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 1sxg_1_I DATA FIRST_RESID 58 DATA SEQUENCE KKTTTVGVII PDISNIFYAE LARGIEDIAT MYKYNIILSN SDQNQDKELH DATA SEQUENCE LLNNMLGKQV DGIIFMSGNV TEEHVEELKK SPVPVVLAAS IESTNQIPSV DATA SEQUENCE TIDYEQAAFD AVQSLIDSGH KNIAFVSGTL EEPINHAKKV KGYKRALTES DATA SEQUENCE GLPVRDSYIV EGDYTYDSGI EAVEKLLEED EKPTAIFVGT DEMALGVIHG DATA SEQUENCE AQDRGLNVPN DLEIIGFDNT RLSTMVRPQL TSVVQPMYDI GAVAMRLLTK DATA SEQUENCE YMNKETVDSS IVQLPHRIEF RQSTK 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 58 K HA 0.000 nan 4.320 nan 0.000 0.191 58 K C 0.000 176.623 176.600 0.038 0.000 0.988 58 K CA 0.000 56.308 56.287 0.034 0.000 0.838 58 K CB 0.000 32.515 32.500 0.024 0.000 1.064 59 K N 2.454 122.877 120.400 0.039 0.000 2.368 59 K HA 0.121 4.442 4.320 0.001 0.000 0.282 59 K C -0.814 175.818 176.600 0.053 0.000 1.035 59 K CA 0.353 56.663 56.287 0.037 0.000 0.973 59 K CB 0.894 33.411 32.500 0.029 0.000 0.957 59 K HN 0.133 nan 8.250 nan 0.000 0.474 60 T N 3.262 117.847 114.554 0.052 0.000 2.946 60 T HA 0.014 4.365 4.350 0.001 0.000 0.311 60 T C 0.060 174.807 174.700 0.080 0.000 1.063 60 T CA 0.425 62.568 62.100 0.073 0.000 1.139 60 T CB 0.323 69.226 68.868 0.058 0.000 0.994 60 T HN 0.465 nan 8.240 nan 0.000 0.547 61 T N 2.470 117.107 114.554 0.138 0.000 2.859 61 T HA 0.591 4.942 4.350 0.001 0.000 0.281 61 T C 0.220 174.955 174.700 0.059 0.000 1.005 61 T CA -0.697 61.454 62.100 0.084 0.000 1.025 61 T CB 1.492 70.417 68.868 0.096 0.000 0.977 61 T HN 0.725 nan 8.240 nan 0.000 0.458 62 T N 0.829 115.356 114.554 -0.045 0.000 2.928 62 T HA 0.596 4.947 4.350 0.001 0.000 0.296 62 T C -0.884 173.744 174.700 -0.120 0.000 1.000 62 T CA -0.701 61.374 62.100 -0.041 0.000 0.989 62 T CB 1.204 70.065 68.868 -0.012 0.000 1.005 62 T HN 0.516 nan 8.240 nan 0.000 0.442 63 V N 3.793 123.625 119.914 -0.137 0.000 2.581 63 V HA 0.969 5.090 4.120 0.001 0.000 0.303 63 V C 0.294 176.338 176.094 -0.084 0.000 1.041 63 V CA -0.016 62.190 62.300 -0.157 0.000 0.907 63 V CB 1.355 33.038 31.823 -0.235 0.000 0.994 63 V HN 1.202 nan 8.190 nan 0.000 0.442 64 G N 3.898 112.653 108.800 -0.076 0.000 2.371 64 G HA2 0.597 4.558 3.960 0.001 0.000 0.326 64 G HA3 0.597 4.558 3.960 0.001 0.000 0.326 64 G C -1.037 173.838 174.900 -0.041 0.000 1.127 64 G CA -0.372 44.696 45.100 -0.053 0.000 0.885 64 G HN 1.317 nan 8.290 nan 0.000 0.477 65 V N 3.342 123.241 119.914 -0.026 0.000 2.555 65 V HA 0.672 4.793 4.120 0.001 0.000 0.302 65 V C -0.604 175.492 176.094 0.002 0.000 1.038 65 V CA -1.052 61.243 62.300 -0.009 0.000 0.887 65 V CB 1.425 33.238 31.823 -0.016 0.000 0.991 65 V HN 0.576 nan 8.190 nan 0.000 0.434 66 I N 8.280 128.879 120.570 0.048 0.000 2.359 66 I HA 0.421 4.592 4.170 0.001 0.000 0.284 66 I C -0.143 175.965 176.117 -0.014 0.000 1.018 66 I CA -0.516 60.826 61.300 0.070 0.000 1.173 66 I CB 1.371 39.510 38.000 0.231 0.000 1.326 66 I HN 0.572 nan 8.210 nan 0.000 0.462 67 I N 7.143 127.661 120.570 -0.086 0.000 2.437 67 I HA 0.483 4.654 4.170 0.001 0.000 0.298 67 I C -2.149 173.821 176.117 -0.246 0.000 0.984 67 I CA -2.398 58.765 61.300 -0.229 0.000 1.214 67 I CB 1.658 39.580 38.000 -0.129 0.000 1.365 67 I HN 0.283 nan 8.210 nan 0.000 0.469 68 P HA 0.015 nan 4.420 nan 0.000 0.227 68 P C -0.181 177.040 177.300 -0.132 0.000 1.161 68 P CA 0.915 63.845 63.100 -0.283 0.000 0.788 68 P CB 0.406 31.861 31.700 -0.407 0.000 0.822 69 D N -0.694 119.655 120.400 -0.086 0.000 2.318 69 D HA 0.100 4.741 4.640 0.001 0.000 0.233 69 D C 0.526 176.880 176.300 0.089 0.000 1.348 69 D CA -0.517 53.508 54.000 0.041 0.000 0.983 69 D CB -0.010 40.849 40.800 0.099 0.000 1.416 69 D HN -0.202 nan 8.370 nan 0.000 0.558 70 I N 1.954 122.551 120.570 0.044 0.000 2.657 70 I HA -0.194 3.977 4.170 0.001 0.000 0.261 70 I C 1.296 177.445 176.117 0.052 0.000 1.212 70 I CA 1.009 62.336 61.300 0.045 0.000 1.453 70 I CB 0.274 38.286 38.000 0.020 0.000 1.092 70 I HN 0.241 nan 8.210 nan 0.000 0.452 71 S N 0.125 115.859 115.700 0.057 0.000 2.470 71 S HA -0.048 4.423 4.470 0.001 0.000 0.225 71 S C 0.861 175.494 174.600 0.056 0.000 1.006 71 S CA -0.066 58.162 58.200 0.047 0.000 0.934 71 S CB -0.508 62.718 63.200 0.043 0.000 0.778 71 S HN 0.565 nan 8.310 nan 0.000 0.517 72 N N 1.731 120.484 118.700 0.087 0.000 2.442 72 N HA 0.021 4.762 4.740 0.001 0.000 0.265 72 N C 1.123 176.657 175.510 0.039 0.000 1.138 72 N CA -0.394 52.696 53.050 0.065 0.000 0.956 72 N CB 0.382 38.923 38.487 0.091 0.000 1.067 72 N HN -0.017 nan 8.380 nan 0.000 0.474 73 I N 4.077 124.660 120.570 0.022 0.000 2.208 73 I HA -0.286 3.885 4.170 0.001 0.000 0.245 73 I C 1.881 178.000 176.117 0.003 0.000 1.097 73 I CA 1.222 62.533 61.300 0.019 0.000 1.363 73 I CB -1.410 36.608 38.000 0.030 0.000 1.051 73 I HN 0.659 nan 8.210 nan 0.000 0.413 74 F N 1.431 121.278 119.950 -0.170 0.000 2.046 74 F HA -0.308 4.219 4.527 0.001 0.000 0.297 74 F C 2.635 178.333 175.800 -0.169 0.000 1.123 74 F CA 1.758 59.623 58.000 -0.226 0.000 1.199 74 F CB -0.504 38.251 39.000 -0.409 0.000 0.972 74 F HN -0.055 nan 8.300 nan 0.000 0.474 75 Y N 0.453 120.690 120.300 -0.104 0.000 2.274 75 Y HA -0.134 4.417 4.550 0.001 0.000 0.290 75 Y C 2.503 178.292 175.900 -0.185 0.000 1.145 75 Y CA 0.741 58.728 58.100 -0.188 0.000 1.203 75 Y CB -1.569 36.854 38.460 -0.061 0.000 0.984 75 Y HN 0.194 nan 8.280 nan 0.000 0.533 76 A N -0.093 122.736 122.820 0.016 0.000 1.854 76 A HA -0.204 4.117 4.320 0.001 0.000 0.214 76 A C 2.184 179.730 177.584 -0.062 0.000 1.192 76 A CA 1.651 53.683 52.037 -0.009 0.000 0.611 76 A CB -0.783 18.220 19.000 0.005 0.000 0.832 76 A HN 0.423 nan 8.150 nan 0.000 0.442 77 E N -0.215 119.921 120.200 -0.106 0.000 2.058 77 E HA -0.193 4.158 4.350 0.001 0.000 0.194 77 E C 1.928 178.432 176.600 -0.160 0.000 0.997 77 E CA 1.307 57.639 56.400 -0.113 0.000 0.801 77 E CB -0.247 29.384 29.700 -0.115 0.000 0.746 77 E HN 0.564 nan 8.360 nan 0.000 0.450 78 L N -0.025 121.009 121.223 -0.315 0.000 1.970 78 L HA -0.239 4.102 4.340 0.001 0.000 0.212 78 L C 2.497 179.292 176.870 -0.124 0.000 1.071 78 L CA 1.502 56.173 54.840 -0.281 0.000 0.751 78 L CB -0.568 41.234 42.059 -0.429 0.000 0.889 78 L HN 0.312 nan 8.230 nan 0.000 0.432 79 A N -0.086 122.680 122.820 -0.089 0.000 1.915 79 A HA -0.362 3.959 4.320 0.001 0.000 0.220 79 A C 2.217 179.785 177.584 -0.026 0.000 1.198 79 A CA 2.394 54.405 52.037 -0.042 0.000 0.647 79 A CB -0.735 18.250 19.000 -0.024 0.000 0.825 79 A HN 0.453 nan 8.150 nan 0.000 0.456 80 R N -0.286 120.200 120.500 -0.023 0.000 2.096 80 R HA -0.130 4.211 4.340 0.001 0.000 0.240 80 R C 2.198 178.512 176.300 0.024 0.000 1.139 80 R CA 2.205 58.306 56.100 0.002 0.000 0.952 80 R CB -1.360 28.941 30.300 0.000 0.000 0.854 80 R HN 0.448 nan 8.270 nan 0.000 0.436 81 G N 0.372 109.185 108.800 0.023 0.000 2.422 81 G HA2 -0.159 3.801 3.960 0.001 0.000 0.218 81 G HA3 -0.159 3.801 3.960 0.001 0.000 0.218 81 G C 1.373 176.276 174.900 0.006 0.000 1.140 81 G CA 0.741 45.881 45.100 0.067 0.000 0.775 81 G HN 0.241 nan 8.290 nan 0.000 0.545 82 I N 2.138 122.693 120.570 -0.026 0.000 2.179 82 I HA -0.182 3.989 4.170 0.001 0.000 0.242 82 I C 2.874 178.991 176.117 0.000 0.000 1.088 82 I CA 1.773 63.050 61.300 -0.037 0.000 1.357 82 I CB -1.158 36.821 38.000 -0.035 0.000 1.051 82 I HN 0.541 nan 8.210 nan 0.000 0.409 83 E N 0.714 120.925 120.200 0.019 0.000 2.268 83 E HA -0.213 4.138 4.350 0.001 0.000 0.195 83 E C 1.295 177.932 176.600 0.062 0.000 0.995 83 E CA 1.204 57.628 56.400 0.040 0.000 0.836 83 E CB -0.293 29.426 29.700 0.032 0.000 0.763 83 E HN 0.421 nan 8.360 nan 0.000 0.491 84 D N 1.196 121.641 120.400 0.075 0.000 2.123 84 D HA -0.088 4.553 4.640 0.001 0.000 0.200 84 D C 1.924 178.302 176.300 0.130 0.000 0.976 84 D CA 0.817 54.884 54.000 0.112 0.000 0.831 84 D CB 0.017 40.917 40.800 0.167 0.000 0.974 84 D HN 0.152 nan 8.370 nan 0.000 0.469 85 I N 1.214 121.844 120.570 0.101 0.000 2.163 85 I HA -0.226 3.945 4.170 0.001 0.000 0.243 85 I C 2.465 178.697 176.117 0.193 0.000 1.085 85 I CA 0.982 62.356 61.300 0.123 0.000 1.347 85 I CB -1.459 36.537 38.000 -0.007 0.000 1.044 85 I HN -0.070 nan 8.210 nan 0.000 0.408 86 A N 1.205 124.095 122.820 0.117 0.000 1.927 86 A HA -0.290 4.031 4.320 0.001 0.000 0.220 86 A C 2.447 180.097 177.584 0.110 0.000 1.185 86 A CA 3.111 55.234 52.037 0.143 0.000 0.639 86 A CB -1.288 17.796 19.000 0.140 0.000 0.820 86 A HN 0.605 nan 8.150 nan 0.000 0.451 87 T N -3.021 111.588 114.554 0.092 0.000 2.951 87 T HA -0.088 4.263 4.350 0.001 0.000 0.268 87 T C 1.810 176.530 174.700 0.033 0.000 1.073 87 T CA 1.521 63.655 62.100 0.057 0.000 1.134 87 T CB -0.387 68.511 68.868 0.051 0.000 0.884 87 T HN 0.471 nan 8.240 nan 0.000 0.479 88 M N -0.558 119.080 119.600 0.063 0.000 2.394 88 M HA 0.072 4.553 4.480 0.001 0.000 0.264 88 M C 0.896 177.131 176.300 -0.107 0.000 1.073 88 M CA 1.349 56.646 55.300 -0.005 0.000 1.111 88 M CB -0.107 32.509 32.600 0.027 0.000 1.401 88 M HN 0.331 nan 8.290 nan 0.000 0.448 89 Y N 1.006 121.163 120.300 -0.238 0.000 2.458 89 Y HA 0.096 4.647 4.550 0.001 0.000 0.256 89 Y C 0.510 176.059 175.900 -0.584 0.000 1.159 89 Y CA 0.083 57.881 58.100 -0.503 0.000 1.261 89 Y CB 0.305 38.239 38.460 -0.876 0.000 1.119 89 Y HN 0.409 nan 8.280 nan 0.000 0.524 90 K N -2.545 117.770 120.400 -0.142 0.000 3.088 90 K HA -0.291 4.029 4.320 0.001 0.000 0.273 90 K C -1.340 175.276 176.600 0.026 0.000 1.111 90 K CA 1.051 57.302 56.287 -0.059 0.000 0.803 90 K CB -3.503 28.971 32.500 -0.044 0.000 1.226 90 K HN 0.263 nan 8.250 nan 0.000 0.485 91 Y N 0.486 120.835 120.300 0.082 0.000 2.354 91 Y HA 0.579 5.130 4.550 0.001 0.000 0.322 91 Y C 0.920 176.833 175.900 0.023 0.000 