0.000 1.250 30 Y HN 0.103 nan 8.280 nan 0.000 0.540 31 Q N 6.110 125.768 119.800 -0.236 0.000 2.344 31 Q HA 0.117 4.436 4.340 -0.034 0.000 0.253 31 Q C 0.789 176.849 176.000 0.099 0.000 1.050 31 Q CA -0.058 55.700 55.803 -0.076 0.000 0.912 31 Q CB 1.003 29.647 28.738 -0.158 0.000 1.258 31 Q HN 0.901 nan 8.270 nan 0.000 0.443 32 V N 0.844 120.862 119.914 0.174 0.000 3.041 32 V HA -0.008 4.091 4.120 -0.034 0.000 0.260 32 V C 0.510 176.670 176.094 0.110 0.000 1.105 32 V CA 1.141 63.556 62.300 0.192 0.000 1.125 32 V CB 0.136 32.022 31.823 0.106 0.000 0.730 32 V HN 0.424 nan 8.190 nan 0.000 0.479 33 D N 1.635 122.075 120.400 0.066 0.000 2.587 33 D HA 0.151 4.770 4.640 -0.034 0.000 0.233 33 D C 0.682 176.995 176.300 0.023 0.000 1.213 33 D CA -0.027 53.995 54.000 0.037 0.000 0.827 33 D CB 0.009 40.823 40.800 0.024 0.000 1.006 33 D HN 0.882 nan 8.370 nan 0.000 0.490 34 E N -0.270 119.950 120.200 0.034 0.000 2.436 34 E HA 0.165 4.495 4.350 -0.034 0.000 0.262 34 E C 0.209 176.815 176.600 0.010 0.000 1.063 34 E CA -0.417 55.992 56.400 0.015 0.000 0.944 34 E CB 1.045 30.762 29.700 0.029 0.000 0.950 34 E HN -0.075 nan 8.360 nan 0.000 0.444 35 V N -0.807 119.106 119.914 -0.003 0.000 2.864 35 V HA 0.399 4.499 4.120 -0.034 0.000 0.314 35 V C -0.479 175.605 176.094 -0.016 0.000 1.073 35 V CA -1.035 61.258 62.300 -0.012 0.000 0.956 35 V CB 1.640 33.454 31.823 -0.014 0.000 1.023 35 V HN 0.900 nan 8.190 nan 0.000 0.435 36 D N 1.113 121.496 120.400 -0.028 0.000 2.511 36 D HA 0.268 4.887 4.640 -0.034 0.000 0.276 36 D C 1.335 177.618 176.300 -0.029 0.000 1.220 36 D CA 0.364 54.346 54.000 -0.030 0.000 1.077 36 D CB 0.440 41.214 40.800 -0.044 0.000 1.126 36 D HN 0.773 nan 8.370 nan 0.000 0.583 37 T N -3.352 111.185 114.554 -0.029 0.000 3.007 37 T HA -0.082 4.247 4.350 -0.034 0.000 0.270 37 T C 0.990 175.674 174.700 -0.027 0.000 1.107 37 T CA 0.988 63.074 62.100 -0.023 0.000 1.118 37 T CB -0.246 68.611 68.868 -0.020 0.000 0.889 37 T HN 0.325 nan 8.240 nan 0.000 0.506 38 E N 0.532 120.708 120.200 -0.040 0.000 2.476 38 E HA 0.415 4.745 4.350 -0.034 0.000 0.196 38 E C 1.425 177.999 176.600 -0.044 0.000 1.029 38 E CA 0.370 56.743 56.400 -0.043 0.000 0.896 38 E CB -0.025 29.637 29.700 -0.064 0.000 1.012 38 E HN 0.573 nan 8.360 nan 0.000 0.475 39 G N 0.990 109.768 108.800 -0.038 0.000 2.148 39 G HA2 -0.287 3.652 3.960 -0.034 0.000 0.254 39 G HA3 -0.287 3.652 3.960 -0.034 0.000 0.254 39 G C -0.039 174.838 174.900 -0.039 0.000 0.981 39 G CA -0.060 45.023 45.100 -0.029 0.000 0.670 39 G HN 0.190 nan 8.290 nan 0.000 0.528 40 N N 1.538 120.198 118.700 -0.067 0.000 2.488 40 N HA 0.444 5.163 4.740 -0.034 0.000 0.274 40 N C 0.926 176.402 175.510 -0.057 0.000 1.111 40 N CA 0.788 53.784 53.050 -0.089 0.000 0.974 40 N CB 1.205 39.588 38.487 -0.172 0.000 1.089 40 N HN 0.583 nan 8.380 nan 0.000 0.465 41 T N -0.617 113.915 114.554 -0.037 0.000 2.847 41 T HA 0.295 4.625 4.350 -0.034 0.000 0.279 41 T C -1.703 172.981 174.700 -0.027 0.000 0.984 41 T CA -1.530 60.560 62.100 -0.016 0.000 0.988 41 T CB 1.249 70.120 68.868 0.004 0.000 1.040 41 T HN 0.126 nan 8.240 nan 0.000 0.528 42 P HA -0.067 nan 4.420 nan 0.000 0.216 42 P C 1.665 178.950 177.300 -0.024 0.000 1.150 42 P CA 0.368 63.451 63.100 -0.028 0.000 0.837 42 P CB -0.066 31.618 31.700 -0.027 0.000 0.786 43 L N -0.253 120.967 121.223 -0.004 0.000 2.017 43 L HA -0.119 4.200 4.340 -0.034 0.000 0.208 43 L C 1.946 178.830 176.870 0.023 0.000 1.073 43 L CA 1.986 56.833 54.840 0.012 0.000 0.745 43 L CB -1.628 40.450 42.059 0.032 0.000 0.894 43 L HN -0.116 nan 8.230 nan 0.000 0.432 44 N N 0.004 118.715 118.700 0.017 0.000 2.149 44 N HA -0.179 4.541 4.740 -0.034 0.000 0.188 44 N C 1.873 177.391 175.510 0.013 0.000 1.019 44 N CA 1.787 54.858 53.050 0.034 0.000 0.857 44 N CB -0.211 38.275 38.487 -0.001 0.000 0.997 44 N HN 0.489 nan 8.380 nan 0.000 0.426 45 I N 0.544 121.070 120.570 -0.072 0.000 2.179 45 I HA -0.244 3.905 4.170 -0.034 0.000 0.242 45 I C 2.270 178.377 176.117 -0.018 0.000 1.088 45 I CA 1.117 62.356 61.300 -0.102 0.000 1.357 45 I CB -0.320 37.622 38.000 -0.097 0.000 1.051 45 I HN 0.077 nan 8.210 nan 0.000 0.409 46 A N 0.322 123.137 122.820 -0.009 0.000 1.940 46 A HA -0.158 4.141 4.320 -0.034 0.000 0.219 46 A C 2.423 180.024 177.584 0.029 0.000 1.176 46 A CA 1.822 53.859 52.037 0.000 0.000 0.631 46 A CB -0.942 18.049 19.000 -0.015 0.000 0.814 46 A HN 0.258 nan 8.150 nan 0.000 0.446 47 V N -0.665 119.282 119.914 0.054 0.000 2.358 47 V HA -0.254 3.846 4.120 -0.034 0.000 0.246 47 V C 2.351 178.483 176.094 0.064 0.000 1.047 47 V CA 2.369 64.711 62.300 0.070 0.000 1.035 47 V CB -1.104 30.776 31.823 0.096 0.000 0.658 47 V HN 0.700 nan 8.190 nan 0.000 0.452 48 H N 0.490 119.467 119.070 -0.154 0.000 2.352 48 H HA -0.100 4.438 4.556 -0.030 0.000 0.299 48 H C 2.190 177.514 175.328 -0.006 0.000 1.097 48 H CA 1.810 57.748 56.048 -0.184 0.000 1.311 48 H CB -0.189 29.374 29.762 -0.333 0.000 1.377 48 H HN 0.337 nan 8.280 nan 0.000 0.504 49 N N 0.451 119.209 118.700 0.096 0.000 2.494 49 N HA -0.099 4.620 4.740 -0.034 0.000 0.182 49 N C 0.155 175.689 175.510 0.040 0.000 1.076 49 N CA 0.471 53.554 53.050 0.055 0.000 0.908 49 N CB -0.131 38.370 38.487 0.023 0.000 0.967 49 N HN 0.310 nan 8.380 nan 0.000 0.449 50 N N 1.480 120.206 118.700 0.042 0.000 2.727 50 N HA -0.177 4.542 4.740 -0.034 0.000 0.249 50 N C -1.633 173.877 175.510 -0.001 0.000 1.048 50 N CA 0.401 53.463 53.050 0.020 0.000 0.714 50 N CB -1.129 37.366 38.487 0.013 0.000 0.959 50 N HN 0.096 nan 8.380 nan 0.000 0.544 51 D N 0.723 121.119 120.400 -0.006 0.000 2.453 51 D HA 0.205 4.824 4.640 -0.034 0.000 0.223 51 D C 1.692 177.966 176.300 -0.043 0.000 1.183 51 D CA -0.317 53.668 54.000 -0.025 0.000 0.933 51 D CB 0.034 40.818 40.800 -0.028 0.000 1.038 51 D HN 0.432 nan 8.370 nan 0.000 0.513 52 I N 0.851 121.390 120.570 -0.052 0.000 2.226 52 I HA -0.268 3.882 4.170 -0.034 0.000 0.245 52 I C 2.264 178.304 176.117 -0.129 0.000 1.100 52 I CA 1.021 62.273 