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 3kip_1_X DATA FIRST_RESID -1 DATA SEQUENCE QLVKKVLLIN GPNLNLLGTR XXXXYGTTSL SDIEQAAIEQ AKLKNNDSEV DATA SEQUENCE LVFQSNTEGF IIDRIHEAKR QGVGFVVINA GAYTHTSVGI RDALLGTAIP DATA SEQUENCE FIEVHITNVH QREPFRHQSY LSDKAVAVIC GLGVYGYTAA IEYALNYQL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.977 176.000 -0.039 0.000 1.003 -1 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 -1 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 0 L N 3.435 124.637 121.223 -0.036 0.000 2.483 0 L HA 0.238 4.578 4.340 -0.000 0.000 0.276 0 L C 0.087 176.954 176.870 -0.006 0.000 1.213 0 L CA 0.285 55.104 54.840 -0.035 0.000 0.843 0 L CB 1.185 43.223 42.059 -0.036 0.000 1.107 0 L HN 0.104 nan 8.230 nan 0.000 0.487 1 V N 5.969 125.887 119.914 0.006 0.000 2.732 1 V HA 0.162 4.282 4.120 -0.000 0.000 0.297 1 V C 0.911 177.019 176.094 0.024 0.000 1.060 1 V CA -0.016 62.310 62.300 0.044 0.000 1.038 1 V CB 1.415 33.296 31.823 0.097 0.000 1.003 1 V HN 0.865 nan 8.190 nan 0.000 0.481 2 K N 2.651 123.076 120.400 0.042 0.000 2.548 2 K HA 0.223 4.543 4.320 -0.000 0.000 0.209 2 K C 0.214 176.839 176.600 0.042 0.000 1.420 2 K CA -0.288 56.017 56.287 0.031 0.000 0.985 2 K CB 0.874 33.388 32.500 0.024 0.000 1.249 2 K HN 0.379 nan 8.250 nan 0.000 0.557 3 K N 2.084 122.520 120.400 0.061 0.000 2.265 3 K HA 0.363 4.683 4.320 -0.000 0.000 0.267 3 K C -1.248 175.411 176.600 0.098 0.000 0.994 3 K CA -0.328 55.999 56.287 0.066 0.000 0.860 3 K CB 1.561 34.095 32.500 0.057 0.000 1.099 3 K HN -0.224 nan 8.250 nan 0.000 0.448 4 V N 5.294 125.266 119.914 0.096 0.000 2.588 4 V HA 0.413 4.533 4.120 -0.000 0.000 0.304 4 V C -1.229 174.937 176.094 0.121 0.000 1.042 4 V CA -1.040 61.343 62.300 0.138 0.000 0.877 4 V CB 1.658 33.557 31.823 0.126 0.000 0.996 4 V HN 0.636 nan 8.190 nan 0.000 0.425 5 L N 5.949 127.252 121.223 0.134 0.000 2.287 5 L HA 0.650 4.990 4.340 -0.000 0.000 0.287 5 L C -0.796 176.154 176.870 0.134 0.000 1.022 5 L CA -0.300 54.605 54.840 0.108 0.000 0.814 5 L CB 1.333 43.437 42.059 0.074 0.000 1.217 5 L HN 0.633 nan 8.230 nan 0.000 0.420 6 L N 6.877 128.179 121.223 0.132 0.000 2.264 6 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 6 L C -0.957 176.009 176.870 0.161 0.000 1.044 6 L CA 0.255 55.184 54.840 0.148 0.000 0.807 6 L CB 0.685 42.813 42.059 0.116 0.000 1.192 6 L HN 0.584 nan 8.230 nan 0.000 0.425 7 I N 4.923 125.599 120.570 0.176 0.000 2.465 7 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 7 I C -0.560 175.659 176.117 0.171 0.000 1.014 7 I CA -0.447 60.973 61.300 0.201 0.000 1.093 7 I CB 1.808 39.925 38.000 0.196 0.000 1.267 7 I HN 0.640 nan 8.210 