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 1xiq_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEKSFIMIKP DGVQRGLVGT IIKRFEKKGY KLIAIKMLNP TEEILKEHYK DATA SEQUENCE ELSDQPFFKN LVAYISKGPV VAMVWEGVDM VKQGRKLIGE TNPLTSNTGT DATA SEQUENCE IRGDFCLEVS KNVIHGSDSV ASANKEINIW FKAEELTQWK HHMKEWICS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 E N 2.137 122.357 120.200 0.032 0.000 2.417 2 E HA 0.216 4.563 4.350 -0.005 0.000 0.261 2 E C -1.156 175.457 176.600 0.021 0.000 1.000 2 E CA 0.432 56.850 56.400 0.029 0.000 0.919 2 E CB 0.621 30.340 29.700 0.033 0.000 0.955 2 E HN 0.401 nan 8.360 nan 0.000 0.455 3 K N 2.366 122.786 120.400 0.032 0.000 2.207 3 K HA 0.414 4.731 4.320 -0.005 0.000 0.255 3 K C -0.846 175.797 176.600 0.072 0.000 0.941 3 K CA -0.744 55.570 56.287 0.044 0.000 0.825 3 K CB 2.134 34.663 32.500 0.048 0.000 1.119 3 K HN 0.271 nan 8.250 nan 0.000 0.430 4 S N 1.531 117.287 115.700 0.094 0.000 2.599 4 S HA 0.537 5.004 4.470 -0.005 0.000 0.287 4 S C -1.741 172.998 174.600 0.231 0.000 1.105 4 S CA -0.770 57.515 58.200 0.142 0.000 0.899 4 S CB 0.637 63.883 63.200 0.077 0.000 1.100 4 S HN 0.479 nan 8.310 nan 0.000 0.482 5 F N 3.934 123.956 119.950 0.120 0.000 2.361 5 F HA 0.690 5.214 4.527 -0.004 0.000 0.364 5 F C -0.975 174.906 175.800 0.134 0.000 1.120 5 F CA -0.757 57.334 58.000 0.151 0.000 1.102 5 F CB 0.303 39.430 39.000 0.211 0.000 1.183 5 F HN 0.435 nan 8.300 nan 0.000 0.476 6 I N 7.455 127.758 120.570 -0.446 0.000 2.433 6 I HA 0.434 4.601 4.170 -0.005 0.000 0.292 6 I C -0.699 175.008 176.117 -0.684 0.000 1.001 6 I CA -0.447 60.567 61.300 -0.477 0.000 1.119 6 I CB 1.800 39.565 38.000 -0.392 0.000 1.289 6 I HN 0.702 nan 8.210 nan 0.000 0.438 7 M N 7.718 126.980 119.600 -0.563 0.000 2.151 7 M HA 0.543 5.020 4.480 -0.005 0.000 0.290 7 M C -1.686 174.471 176.300 -0.237 0.000 0.965 7 M CA -0.657 54.322 55.300 -0.535 0.000 0.930 7 M CB 1.091 33.234 32.600 -0.763 0.000 1.560 7 M HN 0.294 nan 8.290 nan 0.000 0.438 8 I N 5.383 125.849 120.570 -0.174 0.000 2.421 8 I HA 0.210 4.377 4.170 -0.005 0.000 0.291 8 I C 0.306 176.379 176.117 -0.075 0.000 1.089 8 I CA 0.267 61.514 61.300 -0.090 0.000 1.354 8 I CB 0.428 38.391 38.000 -0.063 0.000 1.413 8 I HN 0.670 nan 8.210 nan 0.000 0.513 9 K N 7.757 128.132 120.400 -0.042 0.000 2.187 9 K HA 0.130 4.447 4.320 -0.005 0.000 0.247 9 K C -1.350 175.246 176.600 -0.007 0.000 1.019 9 K CA -0.845 55.430 56.287 -0.019 0.000 0.893 9 K CB -0.086 32.417 32.500 0.006 0.000 1.025 9 K HN 0.238 nan 8.250 nan 0.000 0.500 10 P HA -0.257 nan 4.420 nan 0.000 0.216 10 P C 0.448 177.762 177.300 0.022 0.000 1.157 10 P CA 1.625 64.744 63.100 0.032 0.000 0.880 10 P CB -0.006 31.742 31.700 0.080 0.000 0.791 11 D N -1.215 119.194 120.400 0.015 0.000 2.218 11 D HA -0.104 4.533 4.640 -0.005 0.000 0.204 11 D C 2.155 178.447 176.300 -0.013 0.000 0.976 11 D CA 1.550 55.550 54.000 0.000 0.000 0.853 11 D CB -1.362 39.425 40.800 -0.022 0.000 0.939 11 D HN 0.182 nan 8.370 nan 0.000 0.481 12 G N 1.344 110.133 108.800 -0.019 0.000 2.418 12 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.217 12 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.217 12 G C 1.753 176.624 174.900 -0.047 0.000 1.158 12 G CA 1.243 46.318 45.100 -0.042 0.000 0.771 12 G HN 0.356 nan 8.290 nan 0.000 0.545 13 V N -0.310 119.587 119.914 -0.028 0.000 2.719 13 V HA -0.040 4.077 4.120 -0.005 0.000 0.252 13 V C 2.393 178.475 176.094 -0.019 0.000 1.065 13 V CA 1.990 64.275 62.300 -0.024 0.000 1.086 13 V CB -0.086 31.729 31.823 -0.014 0.000 0.700 13 V HN 0.357 nan 8.190 nan 0.000 0.467 14 Q N 0.229 120.023 119.800 -0.010 0.000 2.119 14 Q HA -0.121 4.216 4.340 -0.005 0.000 0.201 14 Q C 2.237 178.229 176.000 -0.013 0.000 0.972 14 Q CA 1.507 57.308 55.803 -0.003 0.000 0.847 14 Q CB -0.145 28.602 28.738 0.014 0.000 0.903 14 Q HN 0.585 nan 8.270 nan 0.000 0.433 15 R N -0.422 120.062 120.500 -0.027 0.000 2.310 15 R HA 0.071 4.409 4.340 -0.005 0.000 0.202 15 R C 0.617 176.880 176.300 -0.062 0.000 0.933 15 R CA 0.509 56.586 56.100 -0.039 0.000 1.054 15 R CB 0.187 30.459 30.300 -0.047 0.000 0.985 15 R HN 0.347 nan 8.270 nan 0.000 0.489 16 G N 1.052 109.816 108.800 -0.059 0.000 2.298 16 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.287 16 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.287 16 G C 0.172 175.007 174.900 -0.109 0.000 1.075 16 G CA -0.070 44.992 45.100 -0.064 0.000 0.960 16 G HN 0.320 nan 8.290 nan 0.000 0.502 17 L N -0.469 120.668 121.223 -0.143 0.000 2.769 17 L HA 0.194 4.531 4.340 -0.005 0.000 0.240 17 L C 2.399 179.187 176.870 -0.136 0.000 1.163 17 L CA -0.286 54.417 54.840 -0.228 0.000 0.962 17 L CB 0.512 42.334 42.059 -0.395 0.000 1.258 17 L HN 0.231 nan 8.230 nan 0.000 0.513 18 V N 0.589 120.460 119.914 -0.073 0.000 2.237 18 V HA -0.230 3.887 4.120 -0.005 0.000 0.245 18 V C 2.595 178.690 176.094 0.002 0.000 1.046 18 V CA 2.425 64.708 62.300 -0.028 0.000 1.007 18 V CB -1.068 30.746 31.823 -0.016 0.000 0.638 18 V HN 0.589 nan 8.190 nan 0.000 0.445 19 G N -0.852 107.947 108.800 -0.001 0.000 2.491 19 G HA2 -0.307 3.651 3.960 -0.005 0.000 0.218 19 G HA3 -0.307 3.651 3.960 -0.005 0.000 0.218 19 G C 1.724 