61.300 -0.080 0.000 1.374 52 I CB 0.136 38.094 38.000 -0.071 0.000 1.057 52 I HN 0.201 nan 8.210 nan 0.000 0.413 53 E N 1.567 121.700 120.200 -0.111 0.000 2.106 53 E HA -0.159 4.170 4.350 -0.034 0.000 0.192 53 E C 2.066 178.588 176.600 -0.128 0.000 0.984 53 E CA 1.332 57.653 56.400 -0.132 0.000 0.806 53 E CB -0.210 29.433 29.700 -0.096 0.000 0.750 53 E HN 0.429 nan 8.360 nan 0.000 0.458 54 I N 0.337 120.849 120.570 -0.096 0.000 2.179 54 I HA -0.287 3.862 4.170 -0.034 0.000 0.242 54 I C 2.351 178.415 176.117 -0.089 0.000 1.088 54 I CA 1.117 62.365 61.300 -0.086 0.000 1.357 54 I CB -0.427 37.533 38.000 -0.068 0.000 1.051 54 I HN 0.205 nan 8.210 nan 0.000 0.409 55 A N 0.841 123.609 122.820 -0.086 0.000 1.877 55 A HA -0.235 4.064 4.320 -0.034 0.000 0.216 55 A C 2.307 179.823 177.584 -0.114 0.000 1.186 55 A CA 1.713 53.709 52.037 -0.068 0.000 0.620 55 A CB -0.472 18.503 19.000 -0.041 0.000 0.822 55 A HN 0.322 nan 8.150 nan 0.000 0.443 56 K N -0.300 119.945 120.400 -0.258 0.000 2.057 56 K HA -0.085 4.215 4.320 -0.034 0.000 0.207 56 K C 2.315 178.791 176.600 -0.206 0.000 1.049 56 K CA 1.173 57.175 56.287 -0.474 0.000 0.931 56 K CB -0.368 31.657 32.500 -0.792 0.000 0.714 56 K HN 0.442 nan 8.250 nan 0.000 0.440 57 A N 1.356 124.085 122.820 -0.151 0.000 1.908 57 A HA -0.157 4.143 4.320 -0.034 0.000 0.218 57 A C 2.126 179.682 177.584 -0.047 0.000 1.181 57 A CA 1.384 53.369 52.037 -0.088 0.000 0.627 57 A CB -0.615 18.332 19.000 -0.088 0.000 0.818 57 A HN 0.166 nan 8.150 nan 0.000 0.445 58 L N -0.888 120.310 121.223 -0.041 0.000 2.072 58 L HA -0.096 4.223 4.340 -0.034 0.000 0.205 58 L C 2.443 179.329 176.870 0.026 0.000 1.079 58 L CA 0.979 55.811 54.840 -0.013 0.000 0.752 58 L CB -0.412 41.638 42.059 -0.014 0.000 0.906 58 L HN 0.351 nan 8.230 nan 0.000 0.436 59 I N -0.059 120.543 120.570 0.054 0.000 2.226 59 I HA -0.297 3.853 4.170 -0.034 0.000 0.245 59 I C 1.943 178.124 176.117 0.106 0.000 1.100 59 I CA 1.176 62.545 61.300 0.114 0.000 1.374 59 I CB -0.350 37.786 38.000 0.228 0.000 1.057 59 I HN 0.254 nan 8.210 nan 0.000 0.413 60 D N 0.518 120.973 120.400 0.092 0.000 2.218 60 D HA -0.121 4.498 4.640 -0.034 0.000 0.204 60 D C 1.981 178.304 176.300 0.039 0.000 0.976 60 D CA 0.891 54.927 54.000 0.060 0.000 0.853 60 D CB -0.184 40.636 40.800 0.034 0.000 0.939 60 D HN 0.124 nan 8.370 nan 0.000 0.481 61 R N -0.386 120.131 120.500 0.030 0.000 2.334 61 R HA 0.186 4.505 4.340 -0.034 0.000 0.220 61 R C 0.901 177.222 176.300 0.036 0.000 0.917 61 R CA 0.423 56.539 56.100 0.027 0.000 1.073 61 R CB 0.287 30.596 30.300 0.015 0.000 1.056 61 R HN 0.215 nan 8.270 nan 0.000 0.506 62 G N 0.135 108.959 108.800 0.040 0.000 2.131 62 G HA2 -0.273 3.667 3.960 -0.034 0.000 0.223 62 G HA3 -0.273 3.667 3.960 -0.034 0.000 0.223 62 G C 0.264 175.187 174.900 0.038 0.000 0.990 62 G CA 0.052 45.175 45.100 0.038 0.000 0.671 62 G HN 0.502 nan 8.290 nan 0.000 0.521 63 A N 0.107 122.952 122.820 0.042 0.000 2.540 63 A HA 0.444 4.744 4.320 -0.034 0.000 0.239 63 A C 0.499 178.108 177.584 0.041 0.000 1.061 63 A CA 0.781 52.843 52.037 0.041 0.000 0.758 63 A CB 0.329 19.353 19.000 0.040 0.000 0.991 63 A HN 0.490 nan 8.150 nan 0.000 0.502 64 D N 2.136 122.556 120.400 0.033 0.000 2.336 64 D HA 0.194 4.813 4.640 -0.034 0.000 0.249 64 D C 1.254 177.578 176.300 0.040 0.000 1.213 64 D CA -0.276 53.740 54.000 0.027 0.000 0.870 64 D CB 0.299 41.109 40.800 0.017 0.000 1.076 64 D HN 0.449 nan 8.370 nan 0.000 0.483 65 I N 0.984 121.581 120.570 0.045 0.000 3.176 65 I HA 0.005 4.154 4.170 -0.034 0.000 0.275 65 I C 0.599 176.769 176.117 0.089 0.000 1.298 65 I CA 0.450 61.799 61.300 0.082 0.000 1.445 65 I CB -0.048 38.010 38.000 0.096 0.000 1.075 65 I HN 0.087 nan 8.210 nan 0.000 0.482 66 N N 1.348 120.071 118.700 0.039 0.000 2.203 66 N HA 0.254 4.973 4.740 -0.034 0.000 0.207 66 N C 0.220 175.749 175.510 0.032 0.000 1.130 66 N CA -0.036 53.034 53.050 0.032 0.000 0.861 66 N CB 1.051 39.523 38.487 -0.025 0.000 1.005 66 N HN 0.380 nan 8.380 nan 0.000 0.507 67 L N 2.227 123.471 121.223 0.036 0.000 2.342 67 L HA 0.123 4.443 4.340 -0.034 0.000 0.285 67 L C -0.122 176.769 176.870 0.035 0.000 1.095 67 L CA -0.235 54.620 54.840 0.026 0.000 0.843 67 L CB 0.352 42.423 42.059 0.020 0.000 1.201 67 L HN -0.059 nan 8.230 nan 0.000 0.445 68 Q N 3.356 123.174 119.800 0.030 0.000 2.288 68 Q HA 0.150 4.470 4.340 -0.034 0.000 0.254 68 Q C -0.117 175.898 176.000 0.025 0.000 0.932 68 Q CA -0.573 55.253 55.803 0.038 0.000 0.902 68 Q CB 1.070 29.827 28.738 0.032 0.000 1.203 68 Q HN 0.723 nan 8.270 nan 0.000 0.415 69 N N -0.303 118.415 118.700 0.029 0.000 2.374 69 N HA 0.050 4.769 4.740 -0.034 0.000 0.284 69 N C 0.223 175.738 175.510 0.008 0.000 1.280 69 N CA -0.427 52.627 53.050 0.007 0.000 0.963 69 N CB 0.159 38.639 38.487 -0.011 0.000 1.141 69 N HN 0.316 nan 8.380 nan 0.000 0.565 70 S N -1.110 114.589 115.700 -0.003 0.000 2.507 70 S HA -0.017 4.433 4.470 -0.034 0.000 0.235 70 S C 1.302 175.904 174.600 0.003 0.000 0.988 70 S CA 0.700 58.899 58.200 -0.002 0.000 0.944 70 S CB -0.903 62.293 63.200 -0.007 0.000 0.762 70 S HN 0.668 nan 8.310 nan 0.000 0.526 71 I N -2.534 118.043 120.570 0.012 0.000 3.889 71 I HA 0.444 4.593 4.170 -0.034 0.000 0.332 71 I C 0.201 176.320 176.117 0.004 0.000 1.493 71 I CA -0.314 60.989 61.300 0.005 0.000 1.158 71 I CB 0.086 38.096 38.000 0.017 0.000 1.117 71 I HN -0.049 nan 8.210 nan 0.000 0.411 72 S N 0.314 116.025 115.700 0.017 0.000 3.084 72 S HA -0.160 4.289 4.470 -0.034 0.000 0.277 72 S C -0.047 174.589 174.600 0.061 0.000 1.295 72 S CA 1.152 59.368 58.200 0.028 0.000 1.170 72 S CB -1.465 61.740 63.200 0.009 0.000 1.412 72 S HN 0.737 nan 8.310 nan 0.000 0.669 73 D N 2.548 123.003 120.400 0.091 0.000 2.316 73 D HA 0.443 5.062 4.640 -0.034 0.000 0.245 73 D C 0.464 176.845 176.300 0.135 0.000 1.171 73 D CA 0.259 54.348 54.000 0.148 0.000 0.856 73 D CB 1.250 42.198 40.800 0.248 0.000 1.090 73 D HN 0.486 nan 8.370 nan 0.000 0.476 74 S N 2.402 118.182 115.700 0.134 