nan 0.000 0.431 8 N N 2.782 121.556 118.700 0.123 0.000 2.361 8 N HA 0.624 5.364 4.740 -0.000 0.000 0.302 8 N C 0.100 175.645 175.510 0.058 0.000 1.074 8 N CA -0.450 52.659 53.050 0.097 0.000 0.850 8 N CB 1.909 40.428 38.487 0.054 0.000 1.228 8 N HN 0.696 nan 8.380 nan 0.000 0.491 9 G N 0.571 109.404 108.800 0.056 0.000 2.509 9 G HA2 0.363 4.323 3.960 -0.000 0.000 0.269 9 G HA3 0.363 4.323 3.960 -0.000 0.000 0.269 9 G C -2.457 172.400 174.900 -0.072 0.000 1.416 9 G CA -0.984 44.125 45.100 0.015 0.000 1.052 9 G HN 0.330 nan 8.290 nan 0.000 0.542 10 P HA 0.052 nan 4.420 nan 0.000 0.267 10 P C 0.003 177.221 177.300 -0.138 0.000 1.200 10 P CA 0.177 63.145 63.100 -0.219 0.000 0.772 10 P CB 0.793 32.205 31.700 -0.479 0.000 0.855 11 N N -0.121 118.526 118.700 -0.088 0.000 2.884 11 N HA -0.194 4.546 4.740 -0.000 0.000 0.210 11 N C 1.265 176.756 175.510 -0.032 0.000 0.941 11 N CA 1.337 54.355 53.050 -0.053 0.000 1.131 11 N CB -1.860 36.598 38.487 -0.048 0.000 0.965 11 N HN 0.329 nan 8.380 nan 0.000 0.591 12 L N 2.476 123.682 121.223 -0.028 0.000 2.263 12 L HA -0.164 4.176 4.340 -0.000 0.000 0.216 12 L C 2.109 178.968 176.870 -0.018 0.000 1.111 12 L CA 1.824 56.661 54.840 -0.004 0.000 0.773 12 L CB -0.498 41.573 42.059 0.019 0.000 0.906 12 L HN 0.433 nan 8.230 nan 0.000 0.439 13 N N 0.174 118.853 118.700 -0.035 0.000 2.520 13 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 13 N C 1.550 177.042 175.510 -0.029 0.000 1.068 13 N CA 1.075 54.101 53.050 -0.040 0.000 0.911 13 N CB -0.178 38.280 38.487 -0.047 0.000 0.961 13 N HN 0.434 nan 8.380 nan 0.000 0.446 14 L N 1.035 122.245 121.223 -0.022 0.000 2.567 14 L HA 0.248 4.588 4.340 -0.000 0.000 0.225 14 L C 0.754 177.615 176.870 -0.015 0.000 1.119 14 L CA -0.255 54.573 54.840 -0.019 0.000 0.871 14 L CB -0.017 42.031 42.059 -0.018 0.000 1.036 14 L HN 0.165 nan 8.230 nan 0.000 0.459 15 L N -1.027 120.192 121.223 -0.006 0.000 2.380 15 L HA 0.538 4.878 4.340 -0.000 0.000 0.273 15 L C 0.170 177.034 176.870 -0.009 0.000 1.138 15 L CA -0.137 54.704 54.840 0.002 0.000 0.832 15 L CB 0.296 42.370 42.059 0.026 0.000 1.124 15 L HN -0.029 nan 8.230 nan 0.000 0.454 16 G N 1.756 110.548 108.800 -0.014 0.000 2.866 16 G HA2 0.451 4.411 3.960 -0.000 0.000 0.318 16 G HA3 0.451 4.411 3.960 -0.000 0.000 0.318 16 G C 0.498 175.371 174.900 -0.045 0.000 1.336 16 G CA -0.175 44.912 45.100 -0.023 0.000 1.067 16 G HN 0.811 nan 8.290 nan 0.000 0.515 17 T N 0.288 114.813 114.554 -0.047 0.000 3.014 17 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 17 T C 1.441 176.094 174.700 -0.078 0.000 1.060 17 T CA -0.235 61.832 62.100 -0.055 0.000 1.040 17 T CB 0.503 69.348 68.868 -0.039 0.000 0.971 17 T HN 0.393 nan 8.240 nan 0.000 0.497 24 G N 0.668 109.579 108.800 0.185 0.000 2.511 24 G HA2 0.367 4.327 3.960 -0.000 0.000 0.316 24 G HA3 0.367 4.327 3.960 -0.000 0.000 0.316 24 G C 0.136 175.057 174.900 0.036 0.000 1.210 24 G CA -0.041 45.133 45.100 0.124 0.000 0.969 24 G HN 0.360 nan 8.290 nan 0.000 0.492 25 T N -1.386 113.181 114.554 0.022 0.000 4.492 25 T HA 0.237 4.587 4.350 -0.000 0.000 0.222 25 T C 0.168 174.876 174.700 0.013 0.000 0.836 25 T CA -0.178 61.924 62.100 0.003 0.000 0.900 25 T CB -1.086 67.780 68.868 -0.003 0.000 1.399 25 T HN 0.280 nan 8.240 nan 0.000 0.877 26 T N 2.332 116.899 114.554 0.022 0.000 2.788 26 T HA 0.532 4.882 4.350 -0.000 0.000 0.296 26 T C 0.407 175.113 174.700 0.011 0.000 1.009 26 T CA -0.841 61.273 62.100 0.023 0.000 0.949 26 T CB 1.182 70.077 68.868 0.045 0.000 0.946 26 T HN 0.650 nan 8.240 nan 0.000 0.453 27 S N 2.839 118.536 115.700 -0.004 0.000 2.713 27 S HA 0.456 4.926 4.470 -0.000 0.000 0.283 27 S C 1.246 175.826 174.600 -0.034 0.000 1.161 27 S CA -0.956 57.234 58.200 -0.017 0.000 0.999 27 S CB 0.882 64.070 63.200 -0.020 0.000 1.039 27 S HN 0.467 nan 8.310 nan 0.000 0.548 28 L N 1.548 122.746 121.223 -0.043 0.000 2.083 28 L HA 0.027 4.367 4.340 -0.000 0.000 0.209 28 L C 2.537 179.358 176.870 -0.082 0.000 1.083 28 L CA 2.406 57.203 54.840 -0.072 0.000 0.752 28 L CB -1.274 40.748 42.059 -0.062 0.000 0.899 28 L HN 0.932 nan 8.230 nan 0.000 0.433 29 S N -0.776 114.891 115.700 -0.056 0.000 2.382 29 S HA -0.207 4.263 4.470 -0.000 0.000 0.228 29 S C 1.720 176.291 174.600 -0.048 0.000 1.027 29 S CA 1.506 59.677 58.200 -0.048 0.000 0.991 29 S CB -0.527 62.653 63.200 -0.033 0.000 0.823 29 S HN 0.621 nan 8.310 nan 0.000 0.469 30 D N 1.346 121.720 120.400 -0.043 0.000 2.097 30 D HA -0.057 4.583 4.640 -0.000 0.000 0.195 30 D C 1.911 178.180 176.300 -0.051 0.000 0.989 30 D CA 1.352 55.332 54.000 -0.032 0.000 0.827 30 D CB -0.471 40.319 40.800 -0.017 0.000 0.966 30 D HN 0.474 nan 8.370 nan 0.000 0.456 31 I N 1.004 121.516 120.570 -0.096 0.000 2.163 31 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 31 I C 2.340 178.353 176.117 -0.172 0.000 1.085 31 I CA 1.213 62.405 61.300 -0.180 0.000 1.347 31 I CB -0.253 37.525 38.000 -0.369 0.000 1.044 31 I HN 0.015 nan 8.210 nan 0.000 0.408 32 E N 0.253 120.366 120.200 -0.145 0.000 2.038 32 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 32 E C 2.311 178.884 176.600 -0.045 0.000 1.000 32 E CA 1.119 57.464 56.400 -0.092 0.000 0.803 32 E CB -0.058 29.602 29.700 -0.067 0.000 0.750 32 E HN 0.392 nan 8.360 nan 0.000 0.448 33 Q N 0.076 119.856 119.800 -0.034 0.000 2.045 33 