1.253 91 Y CA -1.697 56.426 58.100 0.038 0.000 1.272 91 Y CB 0.864 39.326 38.460 0.004 0.000 1.255 91 Y HN 0.099 nan 8.280 nan 0.000 0.500 92 N N 0.810 119.624 118.700 0.190 0.000 2.456 92 N HA 0.513 5.254 4.740 0.001 0.000 0.296 92 N C -1.304 174.244 175.510 0.062 0.000 1.102 92 N CA -0.489 52.619 53.050 0.096 0.000 0.924 92 N CB 1.261 39.785 38.487 0.062 0.000 1.186 92 N HN 0.542 nan 8.380 nan 0.000 0.492 93 I N 1.510 122.105 120.570 0.042 0.000 2.569 93 I HA 0.482 4.653 4.170 0.001 0.000 0.296 93 I C -1.068 175.051 176.117 0.004 0.000 1.028 93 I CA -0.704 60.607 61.300 0.019 0.000 1.082 93 I CB 1.444 39.459 38.000 0.025 0.000 1.264 93 I HN 0.324 nan 8.210 nan 0.000 0.429 94 I N 7.408 127.972 120.570 -0.010 0.000 2.468 94 I HA 0.304 4.475 4.170 0.001 0.000 0.285 94 I C -1.212 174.892 176.117 -0.020 0.000 1.039 94 I CA -0.568 60.722 61.300 -0.016 0.000 1.074 94 I CB 1.899 39.884 38.000 -0.025 0.000 1.228 94 I HN 0.301 nan 8.210 nan 0.000 0.436 95 L N 6.138 127.351 121.223 -0.017 0.000 2.309 95 L HA 0.523 4.864 4.340 0.001 0.000 0.282 95 L C 0.134 176.989 176.870 -0.024 0.000 1.036 95 L CA 0.102 54.931 54.840 -0.019 0.000 0.806 95 L CB 1.806 43.858 42.059 -0.013 0.000 1.220 95 L HN 0.662 nan 8.230 nan 0.000 0.429 96 S N 1.358 117.041 115.700 -0.029 0.000 2.549 96 S HA 0.606 5.077 4.470 0.001 0.000 0.280 96 S C -0.785 173.796 174.600 -0.031 0.000 1.109 96 S CA -1.021 57.157 58.200 -0.036 0.000 0.905 96 S CB 1.610 64.775 63.200 -0.057 0.000 1.081 96 S HN 0.462 nan 8.310 nan 0.000 0.477 97 N N 0.584 119.267 118.700 -0.028 0.000 2.498 97 N HA 0.499 5.240 4.740 0.001 0.000 0.287 97 N C 0.777 176.277 175.510 -0.016 0.000 1.097 97 N CA 0.043 53.080 53.050 -0.022 0.000 0.973 97 N CB 1.588 40.068 38.487 -0.011 0.000 1.153 97 N HN 0.767 nan 8.380 nan 0.000 0.472 98 S N 0.230 115.925 115.700 -0.007 0.000 2.632 98 S HA 0.132 4.603 4.470 0.001 0.000 0.237 98 S C -0.267 174.348 174.600 0.026 0.000 1.037 98 S CA -0.298 57.914 58.200 0.021 0.000 1.009 98 S CB 0.162 63.398 63.200 0.061 0.000 0.974 98 S HN 0.598 nan 8.310 nan 0.000 0.544 99 D N 2.038 122.443 120.400 0.009 0.000 2.911 99 D HA -0.218 4.423 4.640 0.001 0.000 0.227 99 D C -0.250 176.065 176.300 0.026 0.000 1.164 99 D CA 1.333 55.344 54.000 0.018 0.000 0.782 99 D CB -1.820 38.997 40.800 0.028 0.000 1.094 99 D HN 0.815 nan 8.370 nan 0.000 0.425 100 Q N -2.557 117.249 119.800 0.010 0.000 2.494 100 Q HA -0.277 4.064 4.340 0.001 0.000 0.272 100 Q C -0.243 175.794 176.000 0.062 0.000 1.145 100 Q CA 1.096 56.911 55.803 0.020 0.000 0.943 100 Q CB -1.786 26.971 28.738 0.031 0.000 1.338 100 Q HN 0.491 nan 8.270 nan 0.000 0.492 101 N N 0.332 119.078 118.700 0.078 0.000 2.444 101 N HA 0.233 4.974 4.740 0.001 0.000 0.262 101 N C 0.620 176.216 175.510 0.142 0.000 0.974 101 N CA -0.258 52.848 53.050 0.093 0.000 0.933 101 N CB 1.220 39.750 38.487 0.072 0.000 1.137 101 N HN 0.260 nan 8.380 nan 0.000 0.498 102 Q N 2.267 122.161 119.800 0.156 0.000 2.197 102 Q HA -0.217 4.124 4.340 0.001 0.000 0.207 102 Q C 0.268 176.334 176.000 0.110 0.000 0.984 102 Q CA 2.022 57.937 55.803 0.186 0.000 0.869 102 Q CB 0.144 28.917 28.738 0.058 0.000 0.906 102 Q HN 0.668 nan 8.270 nan 0.000 0.426 103 D N -0.434 120.010 120.400 0.073 0.000 2.137 103 D HA -0.089 4.552 4.640 0.001 0.000 0.202 103 D C 1.634 177.998 176.300 0.107 0.000 0.970 103 D CA 0.770 54.804 54.000 0.057 0.000 0.837 103 D CB 0.002 40.822 40.800 0.033 0.000 0.981 103 D HN 0.132 nan 8.370 nan 0.000 0.475 104 K N 0.907 121.379 120.400 0.120 0.000 2.025 104 K HA -0.081 4.240 4.320 0.001 0.000 0.207 104 K C 1.969 178.623 176.600 0.091 0.000 1.049 104 K CA 0.794 57.158 56.287 0.128 0.000 0.933 104 K CB -0.179 32.374 32.500 0.088 0.000 0.714 104 K HN 0.325 nan 8.250 nan 0.000 0.438 105 E N 0.827 121.101 120.200 0.122 0.000 2.085 105 E HA -0.180 4.171 4.350 0.001 0.000 0.194 105 E C 1.964 178.553 176.600 -0.020 0.000 0.994 105 E CA 0.657 57.119 56.400 0.104 0.000 0.801 105 E CB -0.064 29.819 29.700 0.305 0.000 0.743 105 E HN 0.091 nan 8.360 nan 0.000 0.453 106 L N 0.921 122.183 121.223 0.066 0.000 2.072 106 L HA -0.160 4.180 4.340 0.001 0.000 0.205 106 L C 2.346 179.244 176.870 0.047 0.000 1.079 106 L CA 1.872 56.724 54.840 0.021 0.000 0.752 106 L CB -0.878 41.193 42.059 0.019 0.000 0.906 106 L HN 0.295 nan 8.230 nan 0.000 0.436 107 H N -0.435 118.615 119.070 -0.035 0.000 2.293 107 H HA -0.171 4.385 4.556 0.001 0.000 0.300 107 H C 2.413 177.712 175.328 -0.049 0.000 1.082 107 H CA 1.720 57.747 56.048 -0.035 0.000 1.308 107 H CB 0.191 29.942 29.762 -0.019 0.000 1.375 107 H HN 0.285 nan 8.280 nan 0.000 0.495 108 L N 0.390 121.537 121.223 -0.127 0.000 2.042 108 L HA -0.209 4.132 4.340 0.001 0.000 0.210 108 L C 2.761 179.541 176.870 -0.150 0.000 1.076 108 L CA 0.910 55.620 54.840 -0.218 0.000 0.749 108 L CB -0.322 41.636 42.059 -0.168 0.000 0.893 108 L HN 0.334 nan 8.230 nan 0.000 0.432 109 L N -0.568 120.561 121.223 -0.157 0.000 2.362 109 L HA -0.139 4.202 4.340 0.001 0.000 0.219 109 L C 1.619 178.424 176.870 -0.108 0.000 1.134 109 L CA 1.683 56.412 54.840 -0.186 0.000 0.807 109 L CB -0.398 41.492 42.059 -0.282 0.000 0.927 109 L HN 0.270 nan 8.230 nan 0.000 0.447 110 N N -1.671 116.998 118.700 -0.051 0.000 2.332 110 N HA -0.022 4.719 4.740 0.001 0.000 0.190 110 N C 1.156 176.670 175.510 0.007 0.000 1.117 110 N CA 0.612 53.651 53.050 -0.017 0.000 0.883 110 N CB 0.199 38.690 38.487 0.007 0.000 1.089 110 N HN 0.396 nan 8.380 nan 0.000 0.480 111 N N 0.363 119.069 118.700 0.010 0.000 2.405 111 N HA 0.070 4.810 4.740 0.001 0.000 0.175 111 N C 1.607 177.084 175.510 -0.054 0.000 1.051 111 N CA 0.483 53.536 53.050 0.004 0.000 0.899 111 N CB 0.190 38.649 38.487 -0.047 0.000 1.000 111 N HN -0.033 nan 8.380 nan 0.000 0.451 112 M N 0.570 120.122 119.600 -0.080 0.000 2.077 112 M HA -0.015 4.466 4.480 0.001 0.000 0.261 112 M C 1.890 178.154 176.300 -0.060 0.000 1.070 112 M CA 1.177 56.430 55.300 -0.079 0.000 1.125 112 M CB -0.721 31.823 32.600 -0.094 0.000 1.339 112 M HN 0.308 nan 8.290 nan 0.000 0.409 113 L N -1.413 119.774 121.223 -0.059 0.000 2.079 113 L HA -0.071 4.270 4.340 0.001 0.000 0.210 113 L C 2.507 179.356 176.870 -0.035 0.000 1.081 113 L CA 1.492 56.302 54.840 -0.049 0.000 0.752 113 L CB -2.087 39.943 42.059 -0.049 0.000 0.896 113 L HN 0.299 nan 8.230 nan 0.000 0.433 114 G N 1.900 110.683 108.800 -0.029 0.000 2.484 114 G HA2 -0.247 3.714 3.960 0.001 0.000 0.215 114 G HA3 -0.247 3.714 3.960 0.001 0.000 0.215 114 G C 1.379 176.268 174.900 -0.019 0.000 1.219 114 G CA 0.769 45.859 45.100 -0.017 0.000 0.791 114 G HN 0.548 nan 8.290 nan 0.000 0.550 115 K N 1.177 121.562 120.400 -0.025 0.000 2.743 115 K HA -0.004 4.317 4.320 0.001 0.000 0.219 115 K C -0.440 176.144 176.600 -0.026 0.000 1.003 115 K CA 0.349 56.621 56.287 -0.024 0.000 1.156 115 K CB -0.280 32.202 32.500 -0.031 0.000 0.932 115 K HN 0.336 nan 8.250 nan 0.000 0.490 116 Q N -0.620 119.164 119.800 -0.026 0.000 2.449 116 Q HA -0.150 4.191 4.340 0.001 0.000 0.300 116 Q C -0.431 175.548 176.000 -0.036 0.000 1.317 116 Q CA 0.985 56.772 55.803 -0.027 0.000 0.836 116 Q CB -2.070 26.658 28.738 -0.018 0.000 0.935 116 Q HN 0.533 nan 8.270 nan 0.000 0.305 117 V N -1.568 118.319 119.914 -0.046 0.000 3.012 117 V HA 0.503 4.624 4.120 0.001 0.000 0.307 117 V C 0.448 176.500 176.094 -0.071 0.000 1.166 117 V CA -0.826 61.436 62.300 -0.062 0.000 0.974 117 V CB 2.392 34.172 31.823 -0.071 0.000 1.040 117 V HN 0.458 nan 8.190 nan 0.000 0.428 118 D N 2.015 122.358 120.400 -0.095 0.000 2.327 118 D HA 0.327 4.968 4.640 0.001 0.000 0.205 118 D C 0.745 176.979 176.300 -0.110 0.000 0.989 118 D CA 1.566 55.508 54.000 -0.097 0.000 0.873 118 D CB 1.443 42.172 40.800 -0.118 0.000 0.955 118 D HN 0.984 nan 8.370 nan 0.000 0.515 119 G N 0.274 108.994 108.800 -0.133 0.000 2.623 119 G HA2 0.596 4.557 3.960 0.001 0.000 0.290 119 G HA3 0.596 4.557 3.960 0.001 0.000 0.290 119 G C -1.734 173.098 174.900 -0.112 0.000 1.437 119 G CA -0.625 44.401 45.100 -0.123 0.000 0.798 119 G HN 0.002 nan 8.290 nan 0.000 0.488 120 I N 0.126 120.641 120.570 -0.091 0.000 2.571 120 I HA 0.319 4.490 4.170 0.001 0.000 0.289 120 I C -1.236 174.867 176.117 -0.025 0.000 1.115 120 I CA -0.664 60.597 61.300 -0.065 0.000 1.045 120 I CB 2.394 40.348 38.000 -0.077 0.000 1.238 120 I HN 0.191 nan 8.210 nan 0.000 0.424 121 I N 6.363 126.932 120.570 -0.003 0.000 2.304 121 I HA 0.291 4.462 4.170 0.001 0.000 0.291 121 I C -0.546 175.635 176.117 0.106 0.000 1.018 121 I CA -0.027 61.291 61.300 0.029 0.000 1.260 121 I CB 0.646 38.645 38.000 -0.003 0.000 1.390 121 I HN 0.315 nan 8.210 nan 0.000 0.475 122 F N 7.394 127.301 119.950 -0.071 0.000 2.443 122 F HA 0.693 5.221 4.527 0.001 0.000 0.335 122 F C -0.616 175.134 175.800 -0.084 0.000 1.104 122 F CA -0.836 57.111 58.000 -0.087 0.000 1.013 122 F CB 0.924 39.869 39.000 -0.091 0.000 1.136 122 F HN 0.220 nan 8.300 nan 0.000 0.470 123 M N 6.042 125.327 119.600 -0.526 0.000 2.259 123 M HA 0.263 4.744 4.480 0.001 0.000 0.304 123 M C -0.218 175.483 176.300 -0.999 0.000 1.019 123 M CA -0.485 54.454 55.300 -0.601 0.000 0.922 123 M CB 2.045 34.437 32.600 -0.346 0.000 1.600 123 M HN 0.709 nan 8.290 nan 0.000 0.433 124 S N 1.609 116.778 115.700 -0.884 0.000 3.526 124 S HA 0.580 5.051 4.470 0.001 0.000 0.222 124 S C 1.104 175.471 174.600 -0.388 0.000 1.001 124 S CA 0.936 58.685 58.200 -0.752 0.000 0.831 124 S CB 0.533 63.206 63.200 -0.878 0.000 0.941 124 S HN 1.116 nan 8.310 nan 0.000 0.585 125 G N 1.203 109.851 108.800 -0.253 0.000 2.231 125 G HA2 -0.096 3.865 3.960 0.001 0.000 0.206 125 G HA3 -0.096 3.865 3.960 0.001 0.000 0.206 125 G C -0.169 174.685 174.900 -0.076 0.000 0.996 125 G CA 0.257 45.290 45.100 -0.112 0.000 0.645 125 G HN 0.751 nan 8.290 nan 0.000 0.498 126 N N 0.045 118.678 118.700 -0.111 0.000 3.153 126 N HA 0.290 5.031 4.740 0.001 0.000 0.208 126 N C -0.763 174.713 175.510 -0.058 0.000 1.462 126 N CA -0.083 52.949 53.050 -0.030 0.000 0.754 126 N CB 1.039 39.556 38.487 0.050 0.000 1.558 126 N HN 0.215 nan 8.380 nan 0.000 0.605 127 V N 2.806 122.680 119.914 -0.066 0.000 2.299 127 V HA 0.226 4.347 4.120 0.001 0.000 0.255 127 V C 1.330 177.526 176.094 0.171 0.000 1.100 127 V CA -0.372 61.902 62.300 -0.044 0.000 0.938 127 V CB 0.072 31.887 31.823 -0.014 0.000 1.139 127 V HN 0.624 nan 8.190 nan 0.000 0.490 128 T N 1.139 115.949 114.554 0.426 0.000 2.726 128 T HA 0.115 4.466 4.350 0.001 0.000 0.294 128 T C 1.441 176.259 174.700 0.196 0.000 1.013 128 T CA 0.129 62.399 62.100 0.283 0.000 0.996 128 T CB 0.918 69.928 68.868 0.237 0.000 1.016 128 T HN 0.668 nan 8.240 nan 0.000 0.529 129 E N 0.532 120.797 120.200 0.108 0.000 2.118 129 E HA -0.271 4.080 4.350 0.001 0.000 0.195 129 E C 1.712 178.339 176.600 0.045 0.000 0.992 129 E CA 1.855 58.296 56.400 0.069 0.000 0.804 129 E CB -0.657 29.071 29.700 0.046 0.000 0.741 129 E HN 0.926 nan 8.360 nan 0.000 0.458 130 E N -0.009 120.193 120.200 0.003 0.000 2.047 130 E HA -0.204 4.147 4.350 0.001 0.000 0.191 130 E C 2.221 178.795 176.600 -0.043 0.000 0.987 130 E CA 0.906 57.270 56.400 -0.059 0.000 0.799 130 E CB -0.093 29.520 29.700 -0.145 0.000 0.752 130 E HN 0.384 nan 8.360 nan 0.000 0.449 131 H N 0.121 119.212 119.070 0.035 0.000 2.257 131 H HA -0.184 4.373 4.556 0.001 0.000 0.292 131 H C 2.445 177.786 175.328 0.022 0.000 1.075 131 H CA 1.811 57.883 56.048 0.041 0.000 1.212 131 H CB -0.953 28.874 29.762 0.109 0.000 1.354 131 H HN 0.199 nan 8.280 nan 0.000 0.497 132 V N 1.392 121.417 119.914 0.186 0.000 2.282 132 V HA -0.226 3.895 4.120 0.001 0.000 0.249 132 V C 2.222 178.345 176.094 0.047 0.000 1.057 132 V CA 2.202 64.561 62.300 0.098 0.000 1.032 132 V CB -0.258 31.616 31.823 0.085 0.000 0.645 132 V HN 0.322 nan 8.190 nan 0.000 0.447 133 E N -0.430 119.793 120.200 0.038 0.000 2.153 133 E HA -0.171 4.180 4.350 0.001 0.000 0.194 133 E C 2.277 178.877 176.600 -0.001 0.000 0.988 133 E CA 1.427 57.835 56.400 0.013 0.000 0.811 133 E CB -0.124 29.581 29.700 0.008 0.000 0.746 133 E HN 0.741 nan 8.360 nan 0.000 0.466 134 E N 0.089 120.288 120.200 -0.001 0.000 2.122 134 E HA -0.088 4.263 4.350 0.001 0.000 0.190 134 E C 2.161 178.744 176.600 -0.029 0.000 0.977 134 E CA 0.035 56.423 56.400 -0.020 0.000 0.820 134 E CB -0.119 29.563 29.700 -0.029 0.000 0.770 134 E HN 0.117 nan 8.360 nan 0.000 0.462 135 L N 2.116 123.328 121.223 -0.018 0.000 2.013 135 L HA -0.236 4.105 4.340 0.001 0.000 0.212 135 L C 2.095 178.932 176.870 -0.056 0.000 1.073 135 L CA 1.864 56.675 54.840 -0.049 0.000 0.753 135 L CB -0.597 41.453 42.059 -0.015 0.000 0.890 135 L HN 0.025 nan 8.230 nan 0.000 0.432 136 K N -0.552 119.826 120.400 -0.036 0.000 2.009 136 K HA -0.215 4.106 4.320 0.001 0.000 0.210 136 K C 1.888 178.463 176.600 -0.041 0.000 1.049 136 K CA 1.697 57.959 56.287 -0.041 0.000 0.929 136 K CB -0.334 32.152 32.500 -0.023 0.000 0.714 136 K HN 0.306 nan 8.250 nan 0.000 0.440 137 K N 1.253 121.633 120.400 -0.033 0.000 2.362 137 K HA -0.065 4.256 4.320 0.001 0.000 0.202 137 K C 1.101 177.677 176.600 -0.039 0.000 1.045 137 K CA 0.322 56.590 56.287 -0.031 0.000 0.936 137 K CB -0.183 32.301 32.500 -0.027 0.000 0.747 137 K HN 0.003 nan 8.250 nan 0.000 0.467 138 S N 0.978 116.646 115.700 -0.054 0.000 2.560 138 S HA 0.033 4.504 4.470 0.001 0.000 0.284 138 S C -1.622 172.945 174.600 -0.055 0.000 1.327 138 S CA -1.439 56.724 58.200 -0.063 0.000 1.055 138 S CB 0.784 63.930 63.200 -0.089 0.000 0.868 138 S HN -0.072 nan 8.310 nan 0.000 0.506 139 P HA -0.056 nan 4.420 nan 0.000 0.208 139 P C 0.188 177.463 177.300 -0.043 0.000 1.200 139 P CA 0.706 63.783 63.100 -0.038 0.000 0.924 139 P CB -0.418 31.261 31.700 -0.035 0.000 0.774 140 V N -3.758 116.125 119.914 -0.052 0.000 2.843 140 V HA 0.236 4.357 4.120 0.001 0.000 0.305 140 V C -2.417 173.633 176.094 -0.073 0.000 1.065 140 V CA -2.068 60.198 62.300 -0.056 0.000 1.116 140 V CB -0.885 30.899 31.823 -0.065 0.000 0.968 140 V HN -0.033 nan 8.190 nan 0.000 0.487 141 P HA 0.347 nan 4.420 nan 0.000 0.268 141 P C -0.836 176.387 177.300 -0.129 0.000 1.205 141 P CA 0.031 63.063 63.100 -0.112 0.000 0.771 141 P CB 0.784 32.461 31.700 -0.037 0.000 0.858 142 V N 3.807 123.616 119.914 -0.174 0.000 2.577 142 V HA 0.493 4.614 4.120 0.001 0.000 0.303 142 V C -0.276 175.744 176.094 -0.124 0.000 1.042 142 V CA -0.718 61.508 62.300 -0.122 0.000 0.872 142 V CB 2.203 33.957 31.823 -0.116 0.000 0.998 142 V HN 0.408 nan 8.190 nan 0.000 0.423 143 V N 6.351 126.235 119.914 -0.050 0.000 2.588 143 V HA 0.667 4.788 4.120 0.001 0.000 0.304 143 V C -0.589 175.535 176.094 0.050 0.000 1.042 143 V CA -0.481 61.810 62.300 -0.016 0.000 0.877 143 V CB 1.843 33.671 31.823 0.009 0.000 0.996 143 V HN 0.749 nan 8.190 nan 0.000 0.425 144 L N 5.268 126.530 121.223 0.065 0.000 2.456 144 L HA 0.854 5.195 4.340 0.001 0.000 0.257 144 L C 0.428 177.325 176.870 0.045 0.000 1.162 144 L CA -0.129 54.748 54.840 0.061 0.000 0.808 144 L CB 1.132 43.217 42.059 0.043 0.000 1.136 144 L HN 0.884 nan 8.230 nan 0.000 0.466 145 A N 1.673 124.512 122.820 0.031 0.000 2.414 145 A HA 0.645 4.966 4.320 0.001 0.000 0.286 145 A C 0.325 177.991 177.584 0.136 0.000 1.073 145 A CA 0.036 52.115 52.037 0.070 0.000 0.727 145 A CB 1.312 20.339 19.000 0.045 0.000 1.215 145 A HN 1.298 nan 8.150 nan 0.000 0.430 146 A N 1.489 124.437 122.820 0.214 0.000 2.860 146 A HA 0.033 4.354 4.320 0.001 0.000 0.267 146 A C 0.427 178.186 177.584 0.291 0.000 1.421 146 A CA 1.233 53.494 52.037 0.375 0.000 0.831 146 A CB -2.407 16.907 19.000 0.523 0.000 1.041 146 A HN 2.349 nan 8.150 nan 0.000 0.623 147 S N -1.021 114.782 115.700 0.170 0.000 2.546 147 S HA 0.773 5.244 4.470 0.001 0.000 0.272 147 S C -0.276 174.360 174.600 0.061 0.000 1.140 147 S CA -0.278 57.945 58.200 0.038 0.000 0.920 147 S CB 1.925 65.053 63.200 -0.120 0.000 1.083 147 S HN 1.679 nan 8.310 nan 0.000 0.476 148 I N -0.684 119.915 120.570 0.049 0.000 2.822 148 I HA 0.960 5.131 4.170 0.001 0.000 0.312 148 I C -0.736 175.400 176.117 0.031 0.000 1.011 148 I CA -0.964 60.377 61.300 0.069 0.000 1.105 148 I CB 1.859 39.926 38.000 0.112 0.000 1.291 148 I HN 0.825 nan 8.210 nan 0.000 0.474 149 E N 1.819 122.048 120.200 0.048 0.000 2.291 149 E HA 0.378 4.729 4.350 0.001 0.000 0.276 149 E C -0.621 176.011 176.600 0.053 0.000 0.896 149 E CA -0.770 55.660 56.400 0.051 0.000 0.774 149 E CB 1.795 31.531 29.700 0.060 0.000 1.227 149 E HN 0.517 nan 8.360 nan 0.000 0.413 150 S N 1.859 117.592 115.700 0.054 0.000 2.368 150 S HA -0.269 4.202 4.470 0.001 0.000 0.226 150 S C 1.831 176.460 174.600 0.049 0.000 1.044 150 S CA 2.273 60.505 58.200 0.053 0.000 1.062 150 S CB -0.654 62.581 63.200 0.059 0.000 0.931 150 S HN 0.871 nan 8.310 nan 0.000 0.440 151 T N 1.324 115.908 114.554 0.050 0.000 2.977 151 T HA -0.144 4.207 4.350 0.001 0.000 0.271 151 T C 0.633 175.358 174.700 0.041 0.000 1.105 151 T CA 1.162 63.288 62.100 0.043 0.000 1.116 151 T CB -1.139 67.755 68.868 0.043 0.000 0.878 151 T HN 0.624 nan 8.240 nan 0.000 0.509 152 N N 0.873 119.600 118.700 0.044 0.000 2.702 152 N HA -0.265 4.476 4.740 0.001 0.000 0.255 152 N C 0.290 175.824 175.510 0.040 0.000 0.983 152 N CA 1.306 54.383 53.050 0.044 0.000 0.768 152 N CB -2.020 36.493 38.487 0.043 0.000 0.918 152 N HN 0.709 nan 8.380 nan 0.000 0.540 153 Q N -0.609 119.213 119.800 0.036 0.000 2.349 153 Q HA 0.231 4.572 4.340 0.001 0.000 0.209 153 Q C 0.983 176.995 176.000 0.019 0.000 0.920 153 Q CA 0.707 56.528 55.803 0.029 0.000 0.901 153 Q CB 0.462 29.215 28.738 0.025 0.000 1.021 153 Q HN 0.867 nan 8.270 nan 0.000 0.519 154 I N -0.285 120.295 120.570 0.017 0.000 2.396 154 I HA 0.428 4.599 4.170 0.001 0.000 0.292 154 I C -2.531 173.587 176.117 0.002 0.000 0.999 154 I CA -2.894 58.401 61.300 -0.009 0.000 1.310 154 I CB 0.673 38.676 38.000 0.004 0.000 1.404 154 I HN -0.268 nan 8.210 nan 0.000 0.496 155 P HA -0.001 nan 4.420 nan 0.000 0.260 155 P C -0.771 176.554 177.300 0.040 0.000 1.172 155 P CA 0.398 63.511 63.100 0.021 0.000 0.760 155 P CB 0.364 32.041 31.700 -0.039 0.000 0.773 156 S N 2.021 117.758 115.700 0.062 0.000 2.689 156 S HA 0.370 4.841 4.470 0.001 0.000 0.274 156 S C -0.832 173.807 174.600 0.066 0.000 1.176 156 S CA -0.888 57.350 58.200 0.063 0.000 1.014 156 S CB 0.904 64.142 63.200 0.063 0.000 1.071 156 S HN 0.273 nan 8.310 nan 0.000 0.478 157 V N 3.376 123.329 119.914 0.066 0.000 2.383 157 V HA 0.826 4.947 4.120 0.001 0.000 0.275 157 V C -0.082 176.054 176.094 0.071 0.000 1.036 157 V CA 0.951 63.286 62.300 0.060 0.000 0.889 157 V CB 0.589 32.444 31.823 0.054 0.000 0.985 157 V HN 1.231 nan 8.190 nan 0.000 0.459 158 T N 5.887 120.465 114.554 0.041 0.000 2.618 158 T HA 0.672 5.023 4.350 0.001 0.000 0.286 158 T C -0.532 174.101 174.700 -0.113 0.000 1.027 158 T CA -0.021 62.080 62.100 0.001 0.000 1.063 158 T CB 1.475 70.355 68.868 0.019 0.000 1.440 158 T HN 1.083 nan 8.240 nan 0.000 0.505 159 I N -1.139 119.207 120.570 -0.374 0.000 3.294 159 I HA 0.640 4.811 4.170 0.001 0.000 0.311 159 I C -0.877 174.957 176.117 -0.471 0.000 1.111 159 I CA -0.978 60.131 61.300 -0.317 0.000 0.976 159 I CB 1.960 39.810 38.000 -0.250 0.000 1.260 159 I HN 0.437 nan 8.210 nan 0.000 0.474 160 D N 0.964 121.216 120.400 -0.247 0.000 2.563 160 D HA 0.187 4.828 4.640 0.001 0.000 0.222 160 D C 0.775 176.972 176.300 -0.172 0.000 1.145 160 D CA -0.045 53.856 54.000 -0.166 0.000 1.001 160 D CB -0.123 40.670 40.800 -0.011 0.000 1.049 160 D HN 0.610 nan 8.370 nan 0.000 0.515 161 Y N 0.687 121.009 120.300 0.036 0.000 2.132 161 Y HA -0.267 4.284 4.550 0.002 0.000 0.280 161 Y C 2.452 178.388 175.900 0.060 0.000 1.193 161 Y CA 1.101 59.250 58.100 0.082 0.000 1.157 161 Y CB 0.117 38.591 38.460 0.023 0.000 0.966 161 Y HN 0.349 nan 8.280 nan 0.000 0.511 162 E N 0.623 120.927 120.200 0.173 0.000 2.051 162 E HA -0.269 4.082 4.350 0.001 0.000 0.192 162 E C 2.136 178.803 176.600 0.112 0.000 0.991 162 E CA 1.524 58.000 56.400 0.126 0.000 0.799 162 E CB -0.135 29.619 29.700 0.090 0.000 0.748 162 E HN 0.430 nan 8.360 nan 0.000 0.449 163 Q N 0.627 120.458 119.800 0.051 0.000 2.050 163 Q HA -0.090 4.251 4.340 0.001 0.000 0.202 163 Q C 1.961 178.000 176.000 0.066 0.000 0.980 163 Q CA 2.287 58.126 55.803 0.060 0.000 0.840 163 Q CB -0.686 28.104 28.738 0.088 0.000 0.898 163 Q HN 0.295 nan 8.270 nan 0.000 0.424 164 A N 0.564 123.254 122.820 -0.215 0.000 1.859 164 A HA -0.187 4.134 4.320 0.001 0.000 0.217 164 A C 2.352 179.974 177.584 0.063 0.000 1.198 164 A CA 2.626 54.489 52.037 -0.289 0.000 0.629 164 A CB -1.557 17.251 19.000 -0.320 0.000 0.830 164 A HN 0.567 nan 8.150 nan 0.000 0.446 165 A N -1.432 121.513 122.820 0.208 0.000 1.927 165 A HA -0.167 4.154 4.320 0.001 0.000 0.220 165 A C 2.085 179.520 177.584 -0.249 0.000 1.185 165 A CA 2.028 54.073 52.037 0.013 0.000 0.639 165 A CB -0.787 18.286 19.000 0.122 0.000 0.820 165 A HN 0.797 nan 8.150 nan 0.000 0.451 166 F N 1.312 121.169 119.950 -0.154 0.000 2.084 166 F HA -0.155 4.373 4.527 0.002 0.000 0.296 166 F C 1.914 177.638 175.800 -0.127 0.000 1.111 166 F CA 2.097 60.016 58.000 -0.135 0.000 1.224 166 F CB -0.323 38.644 39.000 -0.056 0.000 0.991 166 F HN 0.267 nan 8.300 nan 0.000 0.471 167 D N 0.751 121.339 120.400 0.314 0.000 2.149 167 D HA -0.212 4.429 4.640 0.001 0.000 0.198 167 D C 2.352 178.650 176.300 -0.002 0.000 0.990 167 D CA 1.444 55.580 54.000 0.226 0.000 0.839 167 D CB -0.737 40.231 40.800 0.279 0.000 0.948 167 D HN 0.423 nan 8.370 nan 0.000 0.460 168 A N 1.093 123.827 122.820 -0.143 0.000 1.845 168 A HA -0.162 4.159 4.320 0.001 0.000 0.215 168 A C 2.480 179.897 177.584 -0.279 0.000 1.195 168 A CA 2.001 53.892 52.037 -0.243 0.000 0.616 168 A CB -1.098 17.614 19.000 -0.480 0.000 0.832 168 A HN 0.199 nan 8.150 nan 0.000 0.443 169 V N -0.274 119.356 119.914 -0.473 0.000 2.407 169 V HA -0.278 3.843 4.120 0.001 0.000 0.248 169 V C 2.465 178.401 176.094 -0.263 0.000 1.055 169 V CA 3.111 65.212 62.300 -0.332 0.000 1.049 169 V CB -0.676 30.932 31.823 -0.359 0.000 0.662 169 V HN 0.655 nan 8.190 nan 0.000 0.455 170 Q N 1.008 120.594 119.800 -0.357 0.000 2.096 170 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 170 Q C 2.440 178.393 176.000 -0.079 0.000 0.982 170 Q CA 2.491 58.133 55.803 -0.268 0.000 0.850 170 Q CB -0.940 27.642 28.738 -0.261 0.000 0.901 170 Q HN 0.803 nan 8.270 nan 0.000 0.422 171 S N -1.107 114.584 115.700 -0.016 0.000 2.400 171 S HA -0.134 4.337 4.470 0.001 0.000 0.232 171 S C 1.772 176.413 174.600 0.070 0.000 1.025 171 S CA 1.298 59.552 58.200 0.089 0.000 0.993 171 S CB -0.225 63.115 63.200 0.233 0.000 0.808 171 S HN 0.485 nan 8.310 nan 0.000 0.478 172 L N 0.530 121.763 121.223 0.017 0.000 2.095 172 L HA 0.055 4.395 4.340 0.001 0.000 0.204 172 L C 2.452 179.387 176.870 0.108 0.000 1.080 172 L CA 1.078 55.930 54.840 0.019 0.000 0.759 172 L CB -0.500 41.517 42.059 -0.071 0.000 0.914 172 L HN 0.327 nan 8.230 nan 0.000 0.439 173 I N 0.110 120.701 120.570 0.035 0.000 2.179 173 I HA -0.287 3.884 4.170 0.001 0.000 0.242 173 I C 1.820 177.964 176.117 0.046 0.000 1.088 173 I CA 1.226 62.549 61.300 0.038 0.000 1.357 173 I CB -0.515 37.461 38.000 -0.040 0.000 1.051 173 I HN 0.248 nan 8.210 nan 0.000 0.409 174 D N 0.091 120.508 120.400 0.029 0.000 2.309 174 D HA -0.147 4.494 4.640 0.001 0.000 0.212 174 D C 2.037 178.359 176.300 0.036 0.000 0.968 174 D CA 1.008 55.022 54.000 0.023 0.000 0.882 174 D CB -0.126 40.683 40.800 0.014 0.000 0.918 174 D HN 0.155 nan 8.370 nan 0.000 0.503 175 S N -0.937 114.814 115.700 0.085 0.000 2.556 175 S HA 0.326 4.797 4.470 0.001 0.000 0.216 175 S C 0.992 175.628 174.600 0.059 0.000 0.970 175 S CA 0.539 58.799 58.200 0.100 0.000 0.912 175 S CB -0.128 63.182 63.200 0.184 0.000 0.790 175 S HN 0.325 nan 8.310 nan 0.000 0.504 176 G N 2.196 111.017 108.800 0.035 0.000 2.520 176 G HA2 -0.128 3.833 3.960 0.001 0.000 0.264 176 G HA3 -0.128 3.833 3.960 0.001 0.000 0.264 176 G C -0.490 174.289 174.900 -0.202 0.000 1.140 176 G CA -0.337 44.725 45.100 -0.064 0.000 1.012 176 G HN 0.604 nan 8.290 nan 0.000 0.511 177 H N -0.362 118.719 119.070 0.019 0.000 2.600 177 H HA 0.410 4.967 4.556 0.001 0.000 0.357 177 H C 0.428 175.777 175.328 0.034 0.000 1.106 177 H CA -0.690 55.380 56.048 0.035 0.000 1.193 177 H CB 2.016 31.807 29.762 0.047 0.000 1.594 177 H HN 0.154 nan 8.280 nan 0.000 0.526 178 K N 1.714 122.200 120.400 0.142 0.000 2.344 178 K HA 0.081 4.402 4.320 0.001 0.000 0.200 178 K C 0.022 176.712 176.600 0.151 0.000 1.132 178 K CA 0.278 56.626 56.287 0.101 0.000 0.935 178 K CB 0.349 32.883 32.500 0.057 0.000 1.089 178 K HN 0.478 nan 8.250 nan 0.000 0.496 179 N N 1.476 120.311 118.700 0.224 0.000 2.918 179 N HA 0.247 4.988 4.740 0.001 0.000 0.247 179 N C -1.134 174.631 175.510 0.426 0.000 1.117 179 N CA -0.091 53.193 53.050 0.389 0.000 1.005 179 N CB 0.299 39.022 38.487 0.394 0.000 1.297 179 N HN -0.014 nan 8.380 nan 0.000 0.513 180 I N 1.551 122.370 120.570 0.414 0.000 2.339 180 I HA 0.460 4.631 4.170 0.001 0.000 0.290 180 I C 0.505 176.901 176.117 0.464 0.000 0.994 180 I CA -0.543 60.947 61.300 0.317 0.000 1.191 180 I CB 1.482 39.623 38.000 0.235 0.000 1.343 180 I HN 0.309 nan 8.210 nan 0.000 0.458 181 A N 6.300 129.202 122.820 0.136 0.000 2.274 181 A HA 0.765 5.086 4.320 0.001 0.000 0.297 181 A C -0.931 176.732 177.584 0.130 0.000 1.191 181 A CA -0.334 51.725 52.037 0.037 0.000 0.889 181 A CB 0.736 19.532 19.000 -0.341 0.000 1.294 181 A HN 0.671 nan 8.150 nan 0.000 0.506 182 F N 0.107 119.881 119.950 -0.294 0.000 2.653 182 F HA 0.488 5.016 4.527 0.002 0.000 0.327 182 F C -1.319 174.284 175.800 -0.328 0.000 1.195 182 F CA -0.799 56.961 58.000 -0.400 0.000 0.993 182 F CB 1.551 40.013 39.000 -0.896 0.000 1.259 182 F HN 0.305 nan 8.300 nan 0.000 0.478 183 V N 5.471 125.013 119.914 -0.620 0.000 2.334 183 V HA 0.297 4.418 4.120 0.001 0.000 0.267 183 V C 0.147 175.543 176.094 -1.163 0.000 1.040 183 V CA -0.213 61.649 62.300 -0.730 0.000 0.866 183 V CB 0.849 32.431 31.823 -0.402 0.000 1.019 183 V HN 0.755 nan 8.190 nan 0.000 0.468 184 S N 4.016 118.892 115.700 -1.372 0.000 2.713 184 S HA 0.786 5.257 4.470 0.001 0.000 0.283 184 S C 0.624 174.833 174.600 -0.651 0.000 1.161 184 S CA 0.130 57.644 58.200 -1.144 0.000 0.999 184 S CB 1.605 64.184 63.200 -1.034 0.000 1.039 184 S HN 0.886 nan 8.310 nan 0.000 0.548 185 G N 0.671 109.159 108.800 -0.520 0.000 2.535 185 G HA2 0.401 4.362 3.960 0.001 0.000 0.282 185 G HA3 0.401 4.362 3.960 0.001 0.000 0.282 185 G C -0.089 174.458 174.900 -0.589 0.000 1.350 185 G CA -0.141 44.445 45.100 -0.856 0.000 1.039 185 G HN 1.032 nan 8.290 nan 0.000 0.509 186 T N -0.961 113.235 114.554 -0.596 0.000 2.866 186 T HA 0.011 4.362 4.350 0.001 0.000 0.293 186 T C 1.257 175.891 174.700 -0.110 0.000 1.005 186 T CA -0.414 61.529 62.100 -0.260 0.000 1.162 186 T CB 0.825 69.610 68.868 -0.138 0.000 0.968 186 T HN 0.160 nan 8.240 nan 0.000 0.530 187 L N 2.124 123.301 121.223 -0.076 0.000 2.456 187 L HA 0.002 4.343 4.340 0.001 0.000 0.224 187 L C 2.568 179.529 176.870 0.152 0.000 1.148 187 L CA 1.259 56.117 54.840 0.029 0.000 0.825 187 L CB -0.674 41.383 42.059 -0.004 0.000 0.937 187 L HN 0.819 nan 8.230 nan 0.000 0.450 188 E N -0.481 119.777 120.200 0.097 0.000 2.481 188 E HA -0.056 4.295 4.350 0.001 0.000 0.195 188 E C 0.056 176.819 176.600 0.273 0.000 1.047 188 E CA 0.049 56.524 56.400 0.124 0.000 0.867 188 E CB -0.270 29.454 29.700 0.040 0.000 0.858 188 E HN 0.483 nan 8.360 nan 0.000 0.513 189 E N 3.434 123.761 120.200 0.211 0.000 2.223 189 E HA 0.055 4.406 4.350 0.001 0.000 0.282 189 E C -1.595 174.966 176.600 -0.065 0.000 1.046 189 E CA -1.946 54.518 56.400 0.107 0.000 0.857 189 E CB 1.189 30.930 29.700 0.068 0.000 1.055 189 E HN -0.032 nan 8.360 nan 0.000 0.409 190 P HA -0.264 nan 4.420 nan 0.000 0.217 190 P C 1.477 178.496 177.300 -0.468 0.000 1.158 190 P CA 1.153 63.930 63.100 -0.539 0.000 0.887 190 P CB 0.170 31.780 31.700 -0.150 0.000 0.792 191 I N 0.323 120.743 120.570 -0.250 0.000 2.194 191 I HA -0.280 3.891 4.170 0.001 0.000 0.246 191 I C 1.867 177.861 176.117 -0.205 0.000 1.093 191 I CA 1.617 62.775 61.300 -0.236 0.000 1.355 191 I CB -1.204 36.602 38.000 -0.323 0.000 1.046 191 I HN -0.072 nan 8.210 nan 0.000 0.413 192 N N -0.856 117.748 118.700 -0.160 0.000 2.124 192 N HA -0.170 4.571 4.740 0.001 0.000 0.188 192 N C 1.961 177.484 175.510 0.022 0.000 1.045 192 N CA 1.202 54.229 53.050 -0.038 0.000 0.846 192 N CB -0.499 37.983 38.487 -0.007 0.000 1.020 192 N HN 0.573 nan 8.380 nan 0.000 0.432 193 H N 0.203 119.301 119.070 0.046 0.000 2.423 193 H HA 0.133 4.690 4.556 0.001 0.000 0.297 193 H C 1.579 176.949 175.328 0.070 0.000 1.075 193 H CA 1.422 57.508 56.048 0.063 0.000 1.342 193 H CB -0.116 29.670 29.762 0.041 0.000 1.395 193 H HN 0.223 nan 8.280 nan 0.000 0.530 194 A N 0.858 123.515 122.820 -0.272 0.000 2.081 194 A HA 0.066 4.387 4.320 0.001 0.000 0.214 194 A C 1.995 179.577 177.584 -0.004 0.000 1.158 194 A CA 0.364 52.358 52.037 -0.073 0.000 0.724 194 A CB 0.237 19.147 19.000 -0.150 0.000 0.826 194 A HN 