0.000 2.669 74 S HA 0.396 4.846 4.470 -0.034 0.000 0.270 74 S C -1.794 172.907 174.600 0.168 0.000 1.225 74 S CA -1.108 57.171 58.200 0.131 0.000 0.991 74 S CB 1.751 65.030 63.200 0.131 0.000 0.987 74 S HN 0.046 nan 8.310 nan 0.000 0.552 75 P HA -0.129 nan 4.420 nan 0.000 0.216 75 P C 1.160 178.574 177.300 0.190 0.000 1.153 75 P CA 1.182 64.378 63.100 0.161 0.000 0.858 75 P CB -0.192 31.588 31.700 0.132 0.000 0.789 76 Y N 0.262 120.607 120.300 0.075 0.000 2.114 76 Y HA -0.180 4.354 4.550 -0.027 0.000 0.284 76 Y C 2.118 178.052 175.900 0.057 0.000 1.143 76 Y CA 1.518 59.652 58.100 0.056 0.000 1.135 76 Y CB -1.139 37.339 38.460 0.030 0.000 0.980 76 Y HN -0.223 nan 8.280 nan 0.000 0.499 77 L N -1.250 119.982 121.223 0.015 0.000 2.083 77 L HA -0.251 4.068 4.340 -0.034 0.000 0.209 77 L C 2.275 179.101 176.870 -0.073 0.000 1.083 77 L CA 1.779 56.575 54.840 -0.074 0.000 0.752 77 L CB -0.718 41.387 42.059 0.077 0.000 0.899 77 L HN 0.313 nan 8.230 nan 0.000 0.433 78 Y N 0.154 120.397 120.300 -0.096 0.000 2.184 78 Y HA -0.211 4.327 4.550 -0.020 0.000 0.290 78 Y C 2.512 178.309 175.900 -0.171 0.000 1.129 78 Y CA 1.263 59.282 58.100 -0.135 0.000 1.144 78 Y CB -0.179 38.173 38.460 -0.180 0.000 0.995 78 Y HN 0.104 nan 8.280 nan 0.000 0.513 79 A N 0.082 122.905 122.820 0.006 0.000 1.908 79 A HA -0.171 4.128 4.320 -0.034 0.000 0.218 79 A C 2.435 179.892 177.584 -0.211 0.000 1.181 79 A CA 1.943 53.935 52.037 -0.075 0.000 0.627 79 A CB -1.711 17.282 19.000 -0.012 0.000 0.818 79 A HN 0.592 nan 8.150 nan 0.000 0.445 80 G N -0.701 107.927 108.800 -0.287 0.000 2.414 80 G HA2 0.025 3.964 3.960 -0.034 0.000 0.215 80 G HA3 0.025 3.964 3.960 -0.034 0.000 0.215 80 G C 1.791 176.566 174.900 -0.209 0.000 1.188 80 G CA 1.482 46.413 45.100 -0.281 0.000 0.783 80 G HN 0.851 nan 8.290 nan 0.000 0.537 81 A N -0.412 122.278 122.820 -0.217 0.000 1.940 81 A HA -0.032 4.267 4.320 -0.034 0.000 0.219 81 A C 2.172 179.658 177.584 -0.164 0.000 1.176 81 A CA 1.724 53.671 52.037 -0.150 0.000 0.631 81 A CB -0.131 18.765 19.000 -0.173 0.000 0.814 81 A HN 0.343 nan 8.150 nan 0.000 0.446 82 Q N -1.715 117.841 119.800 -0.407 0.000 2.198 82 Q HA 0.261 4.581 4.340 -0.034 0.000 0.209 82 Q C 0.849 176.402 176.000 -0.746 0.000 0.848 82 Q CA 0.582 56.098 55.803 -0.479 0.000 0.974 82 Q CB 0.423 28.724 28.738 -0.729 0.000 1.115 82 Q HN 0.961 nan 8.270 nan 0.000 0.494 83 G N 2.211 110.467 108.800 -0.908 0.000 2.147 83 G HA2 -0.248 3.691 3.960 -0.034 0.000 0.244 83 G HA3 -0.248 3.691 3.960 -0.034 0.000 0.244 83 G C 0.057 174.717 174.900 -0.400 0.000 1.005 83 G CA -0.234 44.288 45.100 -0.964 0.000 0.713 83 G HN 0.132 nan 8.290 nan 0.000 0.515 84 R N 1.024 121.365 120.500 -0.265 0.000 3.268 84 R HA 0.261 4.580 4.340 -0.034 0.000 0.217 84 R C 1.511 177.762 176.300 -0.081 0.000 1.568 84 R CA 0.594 56.621 56.100 -0.123 0.000 1.322 84 R CB -0.581 29.685 30.300 -0.058 0.000 1.280 84 R HN 0.338 nan 8.270 nan 0.000 0.667 85 T N 0.867 115.375 114.554 -0.076 0.000 2.708 85 T HA -0.148 4.181 4.350 -0.034 0.000 0.266 85 T C 1.333 176.037 174.700 0.006 0.000 1.037 85 T CA 1.449 63.526 62.100 -0.037 0.000 1.146 85 T CB 0.168 69.017 68.868 -0.030 0.000 0.865 85 T HN 0.416 nan 8.240 nan 0.000 0.435 86 E N 1.029 121.235 120.200 0.010 0.000 2.058 86 E HA -0.044 4.286 4.350 -0.034 0.000 0.194 86 E C 2.117 178.760 176.600 0.071 0.000 0.997 86 E CA 0.930 57.352 56.400 0.036 0.000 0.801 86 E CB -0.453 29.254 29.700 0.011 0.000 0.746 86 E HN 0.475 nan 8.360 nan 0.000 0.450 87 I N 0.234 120.832 120.570 0.047 0.000 2.252 87 I HA -0.218 3.931 4.170 -0.034 0.000 0.245 87 I C 2.236 178.437 176.117 0.140 0.000 1.102 87 I CA 0.480 61.829 61.300 0.082 0.000 1.385 87 I CB -0.161 37.868 38.000 0.047 0.000 1.064 87 I HN 0.131 nan 8.210 nan 0.000 0.414 88 L N 1.343 122.618 121.223 0.087 0.000 2.017 88 L HA -0.167 4.152 4.340 -0.034 0.000 0.208 88 L C 2.608 179.555 176.870 0.130 0.000 1.073 88 L CA 2.189 57.084 54.840 0.093 0.000 0.745 88 L CB -0.850 41.216 42.059 0.011 0.000 0.894 88 L HN 0.193 nan 8.230 nan 0.000 0.432 89 A N -1.469 121.419 122.820 0.113 0.000 1.908 89 A HA -0.318 3.981 4.320 -0.034 0.000 0.218 89 A C 2.319 180.000 177.584 0.162 0.000 1.181 89 A CA 2.080 54.186 52.037 0.114 0.000 0.627 89 A CB -1.275 17.785 19.000 0.099 0.000 0.818 89 A HN 0.623 nan 8.150 nan 0.000 0.445 90 Y N -0.128 120.232 120.300 0.100 0.000 2.145 90 Y HA -0.195 4.333 4.550 -0.036 0.000 0.286 90 Y C 2.478 178.492 175.900 0.190 0.000 1.145 90 Y CA 2.143 60.347 58.100 0.173 0.000 1.148 90 Y CB -0.297 38.232 38.460 0.115 0.000 0.981 90 Y HN 0.286 nan 8.280 nan 0.000 0.507 91 M N -0.709 119.050 119.600 0.265 0.000 2.108 91 M HA -0.268 4.191 4.480 -0.034 0.000 0.261 91 M C 2.056 178.402 176.300 0.077 0.000 1.066 91 M CA 1.697 57.109 55.300 0.186 0.000 1.107 91 M CB -0.521 32.231 32.600 0.254 0.000 1.356 91 M HN 0.260 nan 8.290 nan 0.000 0.406 92 L N -0.365 120.906 121.223 0.080 0.000 2.275 92 L HA -0.189 4.130 4.340 -0.034 0.000 0.215 92 L C 2.145 178.963 176.870 -0.086 0.000 1.119 92 L CA 1.108 55.958 54.840 0.016 0.000 0.790 92 L CB -0.421 41.668 42.059 0.050 0.000 0.919 92 L HN 0.304 nan 8.230 nan 0.000 0.443 93 K N -1.436 118.865 120.400 -0.165 0.000 2.276 93 K HA 0.048 4.347 4.320 -0.034 0.000 0.198 93 K C 0.988 177.229 176.600 -0.599 0.000 1.052 93 K CA 0.563 56.611 56.287 -0.397 0.000 0.984 93 K CB 0.282 32.459 32.500 -0.538 0.000 0.836 93 K HN 0.320 nan 8.250 nan 0.000 0.490 94 H N -0.906 118.004 119.070 -0.267 0.000 2.784 94 H HA 0.392 4.927 4.556 -0.035 0.000 0.273 94 H C -0.447 174.808 175.328 -0.122 0.000 1.112 94 H CA -0.194 55.701 56.048 -0.254 0.000 1.162 94 H CB 1.331 30.804 29.762 -0.483 0.000 1.586 94 H HN 0.104 nan 8.280 nan 0.000 0.548 95 A N -0.303 122.505 122.820 -0.021 0.000 2.567 95 A HA 0.687 4.986 4.320 -0.034 0.000 0.289 95 A C -0.946 176.594 177.584 -0.075 0.000 1.177 95 A CA -0.733 51.292 52.037 -0.019 0.000 0.694 95 A CB 1.165 20.178 19.000 0.021 0.000 1.292 95 A HN 0.060 nan 