176.645 174.900 0.035 0.000 1.180 19 G CA 1.726 46.840 45.100 0.024 0.000 0.774 19 G HN 0.435 nan 8.290 nan 0.000 0.562 20 T N 1.058 115.607 114.554 -0.008 0.000 2.665 20 T HA -0.115 4.232 4.350 -0.005 0.000 0.268 20 T C 2.417 177.149 174.700 0.054 0.000 1.035 20 T CA 1.281 63.384 62.100 0.005 0.000 1.151 20 T CB -0.223 68.597 68.868 -0.079 0.000 0.862 20 T HN 0.243 nan 8.240 nan 0.000 0.438 21 I N 0.267 120.857 120.570 0.033 0.000 2.127 21 I HA -0.168 3.999 4.170 -0.005 0.000 0.241 21 I C 2.192 178.439 176.117 0.217 0.000 1.075 21 I CA 1.345 62.721 61.300 0.127 0.000 1.334 21 I CB -0.321 37.728 38.000 0.082 0.000 1.040 21 I HN 0.235 nan 8.210 nan 0.000 0.405 22 I N 0.523 121.206 120.570 0.189 0.000 2.163 22 I HA -0.370 3.797 4.170 -0.005 0.000 0.243 22 I C 2.585 178.865 176.117 0.272 0.000 1.085 22 I CA 1.606 63.086 61.300 0.300 0.000 1.347 22 I CB -0.402 37.778 38.000 0.301 0.000 1.044 22 I HN 0.171 nan 8.210 nan 0.000 0.408 23 K N 0.848 121.358 120.400 0.183 0.000 2.113 23 K HA -0.255 4.062 4.320 -0.005 0.000 0.208 23 K C 2.317 178.980 176.600 0.105 0.000 1.047 23 K CA 1.541 57.914 56.287 0.143 0.000 0.928 23 K CB -0.085 32.476 32.500 0.100 0.000 0.716 23 K HN 0.085 nan 8.250 nan 0.000 0.446 24 R N -0.737 119.815 120.500 0.088 0.000 2.081 24 R HA -0.114 4.223 4.340 -0.005 0.000 0.235 24 R C 2.007 178.229 176.300 -0.130 0.000 1.131 24 R CA 1.910 58.001 56.100 -0.015 0.000 0.960 24 R CB -0.236 30.051 30.300 -0.022 0.000 0.856 24 R HN 0.185 nan 8.270 nan 0.000 0.436 25 F N 0.602 120.415 119.950 -0.229 0.000 2.206 25 F HA -0.056 4.467 4.527 -0.006 0.000 0.298 25 F C 2.183 177.844 175.800 -0.231 0.000 1.090 25 F CA 1.276 58.993 58.000 -0.472 0.000 1.323 25 F CB -0.024 38.151 39.000 -1.375 0.000 1.028 25 F HN 0.078 nan 8.300 nan 0.000 0.492 26 E N 0.037 120.340 120.200 0.171 0.000 2.077 26 E HA -0.184 4.163 4.350 -0.005 0.000 0.193 26 E C 2.012 178.718 176.600 0.177 0.000 0.989 26 E CA 0.899 57.486 56.400 0.312 0.000 0.800 26 E CB -0.132 29.762 29.700 0.323 0.000 0.746 26 E HN 0.270 nan 8.360 nan 0.000 0.452 27 K N 0.820 121.270 120.400 0.083 0.000 2.288 27 K HA -0.040 4.277 4.320 -0.005 0.000 0.201 27 K C 1.842 178.422 176.600 -0.033 0.000 1.048 27 K CA 0.375 56.682 56.287 0.034 0.000 0.956 27 K CB 0.043 32.554 32.500 0.018 0.000 0.746 27 K HN -0.028 nan 8.250 nan 0.000 0.461 28 K N 0.121 120.462 120.400 -0.099 0.000 2.439 28 K HA -0.079 4.238 4.320 -0.005 0.000 0.197 28 K C 0.728 177.156 176.600 -0.286 0.000 1.041 28 K CA 0.835 56.983 56.287 -0.231 0.000 0.970 28 K CB 0.188 32.475 32.500 -0.356 0.000 0.773 28 K HN 0.396 nan 8.250 nan 0.000 0.479 29 G N 0.410 109.155 108.800 -0.091 0.000 2.134 29 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.209 29 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.209 29 G C -0.349 174.625 174.900 0.123 0.000 0.993 29 G CA -0.249 44.858 45.100 0.012 0.000 0.669 29 G HN 0.130 nan 8.290 nan 0.000 0.519 30 Y N 0.035 120.491 120.300 0.260 0.000 2.374 30 Y HA 0.652 5.198 4.550 -0.007 0.000 0.322 30 Y C 0.777 176.974 175.900 0.494 0.000 1.275 30 Y CA -1.315 56.993 58.100 0.347 0.000 1.307 30 Y CB 1.141 39.798 38.460 0.328 0.000 1.282 30 Y HN 0.103 nan 8.280 nan 0.000 0.509 31 K N 2.537 123.310 120.400 0.621 0.000 2.367 31 K HA 0.404 4.721 4.320 -0.005 0.000 0.263 31 K C -1.446 175.261 176.600 0.178 0.000 1.000 31 K CA -0.783 55.665 56.287 0.269 0.000 0.891 31 K CB 0.574 33.020 32.500 -0.090 0.000 1.117 31 K HN 0.594 nan 8.250 nan 0.000 0.443 32 L N 6.809 127.984 121.223 -0.079 0.000 2.418 32 L HA 0.200 4.537 4.340 -0.005 0.000 0.274 32 L C 0.284 177.083 176.870 -0.119 0.000 1.135 32 L CA 0.563 54.966 54.840 -0.730 0.000 0.870 32 L CB 0.455 41.883 42.059 -1.053 0.000 1.154 32 L HN 0.809 nan 8.230 nan 0.000 0.462 33 I N 2.427 122.868 120.570 -0.215 0.000 4.288 33 I HA 0.680 4.847 4.170 -0.005 0.000 0.331 33 I C 0.409 176.415 176.117 -0.185 0.000 1.322 33 I CA 0.172 61.464 61.300 -0.013 0.000 1.149 33 I CB 0.254 38.240 38.000 -0.024 0.000 1.112 33 I HN 0.556 nan 8.210 nan 0.000 0.403 34 A N 1.427 124.018 122.820 -0.380 0.000 2.540 34 A HA 0.835 5.153 4.320 -0.005 0.000 0.297 34 A C -1.445 175.867 177.584 -0.454 0.000 1.056 34 A CA -0.344 51.400 52.037 -0.488 0.000 0.700 34 A CB 1.624 20.103 19.000 -0.868 0.000 1.280 34 A HN 0.259 nan 8.150 nan 0.000 0.398 35 I N 1.722 122.166 120.570 -0.211 0.000 2.692 35 I HA 0.670 4.838 4.170 -0.005 0.000 0.293 35 I C -1.303 174.912 176.117 0.164 0.000 1.200 35 I CA -0.480 60.811 61.300 -0.016 0.000 1.036 35 I CB 2.137 40.074 38.000 -0.105 0.000 1.258 35 I HN 0.896 nan 8.210 nan 0.000 0.421 36 K N 6.831 127.385 120.400 0.258 0.000 2.562 36 K HA 0.498 4.815 4.320 -0.005 0.000 0.267 36 K C -2.065 174.609 176.600 0.122 0.000 0.938 36 K CA -0.938 55.469 56.287 0.200 0.000 0.840 36 K CB 2.199 34.866 32.500 0.277 0.000 1.390 36 K HN 0.607 nan 8.250 nan 0.000 0.428 37 M N 4.767 124.413 119.600 0.076 0.000 2.294 37 M HA 0.533 5.010 4.480 -0.005 0.000 0.335 37 M C -1.707 174.624 176.300 0.052 0.000 1.079 37 M CA -0.979 54.352 55.300 0.052 0.000 0.982 37 M CB 1.186 33.804 32.600 0.030 0.000 1.651 37 M HN 0.822 nan 8.290 nan 0.000 0.437 38 L N 3.364 124.623 121.223 