0.198 nan 8.150 nan 0.000 0.463 195 K N -0.524 119.867 120.400 -0.016 0.000 2.418 195 K HA 0.212 4.533 4.320 0.001 0.000 0.208 195 K C 1.572 178.216 176.600 0.072 0.000 1.261 195 K CA 0.657 56.973 56.287 0.049 0.000 0.874 195 K CB -0.487 32.061 32.500 0.081 0.000 1.451 195 K HN 0.263 nan 8.250 nan 0.000 0.466 196 K N 1.419 121.845 120.400 0.044 0.000 1.973 196 K HA -0.084 4.237 4.320 0.001 0.000 0.212 196 K C 2.116 178.731 176.600 0.025 0.000 1.047 196 K CA 1.556 57.870 56.287 0.046 0.000 0.937 196 K CB -0.583 31.934 32.500 0.028 0.000 0.721 196 K HN -0.047 nan 8.250 nan 0.000 0.440 197 V N 1.867 121.867 119.914 0.143 0.000 2.287 197 V HA -0.304 3.817 4.120 0.001 0.000 0.248 197 V C 1.945 178.159 176.094 0.201 0.000 1.053 197 V CA 1.973 64.400 62.300 0.211 0.000 1.027 197 V CB -0.248 31.773 31.823 0.330 0.000 0.646 197 V HN 0.222 nan 8.190 nan 0.000 0.447 198 K N 0.610 121.104 120.400 0.156 0.000 2.152 198 K HA -0.057 4.264 4.320 0.001 0.000 0.206 198 K C 1.987 178.664 176.600 0.129 0.000 1.048 198 K CA 1.529 57.897 56.287 0.135 0.000 0.933 198 K CB -1.030 31.536 32.500 0.110 0.000 0.721 198 K HN 0.633 nan 8.250 nan 0.000 0.447 199 G N -1.088 107.785 108.800 0.122 0.000 2.464 199 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 199 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 199 G C 1.470 176.416 174.900 0.076 0.000 1.138 199 G CA 0.606 45.794 45.100 0.146 0.000 0.793 199 G HN 0.425 nan 8.290 nan 0.000 0.539 200 Y N 1.054 121.276 120.300 -0.131 0.000 2.206 200 Y HA 0.159 4.710 4.550 0.002 0.000 0.292 200 Y C 2.732 178.576 175.900 -0.094 0.000 1.123 200 Y CA 1.724 59.695 58.100 -0.216 0.000 1.142 200 Y CB -0.050 38.221 38.460 -0.315 0.000 1.006 200 Y HN 0.074 nan 8.280 nan 0.000 0.518 201 K N 0.260 120.639 120.400 -0.035 0.000 2.063 201 K HA -0.216 4.105 4.320 0.001 0.000 0.208 201 K C 2.337 178.873 176.600 -0.106 0.000 1.048 201 K CA 1.724 57.944 56.287 -0.112 0.000 0.928 201 K CB -0.191 32.361 32.500 0.088 0.000 0.713 201 K HN 0.267 nan 8.250 nan 0.000 0.442 202 R N 0.412 120.920 120.500 0.013 0.000 2.070 202 R HA -0.133 4.208 4.340 0.001 0.000 0.232 202 R C 2.183 178.516 176.300 0.054 0.000 1.138 202 R CA 1.667 57.837 56.100 0.117 0.000 0.936 202 R CB -0.428 30.045 30.300 0.287 0.000 0.839 202 R HN 0.201 nan 8.270 nan 0.000 0.429 203 A N 0.678 123.375 122.820 -0.206 0.000 1.986 203 A HA -0.195 4.126 4.320 0.001 0.000 0.220 203 A C 2.033 179.357 177.584 -0.432 0.000 1.171 203 A CA 1.421 52.963 52.037 -0.825 0.000 0.640 203 A CB -0.588 17.614 19.000 -1.330 0.000 0.811 203 A HN 0.371 nan 8.150 nan 0.000 0.451 204 L N -0.094 120.895 121.223 -0.389 0.000 2.023 204 L HA -0.091 4.250 4.340 0.001 0.000 0.205 204 L C 3.017 179.780 176.870 -0.179 0.000 1.073 204 L CA 2.692 57.336 54.840 -0.326 0.000 0.745 204 L CB -0.910 40.849 42.059 -0.501 0.000 0.900 204 L HN 0.617 nan 8.230 nan 0.000 0.435 205 T N -3.824 110.652 114.554 -0.129 0.000 2.777 205 T HA -0.160 4.191 4.350 0.001 0.000 0.266 205 T C 1.640 176.325 174.700 -0.026 0.000 1.040 205 T CA 1.164 63.228 62.100 -0.061 0.000 1.141 205 T CB -0.558 68.292 68.868 -0.030 0.000 0.868 205 T HN 0.396 nan 8.240 nan 0.000 0.444 206 E N 1.323 121.526 120.200 0.005 0.000 2.171 206 E HA -0.105 4.246 4.350 0.001 0.000 0.197 206 E C 1.954 178.563 176.600 0.015 0.000 0.997 206 E CA 1.293 57.718 56.400 0.041 0.000 0.810 206 E CB -0.277 29.501 29.700 0.130 0.000 0.738 206 E HN 0.534 nan 8.360 nan 0.000 0.467 207 S N -0.963 114.725 115.700 -0.020 0.000 2.743 207 S HA 0.174 4.645 4.470 0.001 0.000 0.230 207 S C 1.265 175.849 174.600 -0.025 0.000 0.950 207 S CA 0.599 58.784 58.200 -0.024 0.000 0.976 207 S CB -0.374 62.794 63.200 -0.052 0.000 0.779 207 S HN 0.470 nan 8.310 nan 0.000 0.487 208 G N 0.761 109.548 108.800 -0.022 0.000 2.353 208 G HA2 -0.291 3.670 3.960 0.001 0.000 0.258 208 G HA3 -0.291 3.670 3.960 0.001 0.000 0.258 208 G C 0.159 175.040 174.900 -0.032 0.000 1.013 208 G CA 0.590 45.677 45.100 -0.021 0.000 0.622 208 G HN 0.551 nan 8.290 nan 0.000 0.535 209 L N 2.080 123.277 121.223 -0.044 0.000 2.517 209 L HA 0.348 4.689 4.340 0.001 0.000 0.294 209 L C -1.642 175.192 176.870 -0.060 0.000 1.264 209 L CA -0.705 54.104 54.840 -0.051 0.000 0.839 209 L CB 0.070 42.091 42.059 -0.064 0.000 1.098 209 L HN 0.096 nan 8.230 nan 0.000 0.525 210 P HA 0.280 nan 4.420 nan 0.000 0.296 210 P C -1.144 176.110 177.300 -0.077 0.000 1.301 210 P CA -0.533 62.528 63.100 -0.064 0.000 0.862 210 P CB 1.482 33.143 31.700 -0.065 0.000 1.046 211 V N 4.628 124.511 119.914 -0.051 0.000 2.461 211 V HA 0.298 4.419 4.120 0.001 0.000 0.275 211 V C 0.537 176.629 176.094 -0.003 0.000 1.047 211 V CA -0.151 62.142 62.300 -0.012 0.000 0.955 211 V CB 0.308 32.145 31.823 0.023 0.000 0.988 211 V HN 0.444 nan 8.190 nan 0.000 0.471 212 R N 3.109 123.611 120.500 0.004 0.000 2.310 212 R HA 0.357 4.698 4.340 0.001 0.000 0.324 212 R C 0.738 177.107 176.300 0.114 0.000 0.955 212 R CA -0.487 55.593 56.100 -0.034 0.000 0.830 212 R CB 0.925 31.037 30.300 -0.313 0.000 1.154 212 R HN 0.661 nan 8.270 nan 0.000 0.458 213 D N 0.997 121.451 120.400 0.091 0.000 2.190 213 D HA -0.159 4.482 4.640 0.001 0.000 0.200 213 D C 0.669 177.039 176.300 0.116 0.000 0.992 213 D CA 1.548 55.610 54.000 0.104 0.000 0.854 213 D CB 0.229 41.066 40.800 0.062 0.000 0.936 213 D HN 0.405 nan 8.370 nan 0.000 0.462 214 S N 0.071 115.844 115.700 0.122 0.000 2.474 214 S HA -0.130 4.341 4.470 0.001 0.000 0.235 214 S C 1.428 176.198 174.600 0.283 0.000 0.997 214 S CA 0.397 58.689 58.200 0.154 0.000 0.949 214 S CB -0.154 63.131 63.200 0.141 0.000 0.766 214 S HN 0.302 nan 8.310 nan 0.000 0.517 215 Y N 0.822 121.156 120.300 0.057 0.000 2.500 215 Y HA 0.389 4.940 4.550 0.002 0.000 0.270 215 Y C 0.552 176.460 175.900 0.013 0.000 1.134 215 Y CA -1.087 57.056 58.100 0.071 0.000 1.293 215 Y CB -0.060 38.501 38.460 0.169 0.000 1.063 215 Y HN 0.164 nan 8.280 nan 0.000 0.534 216 I N 1.077 121.725 120.570 0.131 0.000 2.310 216 I HA 0.207 4.377 4.170 0.001 0.000 0.287 216 I C -0.809 175.238 176.117 -0.116 0.000 1.073 216 I CA -0.377 60.905 61.300 -0.030 0.000 1.216 216 I CB 0.494 38.528 38.000 0.057 0.000 1.415 216 I HN -0.366 nan 8.210 nan 0.000 0.480 217 V N 5.580 125.363 119.914 -0.219 0.000 2.472 217 V HA 0.294 4.415 4.120 0.001 0.000 0.290 217 V C 0.256 176.159 176.094 -0.319 0.000 1.037 217 V CA -0.765 61.405 62.300 -0.217 0.000 0.908 217 V CB 1.786 33.496 31.823 -0.188 0.000 0.985 217 V HN 0.592 nan 8.190 nan 0.000 0.454 218 E N 2.164 122.208 120.200 -0.259 0.000 2.200 218 E HA 0.541 4.892 4.350 0.001 0.000 0.283 218 E C 0.232 176.661 176.600 -0.286 0.000 1.015 218 E CA -0.115 56.107 56.400 -0.296 0.000 0.819 218 E CB 1.769 31.336 29.700 -0.223 0.000 1.081 218 E HN 0.887 nan 8.360 nan 0.000 0.397 219 G N 1.506 110.091 108.800 -0.358 0.000 2.753 219 G HA2 0.238 4.199 3.960 0.001 0.000 0.285 219 G HA3 0.238 4.199 3.960 0.001 0.000 0.285 219 G C -0.376 174.304 174.900 -0.367 0.000 1.344 219 G CA -0.517 44.391 45.100 -0.319 0.000 1.050 219 G HN 0.635 nan 8.290 nan 0.000 0.532 220 D N -3.172 117.044 120.400 -0.306 0.000 2.740 220 D HA 0.122 4.763 4.640 0.001 0.000 0.301 220 D C 0.028 176.233 176.300 -0.158 0.000 1.408 220 D CA -0.953 52.876 54.000 -0.284 0.000 0.808 220 D CB -0.725 40.003 40.800 -0.121 0.000 1.128 220 D HN 0.568 nan 8.370 nan 0.000 0.465 221 Y N -0.834 119.409 120.300 -0.095 0.000 4.929 221 Y HA -0.328 4.222 4.550 0.001 0.000 0.253 221 Y C 0.813 176.685 175.900 -0.046 0.000 0.946 221 Y CA 0.900 58.951 58.100 -0.083 0.000 1.905 221 Y CB -2.217 36.207 38.460 -0.060 0.000 1.400 221 Y HN 0.363 nan 8.280 nan 0.000 0.531 222 T N -2.955 111.637 114.554 0.065 0.000 2.918 222 T HA 0.301 4.652 4.350 0.001 0.000 0.283 222 T C 0.596 175.328 174.700 0.054 0.000 1.001 222 T CA -0.115 62.027 62.100 0.070 0.000 1.041 222 T CB 1.617 70.512 68.868 0.045 0.000 1.028 222 T HN 0.217 nan 8.240 nan 0.000 0.511 223 Y N 1.526 121.810 120.300 -0.027 0.000 2.128 223 Y HA -0.154 4.397 4.550 0.001 0.000 0.284 223 Y C 1.967 177.833 175.900 -0.055 0.000 1.154 223 Y CA 2.126 60.197 58.100 -0.047 0.000 1.149 223 Y CB -0.561 37.861 38.460 -0.064 0.000 0.976 223 Y HN 0.726 nan 8.280 nan 0.000 0.505 224 D N -0.515 119.829 120.400 -0.093 0.000 2.144 224 D HA -0.169 4.472 4.640 0.001 0.000 0.199 224 D C 2.397 178.583 176.300 -0.189 0.000 0.984 224 D CA 1.693 55.583 54.000 -0.184 0.000 0.834 224 D CB -0.506 40.273 40.800 -0.035 0.000 0.955 224 D HN 0.519 nan 8.370 nan 0.000 0.465 225 S N -0.064 115.553 115.700 -0.138 0.000 2.500 225 S HA -0.042 4.428 4.470 0.001 0.000 0.239 225 S C 2.010 176.495 174.600 -0.192 0.000 0.989 225 S CA 1.190 59.301 58.200 -0.149 0.000 0.951 225 S CB -0.322 62.792 63.200 -0.142 0.000 0.759 225 S HN 0.235 nan 8.310 nan 0.000 0.523 226 G N 1.435 110.094 108.800 -0.235 0.000 2.411 226 G HA2 0.089 4.050 3.960 0.001 0.000 0.213 226 G HA3 0.089 4.050 3.960 0.001 0.000 0.213 226 G C 1.240 175.987 174.900 -0.254 0.000 1.166 226 G CA 0.561 45.512 45.100 -0.248 0.000 0.802 226 G HN 0.523 nan 8.290 nan 0.000 0.533 227 I N 1.096 121.468 120.570 -0.329 0.000 2.179 227 I HA -0.086 4.085 4.170 0.001 0.000 0.242 227 I C 2.459 178.477 176.117 -0.164 0.000 1.088 227 I CA 1.006 62.161 61.300 -0.241 0.000 1.357 227 I CB -0.061 37.790 38.000 -0.248 0.000 1.051 227 I HN 0.010 nan 8.210 nan 0.000 0.409 228 E N 0.474 120.577 120.200 -0.162 0.000 2.333 228 E HA -0.142 4.209 4.350 0.001 0.000 0.198 228 E C 2.204 178.728 176.600 -0.126 0.000 1.007 228 E CA 1.143 57.468 56.400 -0.125 0.000 0.845 228 E CB -0.313 29.319 29.700 -0.115 0.000 0.766 228 E HN 0.550 nan 8.360 nan 0.000 0.507 229 A N 0.181 