8.150 nan 0.000 0.425 96 T N 2.866 117.363 114.554 -0.095 0.000 2.864 96 T HA 0.572 4.902 4.350 -0.034 0.000 0.310 96 T C -2.819 171.752 174.700 -0.214 0.000 1.040 96 T CA -0.747 61.272 62.100 -0.136 0.000 0.977 96 T CB 1.033 69.843 68.868 -0.097 0.000 0.976 96 T HN 0.393 nan 8.240 nan 0.000 0.459 97 P HA 0.194 nan 4.420 nan 0.000 0.271 97 P C -0.522 176.564 177.300 -0.357 0.000 1.216 97 P CA -0.381 62.352 63.100 -0.612 0.000 0.776 97 P CB 0.517 31.546 31.700 -1.119 0.000 0.881 98 D N 2.737 122.967 120.400 -0.284 0.000 2.396 98 D HA 0.101 4.720 4.640 -0.034 0.000 0.225 98 D C 0.717 176.917 176.300 -0.166 0.000 1.121 98 D CA -0.159 53.737 54.000 -0.173 0.000 0.853 98 D CB 0.319 41.045 40.800 -0.122 0.000 1.043 98 D HN 0.240 nan 8.370 nan 0.000 0.500 99 L N 3.036 124.171 121.223 -0.146 0.000 2.599 99 L HA 0.077 4.397 4.340 -0.034 0.000 0.230 99 L C 1.220 177.985 176.870 -0.176 0.000 1.141 99 L CA 0.050 54.809 54.840 -0.134 0.000 0.877 99 L CB -0.168 41.833 42.059 -0.096 0.000 1.009 99 L HN 0.253 nan 8.230 nan 0.000 0.447 100 N N 0.389 118.974 118.700 -0.192 0.000 2.336 100 N HA 0.045 4.764 4.740 -0.034 0.000 0.189 100 N C 0.166 175.371 175.510 -0.509 0.000 1.113 100 N CA 0.402 53.305 53.050 -0.245 0.000 0.858 100 N CB 0.431 38.867 38.487 -0.086 0.000 0.970 100 N HN 0.345 nan 8.380 nan 0.000 0.471 101 K N 1.246 121.370 120.400 -0.460 0.000 2.211 101 K HA 0.255 4.554 4.320 -0.034 0.000 0.275 101 K C -0.479 175.852 176.600 -0.449 0.000 1.024 101 K CA -0.363 55.699 56.287 -0.375 0.000 0.887 101 K CB 1.108 33.526 32.500 -0.137 0.000 1.084 101 K HN 0.093 nan 8.250 nan 0.000 0.463 102 H N 0.875 119.980 119.070 0.059 0.000 2.771 102 H HA 0.155 4.689 4.556 -0.036 0.000 0.367 102 H C 0.002 175.372 175.328 0.069 0.000 1.172 102 H CA -1.084 55.012 56.048 0.080 0.000 1.186 102 H CB 1.408 31.252 29.762 0.138 0.000 1.790 102 H HN 0.658 nan 8.280 nan 0.000 0.556 103 N N -0.023 118.804 118.700 0.212 0.000 2.322 103 N HA -0.024 4.695 4.740 -0.034 0.000 0.270 103 N C 1.175 176.704 175.510 0.032 0.000 1.286 103 N CA -0.517 52.598 53.050 0.109 0.000 0.948 103 N CB 0.833 39.389 38.487 0.115 0.000 1.164 103 N HN 0.656 nan 8.380 nan 0.000 0.551 104 R N -1.529 118.895 120.500 -0.127 0.000 2.241 104 R HA -0.135 4.184 4.340 -0.034 0.000 0.224 104 R C 0.279 176.377 176.300 -0.337 0.000 1.101 104 R CA 1.337 57.265 56.100 -0.286 0.000 0.995 104 R CB -0.696 29.320 30.300 -0.475 0.000 0.870 104 R HN 0.714 nan 8.270 nan 0.000 0.463 105 Y N 0.073 120.421 120.300 0.081 0.000 2.555 105 Y HA 0.341 4.872 4.550 -0.030 0.000 0.259 105 Y C 1.289 177.153 175.900 -0.061 0.000 1.179 105 Y CA -0.093 58.014 58.100 0.011 0.000 1.230 105 Y CB 1.190 39.760 38.460 0.184 0.000 1.146 105 Y HN 0.338 nan 8.280 nan 0.000 0.526 106 G N 0.473 109.340 108.800 0.112 0.000 2.143 106 G HA2 -0.233 3.706 3.960 -0.034 0.000 0.248 106 G HA3 -0.233 3.706 3.960 -0.034 0.000 0.248 106 G C 0.565 175.567 174.900 0.170 0.000 0.991 106 G CA -0.020 45.129 45.100 0.081 0.000 0.689 106 G HN 0.677 nan 8.290 nan 0.000 0.522 107 G N -0.276 108.694 108.800 0.284 0.000 2.535 107 G HA2 0.657 4.597 3.960 -0.034 0.000 0.303 107 G HA3 0.657 4.597 3.960 -0.034 0.000 0.303 107 G C 0.312 175.423 174.900 0.350 0.000 1.237 107 G CA 0.225 45.553 45.100 0.381 0.000 0.986 107 G HN 0.803 nan 8.290 nan 0.000 0.494 108 N N -1.574 117.275 118.700 0.248 0.000 2.867 108 N HA 0.499 5.218 4.740 -0.034 0.000 0.326 108 N C 1.188 176.735 175.510 0.061 0.000 1.355 108 N CA 0.052 53.148 53.050 0.077 0.000 0.830 108 N CB 0.454 38.841 38.487 -0.166 0.000 1.152 108 N HN 0.466 nan 8.380 nan 0.000 0.569 109 A N -1.014 121.800 122.820 -0.010 0.000 2.016 109 A HA 0.073 4.372 4.320 -0.034 0.000 0.217 109 A C 1.884 179.440 177.584 -0.047 0.000 1.162 109 A CA 0.735 52.703 52.037 -0.115 0.000 0.662 109 A CB -0.754 18.012 19.000 -0.390 0.000 0.812 109 A HN 0.491 nan 8.150 nan 0.000 0.450 110 L N -0.055 121.173 121.223 0.010 0.000 2.095 110 L HA 0.076 4.396 4.340 -0.034 0.000 0.204 110 L C 2.103 179.015 176.870 0.069 0.000 1.080 110 L CA 1.348 56.210 54.840 0.036 0.000 0.759 110 L CB -0.479 41.611 42.059 0.052 0.000 0.914 110 L HN 0.399 nan 8.230 nan 0.000 0.439 111 I N 0.717 121.355 120.570 0.113 0.000 2.118 111 I HA -0.228 3.921 4.170 -0.034 0.000 0.241 111 I C -0.343 175.836 176.117 0.103 0.000 1.070 111 I CA 1.620 63.000 61.300 0.133 0.000 1.327 111 I CB -1.700 36.423 38.000 0.205 0.000 1.034 111 I HN 0.271 nan 8.210 nan 0.000 0.405 112 P HA -0.085 nan 4.420 nan 0.000 0.219 112 P C 1.417 178.760 177.300 0.072 0.000 1.150 112 P CA 1.655 64.804 63.100 0.083 0.000 0.814 112 P CB -0.064 31.684 31.700 0.081 0.000 0.787 113 A N 0.686 123.545 122.820 0.065 0.000 1.908 113 A HA -0.135 4.165 4.320 -0.034 0.000 0.218 113 A C 2.428 180.050 177.584 0.064 0.000 1.181 113 A CA 2.417 54.512 52.037 0.098 0.000 0.627 113 A CB -1.573 17.455 19.000 0.047 0.000 0.818 113 A HN 0.229 nan 8.150 nan 0.000 0.445 114 A N -0.747 122.103 122.820 0.050 0.000 1.898 114 A HA -0.144 4.155 4.320 -0.034 0.000 0.216 114 A C 2.095 179.738 177.584 0.099 0.000 1.181 114 A CA 1.679 53.745 52.037 0.049 0.000 0.620 114 A CB -0.484 18.547 19.000 0.052 0.000 0.819 114 A HN 0.556 nan 8.150 nan 0.000 0.442 115 E N 0.553 120.795 120.200 0.071 0.000 2.110 115 E HA -0.185 4.144 4.350 -0.034 0.000 0.193 115 E C 1.346 177.999 176.600 0.088 0.000 0.988 115 E CA 1.336 57.766 56.400 0.050 0.000 0.804 115 E CB -0.135 29.555 29.700 -0.017 0.000 0.745 115 E HN 0.624 nan 8.360 nan 0.000 0.458 116 K N -0.914 119.484 120.400 -0.002 0.000 2.444 116 K HA 0.094 4.394 4.320 -0.034 0.000 0.193 116 K C 0.909 177.273 176.600 -0.393 0.000 1.024 116 K CA 0.463 56.657 56.287 -0.154 0.000 1.077 116 K CB 0.336 32.739 32.500 -0.161 0.000 0.833 116 K HN 0.287 nan 8.250 nan 0.000 0.517 117 G N 1.674 110.332 108.800 -0.238 0.000 2.143 117 G HA2 -0.282 3.658 3.960 -0.034 0.000 0.248 117 G HA3 -0.282 3.658 3.960 -0.034 0.000 0.248 117 G C -0.496 174.174 174.900 -0.383 0.000 0.991 117 G CA -0.083 44.753 45.100 -0.440 0.000 0.689 117 G HN 0.580 nan 8.290 nan 0.000 0.522 118 H N -0.217 118.796 119.070 -0.095 0.000 2.855 118 H HA 0.458 5.025 4.556 0.018 0.000 0.238 118 H C 1.782 177.061 175.328 -0.082 0.000 1.847 118 H CA -0.023 55.974 56.048 -0.085 0.000 1.368 118 H CB 0.388 30.106 29.762 -0.073 0.000 1.758 118 H HN 0.356 nan 8.280 nan 0.000 0.546 119 I N 0.745 121.303 120.570 -0.020 0.000 2.361 119 I HA -0.255 3.894 4.170 -0.034 0.000 0.251 119 I C 1.184 177.295 176.117 -0.010 0.000 1.133 119 I CA 1.300 62.575 61.300 -0.041 0.000 1.413 119 I CB 0.207 38.155 38.000 -0.086 0.000 1.073 119 I HN 0.560 nan 8.210 nan 0.000 0.424 120 D N 0.825 121.227 120.400 0.003 0.000 2.144 120 D HA -0.171 4.448 4.640 -0.034 0.000 0.199 120 D C 1.792 178.095 176.300 0.004 0.000 0.984 120 D CA 1.082 55.084 54.000 0.002 0.000 0.834 120 D CB -0.374 40.427 40.800 0.001 0.000 0.955 120 D HN 0.381 nan 8.370 nan 0.000 0.465 121 N N 0.231 118.937 118.700 0.010 0.000 2.120 121 N HA -0.107 4.612 4.740 -0.034 0.000 0.188 121 N C 2.013 177.525 175.510 0.003 0.000 1.024 121 N CA 0.393 53.440 53.050 -0.004 0.000 0.852 121 N CB -0.402 38.072 38.487 -0.021 0.000 1.003 121 N HN 0.025 nan 8.380 nan 0.000 0.424 122 V N 1.309 121.230 119.914 0.012 0.000 2.287 122 V HA -0.261 3.838 4.120 -0.034 0.000 0.248 122 V C 2.084 178.182 176.094 0.008 0.000 1.053 122 V CA 1.619 63.924 62.300 0.009 0.000 1.027 122 V CB -0.416 31.409 31.823 0.003 0.000 0.646 122 V HN 0.338 nan 8.190 nan 0.000 0.447 123 K N -0.577 119.825 120.400 0.004 0.000 2.026 123 K HA -0.187 4.112 4.320 -0.034 0.000 0.208 123 K C 2.106 178.712 176.600 0.010 0.000 1.048 123 K CA 1.334 57.624 56.287 0.005 0.000 0.929 123 K CB -0.421 32.080 32.500 0.001 0.000 0.713 123 K HN 0.187 nan 8.250 nan 0.000 0.439 124 L N 1.223 122.452 121.223 0.011 0.000 2.012 124 L HA -0.182 4.138 4.340 -0.034 0.000 0.210 124 L C 2.070 178.956 176.870 0.026 0.000 1.073 124 L CA 1.615 56.466 54.840 0.018 0.000 0.748 124 L CB -0.511 41.559 42.059 0.019 0.000 0.891 124 L HN 0.163 nan 8.230 nan 0.000 0.431 125 L N -1.838 119.401 121.223 0.027 0.000 2.093 125 L HA -0.218 4.102 4.340 -0.034 0.000 0.208 125 L C 2.405 179.296 176.870 0.035 0.000 1.085 125 L CA 0.865 55.729 54.840 0.040 0.000 0.755 125 L CB -0.479 41.600 42.059 0.033 0.000 0.904 125 L HN 0.245 nan 8.230 nan 0.000 0.435 126 L N -0.545 120.693 121.223 0.025 0.000 2.046 126 L HA -0.200 4.120 4.340 -0.034 0.000 0.208 126 L C 2.556 179.437 176.870 0.019 0.000 1.077 126 L CA 1.373 56.226 54.840 0.022 0.000 0.747 126 L CB -0.500 41.569 42.059 0.015 0.000 0.896 126 L HN 0.295 nan 8.230 nan 0.000 0.432 127 E N -0.272 119.938 120.200 0.016 0.000 2.047 127 E HA -0.157 4.172 4.350 -0.034 0.000 0.191 127 E C 0.312 176.918 176.600 0.010 0.000 0.987 127 E CA 1.073 57.480 56.400 0.012 0.000 0.799 127 E CB 0.166 29.872 29.700 0.009 0.000 0.752 127 E HN 0.389 nan 8.360 nan 0.000 0.449 128 D N -1.624 118.784 120.400 0.014 0.000 2.865 128 D HA 0.142 4.761 4.640 -0.034 0.000 0.347 128 D C 0.411 176.723 176.300 0.019 0.000 1.498 128 D CA 0.057 54.061 54.000 0.008 0.000 0.787 128 D CB 1.063 41.862 40.800 -0.003 0.000 1.190 128 D HN 0.179 nan 8.370 nan 0.000 0.445 129 G N 0.118 108.937 108.800 0.032 0.000 2.724 129 G HA2 0.003 3.943 3.960 -0.034 0.000 0.205 129 G HA3 0.003 3.943 3.960 -0.034 0.000 0.205 129 G C 1.170 176.094 174.900 0.039 0.000 1.112 129 G CA 0.093 45.228 45.100 0.059 0.000 0.793 129 G HN 0.233 nan 8.290 nan 0.000 0.526 130 R N -0.692 119.821 120.500 0.021 0.000 3.590 130 R HA -0.136 4.183 4.340 -0.034 0.000 0.463 130 R C -0.414 175.895 176.300 0.015 0.000 0.657 130 R CA 0.913 57.017 56.100 0.008 0.000 1.512 130 R CB -1.474 28.817 30.300 -0.015 0.000 2.154 130 R HN 0.394 nan 8.270 nan 0.000 0.409 131 E N 2.013 122.231 120.200 0.030 0.000 2.502 131 E HA -0.068 4.261 4.350 -0.034 0.000 0.261 131 E C -0.144 176.478 176.600 0.037 0.000 0.974 131 E CA 0.414 56.827 56.400 0.021 0.000 0.936 131 E CB 0.353 30.077 29.700 0.040 0.000 0.926 131 E HN 0.133 nan 8.360 nan 0.000 0.459 132 D N 2.874 123.303 120.400 0.049 0.000 2.339 132 D HA -0.012 4.608 4.640 -0.034 0.000 0.256 132 D C 0.915 177.295 176.300 0.134 0.000 1.214 132 D CA -0.117 53.947 54.000 0.106 0.000 0.877 132 D CB 0.424 41.330 40.800 0.176 0.000 1.111 132 D HN 0.478 nan 8.370 nan 0.000 0.478 133 I N 2.736 123.364 120.570 0.097 0.000 2.567 133 I HA -0.196 3.954 4.170 -0.034 0.000 0.257 133 I C 0.409 176.592 176.117 0.110 0.000 1.184 133 I CA 1.012 62.365 61.300 0.089 0.000 1.451 133 I CB 0.324 38.355 38.000 0.052 0.000 1.089 133 I HN 0.293 nan 8.210 nan 0.000 0.441 134 D N 0.079 120.554 120.400 0.124 0.000 2.368 134 D HA 0.058 4.677 4.640 -0.034 0.000 0.218 134 D C 0.151 176.534 176.300 0.138 0.000 1.112 134 D CA -0.082 53.983 54.000 0.108 0.000 0.834 134 D CB -0.049 40.796 40.800 0.074 0.000 0.953 134 D HN 0.141 nan 8.370 nan 0.000 0.505 135 F N 2.018 121.993 119.950 0.041 0.000 2.553 135 F HA 0.085 4.588 4.527 -0.040 0.000 0.356 135 F C 0.518 176.341 175.800 0.037 0.000 1.142 135 F CA 0.297 58.318 58.000 0.035 0.000 1.322 135 F CB 0.552 39.580 39.000 0.046 0.000 1.126 135 F HN -0.224 nan 8.300 nan 0.000 0.599 136 Q N 4.590 123.971 119.800 -0.698 0.000 2.365 136 Q HA 0.289 4.609 4.340 -0.034 0.000 0.269 136 Q C -0.530 175.144 176.000 -0.542 0.000 1.061 136 Q CA -1.031 54.528 55.803 -0.406 0.000 0.816 136 Q CB 1.976 30.545 28.738 -0.281 0.000 1.325 136 Q HN 0.809 nan 8.270 nan 0.000 0.446 137 N N 0.319 118.926 118.700 -0.156 0.000 2.443 137 N HA 0.124 4.844 4.740 -0.034 0.000 0.294 137 N C -0.359 175.007 175.510 -0.240 0.000 1.289 137 N CA -0.659 52.326 53.050 -0.109 0.000 0.966 137 N CB 0.593 39.154 38.487 0.124 0.000 1.122 137 N HN 0.361 nan 8.380 nan 0.000 0.569 138 D N -0.663 119.523 120.400 -0.356 0.000 2.263 138 D HA -0.055 4.564 4.640 -0.034 0.000 0.208 138 D C 1.059 176.998 176.300 -0.600 0.000 0.971 138 D CA 1.141 54.833 54.000 -0.513 0.000 0.867 138 D CB -0.265 40.160 40.800 -0.625 