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 33 Q C 2.243 178.240 176.000 -0.006 0.000 0.991 33 Q CA 1.606 57.400 55.803 -0.014 0.000 0.851 33 Q CB -0.642 28.089 28.738 -0.011 0.000 0.911 33 Q HN 0.291 nan 8.270 nan 0.000 0.418 34 A N 1.049 123.864 122.820 -0.009 0.000 1.892 34 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 34 A C 2.335 179.929 177.584 0.017 0.000 1.188 34 A CA 2.513 54.556 52.037 0.010 0.000 0.631 34 A CB -0.848 18.162 19.000 0.016 0.000 0.822 34 A HN 0.414 nan 8.150 nan 0.000 0.447 35 A N -0.356 122.466 122.820 0.004 0.000 1.858 35 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 35 A C 2.032 179.631 177.584 0.024 0.000 1.190 35 A CA 1.663 53.712 52.037 0.020 0.000 0.617 35 A CB -0.708 18.297 19.000 0.008 0.000 0.827 35 A HN 0.434 nan 8.150 nan 0.000 0.443 36 I N 0.156 120.736 120.570 0.017 0.000 2.145 36 I HA -0.306 3.864 4.170 -0.000 0.000 0.244 36 I C 2.498 178.627 176.117 0.020 0.000 1.075 36 I CA 1.839 63.151 61.300 0.020 0.000 1.332 36 I CB -0.316 37.693 38.000 0.015 0.000 1.033 36 I HN 0.280 nan 8.210 nan 0.000 0.410 37 E N 0.003 120.214 120.200 0.018 0.000 2.051 37 E HA -0.277 4.073 4.350 -0.000 0.000 0.192 37 E C 2.161 178.775 176.600 0.024 0.000 0.991 37 E CA 1.165 57.576 56.400 0.019 0.000 0.799 37 E CB -0.400 29.311 29.700 0.019 0.000 0.748 37 E HN 0.576 nan 8.360 nan 0.000 0.449 38 Q N -0.105 119.713 119.800 0.030 0.000 2.096 38 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 38 Q C 1.986 178.002 176.000 0.026 0.000 0.993 38 Q CA 2.050 57.873 55.803 0.034 0.000 0.862 38 Q CB -0.089 28.674 28.738 0.042 0.000 0.915 38 Q HN 0.259 nan 8.270 nan 0.000 0.416 39 A N 0.710 123.545 122.820 0.025 0.000 1.840 39 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 39 A C 1.901 179.495 177.584 0.017 0.000 1.198 39 A CA 1.293 53.342 52.037 0.020 0.000 0.608 39 A CB -0.445 18.570 19.000 0.024 0.000 0.839 39 A HN 0.229 nan 8.150 nan 0.000 0.443 40 K N -0.532 119.879 120.400 0.017 0.000 2.030 40 K HA -0.216 4.104 4.320 -0.000 0.000 0.222 40 K C 1.826 178.434 176.600 0.013 0.000 1.056 40 K CA 1.774 58.069 56.287 0.015 0.000 0.957 40 K CB -0.707 31.802 32.500 0.014 0.000 0.727 40 K HN 0.457 nan 8.250 nan 0.000 0.452 41 L N 1.370 122.602 121.223 0.015 0.000 2.549 41 L HA -0.160 4.180 4.340 -0.000 0.000 0.230 41 L C 1.799 178.677 176.870 0.012 0.000 1.162 41 L CA 1.430 56.278 54.840 0.014 0.000 0.834 41 L CB -0.245 41.825 42.059 0.017 0.000 0.947 41 L HN 0.202 nan 8.230 nan 0.000 0.452 42 K N 0.564 120.971 120.400 0.011 0.000 2.076 42 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 42 K C 0.581 177.184 176.600 0.005 0.000 1.051 42 K CA 0.535 56.826 56.287 