0.060 0.000 2.622 38 L HA 0.645 4.982 4.340 -0.005 0.000 0.258 38 L C -1.864 175.041 176.870 0.058 0.000 0.996 38 L CA -0.817 54.055 54.840 0.054 0.000 0.858 38 L CB 2.219 44.313 42.059 0.058 0.000 1.449 38 L HN 0.551 nan 8.230 nan 0.000 0.411 39 N N 2.598 121.316 118.700 0.030 0.000 2.437 39 N HA 0.444 5.181 4.740 -0.005 0.000 0.243 39 N C -2.545 172.973 175.510 0.012 0.000 1.041 39 N CA -1.342 51.721 53.050 0.022 0.000 0.940 39 N CB 0.748 39.234 38.487 -0.002 0.000 1.133 39 N HN 0.523 nan 8.380 nan 0.000 0.506 40 P HA 0.044 nan 4.420 nan 0.000 0.271 40 P C -0.519 176.737 177.300 -0.073 0.000 1.226 40 P CA -0.249 62.846 63.100 -0.009 0.000 0.765 40 P CB 0.192 31.957 31.700 0.109 0.000 0.835 41 T N 0.677 115.154 114.554 -0.128 0.000 2.829 41 T HA 0.009 4.356 4.350 -0.005 0.000 0.293 41 T C 1.311 175.945 174.700 -0.109 0.000 0.970 41 T CA -0.254 61.779 62.100 -0.113 0.000 1.168 41 T CB 0.387 69.180 68.868 -0.125 0.000 0.911 41 T HN 0.402 nan 8.240 nan 0.000 0.535 42 E N 1.887 122.039 120.200 -0.080 0.000 2.136 42 E HA -0.269 4.078 4.350 -0.005 0.000 0.208 42 E C 2.108 178.671 176.600 -0.062 0.000 1.035 42 E CA 1.969 58.326 56.400 -0.071 0.000 0.838 42 E CB 0.022 29.683 29.700 -0.064 0.000 0.748 42 E HN 0.782 nan 8.360 nan 0.000 0.459 43 E N -0.219 119.942 120.200 -0.065 0.000 2.023 43 E HA -0.220 4.127 4.350 -0.005 0.000 0.196 43 E C 2.106 178.655 176.600 -0.085 0.000 1.003 43 E CA 1.261 57.626 56.400 -0.059 0.000 0.809 43 E CB -0.142 29.520 29.700 -0.062 0.000 0.755 43 E HN 0.262 nan 8.360 nan 0.000 0.449 44 I N 1.038 121.520 120.570 -0.148 0.000 2.761 44 I HA -0.158 4.009 4.170 -0.005 0.000 0.261 44 I C 2.103 178.042 176.117 -0.296 0.000 1.198 44 I CA 0.352 61.510 61.300 -0.236 0.000 1.482 44 I CB 0.020 37.833 38.000 -0.311 0.000 1.100 44 I HN 0.146 nan 8.210 nan 0.000 0.445 45 L N 0.635 121.731 121.223 -0.212 0.000 2.313 45 L HA -0.107 4.230 4.340 -0.005 0.000 0.214 45 L C 2.285 179.183 176.870 0.048 0.000 1.119 45 L CA 1.443 56.216 54.840 -0.111 0.000 0.809 45 L CB -0.520 41.506 42.059 -0.055 0.000 0.933 45 L HN 0.268 nan 8.230 nan 0.000 0.449 46 K N 0.111 120.533 120.400 0.036 0.000 2.103 46 K HA -0.188 4.129 4.320 -0.005 0.000 0.207 46 K C 1.651 178.365 176.600 0.190 0.000 1.048 46 K CA 1.302 57.672 56.287 0.139 0.000 0.930 46 K CB 0.134 32.701 32.500 0.111 0.000 0.716 46 K HN 0.392 nan 8.250 nan 0.000 0.444 47 E N -0.688 119.570 120.200 0.096 0.000 2.418 47 E HA -0.173 4.174 4.350 -0.005 0.000 0.197 47 E C 1.572 178.256 176.600 0.140 0.000 1.026 47 E CA 0.607 57.056 56.400 0.081 0.000 0.862 47 E CB -0.046 29.654 29.700 -0.000 0.000 0.799 47 E HN 0.425 nan 8.360 nan 0.000 0.518 48 H N -0.870 118.269 119.070 0.114 0.000 2.457 48 H HA -0.127 4.427 4.556 -0.004 0.000 0.294 48 H C 0.896 176.392 175.328 0.281 0.000 1.064 48 H CA 1.156 57.327 56.048 0.205 0.000 1.330 48 H CB 0.125 30.065 29.762 0.296 0.000 1.395 48 H HN 0.076 nan 8.280 nan 0.000 0.541 49 Y N 0.139 120.547 120.300 0.179 0.000 2.584 49 Y HA 0.245 4.792 4.550 -0.005 0.000 0.254 49 Y C 1.764 177.734 175.900 0.116 0.000 1.177 49 Y CA -0.340 57.861 58.100 0.168 0.000 1.216 49 Y CB 0.219 38.881 38.460 0.335 0.000 1.172 49 Y HN -0.016 nan 8.280 nan 0.000 0.529 50 K N 0.408 120.871 120.400 0.106 0.000 2.281 50 K HA -0.190 4.128 4.320 -0.005 0.000 0.203 50 K C 1.512 178.062 176.600 -0.083 0.000 1.046 50 K CA 1.256 57.553 56.287 0.016 0.000 0.938 50 K CB 0.219 32.733 32.500 0.023 0.000 0.737 50 K HN 0.347 nan 8.250 nan 0.000 0.458 51 E N -0.027 120.092 120.200 -0.135 0.000 2.385 51 E HA -0.012 4.335 4.350 -0.005 0.000 0.194 51 E C 1.085 177.535 176.600 -0.251 0.000 1.013 51 E CA 0.362 56.668 56.400 -0.157 0.000 0.866 51 E CB 0.382 30.011 29.700 -0.119 0.000 0.832 51 E HN 0.216 nan 8.360 nan 0.000 0.500 52 L N -0.186 120.749 121.223 -0.480 0.000 2.906 52 L HA 0.139 4.476 4.340 -0.005 0.000 0.255 52 L C 1.818 178.365 176.870 -0.539 0.000 1.166 52 L CA 0.044 54.497 54.840 -0.644 0.000 0.977 52 L CB 0.427 41.869 42.059 -1.028 0.000 1.313 52 L HN -0.093 nan 8.230 nan 0.000 0.549 53 S N 0.157 115.657 115.700 -0.333 0.000 2.413 53 S HA -0.257 4.210 4.470 -0.005 0.000 0.237 53 S C 0.911 175.436 174.600 -0.126 0.000 1.044 53 S CA 1.562 59.636 58.200 -0.211 0.000 1.024 53 S CB -0.284 62.680 63.200 -0.393 0.000 0.829 53 S HN 0.456 nan 8.310 nan 0.000 0.475 54 D N 1.305 121.648 120.400 -0.096 0.000 2.826 54 D HA 0.235 4.872 4.640 -0.005 0.000 0.229 54 D C -0.075 176.254 176.300 0.048 0.000 1.091 54 D CA 0.361 54.341 54.000 -0.032 0.000 1.061 54 D CB -0.020 40.754 40.800 -0.043 0.000 1.155 54 D HN 0.288 nan 8.370 nan 0.000 0.450 55 Q N -0.527 119.357 119.800 0.140 0.000 2.345 55 Q HA 0.334 4.671 4.340 -0.005 0.000 0.275 55 Q C -1.914 174.233 176.000 0.246 0.000 1.063 55 Q CA -1.614 54.322 55.803 0.221 0.000 0.819 55 Q CB 1.863 30.825 28.738 0.373 0.000 1.356 55 Q HN -0.095 nan 8.270 nan 0.000 0.418 56 P HA -0.102 nan 4.420 nan 0.000 0.215 56 P C -0.324 177.183 177.300 0.344 0.000 1.157 56 P CA 1.070 64.282 63.100 0.187 0.000 0.874 56 P CB 0.189 31.930 31.700 0.070 0.000 0.790 57 F N -0.381 119.651 119.950 0.136 0.000 2.451 57 F HA 0.237 4.762 4.527 -0.004 0.000 0.356 57 F