0.000 0.929 138 D HN 0.449 nan 8.370 nan 0.000 0.492 139 F N -0.672 119.097 119.950 -0.301 0.000 2.789 139 F HA 0.275 4.787 4.527 -0.025 0.000 0.300 139 F C 2.049 177.563 175.800 -0.477 0.000 1.132 139 F CA 0.360 58.045 58.000 -0.524 0.000 1.404 139 F CB -0.042 38.304 39.000 -1.091 0.000 1.114 139 F HN -0.010 nan 8.300 nan 0.000 0.584 140 G N -0.516 108.180 108.800 -0.173 0.000 2.176 140 G HA2 -0.306 3.633 3.960 -0.034 0.000 0.253 140 G HA3 -0.306 3.633 3.960 -0.034 0.000 0.253 140 G C 0.126 175.076 174.900 0.084 0.000 0.979 140 G CA -0.435 44.625 45.100 -0.067 0.000 0.641 140 G HN 0.439 nan 8.290 nan 0.000 0.530 141 Y N 2.046 122.397 120.300 0.086 0.000 2.359 141 Y HA 0.400 4.935 4.550 -0.026 0.000 0.330 141 Y C 1.634 177.558 175.900 0.041 0.000 1.143 141 Y CA -0.113 58.025 58.100 0.064 0.000 1.318 141 Y CB 0.835 39.333 38.460 0.063 0.000 1.234 141 Y HN 0.280 nan 8.280 nan 0.000 0.522 142 T N -1.237 113.437 114.554 0.201 0.000 2.897 142 T HA 0.492 4.821 4.350 -0.034 0.000 0.278 142 T C 1.183 175.951 174.700 0.113 0.000 0.981 142 T CA -0.384 61.797 62.100 0.135 0.000 0.973 142 T CB 1.519 70.444 68.868 0.094 0.000 1.092 142 T HN 0.717 nan 8.240 nan 0.000 0.543 143 A N 0.181 123.064 122.820 0.105 0.000 1.908 143 A HA -0.008 4.292 4.320 -0.034 0.000 0.218 143 A C 2.174 179.777 177.584 0.033 0.000 1.181 143 A CA 1.693 53.774 52.037 0.073 0.000 0.627 143 A CB -1.156 17.889 19.000 0.075 0.000 0.818 143 A HN 0.803 nan 8.150 nan 0.000 0.445 144 L N -0.078 121.162 121.223 0.030 0.000 2.017 144 L HA -0.132 4.188 4.340 -0.034 0.000 0.208 144 L C 2.284 179.144 176.870 -0.016 0.000 1.073 144 L CA 1.848 56.694 54.840 0.011 0.000 0.745 144 L CB -0.412 41.655 42.059 0.013 0.000 0.894 144 L HN 0.448 nan 8.230 nan 0.000 0.432 145 I N -0.639 119.918 120.570 -0.021 0.000 2.226 145 I HA -0.288 3.862 4.170 -0.034 0.000 0.245 145 I C 2.430 178.358 176.117 -0.315 0.000 1.100 145 I CA 1.457 62.692 61.300 -0.109 0.000 1.374 145 I CB -0.391 37.589 38.000 -0.033 0.000 1.057 145 I HN 0.369 nan 8.210 nan 0.000 0.413 146 E N 0.862 120.899 120.200 -0.271 0.000 2.072 146 E HA -0.211 4.119 4.350 -0.034 0.000 0.191 146 E C 2.364 178.814 176.600 -0.250 0.000 0.985 146 E CA 1.320 57.515 56.400 -0.341 0.000 0.801 146 E CB -0.205 29.390 29.700 -0.175 0.000 0.750 146 E HN 0.513 nan 8.360 nan 0.000 0.452 147 A N 1.015 123.770 122.820 -0.108 0.000 1.978 147 A HA -0.139 4.160 4.320 -0.034 0.000 0.220 147 A C 2.435 179.963 177.584 -0.094 0.000 1.170 147 A CA 1.256 53.284 52.037 -0.016 0.000 0.636 147 A CB -0.381 18.681 19.000 0.104 0.000 0.810 147 A HN 0.103 nan 8.150 nan 0.000 0.448 148 V N -1.141 118.716 119.914 -0.094 0.000 2.374 148 V HA 0.022 4.122 4.120 -0.034 0.000 0.241 148 V C 2.684 178.738 176.094 -0.066 0.000 1.034 148 V CA 1.739 64.026 62.300 -0.021 0.000 1.037 148 V CB -0.997 30.852 31.823 0.043 0.000 0.682 148 V HN 0.553 nan 8.190 nan 0.000 0.463 149 G N -0.767 107.842 108.800 -0.317 0.000 2.539 149 G HA2 -0.028 3.911 3.960 -0.034 0.000 0.215 149 G HA3 -0.028 3.911 3.960 -0.034 0.000 0.215 149 G C 1.254 175.871 174.900 -0.472 0.000 1.141 149 G CA 0.284 45.056 45.100 -0.545 0.000 0.806 149 G HN 0.379 nan 8.290 nan 0.000 0.533 150 L N -0.129 120.814 121.223 -0.466 0.000 2.529 150 L HA 0.418 4.737 4.340 -0.034 0.000 0.223 150 L C 1.373 178.049 176.870 -0.323 0.000 1.113 150 L CA 0.396 54.998 54.840 -0.396 0.000 0.861 150 L CB -0.047 41.761 42.059 -0.418 0.000 1.012 150 L HN -0.023 nan 8.230 nan 0.000 0.461 151 R N -0.761 119.517 120.500 -0.370 0.000 3.112 151 R HA 0.363 4.682 4.340 -0.034 0.000 0.227 151 R C 0.629 176.723 176.300 -0.343 0.000 1.519 151 R CA -0.545 55.238 56.100 -0.528 0.000 1.051 151 R CB 0.073 29.613 30.300 -1.268 0.000 1.652 151 R HN -0.252 nan 8.270 nan 0.000 0.517 152 E N -0.040 119.891 120.200 -0.449 0.000 2.479 152 E HA 0.184 4.514 4.350 -0.034 0.000 0.193 152 E C 0.624 176.846 176.600 -0.629 0.000 1.049 152 E CA 0.645 56.864 56.400 -0.303 0.000 0.870 152 E CB 0.103 29.708 29.700 -0.159 0.000 0.944 152 E HN 0.941 nan 8.360 nan 0.000 0.492 153 G N 1.593 109.915 108.800 -0.797 0.000 2.155 153 G HA2 -0.371 3.569 3.960 -0.034 0.000 0.257 153 G HA3 -0.371 3.569 3.960 -0.034 0.000 0.257 153 G C 0.255 174.910 174.900 -0.408 0.000 0.983 153 G CA 0.570 45.082 45.100 -0.981 0.000 0.676 153 G HN 0.445 nan 8.290 nan 0.000 0.528 154 N N -0.853 117.746 118.700 -0.167 0.000 2.374 154 N HA 0.428 5.147 4.740 -0.034 0.000 0.284 154 N C 1.307 176.798 175.510 -0.032 0.000 1.280 154 N CA 0.229 53.235 53.050 -0.073 0.000 0.963 154 N CB -0.023 38.449 38.487 -0.025 0.000 1.141 154 N HN 0.102 nan 8.380 nan 0.000 0.565 155 Q N -1.060 118.716 119.800 -0.040 0.000 2.112 155 Q HA -0.113 4.206 4.340 -0.034 0.000 0.206 155 Q C 1.634 177.586 176.000 -0.079 0.000 0.987 155 Q CA 1.502 57.277 55.803 -0.047 0.000 0.858 155 Q CB -0.678 28.033 28.738 -0.045 0.000 0.905 155 Q HN 0.663 nan 8.270 nan 0.000 0.420 156 L N -0.743 120.402 121.223 -0.131 0.000 2.046 156 L HA -0.151 4.168 4.340 -0.034 0.000 0.208 156 L C 1.731 178.379 176.870 -0.371 0.000 1.077 156 L CA 1.883 56.555 54.840 -0.280 0.000 0.747 156 L CB -0.737 41.076 42.059 -0.410 0.000 0.896 156 L HN 0.329 nan 8.230 nan 0.000 0.432 157 Y N -0.368 119.871 120.300 -0.102 0.000 2.314 157 Y HA -0.124 4.360 4.550 -0.110 0.000 0.293 157 Y C 2.645 178.496 175.900 -0.082 0.000 1.129 157 Y CA 1.241 59.278 58.100 -0.104 0.000 1.201 157 Y CB -0.477 37.900 38.460 -0.139 0.000 0.999 157 Y HN 0.321 nan 8.280 nan 0.000 0.541 158 Q N 0.073 119.888 119.800 0.026 0.000 2.096 158 Q HA -0.207 4.113 4.340 -0.034 0.000 0.204 158 Q C 1.526 177.522 176.000 -0.006 0.000 0.982 158 Q CA 1.715 57.524 55.803 0.011 0.000 0.850 158 Q CB -0.148 28.589 28.738 -0.002 0.000 0.901 158 Q HN 0.418 nan 8.270 nan 0.000 0.422 159 D N 0.363 120.738 120.400 -0.042 0.000 2.144 159 D HA -0.103 4.516 4.640 -0.034 0.000 0.200 159 D C 1.780 178.050 176.300 -0.050 0.000 0.978 159 D CA 0.909 54.881 54.000 -0.047 0.000 0.833 159 D CB -0.060 40.697 40.800 -0.071 0.000 0.961 159 D HN 0.245 nan 8.370 nan 0.000 0.470 160 I N 0.234 120.760 120.570 -0.073 0.000 2.252 160 I HA -0.205 3.944 4.170 -0.034 0.000 0.245 160 I C 2.361 178.467 176.117 -0.019 0.000 1.102 160 I CA 0.452 61.719 61.300 -0.055 0.000 1.385 160 I CB -0.040 37.915 38.000 -0.075 0.000 1.064 160 I HN -0.123 nan 8.210 nan 0.000 0.414 161 V N 1.049 120.964 119.914 0.002 0.000 2.287 161 V HA -0.326 3.773 4.120 -0.034 0.000 0.248 161 V C 2.538 178.604 176.094 -0.047 0.000 1.053 161 V CA 2.082 64.377 62.300 -0.008 0.000 1.027 161 V CB -0.652 31.184 31.823 0.021 0.000 0.646 161 V HN 0.364 nan 8.190 nan 0.000 0.447 162 K N 0.259 120.647 120.400 -0.020 0.000 2.026 162 K HA -0.144 4.155 4.320 -0.034 0.000 0.208 162 K C 2.058 178.634 176.600 -0.040 0.000 1.048 162 K CA 1.589 57.869 56.287 -0.011 0.000 0.929 162 K CB -0.679 31.844 32.500 0.039 0.000 0.713 162 K HN 0.360 nan 8.250 nan 0.000 0.439 163 L N 0.389 121.595 121.223 -0.029 0.000 2.013 163 L HA -0.234 4.085 4.340 -0.034 0.000 0.212 163 L C 2.179 179.021 176.870 -0.046 0.000 1.073 163 L CA 1.686 56.510 54.840 -0.027 0.000 0.753 163 L CB -0.297 41.748 42.059 -0.024 0.000 0.890 163 L HN 0.305 nan 8.230 nan 0.000 0.432 164 L N -1.220 119.967 121.223 -0.059 0.000 2.017 164 L HA -0.272 4.047 4.340 -0.034 0.000 0.208 164 L C 2.704 179.497 176.870 -0.129 0.000 1.073 164 L CA 1.028 55.828 54.840 -0.066 0.000 0.745 164 L CB -0.451 41.580 42.059 -0.047 0.000 0.894 164 L HN 0.313 nan 8.230 nan 0.000 0.432 165 M N -0.865 118.587 119.600 -0.247 0.000 2.175 165 M HA -0.143 4.316 4.480 -0.034 0.000 0.264 165 M C 2.084 178.167 176.300 -0.361 0.000 1.063 165 M CA 1.413 56.412 55.300 -0.502 0.000 1.119 165 M CB -1.007 30.909 32.600 -1.139 0.000 1.377 165 M HN 0.175 nan 8.290 nan 0.000 0.415 166 E N 0.137 120.235 120.200 -0.170 0.000 2.418 166 E HA -0.033 4.296 4.350 -0.034 0.000 0.197 166 E C 0.895 177.497 176.600 0.005 0.000 1.026 166 E CA 0.480 56.882 56.400 0.003 0.000 0.862 166 E CB -0.249 29.480 29.700 0.048 0.000 0.799 166 E HN 0.564 nan 8.360 nan 0.000 0.518 167 N N -0.298 118.385 118.700 -0.028 0.000 2.238 167 N HA 0.062 4.782 4.740 -0.034 0.000 0.222 167 N C 0.542 176.048 175.510 -0.006 0.000 1.133 167 N CA 0.542 53.588 53.050 -0.006 0.000 0.854 167 N CB 1.390 39.874 38.487 -0.004 0.000 1.041 167 N HN 0.141 nan 8.380 nan 0.000 0.510 168 G N 0.971 109.758 108.800 -0.021 0.000 2.137 168 G HA2 -0.276 3.663 3.960 -0.034 0.000 0.237 168 G HA3 -0.276 3.663 3.960 -0.034 0.000 0.237 168 G C 0.295 175.187 174.900 -0.012 0.000 1.002 168 G CA 0.080 45.177 45.100 -0.005 0.000 0.702 168 G HN 0.509 nan 8.290 nan 0.000 0.515 169 A N 0.017 122.813 122.820 -0.040 0.000 2.565 169 A HA 0.421 4.720 4.320 -0.034 0.000 0.237 169 A C 0.565 178.139 177.584 -0.017 0.000 1.053 169 A CA 0.858 52.881 52.037 -0.024 0.000 0.755 169 A CB 0.322 19.297 19.000 -0.040 0.000 0.980 169 A HN 0.562 nan 8.150 nan 0.000 0.506 170 D N 1.738 122.144 120.400 0.010 0.000 2.365 170 D HA 0.161 4.780 4.640 -0.034 0.000 0.237 170 D C 1.270 177.583 176.300 0.021 0.000 1.190 170 D CA -0.070 53.942 54.000 0.019 0.000 0.867 170 D CB 0.803 41.620 40.800 0.028 0.000 1.050 170 D HN 0.618 nan 8.370 nan 0.000 0.491 171 Q N 1.705 121.517 119.800 0.019 0.000 2.444 171 Q HA -0.045 4.274 4.340 -0.034 0.000 0.206 171 Q C 1.011 177.034 176.000 0.038 0.000 0.948 171 Q CA 0.461 56.280 55.803 0.027 0.000 0.946 171 Q CB 0.068 28.821 28.738 0.025 0.000 1.027 171 Q HN 0.308 nan 8.270 nan 0.000 0.513 172 S N 0.167 115.888 115.700 0.035 0.000 2.527 172 S HA 0.119 4.568 4.470 -0.034 0.000 0.222 172 S C 0.793 175.412 174.600 0.032 0.000 0.985 172 S CA -0.500 57.719 58.200 0.031 0.000 0.921 172 S CB -0.386 62.831 63.200 0.028 0.000 0.772 172 S HN 0.364 nan 8.310 nan 0.000 0.529 173 I N 2.511 123.104 120.570 0.038 0.000 2.683 173 I HA 0.071 4.221 4.170 -0.034 0.000 0.286 173 I C 0.317 176.467 176.117 0.056 0.000 1.175 173 I CA 0.260 61.585 61.300 0.041 0.000 1.429 173 I CB 0.453 38.478 38.000 0.042 0.000 1.371 173 I HN 0.113 nan 8.210 nan 0.000 0.569 174 K N 5.250 125.679 120.400 0.048 0.000 2.159 174 K HA 0.230 4.529 4.320 -0.034 0.000 0.266 174 K C -0.422 176.229 176.600 0.085 0.000 0.975 174 K CA -0.860 55.464 56.287 0.062 0.000 0.865 174 K CB 1.132 33.651 32.500 0.031 0.000 1.087 174 K HN 0.541 nan 8.250 nan 0.000 0.446 175 D N 0.626 121.116 120.400 0.151 0.000 2.398 175 D HA -0.045 4.574 4.640 -0.034 0.000 0.264 175 D C 0.313 176.667 176.300 0.090 0.000 1.263 175 D CA -0.103 53.999 54.000 0.169 0.000 1.037 175 D CB 0.251 41.278 40.800 0.379 0.000 1.101 175 D HN 0.477 nan 8.370 nan 0.000 0.551 176 N N -1.501 117.231 118.700 0.053 0.000 2.453 176 N HA -0.115 4.604 4.740 -0.034 0.000 0.183 176 N C 1.077 176.610 175.510 0.039 0.000 1.041 176 N CA 0.768 53.830 53.050 0.019 0.000 0.900 176 N CB -0.033 38.446 38.487 -0.013 0.000 0.961 176 N HN 0.470 nan 8.380 nan 0.000 0.443 177 S N -0.582 115.165 115.700 0.079 0.000 2.575 177 S HA 0.219 4.668 4.470 -0.034 0.000 0.215 177 S C 1.403 176.019 174.600 0.026 0.000 0.966 177 S CA 0.246 58.483 58.200 0.062 0.000 0.911 177 S CB 0.381 63.641 63.200 0.100 0.000 0.780 177 S HN 0.364 nan 8.310 nan 0.000 0.514 178 G N 1.106 109.924 108.800 0.030 0.000 2.136 178 G HA2 -0.241 3.699 3.960 -0.034 0.000 0.242 178 G HA3 -0.241 3.699 3.960 -0.034 0.000 0.242 178 G C -0.001 174.884 174.900 -0.025 0.000 0.989 178 G CA -0.102 45.000 45.100 0.003 0.000 0.682 178 G HN 0.591 nan 8.290 nan 0.000 0.522 179 R N 0.520 121.005 120.500 -0.024 0.000 2.532 179 R HA 0.636 4.956 4.340 -0.034 0.000 0.295 179 R C 0.781 177.070 176.300 -0.017 0.000 0.968 179 R CA 0.129 56.142 56.100 -0.145 0.000 0.916 179 R CB 1.220 31.220 30.300 -0.500 0.000 1.124 179 R HN 0.350 nan 8.270 nan 0.000 0.463 180 T N -1.573 112.952 114.554 -0.048 0.000 2.923 180 T HA 0.383 4.712 4.350 -0.034 0.000 0.281 180 T C 1.320 176.096 174.700 0.127 0.000 0.995 180 T CA -0.379 61.754 62.100 0.054 0.000 0.985 180 T CB 1.656 70.540 