122.910 122.820 -0.151 0.000 1.984 229 A HA -0.008 4.313 4.320 0.001 0.000 0.214 229 A C 2.413 179.914 177.584 -0.137 0.000 1.173 229 A CA 0.599 52.542 52.037 -0.157 0.000 0.673 229 A CB -0.005 18.876 19.000 -0.198 0.000 0.830 229 A HN 0.137 nan 8.150 nan 0.000 0.453 230 V N 0.117 119.956 119.914 -0.125 0.000 2.535 230 V HA -0.115 4.006 4.120 0.001 0.000 0.246 230 V C 2.296 178.341 176.094 -0.081 0.000 1.045 230 V CA 1.533 63.771 62.300 -0.102 0.000 1.058 230 V CB -0.711 31.060 31.823 -0.086 0.000 0.689 230 V HN 0.426 nan 8.190 nan 0.000 0.461 231 E N 0.823 120.976 120.200 -0.077 0.000 2.118 231 E HA -0.269 4.082 4.350 0.001 0.000 0.195 231 E C 2.151 178.719 176.600 -0.052 0.000 0.992 231 E CA 1.422 57.787 56.400 -0.057 0.000 0.804 231 E CB -0.201 29.466 29.700 -0.056 0.000 0.741 231 E HN 0.592 nan 8.360 nan 0.000 0.458 232 K N 0.412 120.773 120.400 -0.064 0.000 2.228 232 K HA -0.001 4.320 4.320 0.001 0.000 0.202 232 K C 2.096 178.668 176.600 -0.048 0.000 1.051 232 K CA 0.350 56.605 56.287 -0.053 0.000 0.960 232 K CB 0.146 32.609 32.500 -0.063 0.000 0.743 232 K HN 0.059 nan 8.250 nan 0.000 0.458 233 L N 0.421 121.601 121.223 -0.071 0.000 2.354 233 L HA 0.049 4.390 4.340 0.001 0.000 0.212 233 L C 1.508 178.342 176.870 -0.059 0.000 1.091 233 L CA 0.189 54.978 54.840 -0.085 0.000 0.828 233 L CB 0.092 42.058 42.059 -0.154 0.000 0.973 233 L HN 0.119 nan 8.230 nan 0.000 0.461 234 L N 0.134 121.328 121.223 -0.049 0.000 2.713 234 L HA -0.021 4.320 4.340 0.001 0.000 0.245 234 L C 0.724 177.587 176.870 -0.011 0.000 1.169 234 L CA 0.690 55.513 54.840 -0.028 0.000 0.962 234 L CB -0.178 41.865 42.059 -0.027 0.000 1.161 234 L HN 0.315 nan 8.230 nan 0.000 0.427 235 E N -1.177 119.019 120.200 -0.006 0.000 2.858 235 E HA 0.052 4.403 4.350 0.001 0.000 0.195 235 E C -0.057 176.557 176.600 0.022 0.000 0.952 235 E CA -0.115 56.288 56.400 0.006 0.000 1.294 235 E CB 1.021 30.720 29.700 -0.003 0.000 1.048 235 E HN 0.208 nan 8.360 nan 0.000 0.485 236 E N 0.738 120.961 120.200 0.039 0.000 2.351 236 E HA 0.022 4.373 4.350 0.001 0.000 0.255 236 E C 0.721 177.368 176.600 0.078 0.000 1.188 236 E CA -0.012 56.435 56.400 0.079 0.000 0.940 236 E CB 0.731 30.522 29.700 0.151 0.000 1.094 236 E HN -0.134 nan 8.360 nan 0.000 0.474 237 D N 0.815 121.265 120.400 0.084 0.000 2.078 237 D HA -0.119 4.522 4.640 0.001 0.000 0.193 237 D C -0.334 176.013 176.300 0.079 0.000 0.990 237 D CA 1.211 55.250 54.000 0.064 0.000 0.827 237 D CB 0.211 41.040 40.800 0.049 0.000 0.975 237 D HN 0.431 nan 8.370 nan 0.000 0.451 238 E N 1.306 121.579 120.200 0.120 0.000 2.028 238 E HA 0.153 4.504 4.350 0.001 0.000 0.266 238 E C -0.459 176.264 176.600 0.206 0.000 0.962 238 E CA -0.316 56.170 56.400 0.145 0.000 0.784 238 E CB 1.174 30.958 29.700 0.140 0.000 1.114 238 E HN 0.066 nan 8.360 nan 0.000 0.414 239 K N 3.812 124.283 120.400 0.118 0.000 2.451 239 K HA 0.125 4.446 4.320 0.001 0.000 0.280 239 K C -2.272 174.373 176.600 0.075 0.000 1.020 239 K CA -1.432 54.895 56.287 0.067 0.000 1.008 239 K CB -0.072 32.449 32.500 0.035 0.000 0.917 239 K HN 0.190 nan 8.250 nan 0.000 0.478 240 P HA -0.006 nan 4.420 nan 0.000 0.269 240 P C 0.330 177.658 177.300 0.046 0.000 1.215 240 P CA -0.044 63.034 63.100 -0.036 0.000 0.780 240 P CB 0.583 32.073 31.700 -0.351 0.000 0.898 241 T N -1.391 113.248 114.554 0.141 0.000 3.037 241 T HA 0.437 4.788 4.350 0.001 0.000 0.251 241 T C 0.541 175.333 174.700 0.154 0.000 1.079 241 T CA 0.059 62.286 62.100 0.212 0.000 1.067 241 T CB 0.189 69.270 68.868 0.356 0.000 0.948 241 T HN 0.534 nan 8.240 nan 0.000 0.496 242 A N 1.341 124.187 122.820 0.043 0.000 2.520 242 A HA 0.685 5.005 4.320 0.001 0.000 0.298 242 A C -1.461 176.117 177.584 -0.011 0.000 1.051 242 A CA -0.891 51.094 52.037 -0.087 0.000 0.690 242 A CB 1.292 20.067 19.000 -0.375 0.000 1.281 242 A HN 0.194 nan 8.150 nan 0.000 0.402 243 I N 1.547 122.122 120.570 0.009 0.000 2.474 243 I HA 0.470 4.641 4.170 0.001 0.000 0.294 243 I C -1.003 175.215 176.117 0.170 0.000 1.005 243 I CA -0.606 60.726 61.300 0.054 0.000 1.113 243 I CB 1.421 39.413 38.000 -0.013 0.000 1.289 243 I HN 0.662 nan 8.210 nan 0.000 0.436 244 F N 6.963 126.970 119.950 0.094 0.000 2.402 244 F HA 0.610 5.138 4.527 0.002 0.000 0.355 244 F C -0.828 175.131 175.800 0.265 0.000 1.123 244 F CA -0.974 57.117 58.000 0.152 0.000 1.021 244 F CB 1.169 40.252 39.000 0.139 0.000 1.160 244 F HN 0.113 nan 8.300 nan 0.000 0.451 245 V N 6.240 126.004 119.914 -0.250 0.000 2.398 245 V HA 0.368 4.489 4.120 0.001 0.000 0.286 245 V C 1.096 176.900 176.094 -0.484 0.000 1.026 245 V CA -0.212 61.895 62.300 -0.322 0.000 0.868 245 V CB 1.143 32.873 31.823 -0.154 0.000 0.982 245 V HN 0.961 nan 8.190 nan 0.000 0.443 246 G N 2.855 111.403 108.800 -0.419 0.000 2.776 246 G HA2 0.110 4.071 3.960 0.001 0.000 0.209 246 G HA3 0.110 4.071 3.960 0.001 0.000 0.209 246 G C 0.538 175.294 174.900 -0.241 0.000 1.145 246 G CA 0.601 45.477 45.100 -0.374 0.000 0.791 246 G HN 0.625 nan 8.290 nan 0.000 0.530 247 T N -0.750 113.731 114.554 -0.122 0.000 3.041 247 T HA 0.256 4.607 4.350 0.001 0.000 0.321 247 T C -0.075 174.629 174.700 0.007 0.000 1.184 247 T CA -0.628 61.447 62.100 -0.041 0.000 1.050 247 T CB 1.855 70.726 68.868 0.004 0.000 1.159 247 T HN -0.104 nan 8.240 nan 0.000 0.469 248 D N 1.367 121.791 120.400 0.040 0.000 2.116 248 D HA -0.112 4.529 4.640 0.001 0.000 0.193 248 D C 1.804 178.145 176.300 0.069 0.000 0.998 248 D CA 1.437 55.473 54.000 0.060 0.000 0.836 248 D CB 0.228 41.070 40.800 0.070 0.000 0.951 248 D HN 0.705 nan 8.370 nan 0.000 0.449 249 E N -0.639 119.601 120.200 0.067 0.000 2.118 249 E HA -0.141 4.210 4.350 0.001 0.000 0.195 249 E C 2.098 178.769 176.600 0.117 0.000 0.992 249 E CA 0.761 57.221 56.400 0.100 0.000 0.804 249 E CB 0.047 29.799 29.700 0.087 0.000 0.741 249 E HN 0.272 nan 8.360 nan 0.000 0.458 250 M N -0.514 119.114 119.600 0.047 0.000 2.236 250 M HA -0.047 4.434 4.480 0.001 0.000 0.266 250 M C 2.444 178.729 176.300 -0.026 0.000 1.070 250 M CA 0.993 56.279 55.300 -0.023 0.000 1.137 250 M CB -0.049 32.495 32.600 -0.093 0.000 1.378 250 M HN 0.140 nan 8.290 nan 0.000 0.426 251 A N 0.622 123.443 122.820 0.001 0.000 1.948 251 A HA -0.176 4.145 4.320 0.001 0.000 0.220 251 A C 1.982 179.615 177.584 0.082 0.000 1.177 251 A CA 1.590 53.639 52.037 0.019 0.000 0.636 251 A CB -0.765 18.256 19.000 0.035 0.000 0.815 251 A HN 0.364 nan 8.150 nan 0.000 0.449 252 L N -0.351 120.968 121.223 0.160 0.000 2.093 252 L HA -0.030 4.311 4.340 0.001 0.000 0.208 252 L C 2.701 179.802 176.870 0.385 0.000 1.085 252 L CA 1.725 56.756 54.840 0.317 0.000 0.755 252 L CB -0.902 41.362 42.059 0.342 0.000 0.904 252 L HN 0.403 nan 8.230 nan 0.000 0.435 253 G N -1.507 107.348 108.800 0.093 0.000 2.443 253 G HA2 -0.140 3.821 3.960 0.001 0.000 0.219 253 G HA3 -0.140 3.821 3.960 0.001 0.000 0.219 253 G C 1.583 176.376 174.900 -0.178 0.000 1.131 253 G CA 0.863 45.705 45.100 -0.431 0.000 0.775 253 G HN 0.264 nan 8.290 nan 0.000 0.547 254 V N 0.759 120.634 119.914 -0.064 0.000 2.591 254 V HA 0.005 4.126 4.120 0.001 0.000 0.249 254 V C 2.662 178.756 176.094 -0.000 0.000 1.053 254 V CA 0.951 63.219 62.300 -0.054 0.000 1.068 254 V CB -0.136 31.652 31.823 -0.058 0.000 0.689 254 V HN 0.380 nan 8.190 nan 0.000 0.462 255 I N -0.623 119.985 120.570 0.062 0.000 2.333 255 I HA -0.173 3.998 4.170 0.001 0.000 0.246 255 I C 2.454 178.575 176.117 0.007 0.000 1.106 255 I CA 1.394 62.713 61.300 0.031 0.000 1.411 255 I CB -0.365 37.647 38.000 0.021 0.000 1.082 255 I HN 0.373 nan 8.210 nan 0.000 0.420 256 H N 0.350 119.447 119.070 0.044 0.000 2.333 256 H HA -0.024 4.532 4.556 0.001 0.000 0.302 256 H C 2.341 177.669 175.328 0.001 0.000 1.075 256 H CA 1.487 57.570 56.048 0.058 0.000 1.348 256 H CB -0.728 29.133 29.762 0.166 0.000 1.393 256 H HN 0.260 nan 8.280 nan 0.000 0.509 257 G N 0.304 109.149 108.800 0.074 0.000 2.440 257 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 257 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 257 G C 1.904 176.800 174.900 -0.006 0.000 1.154 257 G CA 1.092 46.187 45.100 -0.008 0.000 0.767 257 G HN 0.532 nan 8.290 nan 0.000 0.552 258 A N 1.093 123.907 122.820 -0.009 0.000 1.873 258 A HA -0.071 4.250 4.320 0.001 0.000 0.215 258 A C 2.382 179.962 177.584 -0.007 0.000 1.186 258 A CA 1.967 53.996 52.037 -0.014 0.000 0.616 258 A CB -0.472 18.517 19.000 -0.017 0.000 0.823 258 A HN 0.591 nan 8.150 nan 0.000 0.442 259 Q N -1.234 118.561 119.800 -0.009 0.000 2.378 259 Q HA -0.086 4.255 4.340 0.001 0.000 0.205 259 Q C 0.583 176.586 176.000 0.004 0.000 0.954 259 Q CA 1.086 56.882 55.803 -0.012 0.000 0.901 259 Q CB -0.254 28.459 28.738 -0.041 0.000 0.981 259 Q HN 0.444 nan 8.270 nan 0.000 0.483 260 D N 1.307 121.719 120.400 0.020 0.000 2.219 260 D HA -0.071 4.570 4.640 0.001 0.000 0.205 260 D C 1.350 177.659 176.300 0.014 0.000 0.970 260 D CA 0.668 54.685 54.000 0.029 0.000 0.851 260 D CB 0.122 40.946 40.800 0.039 0.000 0.943 260 D HN 0.202 nan 8.370 nan 0.000 0.488 261 R N -0.323 120.180 120.500 0.006 0.000 2.320 261 R HA 0.158 4.499 4.340 0.001 0.000 0.211 261 R C 1.391 177.693 176.300 0.004 0.000 0.931 261 R CA 0.546 56.648 56.100 0.003 0.000 1.071 261 R CB 0.290 30.588 30.300 -0.003 0.000 1.025 261 R HN 0.220 nan 8.270 nan 0.000 0.495 262 G N 0.815 109.618 108.800 0.005 0.000 2.299 262 G HA2 -0.296 3.665 3.960 0.001 0.000 0.237 262 G HA3 -0.296 3.665 3.960 0.001 0.000 0.237 262 G C 0.206 175.108 174.900 0.003 0.000 1.027 262 G CA 0.044 45.147 45.100 0.004 0.000 0.619 262 G HN 0.308 nan 8.290 nan 0.000 0.513 263 L N 1.850 123.074 121.223 0.003 0.000 2.529 263 L HA 0.420 4.761 4.340 0.001 0.000 0.287 