0.007 0.000 0.949 42 K CB -0.324 32.179 32.500 0.005 0.000 0.726 42 K HN 0.382 nan 8.250 nan 0.000 0.443 43 N N 1.543 120.247 118.700 0.006 0.000 2.573 43 N HA -0.158 4.582 4.740 -0.000 0.000 0.275 43 N C -0.130 175.382 175.510 0.003 0.000 1.208 43 N CA 0.855 53.909 53.050 0.005 0.000 0.688 43 N CB -1.230 37.260 38.487 0.005 0.000 0.882 43 N HN 0.526 nan 8.380 nan 0.000 0.548 44 N N 0.208 118.910 118.700 0.003 0.000 1.963 44 N HA 0.099 4.839 4.740 -0.000 0.000 0.244 44 N C -0.916 174.596 175.510 0.004 0.000 1.288 44 N CA 0.398 53.449 53.050 0.002 0.000 0.800 44 N CB 0.705 39.192 38.487 -0.001 0.000 1.293 44 N HN 0.250 nan 8.380 nan 0.000 0.483 45 D N 0.378 120.782 120.400 0.006 0.000 3.964 45 D HA -0.008 4.632 4.640 -0.000 0.000 0.098 45 D C -1.366 174.942 176.300 0.012 0.000 0.542 45 D CA 0.065 54.071 54.000 0.009 0.000 1.141 45 D CB -1.033 39.772 40.800 0.009 0.000 1.302 45 D HN 0.297 nan 8.370 nan 0.000 0.476 46 S N 0.157 115.865 115.700 0.012 0.000 2.651 46 S HA 0.794 5.264 4.470 -0.000 0.000 0.291 46 S C -0.143 174.469 174.600 0.020 0.000 1.141 46 S CA -0.848 57.362 58.200 0.016 0.000 1.027 46 S CB 2.967 66.173 63.200 0.011 0.000 1.043 46 S HN 0.283 nan 8.310 nan 0.000 0.530 47 E N 0.381 120.597 120.200 0.027 0.000 2.321 47 E HA 0.424 4.774 4.350 -0.000 0.000 0.281 47 E C -2.104 174.520 176.600 0.039 0.000 0.910 47 E CA -0.592 55.825 56.400 0.030 0.000 0.770 47 E CB 1.608 31.325 29.700 0.028 0.000 1.225 47 E HN 0.411 nan 8.360 nan 0.000 0.417 48 V N 5.937 125.875 119.914 0.040 0.000 2.328 48 V HA 0.304 4.424 4.120 -0.000 0.000 0.278 48 V C 0.234 176.359 176.094 0.052 0.000 1.021 48 V CA -0.527 61.805 62.300 0.053 0.000 0.838 48 V CB 0.712 32.567 31.823 0.054 0.000 0.999 48 V HN 0.619 nan 8.190 nan 0.000 0.447 49 L N 5.840 127.098 121.223 0.058 0.000 2.453 49 L HA 0.643 4.983 4.340 -0.000 0.000 0.261 49 L C 0.113 177.030 176.870 0.080 0.000 1.179 49 L CA -0.434 54.442 54.840 0.060 0.000 0.813 49 L CB 1.172 43.262 42.059 0.052 0.000 1.110 49 L HN 0.547 nan 8.230 nan 0.000 0.466 50 V N -0.531 119.439 119.914 0.093 0.000 2.914 50 V HA 0.732 4.852 4.120 -0.000 0.000 0.314 50 V C -1.227 174.999 176.094 0.220 0.000 1.084 50 V CA -0.693 61.678 62.300 0.117 0.000 0.963 50 V CB 2.154 34.011 31.823 0.057 0.000 1.025 50 V HN 0.618 nan 8.190 nan 0.000 0.432 51 F N 1.853 121.813 119.950 0.017 0.000 2.665 51 F HA 0.739 5.266 4.527 0.000 0.000 0.308 51 F C -1.090 174.729 175.800 0.030 0.000 1.112 51 F CA -0.148 57.866 58.000 0.022 0.000 0.972 51 F CB 2.067 41.084 39.000 0.028 0.000 1.295 51 F HN 0.902 nan 8.300 nan 0.000 0.440 52 Q N 3.509 122.867 119.800 -0.737 0.000 2.340 52 Q HA 0.602 4.942 