C 0.956 176.826 175.800 0.117 0.000 1.178 57 F CA -1.418 56.644 58.000 0.102 0.000 1.210 57 F CB -0.678 38.357 39.000 0.058 0.000 1.504 57 F HN -0.136 nan 8.300 nan 0.000 0.598 58 F N 1.756 121.769 119.950 0.104 0.000 2.640 58 F HA 0.224 4.748 4.527 -0.004 0.000 0.285 58 F C 1.843 177.596 175.800 -0.078 0.000 1.031 58 F CA 0.559 58.542 58.000 -0.029 0.000 1.240 58 F CB 0.031 39.103 39.000 0.121 0.000 1.011 58 F HN 0.000 nan 8.300 nan 0.000 0.656 59 K N 0.867 121.119 120.400 -0.246 0.000 2.155 59 K HA -0.040 4.277 4.320 -0.005 0.000 0.203 59 K C 1.131 177.532 176.600 -0.332 0.000 1.052 59 K CA 1.276 57.346 56.287 -0.363 0.000 0.948 59 K CB -0.253 32.204 32.500 -0.071 0.000 0.728 59 K HN 0.359 nan 8.250 nan 0.000 0.448 60 N N 0.865 119.364 118.700 -0.335 0.000 2.270 60 N HA -0.117 4.620 4.740 -0.005 0.000 0.181 60 N C 1.628 176.956 175.510 -0.304 0.000 1.016 60 N CA 0.520 53.347 53.050 -0.372 0.000 0.870 60 N CB -0.073 37.981 38.487 -0.723 0.000 0.979 60 N HN 0.001 nan 8.380 nan 0.000 0.431 61 L N 0.572 121.583 121.223 -0.352 0.000 2.044 61 L HA -0.019 4.319 4.340 -0.005 0.000 0.205 61 L C 1.767 178.509 176.870 -0.213 0.000 1.075 61 L CA 0.719 55.405 54.840 -0.256 0.000 0.747 61 L CB -0.325 41.552 42.059 -0.304 0.000 0.903 61 L HN 0.160 nan 8.230 nan 0.000 0.435 62 V N -3.057 116.659 119.914 -0.330 0.000 3.383 62 V HA -0.005 4.113 4.120 -0.005 0.000 0.272 62 V C 1.740 177.724 176.094 -0.185 0.000 1.181 62 V CA 1.268 63.409 62.300 -0.264 0.000 1.171 62 V CB -1.395 30.194 31.823 -0.391 0.000 0.800 62 V HN 0.352 nan 8.190 nan 0.000 0.515 63 A N -1.026 121.694 122.820 -0.168 0.000 1.969 63 A HA 0.239 4.556 4.320 -0.005 0.000 0.205 63 A C 1.858 179.369 177.584 -0.123 0.000 1.364 63 A CA 0.576 52.525 52.037 -0.146 0.000 0.756 63 A CB -0.638 18.263 19.000 -0.164 0.000 0.988 63 A HN 0.433 nan 8.150 nan 0.000 0.490 64 Y N 0.374 120.591 120.300 -0.137 0.000 2.421 64 Y HA -0.006 4.540 4.550 -0.006 0.000 0.292 64 Y C 1.936 177.791 175.900 -0.075 0.000 1.136 64 Y CA 1.150 59.189 58.100 -0.102 0.000 1.255 64 Y CB -0.058 38.335 38.460 -0.112 0.000 0.991 64 Y HN 0.265 nan 8.280 nan 0.000 0.552 65 I N -1.819 118.794 120.570 0.072 0.000 2.385 65 I HA -0.237 3.930 4.170 -0.005 0.000 0.244 65 I C 2.204 178.334 176.117 0.022 0.000 1.089 65 I CA 1.024 62.353 61.300 0.049 0.000 1.410 65 I CB -0.302 37.717 38.000 0.032 0.000 1.117 65 I HN -0.069 nan 8.210 nan 0.000 0.429 66 S N 0.696 116.387 115.700 -0.014 0.000 2.400 66 S HA -0.214 4.253 4.470 -0.005 0.000 0.232 66 S C 1.949 176.529 174.600 -0.033 0.000 1.025 66 S CA 1.268 59.453 58.200 -0.025 0.000 0.993 66 S CB -0.225 62.942 63.200 -0.055 0.000 0.808 66 S HN 0.312 nan 8.310 nan 0.000 0.478 67 K N 1.549 121.916 120.400 -0.055 0.000 2.021 67 K HA 0.032 4.350 4.320 -0.005 0.000 0.205 67 K C 1.242 177.820 176.600 -0.037 0.000 1.047 67 K CA 0.705 56.951 56.287 -0.068 0.000 0.943 67 K CB -0.621 31.801 32.500 -0.129 0.000 0.725 67 K HN 0.375 nan 8.250 nan 0.000 0.439 68 G N 2.577 111.370 108.800 -0.012 0.000 2.606 68 G HA2 0.161 4.118 3.960 -0.005 0.000 0.252 68 G HA3 0.161 4.118 3.960 -0.005 0.000 0.252 68 G C -2.548 172.364 174.900 0.020 0.000 1.206 68 G CA -0.885 44.226 45.100 0.018 0.000 0.861 68 G HN 0.175 nan 8.290 nan 0.000 0.561 69 P HA 0.401 nan 4.420 nan 0.000 0.277 69 P C -0.831 176.480 177.300 0.018 0.000 1.240 69 P CA -0.400 62.711 63.100 0.017 0.000 0.798 69 P CB 1.902 33.608 31.700 0.010 0.000 0.979 70 V N 2.407 122.334 119.914 0.022 0.000 2.760 70 V HA 0.223 4.340 4.120 -0.005 0.000 0.309 70 V C -0.321 175.768 176.094 -0.009 0.000 1.077 70 V CA -0.780 61.519 62.300 -0.000 0.000 0.910 70 V CB 2.704 34.534 31.823 0.012 0.000 1.008 70 V HN 0.213 nan 8.190 nan 0.000 0.424 71 V N 4.408 124.296 119.914 -0.044 0.000 2.294 71 V HA 0.667 4.784 4.120 -0.005 0.000 0.272 71 V C 0.522 176.566 176.094 -0.084 0.000 1.027 71 V CA -0.499 61.783 62.300 -0.031 0.000 0.823 71 V CB 1.206 33.015 31.823 -0.023 0.000 1.030 71 V HN 0.958 nan 8.190 nan 0.000 0.457 72 A N 6.922 129.728 122.820 -0.024 0.000 2.327 72 A HA 0.910 5.227 4.320 -0.005 0.000 0.283 72 A C -0.278 177.448 177.584 0.236 0.000 1.127 72 A CA -0.290 51.735 52.037 -0.020 0.000 0.810 72 A CB 0.653 19.675 19.000 0.037 0.000 1.066 72 A HN 0.803 nan 8.150 nan 0.000 0.492 73 M N 1.624 121.262 119.600 0.064 0.000 2.531 73 M HA 0.458 4.935 4.480 -0.005 0.000 0.286 73 M C -1.451 174.835 176.300 -0.023 0.000 1.232 73 M CA -0.604 54.676 55.300 -0.032 0.000 0.877 73 M CB 2.632 35.177 32.600 -0.091 0.000 1.726 73 M HN 0.329 nan 8.290 nan 0.000 0.463 74 V N 1.201 120.960 119.914 -0.259 0.000 2.531 74 V HA 0.502 4.619 4.120 -0.005 0.000 0.301 74 V C -1.648 174.277 176.094 -0.283 0.000 1.034 74 V CA -0.470 61.748 62.300 -0.137 0.000 0.865 74 V CB 1.653 33.359 31.823 -0.195 0.000 0.995 74 V HN 0.793 nan 8.190 nan 0.000 0.424 75 W N 2.152 123.381 121.300 -0.118 0.000 2.689 75 W HA 0.696 5.350 4.660 -0.009 0.000 0.340 75 W C 0.076 176.531 176.519 -0.106 0.000 1.060 75 W CA -0.427 56.857 57.345 -0.102 0.000 1.218 75 W CB 1.463 30.844 29.460 -0.131 0.000 1.410 75 W HN 0.492 nan 8.180 nan 0.000 0.528 76 E N 1.161 121.457 120.200 0.160 0.000 2.256 76 E HA 0.731 