68.868 0.026 0.000 1.114 180 T HN 0.556 nan 8.240 nan 0.000 0.548 181 A N 0.708 123.619 122.820 0.152 0.000 1.908 181 A HA -0.073 4.226 4.320 -0.034 0.000 0.218 181 A C 2.371 180.029 177.584 0.124 0.000 1.181 181 A CA 2.019 54.156 52.037 0.167 0.000 0.627 181 A CB -1.085 17.971 19.000 0.093 0.000 0.818 181 A HN 0.941 nan 8.150 nan 0.000 0.445 182 M N -0.599 119.042 119.600 0.069 0.000 2.117 182 M HA -0.194 4.266 4.480 -0.034 0.000 0.262 182 M C 1.350 177.653 176.300 0.004 0.000 1.065 182 M CA 2.155 57.480 55.300 0.042 0.000 1.114 182 M CB -0.344 32.274 32.600 0.030 0.000 1.361 182 M HN 0.367 nan 8.290 nan 0.000 0.408 183 D N -0.460 119.912 120.400 -0.048 0.000 2.104 183 D HA -0.194 4.425 4.640 -0.034 0.000 0.194 183 D C 1.728 177.922 176.300 -0.176 0.000 0.994 183 D CA 1.672 55.582 54.000 -0.151 0.000 0.830 183 D CB -0.579 40.060 40.800 -0.269 0.000 0.959 183 D HN 0.452 nan 8.370 nan 0.000 0.452 184 Y N 1.274 121.534 120.300 -0.067 0.000 2.163 184 Y HA -0.093 4.447 4.550 -0.016 0.000 0.288 184 Y C 2.539 178.340 175.900 -0.164 0.000 1.136 184 Y CA 1.022 59.053 58.100 -0.115 0.000 1.147 184 Y CB -0.725 37.668 38.460 -0.112 0.000 0.987 184 Y HN -0.075 nan 8.280 nan 0.000 0.509 185 A N 0.144 123.006 122.820 0.070 0.000 1.902 185 A HA -0.257 4.042 4.320 -0.034 0.000 0.217 185 A C 2.236 179.787 177.584 -0.054 0.000 1.181 185 A CA 1.926 53.980 52.037 0.030 0.000 0.623 185 A CB -1.023 18.052 19.000 0.125 0.000 0.818 185 A HN 0.604 nan 8.150 nan 0.000 0.443 186 N N -0.638 118.040 118.700 -0.036 0.000 2.084 186 N HA -0.225 4.494 4.740 -0.034 0.000 0.190 186 N C 1.959 177.414 175.510 -0.092 0.000 1.030 186 N CA 1.724 54.744 53.050 -0.050 0.000 0.849 186 N CB -0.174 38.288 38.487 -0.041 0.000 1.012 186 N HN 0.668 nan 8.380 nan 0.000 0.423 187 Q N 0.174 119.903 119.800 -0.118 0.000 2.124 187 Q HA -0.082 4.237 4.340 -0.034 0.000 0.202 187 Q C 1.418 177.313 176.000 -0.174 0.000 0.977 187 Q CA 1.288 57.014 55.803 -0.128 0.000 0.850 187 Q CB 0.106 28.768 28.738 -0.126 0.000 0.901 187 Q HN 0.349 nan 8.270 nan 0.000 0.429 188 K N -1.003 119.212 120.400 -0.308 0.000 2.393 188 K HA 0.113 4.413 4.320 -0.034 0.000 0.193 188 K C 0.694 177.048 176.600 -0.410 0.000 1.026 188 K CA 0.518 56.498 56.287 -0.512 0.000 1.064 188 K CB 0.756 32.586 32.500 -1.116 0.000 0.833 188 K HN 0.306 nan 8.250 nan 0.000 0.521 189 G N 1.747 110.417 108.800 -0.217 0.000 2.176 189 G HA2 -0.288 3.651 3.960 -0.034 0.000 0.252 189 G HA3 -0.288 3.651 3.960 -0.034 0.000 0.252 189 G C -0.238 174.742 174.900 0.133 0.000 1.024 189 G CA -0.254 44.826 45.100 -0.034 0.000 0.755 189 G HN 0.494 nan 8.290 nan 0.000 0.507 190 Y N 1.493 121.796 120.300 0.004 0.000 2.570 190 Y HA 0.167 4.694 4.550 -0.038 0.000 0.336 190 Y C 2.288 178.196 175.900 0.013 0.000 1.284 190 Y CA -0.196 57.908 58.100 0.006 0.000 1.761 190 Y CB 0.002 38.464 38.460 0.003 0.000 1.724 190 Y HN 0.244 nan 8.280 nan 0.000 0.455 191 T N -0.348 114.304 114.554 0.164 0.000 2.665 191 T HA -0.209 4.121 4.350 -0.034 0.000 0.268 191 T C 1.666 176.415 174.700 0.081 0.000 1.035 191 T CA 1.387 63.544 62.100 0.095 0.000 1.151 191 T CB 0.054 68.961 68.868 0.065 0.000 0.862 191 T HN 0.527 nan 8.240 nan 0.000 0.438 192 E N 0.777 121.019 120.200 0.070 0.000 2.106 192 E HA 0.004 4.333 4.350 -0.034 0.000 0.192 192 E C 2.318 178.958 176.600 0.066 0.000 0.984 192 E CA 0.680 57.111 56.400 0.052 0.000 0.806 192 E CB -0.388 29.328 29.700 0.027 0.000 0.750 192 E HN 0.525 nan 8.360 nan 0.000 0.458 193 I N 1.073 121.693 120.570 0.084 0.000 2.226 193 I HA -0.251 3.899 4.170 -0.034 0.000 0.245 193 I C 2.355 178.534 176.117 0.104 0.000 1.100 193 I CA 0.870 62.229 61.300 0.099 0.000 1.374 193 I CB -0.231 37.847 38.000 0.129 0.000 1.057 193 I HN -0.030 nan 8.210 nan 0.000 0.413 194 S N 0.449 116.213 115.700 0.106 0.000 2.370 194 S HA -0.259 4.190 4.470 -0.034 0.000 0.226 194 S C 1.999 176.645 174.600 0.075 0.000 1.033 194 S CA 1.568 59.819 58.200 0.084 0.000 1.011 194 S CB -0.265 62.976 63.200 0.068 0.000 0.852 194 S HN 0.366 nan 8.310 nan 0.000 0.457 195 K N 0.998 121.439 120.400 0.069 0.000 2.026 195 K HA -0.038 4.261 4.320 -0.034 0.000 0.208 195 K C 1.996 178.643 176.600 0.078 0.000 1.048 195 K CA 1.249 57.571 56.287 0.058 0.000 0.929 195 K CB -0.279 32.249 32.500 0.046 0.000 0.713 195 K HN 0.298 nan 8.250 nan 0.000 0.439 196 I N 1.244 121.876 120.570 0.102 0.000 2.163 196 I HA -0.326 3.823 4.170 -0.034 0.000 0.243 196 I C 2.235 178.500 176.117 0.247 0.000 1.085 196 I CA 1.266 62.666 61.300 0.165 0.000 1.347 196 I CB -0.266 37.822 38.000 0.147 0.000 1.044 196 I HN 0.197 nan 8.210 nan 0.000 0.408 197 L N 0.478 121.807 121.223 0.176 0.000 2.083 197 L HA -0.181 4.138 4.340 -0.034 0.000 0.209 197 L C 2.769 179.749 176.870 0.183 0.000 1.083 197 L CA 1.183 56.132 54.840 0.182 0.000 0.752 197 L CB -0.702 41.421 42.059 0.107 0.000 0.899 197 L HN 0.249 nan 8.230 nan 0.000 0.433 198 A N -0.612 122.278 122.820 0.116 0.000 2.070 198 A HA -0.207 4.093 4.320 -0.034 0.000 0.220 198 A C 2.121 179.732 177.584 0.045 0.000 1.159 198 A CA 1.217 53.297 52.037 0.071 0.000 0.656 198 A CB -0.332 18.694 19.000 0.043 0.000 0.800 198 A HN 0.503 nan 8.150 nan 0.000 0.453 199 Q N -1.882 117.938 119.800 0.033 0.000 2.451 199 Q HA 0.072 4.392 4.340 -0.034 0.000 0.206 199 Q C -0.689 175.129 176.000 -0.304 0.000 0.947 199 Q CA 0.323 56.041 55.803 -0.142 0.000 0.937 199 Q CB 0.125 28.729 28.738 -0.223 0.000 1.025 199 Q HN 0.784 nan 8.270 nan 0.000 0.511 200 Y N -0.295 120.014 120.300 0.016 0.000 2.549 200 Y HA 0.289 4.820 4.550 -0.032 0.000 0.339 200 Y C 0.496 176.405 175.900 0.016 0.000 1.053 200 Y CA -1.359 56.751 58.100 0.017 0.000 1.105 200 Y CB 0.966 39.438 38.460 0.020 0.000 1.258 200 Y HN -0.105 nan 8.280 nan 0.000 0.478 201 N N 0.000 118.807 118.700 0.179 0.000 1.763 201 N HA 0.000 4.719 4.740 -0.034 0.000 0.220 201 N CA 0.000 53.115 53.050 0.109 0.000 0.885 201 N CB 0.000 38.531 38.487 0.073 0.000 1.341 201 N HN 0.000 nan 8.380 nan 0.000 0.667