4.340 -0.000 0.000 0.276 52 Q C -2.014 173.576 176.000 -0.684 0.000 1.048 52 Q CA -0.334 55.173 55.803 -0.494 0.000 0.832 52 Q CB 2.520 31.121 28.738 -0.228 0.000 1.373 52 Q HN 0.823 nan 8.270 nan 0.000 0.409 53 S N 1.804 117.301 115.700 -0.338 0.000 2.570 53 S HA 0.489 4.959 4.470 -0.000 0.000 0.270 53 S C -0.418 174.183 174.600 0.001 0.000 1.149 53 S CA -0.437 57.683 58.200 -0.134 0.000 0.837 53 S CB 1.064 64.294 63.200 0.050 0.000 1.124 53 S HN 0.692 nan 8.310 nan 0.000 0.465 54 N N 0.892 119.611 118.700 0.032 0.000 2.325 54 N HA 0.108 4.848 4.740 -0.000 0.000 0.182 54 N C -0.295 175.301 175.510 0.143 0.000 1.088 54 N CA 0.417 53.490 53.050 0.037 0.000 0.879 54 N CB 0.398 38.885 38.487 -0.000 0.000 0.983 54 N HN 0.445 nan 8.380 nan 0.000 0.471 55 T N 0.980 115.583 114.554 0.081 0.000 2.733 55 T HA 0.082 4.432 4.350 -0.000 0.000 0.294 55 T C 1.294 175.985 174.700 -0.015 0.000 0.956 55 T CA -0.364 61.678 62.100 -0.098 0.000 0.987 55 T CB 2.321 70.782 68.868 -0.679 0.000 0.920 55 T HN 0.156 nan 8.240 nan 0.000 0.470 56 E N 3.559 123.652 120.200 -0.177 0.000 2.065 56 E HA -0.215 4.135 4.350 -0.000 0.000 0.201 56 E C 2.304 178.786 176.600 -0.197 0.000 1.016 56 E CA 1.830 57.964 56.400 -0.443 0.000 0.818 56 E CB -0.416 28.782 29.700 -0.837 0.000 0.749 56 E HN 0.846 nan 8.360 nan 0.000 0.453 57 G N 0.288 108.955 108.800 -0.223 0.000 2.513 57 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 57 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 57 G C 1.271 176.246 174.900 0.124 0.000 1.160 57 G CA 1.073 46.114 45.100 -0.099 0.000 0.767 57 G HN 0.267 nan 8.290 nan 0.000 0.571 58 F N 0.725 120.677 119.950 0.004 0.000 2.234 58 F HA 0.137 4.663 4.527 -0.000 0.000 0.299 58 F C 2.621 178.482 175.800 0.101 0.000 1.087 58 F CA -0.297 57.743 58.000 0.067 0.000 1.340 58 F CB -0.770 38.330 39.000 0.166 0.000 1.031 58 F HN 0.113 nan 8.300 nan 0.000 0.500 59 I N -0.460 120.304 120.570 0.323 0.000 2.315 59 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 59 I C 2.332 178.469 176.117 0.034 0.000 1.117 59 I CA 1.042 62.494 61.300 0.254 0.000 1.404 59 I CB -0.347 37.803 38.000 0.249 0.000 1.071 59 I HN 0.002 nan 8.210 nan 0.000 0.419 60 I N 0.513 121.058 120.570 -0.042 0.000 2.286 60 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 60 I C 2.000 177.889 176.117 -0.381 0.000 1.115 60 I CA 1.285 62.473 61.300 -0.185 0.000 1.392 60 I CB -0.421 37.461 38.000 -0.197 0.000 1.065 60 I HN 0.228 nan 8.210 nan 0.000 0.418 61 D N 0.446 120.689 120.400 -0.263 0.000 2.144 61 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 61 D C 2.227 178.383 176.300 -0.239 0.000 0.984 61 D CA 1.096 54.930 