5.078 4.350 -0.005 0.000 0.267 76 E C -0.147 176.526 176.600 0.121 0.000 0.892 76 E CA -0.680 55.760 56.400 0.067 0.000 0.775 76 E CB 1.936 31.642 29.700 0.011 0.000 1.207 76 E HN 0.674 nan 8.360 nan 0.000 0.420 77 G N 0.702 109.559 108.800 0.095 0.000 2.350 77 G HA2 0.045 4.002 3.960 -0.005 0.000 0.304 77 G HA3 0.045 4.002 3.960 -0.005 0.000 0.304 77 G C -1.174 173.867 174.900 0.234 0.000 1.421 77 G CA -0.727 44.535 45.100 0.269 0.000 0.934 77 G HN 0.430 nan 8.290 nan 0.000 0.632 78 V N 1.468 121.552 119.914 0.283 0.000 2.557 78 V HA 0.256 4.373 4.120 -0.005 0.000 0.301 78 V C 1.193 177.424 176.094 0.228 0.000 1.026 78 V CA 1.641 64.056 62.300 0.191 0.000 1.137 78 V CB 1.071 32.973 31.823 0.132 0.000 0.917 78 V HN 1.274 nan 8.190 nan 0.000 0.484 79 D N 3.392 123.869 120.400 0.128 0.000 2.697 79 D HA -0.243 4.395 4.640 -0.005 0.000 0.235 79 D C 0.752 177.116 176.300 0.105 0.000 1.167 79 D CA 1.009 55.073 54.000 0.107 0.000 0.656 79 D CB -0.412 40.451 40.800 0.106 0.000 1.025 79 D HN 0.615 nan 8.370 nan 0.000 0.419 80 M N -0.241 119.360 119.600 0.002 0.000 2.132 80 M HA -0.039 4.439 4.480 -0.005 0.000 0.263 80 M C 1.990 178.234 176.300 -0.094 0.000 1.065 80 M CA 1.531 56.703 55.300 -0.214 0.000 1.122 80 M CB -0.525 31.929 32.600 -0.244 0.000 1.365 80 M HN 0.153 nan 8.290 nan 0.000 0.411 81 V N 0.409 120.314 119.914 -0.014 0.000 2.261 81 V HA -0.281 3.836 4.120 -0.005 0.000 0.246 81 V C 2.627 178.733 176.094 0.019 0.000 1.047 81 V CA 1.963 64.272 62.300 0.015 0.000 1.015 81 V CB -0.618 31.226 31.823 0.034 0.000 0.642 81 V HN 0.504 nan 8.190 nan 0.000 0.446 82 K N -0.745 119.671 120.400 0.027 0.000 2.057 82 K HA -0.196 4.122 4.320 -0.005 0.000 0.206 82 K C 2.205 178.823 176.600 0.030 0.000 1.050 82 K CA 1.638 57.942 56.287 0.027 0.000 0.935 82 K CB -0.074 32.444 32.500 0.030 0.000 0.715 82 K HN 0.377 nan 8.250 nan 0.000 0.439 83 Q N -0.269 119.566 119.800 0.059 0.000 2.119 83 Q HA -0.041 4.296 4.340 -0.005 0.000 0.201 83 Q C 1.847 177.862 176.000 0.024 0.000 0.972 83 Q CA 1.767 57.619 55.803 0.081 0.000 0.847 83 Q CB -0.570 28.319 28.738 0.253 0.000 0.903 83 Q HN 0.482 nan 8.270 nan 0.000 0.433 84 G N -0.214 108.604 108.800 0.031 0.000 2.421 84 G HA2 -0.313 3.645 3.960 -0.005 0.000 0.216 84 G HA3 -0.313 3.645 3.960 -0.005 0.000 0.216 84 G C 1.489 176.408 174.900 0.032 0.000 1.171 84 G CA 0.790 45.932 45.100 0.071 0.000 0.775 84 G HN 0.261 nan 8.290 nan 0.000 0.543 85 R N 0.018 120.526 120.500 0.012 0.000 2.096 85 R HA 0.031 4.368 4.340 -0.005 0.000 0.235 85 R C 2.579 178.871 176.300 -0.014 0.000 1.127 85 R CA 1.203 57.302 56.100 -0.002 0.000 0.968 85 R CB -0.142 30.156 30.300 -0.003 0.000 0.861 85 R HN 0.187 nan 8.270 nan 0.000 0.440 86 K N 0.484 120.871 120.400 -0.022 0.000 2.026 86 K HA -0.145 4.172 4.320 -0.005 0.000 0.208 86 K C 1.971 178.529 176.600 -0.070 0.000 1.048 86 K CA 1.257 57.521 56.287 -0.038 0.000 0.929 86 K CB -0.149 32.331 32.500 -0.034 0.000 0.713 86 K HN 0.247 nan 8.250 nan 0.000 0.439 87 L N 0.557 121.708 121.223 -0.121 0.000 2.141 87 L HA -0.172 4.165 4.340 -0.005 0.000 0.209 87 L C 2.336 179.143 176.870 -0.105 0.000 1.094 87 L CA 0.877 55.596 54.840 -0.201 0.000 0.763 87 L CB -0.196 41.567 42.059 -0.494 0.000 0.908 87 L HN 0.196 nan 8.230 nan 0.000 0.437 88 I N -1.150 119.399 120.570 -0.036 0.000 2.235 88 I HA -0.002 4.165 4.170 -0.005 0.000 0.241 88 I C 1.253 177.377 176.117 0.012 0.000 1.085 88 I CA 0.902 62.217 61.300 0.025 0.000 1.378 88 I CB -0.248 37.777 38.000 0.042 0.000 1.076 88 I HN 0.376 nan 8.210 nan 0.000 0.415 89 G N 0.348 109.146 108.800 -0.004 0.000 2.498 89 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.651 89 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.651 89 G C -0.607 174.298 174.900 0.007 0.000 1.284 89 G CA -0.813 44.285 45.100 -0.005 0.000 0.950 89 G HN 0.162 nan 8.290 nan 0.000 0.511 90 E N -0.825 119.380 120.200 0.008 0.000 2.428 90 E HA 0.467 4.814 4.350 -0.005 0.000 0.257 90 E C 1.918 178.536 176.600 0.030 0.000 1.197 90 E CA 0.797 57.208 56.400 0.017 0.000 0.974 90 E CB 0.327 30.035 29.700 0.013 0.000 0.976 90 E HN 0.540 nan 8.360 nan 0.000 0.463 91 T N 0.818 115.397 114.554 0.041 0.000 2.652 91 T HA -0.197 4.150 4.350 -0.005 0.000 0.267 91 T C 0.596 175.328 174.700 0.054 0.000 1.039 91 T CA 1.206 63.341 62.100 0.059 0.000 1.153 91 T CB -0.223 68.688 68.868 0.072 0.000 0.863 91 T HN 0.410 nan 8.240 nan 0.000 0.428 92 N N 1.961 120.687 118.700 0.042 0.000 2.401 92 N HA 0.082 4.819 4.740 -0.005 0.000 0.255 92 N C -2.327 173.198 175.510 0.025 0.000 1.110 92 N CA -1.758 51.313 53.050 0.035 0.000 0.949 92 N CB 1.524 40.029 38.487 0.029 0.000 1.110 92 N HN 0.041 nan 8.380 nan 0.000 0.490 93 P HA -0.111 nan 4.420 nan 0.000 0.231 93 P C 1.253 178.556 177.300 0.005 0.000 1.158 93 P CA 0.430 63.541 63.100 0.017 0.000 0.763 93 P CB 0.186 31.902 31.700 0.027 0.000 0.805 94 L N -0.759 120.469 121.223 0.007 0.000 2.072 94 L HA -0.026 4.311 4.340 -0.005 0.000 0.205 94 L C 1.625 178.493 176.870 -0.003 0.000 1.079 94 L CA 2.312 57.153 54.840 0.001 0.000 0.752 94 L CB -1.860 40.202 42.059 0.004 0.000 0.906 94 L HN -0.131 nan 8.230 nan 0.000 0.436 95 T N -2.551 112.004 