263 L C 0.537 177.409 176.870 0.002 0.000 1.241 263 L CA 0.358 55.201 54.840 0.004 0.000 0.857 263 L CB 0.493 42.553 42.059 0.003 0.000 1.113 263 L HN 0.499 nan 8.230 nan 0.000 0.504 264 N N 3.057 121.761 118.700 0.007 0.000 2.321 264 N HA 0.355 5.096 4.740 0.001 0.000 0.299 264 N C -1.638 173.879 175.510 0.012 0.000 1.048 264 N CA -0.471 52.582 53.050 0.005 0.000 0.836 264 N CB 1.714 40.206 38.487 0.008 0.000 1.269 264 N HN 0.373 nan 8.380 nan 0.000 0.486 265 V N 5.006 124.923 119.914 0.005 0.000 2.435 265 V HA 0.445 4.566 4.120 0.001 0.000 0.290 265 V C -1.381 174.724 176.094 0.019 0.000 1.030 265 V CA -1.255 61.053 62.300 0.013 0.000 0.881 265 V CB 1.844 33.668 31.823 0.002 0.000 0.983 265 V HN 0.663 nan 8.190 nan 0.000 0.445 266 P HA 0.120 nan 4.420 nan 0.000 0.267 266 P C 0.546 177.886 177.300 0.066 0.000 1.289 266 P CA 0.068 63.199 63.100 0.052 0.000 0.866 266 P CB 0.535 32.274 31.700 0.064 0.000 1.309 267 N N 1.203 119.932 118.700 0.049 0.000 2.025 267 N HA -0.130 4.611 4.740 0.001 0.000 0.194 267 N C 1.307 176.851 175.510 0.056 0.000 1.044 267 N CA 1.460 54.540 53.050 0.049 0.000 0.851 267 N CB -0.677 37.828 38.487 0.031 0.000 1.036 267 N HN 0.211 nan 8.380 nan 0.000 0.422 268 D N -0.049 120.379 120.400 0.046 0.000 2.348 268 D HA 0.080 4.721 4.640 0.001 0.000 0.211 268 D C 0.204 176.543 176.300 0.064 0.000 0.998 268 D CA 0.256 54.285 54.000 0.048 0.000 0.873 268 D CB 0.991 41.809 40.800 0.030 0.000 0.925 268 D HN 0.100 nan 8.370 nan 0.000 0.524 269 L N 1.364 122.627 121.223 0.068 0.000 2.710 269 L HA 0.193 4.534 4.340 0.001 0.000 0.262 269 L C -1.463 175.437 176.870 0.049 0.000 0.940 269 L CA -0.243 54.635 54.840 0.064 0.000 0.944 269 L CB 2.136 44.212 42.059 0.028 0.000 1.348 269 L HN -0.262 nan 8.230 nan 0.000 0.425 270 E N 4.511 124.732 120.200 0.034 0.000 2.216 270 E HA 0.547 4.898 4.350 0.001 0.000 0.279 270 E C -1.065 175.520 176.600 -0.024 0.000 0.997 270 E CA -0.586 55.811 56.400 -0.005 0.000 0.817 270 E CB 2.875 32.540 29.700 -0.059 0.000 1.096 270 E HN 0.378 nan 8.360 nan 0.000 0.393 271 I N 3.232 123.812 120.570 0.016 0.000 2.608 271 I HA 0.382 4.553 4.170 0.001 0.000 0.295 271 I C -0.755 175.406 176.117 0.073 0.000 1.049 271 I CA -0.382 60.943 61.300 0.040 0.000 1.063 271 I CB 1.604 39.623 38.000 0.032 0.000 1.248 271 I HN 0.392 nan 8.210 nan 0.000 0.424 272 I N 4.539 125.187 120.570 0.130 0.000 2.466 272 I HA 0.487 4.658 4.170 0.001 0.000 0.289 272 I C 0.447 176.688 176.117 0.207 0.000 1.026 272 I CA -0.387 61.010 61.300 0.161 0.000 1.078 272 I CB 1.848 39.970 38.000 0.204 0.000 1.249 272 I HN 0.663 nan 8.210 nan 0.000 0.429 273 G N 4.608 113.485 108.800 0.128 0.000 2.543 273 G HA2 0.616 4.577 3.960 0.001 0.000 0.267 273 G HA3 0.616 4.577 3.960 0.001 0.000 0.267 273 G C -1.533 173.498 174.900 0.218 0.000 1.406 273 G CA -0.145 45.027 45.100 0.120 0.000 1.048 273 G HN 0.385 nan 8.290 nan 0.000 0.548 274 F N -1.083 118.860 119.950 -0.011 0.000 2.615 274 F HA 0.446 4.973 4.527 0.001 0.000 0.312 274 F C -0.207 175.555 175.800 -0.062 0.000 1.119 274 F CA -0.525 57.474 58.000 -0.003 0.000 0.979 274 F CB 2.117 41.103 39.000 -0.022 0.000 1.266 274 F HN 0.571 nan 8.300 nan 0.000 0.444 275 D N 1.691 122.117 120.400 0.043 0.000 1.818 275 D HA -0.197 4.444 4.640 0.001 0.000 0.245 275 D C 0.042 176.397 176.300 0.092 0.000 0.943 275 D CA 1.292 55.346 54.000 0.089 0.000 1.357 275 D CB -0.865 39.986 40.800 0.084 0.000 1.436 275 D HN 0.644 nan 8.370 nan 0.000 0.732 276 N N 0.622 119.350 118.700 0.046 0.000 2.756 276 N HA -0.172 4.569 4.740 0.001 0.000 0.248 276 N C -0.185 175.375 175.510 0.084 0.000 1.062 276 N CA 1.702 54.775 53.050 0.038 0.000 0.696 276 N CB -1.250 37.239 38.487 0.003 0.000 0.946 276 N HN 0.667 nan 8.380 nan 0.000 0.548 277 T N -2.238 112.382 114.554 0.112 0.000 2.689 277 T HA 0.183 4.534 4.350 0.001 0.000 0.308 277 T C 1.778 176.517 174.700 0.066 0.000 1.021 277 T CA 0.338 62.506 62.100 0.113 0.000 0.973 277 T CB 0.659 69.602 68.868 0.126 0.000 1.113 277 T HN 0.458 nan 8.240 nan 0.000 0.522 278 R N 0.185 120.715 120.500 0.049 0.000 2.189 278 R HA 0.045 4.386 4.340 0.001 0.000 0.223 278 R C 2.216 178.536 176.300 0.033 0.000 1.092 278 R CA 0.961 57.081 56.100 0.033 0.000 0.989 278 R CB -0.921 29.392 30.300 0.023 0.000 0.876 278 R HN 0.637 nan 8.270 nan 0.000 0.457 279 L N 1.425 122.671 121.223 0.039 0.000 2.265 279 L HA -0.097 4.244 4.340 0.001 0.000 0.215 279 L C 2.054 178.952 176.870 0.047 0.000 1.117 279 L CA 0.985 55.848 54.840 0.039 0.000 0.782 279 L CB -0.324 41.762 42.059 0.045 0.000 0.914 279 L HN 0.240 nan 8.230 nan 0.000 0.441 280 S N -0.732 114.996 115.700 0.046 0.000 2.419 280 S HA -0.140 4.331 4.470 0.001 0.000 0.233 280 S C 1.808 176.430 174.600 0.037 0.000 1.016 280 S CA 1.796 60.022 58.200 0.042 0.000 0.974 280 S CB -0.260 62.960 63.200 0.033 0.000 0.786 280 S HN 0.648 nan 8.310 nan 0.000 0.492 281 T N -1.599 112.974 114.554 0.033 0.000 3.105 281 T HA 0.372 4.723 4.350 0.001 0.000 0.253 281 T C 0.734 175.451 174.700 0.029 0.000 1.047 281 T CA -0.123 61.994 62.100 0.029 0.000 0.944 281 T CB -0.212 68.670 68.868 0.023 0.000 1.016 281 T HN 0.202 nan 8.240 nan 0.000 0.544 282 M N 2.099 121.720 119.600 0.034 0.000 2.655 282 M HA 0.350 4.831 4.480 0.001 0.000 0.311 282 M C -0.731 175.601 176.300 0.054 0.000 1.229 282 M CA -0.333 54.987 55.300 0.034 0.000 0.972 282 M CB 0.606 33.220 32.600 0.022 0.000 1.366 282 M HN 0.178 nan 8.290 nan 0.000 0.500 283 V N -2.056 117.894 119.914 0.059 0.000 3.167 283 V HA 0.707 4.827 4.120 0.001 0.000 0.310 283 V C -0.621 175.493 176.094 0.032 0.000 1.207 283 V CA -1.171 61.174 62.300 0.074 0.000 1.059 283 V CB 2.347 34.227 31.823 0.096 0.000 1.079 283 V HN 0.121 nan 8.190 nan 0.000 0.446 284 R N 1.819 122.317 120.500 -0.003 0.000 2.518 284 R HA 0.528 4.869 4.340 0.001 0.000 0.296 284 R C -2.971 173.298 176.300 -0.053 0.000 1.080 284 R CA -1.457 54.633 56.100 -0.017 0.000 0.922 284 R CB 1.905 32.196 30.300 -0.014 0.000 1.184 284 R HN 0.706 nan 8.270 nan 0.000 0.445 285 P HA 0.100 nan 4.420 nan 0.000 0.272 285 P C -0.561 176.749 177.300 0.016 0.000 1.223 285 P CA -0.392 62.710 63.100 0.002 0.000 0.784 285 P CB 1.004 32.710 31.700 0.011 0.000 0.923 286 Q N 0.661 120.477 119.800 0.026 0.000 2.330 286 Q HA 0.127 4.468 4.340 0.001 0.000 0.279 286 Q C 0.053 176.075 176.000 0.037 0.000 1.024 286 Q CA -0.390 55.432 55.803 0.033 0.000 0.900 286 Q CB 0.270 29.027 28.738 0.033 0.000 1.221 286 Q HN 0.366 nan 8.270 nan 0.000 0.396 287 L N 2.194 123.440 121.223 0.039 0.000 2.380 287 L HA 0.106 4.447 4.340 0.001 0.000 0.273 287 L C -0.297 176.584 176.870 0.019 0.000 1.138 287 L CA 0.604 55.466 54.840 0.037 0.000 0.832 287 L CB 1.164 43.250 42.059 0.046 0.000 1.124 287 L HN 0.497 nan 8.230 nan 0.000 0.454 288 T N 4.212 118.773 114.554 0.012 0.000 2.729 288 T HA 0.356 4.707 4.350 0.001 0.000 0.296 288 T C -0.140 174.514 174.700 -0.077 0.000 0.928 288 T CA -0.102 61.964 62.100 -0.057 0.000 1.045 288 T CB 0.453 69.289 68.868 -0.053 0.000 0.902 288 T HN 0.682 nan 8.240 nan 0.000 0.500 289 S N 2.666 118.298 115.700 -0.112 0.000 2.599 289 S HA 0.622 5.093 4.470 0.001 0.000 0.294 289 S C -0.398 174.093 174.600 -0.182 0.000 1.094 289 S CA -0.740 57.410 58.200 -0.082 0.000 0.931 289 S CB 1.191 64.375 63.200 -0.026 0.000 1.093 289 S HN 0.391 nan 8.310 nan 0.000 0.488 290 V N 3.606 123.380 119.914 -0.233 0.000 2.455 290 V HA 0.256 4.377 4.120 0.001 0.000 0.273 290 V C 0.008 175.863 176.094 -0.399 0.000 1.045 290 V CA -0.435 61.619 62.300 -0.409 0.000 0.976 290 V CB 1.139 32.488 31.823 -0.789 0.000 0.993 290 V HN 0.706 nan 8.190 nan 0.000 0.475 291 V N 5.882 125.663 119.914 -0.220 0.000 2.521 291 V HA 0.163 4.284 4.120 0.001 0.000 0.286 291 V C 0.259 176.313 176.094 -0.067 0.000 1.034 291 V CA 0.074 62.313 62.300 -0.103 0.000 1.045 291 V CB 0.963 32.764 31.823 -0.037 0.000 0.974 291 V HN 0.945 nan 8.190 nan 0.000 0.480 292 Q N 7.273 127.084 119.800 0.019 0.000 2.339 292 Q HA 0.351 4.692 4.340 0.001 0.000 0.268 292 Q C -2.375 173.719 176.000 0.157 0.000 1.027 292 Q CA -1.988 53.887 55.803 0.121 0.000 0.759 292 Q CB 2.204 31.096 28.738 0.257 0.000 1.244 292 Q HN 0.532 nan 8.270 nan 0.000 0.464 293 P HA -0.039 nan 4.420 nan 0.000 0.244 293 P C 0.383 177.769 177.300 0.144 0.000 1.723 293 P CA 0.305 63.480 63.100 0.125 0.000 1.110 293 P CB 0.106 31.868 31.700 0.103 0.000 1.972 294 M N 0.528 120.219 119.600 0.151 0.000 2.143 294 M HA -0.239 4.242 4.480 0.001 0.000 0.258 294 M C 1.929 178.287 176.300 0.097 0.000 1.071 294 M CA 2.144 57.505 55.300 0.102 0.000 1.088 294 M CB -0.834 31.786 32.600 0.033 0.000 1.360 294 M HN 0.173 nan 8.290 nan 0.000 0.404 295 Y N 1.223 121.539 120.300 0.027 0.000 2.163 295 Y HA -0.256 4.294 4.550 0.001 0.000 0.288 295 Y C 1.928 177.853 175.900 0.042 0.000 1.136 295 Y CA 1.865 59.982 58.100 0.029 0.000 1.147 295 Y CB -0.157 38.319 38.460 0.027 0.000 0.987 295 Y HN 0.215 nan 8.280 nan 0.000 0.509 296 D N 0.447 120.947 120.400 0.167 0.000 2.133 296 D HA -0.234 4.406 4.640 0.001 0.000 0.195 296 D C 2.249 178.548 176.300 -0.003 0.000 0.997 296 D CA 1.931 55.980 54.000 0.083 0.000 0.840 296 D CB -0.425 40.444 40.800 0.114 0.000 0.947 296 D HN 0.457 nan 8.370 nan 0.000 0.452 297 I N 0.728 121.309 120.570 0.019 0.000 2.179 297 I HA -0.179 3.992 4.170 0.001 0.000 0.242 297 I C 2.545 178.642 176.117 -0.034 0.000 1.088 297 I CA 1.426 62.738 61.300 0.019 0.000 1.357 297 I CB -0.630 37.410 38.000 0.067 0.000 1.051 297 I HN 0.046 nan 8.210 nan 0.000 0.409 298 G N 0.562 109.305 108.800 -0.095 0.000 2.433 298 G HA2 -0.251 3.709 3.960 0.001 0.000 0.216 298 G HA3 -0.251 3.709 3.960 0.001 