114.554 0.001 0.000 3.065 95 T HA 0.123 4.471 4.350 -0.005 0.000 0.252 95 T C 1.057 175.754 174.700 -0.005 0.000 1.099 95 T CA 0.515 62.615 62.100 -0.001 0.000 1.063 95 T CB -0.496 68.374 68.868 0.004 0.000 0.948 95 T HN 0.370 nan 8.240 nan 0.000 0.506 96 S N 2.169 117.866 115.700 -0.006 0.000 2.528 96 S HA 0.183 4.650 4.470 -0.005 0.000 0.277 96 S C 0.256 174.841 174.600 -0.026 0.000 1.297 96 S CA -0.819 57.374 58.200 -0.012 0.000 1.052 96 S CB -0.065 63.132 63.200 -0.006 0.000 0.917 96 S HN 0.306 nan 8.310 nan 0.000 0.492 97 N N 3.049 121.731 118.700 -0.030 0.000 2.453 97 N HA 0.085 4.822 4.740 -0.005 0.000 0.253 97 N C -0.004 175.471 175.510 -0.058 0.000 1.252 97 N CA 0.173 53.199 53.050 -0.040 0.000 0.917 97 N CB 0.583 39.048 38.487 -0.036 0.000 1.117 97 N HN 0.678 nan 8.380 nan 0.000 0.442 98 T N -0.812 113.703 114.554 -0.064 0.000 2.926 98 T HA 0.392 4.739 4.350 -0.005 0.000 0.307 98 T C 1.406 176.052 174.700 -0.091 0.000 1.059 98 T CA 0.145 62.192 62.100 -0.088 0.000 1.122 98 T CB 1.162 69.981 68.868 -0.081 0.000 0.972 98 T HN 0.761 nan 8.240 nan 0.000 0.545 99 G N 1.628 110.356 108.800 -0.120 0.000 2.313 99 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.215 99 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.215 99 G C 0.430 175.262 174.900 -0.113 0.000 1.023 99 G CA 0.070 45.105 45.100 -0.109 0.000 0.626 99 G HN 1.292 nan 8.290 nan 0.000 0.503 100 T N -0.369 114.123 114.554 -0.103 0.000 2.868 100 T HA 0.671 5.018 4.350 -0.005 0.000 0.292 100 T C 1.748 176.403 174.700 -0.074 0.000 1.028 100 T CA 0.074 62.128 62.100 -0.077 0.000 1.059 100 T CB 1.513 70.349 68.868 -0.052 0.000 0.991 100 T HN 0.304 nan 8.240 nan 0.000 0.531 101 I N 0.888 121.474 120.570 0.027 0.000 2.127 101 I HA -0.163 4.004 4.170 -0.005 0.000 0.241 101 I C 3.106 179.327 176.117 0.172 0.000 1.075 101 I CA 1.491 62.913 61.300 0.204 0.000 1.334 101 I CB -0.263 37.888 38.000 0.253 0.000 1.040 101 I HN 0.698 nan 8.210 nan 0.000 0.405 102 R N 0.236 120.793 120.500 0.094 0.000 2.148 102 R HA -0.072 4.266 4.340 -0.005 0.000 0.227 102 R C 2.194 178.497 176.300 0.006 0.000 1.103 102 R CA 1.215 57.358 56.100 0.073 0.000 0.983 102 R CB -0.475 29.859 30.300 0.056 0.000 0.874 102 R HN 0.456 nan 8.270 nan 0.000 0.451 103 G N 0.039 108.809 108.800 -0.050 0.000 2.712 103 G HA2 -0.136 3.822 3.960 -0.005 0.000 0.212 103 G HA3 -0.136 3.822 3.960 -0.005 0.000 0.212 103 G C 0.622 175.416 174.900 -0.177 0.000 1.142 103 G CA 0.235 45.282 45.100 -0.088 0.000 0.789 103 G HN 0.160 nan 8.290 nan 0.000 0.535 104 D N -0.399 119.802 120.400 -0.333 0.000 2.324 104 D HA 0.129 4.766 4.640 -0.005 0.000 0.212 104 D C 1.242 177.129 176.300 -0.689 0.000 0.984 104 D CA 0.382 53.988 54.000 -0.658 0.000 0.885 104 D CB 0.144 40.232 40.800 -1.187 0.000 0.996 104 D HN 0.356 nan 8.370 nan 0.000 0.505 105 F N -0.397 119.552 119.950 -0.001 0.000 2.789 105 F HA 0.260 4.786 4.527 -0.001 0.000 0.320 105 F C 0.616 176.417 175.800 0.002 0.000 1.079 105 F CA -0.547 57.454 58.000 0.002 0.000 1.205 105 F CB 0.307 39.311 39.000 0.006 0.000 1.046 105 F HN -0.163 nan 8.300 nan 0.000 0.586 106 C N 0.778 120.159 119.300 0.135 0.000 2.562 106 C HA 0.606 5.063 4.460 -0.005 0.000 0.332 106 C C 1.403 176.420 174.990 0.045 0.000 1.201 106 C CA -0.589 58.483 59.018 0.089 0.000 1.803 106 C CB 1.509 29.300 27.740 0.086 0.000 2.328 106 C HN 0.334 nan 8.230 nan 0.000 0.500 107 L N -0.123 121.122 121.223 0.036 0.000 2.663 107 L HA 0.314 4.652 4.340 -0.005 0.000 0.218 107 L C 0.360 177.242 176.870 0.021 0.000 1.043 107 L CA 0.499 55.352 54.840 0.023 0.000 0.876 107 L CB -0.055 42.016 42.059 0.020 0.000 1.263 107 L HN 0.624 nan 8.230 nan 0.000 0.486 108 E N -0.193 120.020 120.200 0.022 0.000 2.212 108 E HA 0.172 4.519 4.350 -0.005 0.000 0.268 108 E C 0.330 176.947 176.600 0.029 0.000 0.902 108 E CA -0.226 56.187 56.400 0.022 0.000 0.779 108 E CB 2.793 32.501 29.700 0.015 0.000 1.172 108 E HN -0.099 nan 8.360 nan 0.000 0.409 109 V N 3.223 123.162 119.914 0.042 0.000 2.594 109 V HA -0.194 3.923 4.120 -0.005 0.000 0.253 109 V C 1.354 177.485 176.094 0.061 0.000 1.069 109 V CA 2.705 65.040 62.300 0.058 0.000 1.082 109 V CB -0.406 31.459 31.823 0.070 0.000 0.680 109 V HN 0.788 nan 8.190 nan 0.000 0.469 110 S N -0.765 114.965 115.700 0.050 0.000 2.406 110 S HA 0.023 4.490 4.470 -0.005 0.000 0.228 110 S C 1.093 175.662 174.600 -0.051 0.000 1.020 110 S CA 0.564 58.772 58.200 0.014 0.000 0.965 110 S CB -0.138 63.071 63.200 0.015 0.000 0.798 110 S HN 0.572 nan 8.310 nan 0.000 0.488 111 K N 2.942 123.319 120.400 -0.039 0.000 2.679 111 K HA 0.242 4.559 4.320 -0.005 0.000 0.188 111 K C -0.639 175.962 176.600 0.003 0.000 1.055 111 K CA -0.033 56.224 56.287 -0.049 0.000 1.006 111 K CB 0.316 32.767 32.500 -0.082 0.000 1.317 111 K HN 0.651 nan 8.250 nan 0.000 0.584 112 N N 0.929 119.644 118.700 0.025 0.000 2.328 112 N HA -0.016 4.722 4.740 -0.005 0.000 0.247 112 N C 1.090 176.634 175.510 0.058 0.000 1.165 112 N CA 0.169 53.249 53.050 0.051 0.000 0.873 112 N CB 0.183 38.706 38.487 0.061 0.000 1.125 112 N HN 0.122 nan 8.380 nan 0.000 0.513 113 V N -2.078 117.858 119.914 0.037 0.000 0.739 113 V HA -0.354 3.763 4.120 -0.005 0.000 0.060 113 V C 0.280 176.388 176.094 0.023 0.000 2.496 113 V CA 2.036 64.351 62.300 0.024 0.000 3.534 113 V CB -1.829 30.006 31.823 0.021 0.000 1.205 113 V HN 0.528 nan 8.190 nan 0.000 1.061 114 I N -0.435 120.163 120.570 0.047 0.000 2.865 114 I HA 0.797 4.964 4.170 -0.005 0.000 0.302 114 I C -0.549 175.618 176.117 0.084 0.000 1.140 114 I CA -0.783 60.540 61.300 0.039 0.000 1.021 114 I CB 2.149 40.174 38.000 0.041 0.000 1.233 114 I HN 0.569 nan 8.210 nan 0.000 0.427 115 H N 4.581 123.627 119.070 -0.041 0.000 2.492 115 H HA 0.809 5.362 4.556 -0.006 0.000 0.345 115 H C -0.802 174.511 175.328 -0.025 0.000 1.136 115 H CA -0.307 55.748 56.048 0.011 0.000 1.202 115 H CB 1.946 31.745 29.762 0.062 0.000 1.524 115 H HN 0.720 nan 8.280 nan 0.000 0.506 116 G N 2.143 110.500 108.800 -0.738 0.000 2.591 116 G HA2 0.381 4.338 3.960 -0.005 0.000 0.306 116 G HA3 0.381 4.338 3.960 -0.005 0.000 0.306 116 G C -1.045 173.445 174.900 -0.683 0.000 1.334 116 G CA -0.882 43.877 45.100 -0.569 0.000 0.981 116 G HN 0.694 nan 8.290 nan 0.000 0.491 117 S N 0.692 116.251 115.700 -0.235 0.000 2.549 117 S HA 0.081 4.549 4.470 -0.005 0.000 0.286 117 S C 1.169 175.775 174.600 0.010 0.000 1.314 117 S CA 0.043 58.268 58.200 0.042 0.000 1.062 117 S CB 1.108 64.418 63.200 0.184 0.000 0.865 117 S HN 0.784 nan 8.310 nan 0.000 0.498 118 D N 0.930 121.362 120.400 0.054 0.000 2.271 118 D HA -0.011 4.626 4.640 -0.005 0.000 0.206 118 D C 0.757 177.082 176.300 0.041 0.000 0.967 118 D CA 0.369 54.392 54.000 0.038 0.000 0.867 118 D CB -0.018 40.811 40.800 0.049 0.000 0.960 118 D HN 0.473 nan 8.370 nan 0.000 0.509 119 S N -1.204 114.528 115.700 0.054 0.000 2.638 119 S HA 0.380 4.847 4.470 -0.005 0.000 0.274 119 S C 0.833 175.468 174.600 0.059 0.000 1.157 119 S CA -0.553 57.675 58.200 0.047 0.000 0.826 119 S CB 1.760 64.983 63.200 0.038 0.000 1.139 119 S HN -0.178 nan 8.310 nan 0.000 0.474 120 V N 1.445 121.389 119.914 0.050 0.000 2.332 120 V HA -0.130 3.987 4.120 -0.005 0.000 0.248 120 V C 3.012 179.140 176.094 0.058 0.000 1.055 120 V CA 2.576 64.909 62.300 0.054 0.000 1.038 120 V CB -1.674 30.174 31.823 0.042 0.000 0.651 120 V HN 1.003 nan 8.190 nan 0.000 0.450 121 A N -0.043 122.805 122.820 0.048 0.000 1.898 121 A HA -0.178 4.139 4.320 -0.005 0.000 0.216 121 A C 2.457 180.074 177.584 0.055 0.000 1.181 121 A CA 2.135 54.198 52.037 0.044 0.000 0.620 121 A CB -0.616 18.403 19.000 0.032 0.000 0.819 121 A HN 0.546 nan 8.150 nan 0.000 0.442 122 S N 0.259 115.998 115.700 0.065 0.000 2.402 122 S HA 0.039 4.506 4.470 -0.005 0.000 0.229 122 S C 2.236 176.913 174.600 0.128 0.000 1.021 122 S CA 0.996 59.246 58.200 0.084 0.000 0.974 122 S CB -0.434 62.819 63.200 0.089 0.000 0.800 122 S HN 0.778 nan 8.310 nan 0.000 0.484 123 A N 3.235 126.137 122.820 0.136 0.000 1.858 123 A HA -0.149 4.168 4.320 -0.005 0.000 0.216 123 A C 1.981 179.656 177.584 0.151 0.000 1.190 123 A CA 1.553 53.698 52.037 0.179 0.000 0.617 123 A CB -0.801 18.290 19.000 0.151 0.000 0.827 123 A HN 0.425 nan 8.150 nan 0.000 0.443 124 N N -0.135 118.629 118.700 0.106 0.000 2.149 124 N HA -0.155 4.582 4.740 -0.005 0.000 0.188 124 N C 1.635 177.191 175.510 0.076 0.000 1.019 124 N CA 1.647 54.748 53.050 0.085 0.000 0.857 124 N CB -0.310 38.214 38.487 0.062 0.000 0.997 124 N HN 0.571 nan 8.380 nan 0.000 0.426 125 K N 0.946 121.389 120.400 0.071 0.000 2.062 125 K HA -0.017 4.300 4.320 -0.005 0.000 0.205 125 K C 1.841 178.477 176.600 0.060 0.000 1.051 125 K CA 0.970 57.289 56.287 0.054 0.000 0.941 125 K CB 0.090 32.615 32.500 0.043 0.000 0.719 125 K HN 0.245 nan 8.250 nan 0.000 0.440 126 E N 0.349 120.601 120.200 0.086 0.000 2.106 126 E HA -0.153 4.194 4.350 -0.005 0.000 0.192 126 E C 1.943 178.495 176.600 -0.081 0.000 0.984 126 E CA 0.919 57.348 56.400 0.050 0.000 0.806 126 E CB -0.023 29.756 29.700 0.131 0.000 0.750 126 E HN 0.253 nan 8.360 nan 0.000 0.458 127 I N 1.493 122.086 120.570 0.040 0.000 2.163 127 I HA -0.314 3.854 4.170 -0.005 0.000 0.243 127 I C 1.915 178.135 176.117 0.172 0.000 1.085 127 I CA 1.150 62.547 61.300 0.161 0.000 1.347 127 I CB -0.227 37.885 38.000 0.186 0.000 1.044 127 I HN 0.088 nan 8.210 nan 0.000 0.408 128 N N 0.738 119.496 118.700 0.098 0.000 2.149 128 N HA -0.194 4.543 4.740 -0.005 0.000 0.188 128 N C 1.776 177.296 175.510 0.017 0.000 1.019 128 N CA 1.606 54.695 53.050 0.066 0.000 0.857 128 N CB -0.365 38.145 38.487 0.038 0.000 0.997 128 N HN 0.552 nan 8.380 nan 0.000 0.426 129 I N -3.365 117.186 120.570 -0.032 0.000 2.617 129 I HA 0.066 4.233 4.170 -0.005 0.000 0.256 129 I C 1.451 177.372 176.117 -0.326 0.000 1.167 129 I CA 0.850 62.047 61.300 -0.171 0.000 1.469 129 I CB -0.197 37.681 38.000 -0.202 0.000 1.098 129 I HN 0.045 nan 8.210 nan 0.000 0.436 130 W N 0.365 121.491 121.300 -0.291 0.000 2.630 130 W HA 0.311 4.968 4.660 -0.005 0.000 0.271 130 W C 0.388 176.550 176.519 -0.595 0.000 1.244 130 W CA 0.081 57.139 57.345 -0.478 0.000 1.353 130 W CB 0.166 29.205 29.460 -0.702 0.000 1.080 130 W HN -0.076 nan 8.180 nan 0.000 0.594 131 F N 0.268 120.306 119.950 0.146 0.000 2.577 131 F HA 0.398 4.921 4.527 -0.007 0.000 0.318 131 F C 0.485 176.315 175.800 0.050 0.000 1.065 131 F CA -1.574 56.492 