0.000 0.216 298 G C 1.891 176.695 174.900 -0.158 0.000 1.186 298 G CA 0.918 45.939 45.100 -0.132 0.000 0.779 298 G HN 0.489 nan 8.290 nan 0.000 0.543 299 A N 0.177 122.840 122.820 -0.261 0.000 1.869 299 A HA -0.087 4.234 4.320 0.001 0.000 0.218 299 A C 2.609 180.175 177.584 -0.031 0.000 1.203 299 A CA 2.425 54.359 52.037 -0.172 0.000 0.638 299 A CB -0.934 17.941 19.000 -0.209 0.000 0.831 299 A HN 0.364 nan 8.150 nan 0.000 0.450 300 V N -0.491 119.412 119.914 -0.017 0.000 2.515 300 V HA -0.159 3.962 4.120 0.001 0.000 0.250 300 V C 2.952 179.062 176.094 0.026 0.000 1.058 300 V CA 1.763 64.077 62.300 0.023 0.000 1.064 300 V CB -1.135 30.706 31.823 0.031 0.000 0.675 300 V HN 0.653 nan 8.190 nan 0.000 0.461 301 A N -0.681 122.141 122.820 0.004 0.000 1.929 301 A HA -0.132 4.189 4.320 0.001 0.000 0.216 301 A C 2.249 179.828 177.584 -0.008 0.000 1.176 301 A CA 1.532 53.577 52.037 0.014 0.000 0.628 301 A CB -0.376 18.625 19.000 0.003 0.000 0.816 301 A HN 0.368 nan 8.150 nan 0.000 0.444 302 M N -0.838 118.722 119.600 -0.066 0.000 2.099 302 M HA -0.109 4.372 4.480 0.001 0.000 0.262 302 M C 2.329 178.567 176.300 -0.103 0.000 1.067 302 M CA 1.598 56.802 55.300 -0.159 0.000 1.124 302 M CB -0.967 31.418 32.600 -0.359 0.000 1.353 302 M HN 0.559 nan 8.290 nan 0.000 0.410 303 R N 0.352 120.857 120.500 0.008 0.000 2.094 303 R HA -0.210 4.131 4.340 0.001 0.000 0.239 303 R C 2.196 178.535 176.300 0.066 0.000 1.137 303 R CA 1.660 57.827 56.100 0.112 0.000 0.943 303 R CB -0.521 29.853 30.300 0.124 0.000 0.850 303 R HN 0.204 nan 8.270 nan 0.000 0.433 304 L N 0.905 122.168 121.223 0.065 0.000 2.012 304 L HA -0.203 4.138 4.340 0.001 0.000 0.210 304 L C 2.429 179.409 176.870 0.185 0.000 1.073 304 L CA 1.421 56.322 54.840 0.102 0.000 0.748 304 L CB -0.638 41.524 42.059 0.171 0.000 0.891 304 L HN 0.274 nan 8.230 nan 0.000 0.431 305 L N -1.383 119.934 121.223 0.157 0.000 2.046 305 L HA -0.206 4.135 4.340 0.001 0.000 0.208 305 L C 2.356 179.284 176.870 0.097 0.000 1.077 305 L CA 2.175 57.107 54.840 0.154 0.000 0.747 305 L CB -0.887 41.173 42.059 0.001 0.000 0.896 305 L HN 0.283 nan 8.230 nan 0.000 0.432 306 T N -0.426 114.160 114.554 0.052 0.000 2.746 306 T HA -0.201 4.150 4.350 0.001 0.000 0.267 306 T C 1.865 176.600 174.700 0.060 0.000 1.039 306 T CA 1.677 63.831 62.100 0.091 0.000 1.142 306 T CB -0.159 68.837 68.868 0.213 0.000 0.866 306 T HN 0.367 nan 8.240 nan 0.000 0.444 307 K N 0.135 120.530 120.400 -0.009 0.000 2.063 307 K HA -0.107 4.214 4.320 0.001 0.000 0.208 307 K C 2.087 178.597 176.600 -0.151 0.000 1.048 307 K CA 1.527 57.741 56.287 -0.122 0.000 0.928 307 K CB -0.337 32.009 32.500 -0.258 0.000 0.713 307 K HN 0.473 nan 8.250 nan 0.000 0.442 308 Y N 0.512 120.816 120.300 0.007 0.000 2.293 308 Y HA -0.048 4.503 4.550 0.001 0.000 0.291 308 Y C 2.106 177.999 175.900 -0.011 0.000 1.137 308 Y CA 0.694 58.792 58.100 -0.004 0.000 1.202 308 Y CB -0.128 38.324 38.460 -0.012 0.000 0.990 308 Y HN -0.020 nan 8.280 nan 0.000 0.537 309 M N -0.306 119.369 119.600 0.125 0.000 2.682 309 M HA -0.075 4.406 4.480 0.001 0.000 0.235 309 M C 0.101 176.429 176.300 0.047 0.000 1.114 309 M CA 1.276 56.608 55.300 0.053 0.000 1.053 309 M CB -0.305 32.291 32.600 -0.006 0.000 1.599 309 M HN 0.319 nan 8.290 nan 0.000 0.520 310 N N -0.050 118.677 118.700 0.046 0.000 2.232 310 N HA 0.117 4.858 4.740 0.001 0.000 0.240 310 N C -0.662 174.857 175.510 0.016 0.000 1.307 310 N CA -0.207 52.862 53.050 0.031 0.000 0.859 310 N CB 0.694 39.202 38.487 0.034 0.000 1.260 310 N HN 0.044 nan 8.380 nan 0.000 0.501 311 K N 1.150 121.565 120.400 0.024 0.000 3.012 311 K HA -0.224 4.097 4.320 0.001 0.000 0.259 311 K C -1.062 175.530 176.600 -0.014 0.000 0.989 311 K CA 0.849 57.147 56.287 0.017 0.000 0.728 311 K CB -1.204 31.310 32.500 0.023 0.000 1.260 311 K HN 0.459 nan 8.250 nan 0.000 0.480 312 E N 0.862 121.029 120.200 -0.055 0.000 2.175 312 E HA 0.132 4.483 4.350 0.001 0.000 0.278 312 E C 0.431 176.959 176.600 -0.119 0.000 0.969 312 E CA -0.530 55.829 56.400 -0.069 0.000 0.796 312 E CB 1.185 30.845 29.700 -0.066 0.000 1.104 312 E HN 0.243 nan 8.360 nan 0.000 0.395 313 T N -0.874 113.633 114.554 -0.078 0.000 2.724 313 T HA 0.114 4.465 4.350 0.001 0.000 0.324 313 T C 0.300 174.922 174.700 -0.130 0.000 1.071 313 T CA -0.595 61.457 62.100 -0.080 0.000 1.061 313 T CB 0.495 69.341 68.868 -0.036 0.000 0.990 313 T HN 0.148 nan 8.240 nan 0.000 0.543 314 V N 2.528 122.376 119.914 -0.110 0.000 2.501 314 V HA 0.207 4.328 4.120 0.001 0.000 0.277 314 V C 0.092 176.171 176.094 -0.026 0.000 1.004 314 V CA -0.873 61.361 62.300 -0.111 0.000 0.862 314 V CB 1.381 33.072 31.823 -0.220 0.000 1.035 314 V HN 1.104 nan 8.190 nan 0.000 0.448 315 D N 1.850 122.240 120.400 -0.017 0.000 3.008 315 D HA 0.114 4.755 4.640 0.001 0.000 0.242 315 D C -0.044 176.264 176.300 0.014 0.000 1.222 315 D CA -0.083 53.920 54.000 0.004 0.000 0.883 315 D CB 0.735 41.535 40.800 0.001 0.000 1.110 315 D HN 0.325 nan 8.370 nan 0.000 0.455 316 S N -0.272 115.443 115.700 0.025 0.000 2.705 316 S HA 0.008 4.479 4.470 0.001 0.000 0.163 316 S C 0.355 174.996 174.600 0.068 0.000 0.785 316 S CA -0.585 57.638 58.200 0.038 0.000 0.990 316 S CB 0.805 64.023 63.200 0.029 0.000 1.526 316 S HN 0.232 nan 8.310 nan 0.000 0.434 317 S N 1.681 117.433 115.700 0.086 0.000 2.329 317 S HA 0.194 4.665 4.470 0.001 0.000 0.215 317 S C 0.877 175.542 174.600 0.108 0.000 1.031 317 S CA 0.589 58.868 58.200 0.132 0.000 0.985 317 S CB 0.022 63.293 63.200 0.118 0.000 0.917 317 S HN 0.736 nan 8.310 nan 0.000 0.441 318 I N 3.243 123.858 120.570 0.075 0.000 2.330 318 I HA 0.493 4.664 4.170 0.001 0.000 0.289 318 I C -1.347 174.800 176.117 0.050 0.000 1.001 318 I CA -0.415 60.922 61.300 0.062 0.000 1.193 318 I CB 1.142 39.174 38.000 0.054 0.000 1.345 318 I HN 0.010 nan 8.210 nan 0.000 0.461 319 V N 7.846 127.789 119.914 0.049 0.000 2.483 319 V HA 0.400 4.521 4.120 0.001 0.000 0.295 319 V C -0.079 176.029 176.094 0.023 0.000 1.035 319 V CA -0.598 61.724 62.300 0.037 0.000 0.896 319 V CB 1.694 33.541 31.823 0.042 0.000 0.986 319 V HN 0.682 nan 8.190 nan 0.000 0.447 320 Q N 4.484 124.292 119.800 0.014 0.000 2.454 320 Q HA 0.500 4.841 4.340 0.001 0.000 0.255 320 Q C -1.003 175.001 176.000 0.007 0.000 1.034 320 Q CA -0.377 55.424 55.803 -0.004 0.000 0.736 320 Q CB 1.744 30.477 28.738 -0.009 0.000 1.210 320 Q HN 0.618 nan 8.270 nan 0.000 0.500 321 L N 2.866 124.095 121.223 0.011 0.000 2.467 321 L HA 0.261 4.602 4.340 0.001 0.000 0.270 321 L C -1.958 174.934 176.870 0.037 0.000 1.205 321 L CA -1.748 53.107 54.840 0.025 0.000 0.828 321 L CB -0.091 41.990 42.059 0.037 0.000 1.101 321 L HN 0.225 nan 8.230 nan 0.000 0.479 322 P HA 0.055 nan 4.420 nan 0.000 0.269 322 P C -1.067 176.244 177.300 0.019 0.000 1.209 322 P CA 0.137 63.229 63.100 -0.013 0.000 0.776 322 P CB 0.432 32.106 31.700 -0.043 0.000 0.876 323 H N 1.343 120.393 119.070 -0.033 0.000 2.812 323 H HA 0.792 5.349 4.556 0.001 0.000 0.355 323 H C -0.522 174.780 175.328 -0.042 0.000 1.207 323 H CA -1.029 54.988 56.048 -0.051 0.000 1.217 323 H CB 2.158 31.871 29.762 -0.082 0.000 1.874 323 H HN 0.446 nan 8.280 nan 0.000 0.581 324 R N 0.637 121.150 120.500 0.021 0.000 2.712 324 R HA 0.420 4.761 4.340 0.001 0.000 0.272 324 R C -2.020 174.264 176.300 -0.027 0.000 1.032 324 R CA -0.770 55.314 56.100 -0.026 0.000 0.874 324 R CB 1.574 31.857 30.300 -0.029 0.000 1.256 324 R HN 0.440 nan 8.270 nan 0.000 0.468 325 I N 1.971 122.504 120.570 -0.062 0.000 2.336 325 I HA 0.244 4.415 4.170 0.001 0.000 0.292 325 I C -0.358 175.561 176.117 -0.330 0.000 0.991 325 I CA -0.362 60.756 61.300 -0.304 0.000 1.227 325 I CB 1.664 39.303 38.000 -0.601 0.000 1.366 325 I HN 0.558 nan 8.210 nan 0.000 0.466 326 E N 6.432 126.453 120.200 -0.300 0.000 2.081 326 E HA 0.364 4.715 4.350 0.001 0.000 0.281 326 E C -1.427 175.032 176.600 -0.236 0.000 0.986 326 E CA -0.193 56.122 56.400 -0.141 0.000 0.796 326 E CB 0.242 29.901 29.700 -0.069 0.000 1.085 326 E HN 0.230 nan 8.360 nan 0.000 0.398 327 F N 4.023 123.983 119.950 0.017 0.000 2.396 327 F HA 0.486 5.014 4.527 0.001 0.000 0.343 327 F C 1.255 177.067 175.800 0.021 0.000 1.104 327 F CA -0.218 57.794 58.000 0.021 0.000 1.161 327 F CB 1.080 40.091 39.000 0.019 0.000 1.146 327 F HN 0.415 nan 8.300 nan 0.000 0.522 328 R N 1.061 121.666 120.500 0.175 0.000 3.117 328 R HA 0.306 4.647 4.340 0.001 0.000 0.137 328 R C 0.280 176.645 176.300 0.107 0.000 0.996 328 R CA -0.709 55.459 56.100 0.112 0.000 0.604 328 R CB 0.141 30.479 30.300 0.064 0.000 1.038 328 R HN 0.305 nan 8.270 nan 0.000 0.389 329 Q N 0.553 120.397 119.800 0.073 0.000 2.356 329 Q HA 0.070 4.411 4.340 0.001 0.000 0.205 329 Q C 1.391 177.427 176.000 0.060 0.000 0.901 329 Q CA 0.580 56.420 55.803 0.063 0.000 0.938 329 Q CB 0.628 29.392 28.738 0.043 0.000 1.081 329 Q HN 0.537 nan 8.270 nan 0.000 0.517 330 S N -1.646 114.090 115.700 0.061 0.000 2.603 330 S HA 0.049 4.520 4.470 0.001 0.000 0.229 330 S C 0.836 175.478 174.600 0.070 0.000 0.972 330 S CA 0.286 58.517 58.200 0.053 0.000 0.935 330 S CB 0.075 63.303 63.200 0.047 0.000 0.769 330 S HN 0.150 nan 8.310 nan 0.000 0.536 331 T N 0.491 115.104 114.554 0.100 0.000 2.916 331 T HA 0.544 4.895 4.350 0.001 0.000 0.292 331 T C -0.538 174.231 174.700 0.115 0.000 1.055 331 T CA -0.778 61.397 62.100 0.125 0.000 1.009 331 T CB 1.577 70.572 68.868 0.213 0.000 1.118 331 T HN 0.215 nan 8.240 nan 0.000 0.497 332 K N 0.000 120.469 120.400 0.114 0.000 2.780 332 K HA 0.000 4.321 4.320 0.001 0.000 0.191 332 K CA 0.000 56.341 56.287 0.090 0.000 0.838 332 K CB 0.000 32.568 32.500 0.113 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543