58.000 0.109 0.000 0.929 131 F CB 1.076 40.152 39.000 0.126 0.000 1.237 131 F HN -0.574 nan 8.300 nan 0.000 0.468 132 K N 0.577 121.129 120.400 0.253 0.000 2.098 132 K HA 0.531 4.848 4.320 -0.005 0.000 0.257 132 K C 0.763 177.447 176.600 0.141 0.000 0.999 132 K CA 0.024 56.397 56.287 0.142 0.000 0.924 132 K CB 1.589 34.148 32.500 0.099 0.000 1.028 132 K HN 0.797 nan 8.250 nan 0.000 0.466 133 A N 2.121 124.994 122.820 0.088 0.000 1.908 133 A HA -0.240 4.077 4.320 -0.005 0.000 0.218 133 A C 1.920 179.537 177.584 0.056 0.000 1.181 133 A CA 2.296 54.372 52.037 0.065 0.000 0.627 133 A CB -0.536 18.491 19.000 0.046 0.000 0.818 133 A HN 0.929 nan 8.150 nan 0.000 0.445 134 E N 0.119 120.352 120.200 0.055 0.000 2.209 134 E HA -0.231 4.116 4.350 -0.005 0.000 0.196 134 E C 1.733 178.363 176.600 0.050 0.000 0.993 134 E CA 1.775 58.203 56.400 0.046 0.000 0.819 134 E CB -0.288 29.437 29.700 0.041 0.000 0.745 134 E HN 0.716 nan 8.360 nan 0.000 0.477 135 E N -0.124 120.123 120.200 0.080 0.000 2.106 135 E HA -0.029 4.318 4.350 -0.005 0.000 0.192 135 E C 0.044 176.638 176.600 -0.010 0.000 0.984 135 E CA 0.491 56.942 56.400 0.085 0.000 0.806 135 E CB -0.000 29.846 29.700 0.244 0.000 0.750 135 E HN 0.313 nan 8.360 nan 0.000 0.458 136 L N 2.628 123.834 121.223 -0.028 0.000 2.530 136 L HA 0.047 4.384 4.340 -0.005 0.000 0.273 136 L C 0.494 177.357 176.870 -0.013 0.000 1.141 136 L CA -0.138 54.658 54.840 -0.073 0.000 0.905 136 L CB -0.206 41.822 42.059 -0.052 0.000 1.202 136 L HN 0.107 nan 8.230 nan 0.000 0.473 137 T N 1.231 115.788 114.554 0.006 0.000 2.845 137 T HA 0.249 4.596 4.350 -0.005 0.000 0.288 137 T C -0.047 174.757 174.700 0.173 0.000 0.980 137 T CA -0.852 61.295 62.100 0.077 0.000 1.071 137 T CB 1.459 70.356 68.868 0.050 0.000 0.941 137 T HN 0.508 nan 8.240 nan 0.000 0.487 138 Q N 3.842 123.730 119.800 0.147 0.000 2.303 138 Q HA 0.356 4.693 4.340 -0.005 0.000 0.257 138 Q C -0.749 175.406 176.000 0.259 0.000 0.941 138 Q CA -0.587 55.297 55.803 0.136 0.000 0.931 138 Q CB 1.089 29.866 28.738 0.065 0.000 1.215 138 Q HN 0.843 nan 8.270 nan 0.000 0.437 139 W N 1.810 123.104 121.300 -0.009 0.000 3.217 139 W HA 0.456 5.119 4.660 0.006 0.000 0.323 139 W C -1.296 175.248 176.519 0.042 0.000 1.216 139 W CA -1.097 56.252 57.345 0.007 0.000 1.194 139 W CB 0.714 30.167 29.460 -0.012 0.000 1.397 139 W HN 0.346 nan 8.180 nan 0.000 0.537 140 K N 3.023 123.539 120.400 0.194 0.000 2.316 140 K HA 0.069 4.386 4.320 -0.005 0.000 0.289 140 K C -0.467 176.245 176.600 0.186 0.000 1.070 140 K CA -0.399 55.944 56.287 0.092 0.000 0.928 140 K CB 0.254 32.832 32.500 0.129 0.000 1.039 140 K HN 0.705 nan 8.250 nan 0.000 0.480 141 H N 2.954 121.916 119.070 -0.180 0.000 2.944 141 H HA -0.042 4.512 4.556 -0.004 0.000 0.278 141 H C 0.887 176.299 175.328 0.141 0.000 1.083 141 H CA -0.219 55.782 56.048 -0.078 0.000 1.479 141 H CB 0.591 30.189 29.762 -0.274 0.000 1.486 141 H HN 0.709 nan 8.280 nan 0.000 0.493 142 H N 3.979 123.246 119.070 0.328 0.000 2.421 142 H HA -0.124 4.428 4.556 -0.005 0.000 0.298 142 H C 1.733 177.085 175.328 0.040 0.000 1.087 142 H CA 1.727 57.874 56.048 0.165 0.000 1.330 142 H CB 0.334 30.216 29.762 0.200 0.000 1.388 142 H HN 0.637 nan 8.280 nan 0.000 0.526 143 M N -0.259 119.245 119.600 -0.160 0.000 2.595 143 M HA 0.061 4.539 4.480 -0.005 0.000 0.248 143 M C 1.760 177.840 176.300 -0.366 0.000 1.119 143 M CA 0.693 55.833 55.300 -0.268 0.000 1.079 143 M CB 0.186 32.675 32.600 -0.186 0.000 1.472 143 M HN -0.064 nan 8.290 nan 0.000 0.501 144 K N 0.281 120.382 120.400 -0.498 0.000 2.211 144 K HA -0.149 4.168 4.320 -0.005 0.000 0.204 144 K C 1.747 178.233 176.600 -0.191 0.000 1.047 144 K CA 1.269 57.387 56.287 -0.281 0.000 0.935 144 K CB -0.108 32.299 32.500 -0.156 0.000 0.728 144 K HN 0.451 nan 8.250 nan 0.000 0.452 145 E N -1.438 118.620 120.200 -0.237 0.000 2.130 145 E HA -0.198 4.149 4.350 -0.005 0.000 0.196 145 E C 0.703 177.031 176.600 -0.454 0.000 0.998 145 E CA 1.368 57.544 56.400 -0.373 0.000 0.806 145 E CB -0.053 29.343 29.700 -0.507 0.000 0.738 145 E HN 0.451 nan 8.360 nan 0.000 0.459 146 W N -1.021 120.191 121.300 -0.148 0.000 3.239 146 W HA 0.288 4.945 4.660 -0.005 0.000 0.348 146 W C 1.237 177.695 176.519 -0.102 0.000 1.183 146 W CA -0.383 56.894 57.345 -0.114 0.000 1.819 146 W CB 0.522 29.914 29.460 -0.114 0.000 1.091 146 W HN 0.040 nan 8.180 nan 0.000 0.629 147 I N -2.328 118.266 120.570 0.039 0.000 4.124 147 I HA 0.091 4.258 4.170 -0.005 0.000 0.311 147 I C 0.982 177.085 176.117 -0.024 0.000 1.259 147 I CA 0.246 61.550 61.300 0.005 0.000 1.315 147 I CB 0.117 38.105 38.000 -0.020 0.000 1.223 147 I HN -0.228 nan 8.210 nan 0.000 0.441 148 C N 0.081 119.349 119.300 -0.053 0.000 2.857 148 C HA 0.552 5.009 4.460 -0.005 0.000 0.397 148 C C 1.186 176.126 174.990 -0.084 0.000 1.558 148 C CA -0.646 58.340 59.018 -0.053 0.000 1.694 148 C CB 1.592 29.307 27.740 -0.042 0.000 2.120 148 C HN 0.485 nan 8.230 nan 0.000 0.475 149 S N 0.000 115.658 115.700 -0.070 0.000 2.498 149 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 149 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 149 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517