54.000 -0.277 0.000 0.834 61 D CB -0.165 40.559 40.800 -0.126 0.000 0.955 61 D HN 0.144 nan 8.370 nan 0.000 0.465 62 R N 0.634 120.974 120.500 -0.265 0.000 2.119 62 R HA 0.068 4.408 4.340 -0.000 0.000 0.222 62 R C 2.185 178.356 176.300 -0.215 0.000 1.088 62 R CA 0.582 56.438 56.100 -0.407 0.000 0.984 62 R CB -0.472 29.304 30.300 -0.874 0.000 0.884 62 R HN 0.147 nan 8.270 nan 0.000 0.447 63 I N -0.549 119.949 120.570 -0.120 0.000 2.286 63 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 63 I C 1.950 178.115 176.117 0.081 0.000 1.104 63 I CA 1.401 62.689 61.300 -0.020 0.000 1.397 63 I CB -0.383 37.618 38.000 0.001 0.000 1.072 63 I HN 0.336 nan 8.210 nan 0.000 0.417 64 H N -0.110 118.913 119.070 -0.079 0.000 2.352 64 H HA -0.246 4.310 4.556 -0.000 0.000 0.299 64 H C 2.109 177.398 175.328 -0.065 0.000 1.097 64 H CA 1.521 57.532 56.048 -0.061 0.000 1.311 64 H CB 0.059 29.790 29.762 -0.052 0.000 1.377 64 H HN 0.284 nan 8.280 nan 0.000 0.504 65 E N 1.305 121.531 120.200 0.044 0.000 2.208 65 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 65 E C 2.187 178.770 176.600 -0.029 0.000 0.988 65 E CA 0.891 57.279 56.400 -0.020 0.000 0.828 65 E CB -0.058 29.594 29.700 -0.080 0.000 0.763 65 E HN 0.416 nan 8.360 nan 0.000 0.478 66 A N 0.692 123.492 122.820 -0.033 0.000 1.930 66 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 66 A C 2.090 179.674 177.584 0.000 0.000 1.175 66 A CA 1.636 53.661 52.037 -0.021 0.000 0.627 66 A CB -0.499 18.487 19.000 -0.023 0.000 0.815 66 A HN 0.138 nan 8.150 nan 0.000 0.443 67 K N 0.566 120.968 120.400 0.003 0.000 2.044 67 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 67 K C 2.009 178.608 176.600 -0.000 0.000 1.049 67 K CA 1.859 58.147 56.287 0.000 0.000 0.927 67 K CB -0.438 32.052 32.500 -0.018 0.000 0.713 67 K HN 0.489 nan 8.250 nan 0.000 0.443 68 R N -0.005 120.492 120.500 -0.004 0.000 2.148 68 R HA -0.047 4.293 4.340 -0.000 0.000 0.227 68 R C 2.133 178.432 176.300 -0.001 0.000 1.103 68 R CA 1.370 57.467 56.100 -0.005 0.000 0.983 68 R CB -0.093 30.204 30.300 -0.006 0.000 0.874 68 R HN 0.409 nan 8.270 nan 0.000 0.451 69 Q N -0.377 119.423 119.800 -0.001 0.000 2.444 69 Q HA 0.069 4.409 4.340 -0.000 0.000 0.206 69 Q C 0.626 176.634 176.000 0.013 0.000 0.948 69 Q CA 0.422 56.226 55.803 0.003 0.000 0.946 69 Q CB 0.721 29.459 28.738 -0.001 0.000 1.027 69 Q HN 0.494 nan 8.270 nan 0.000 0.513 70 G N 1.266 110.076 108.800 0.016 0.000 2.283 70 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.280 70 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.280 70 G C 0.143 175.068 174.900 0.042 0.000 1.029 70 G CA 0.021 45.137 45.100 0.027 0.000 0.840 70 G HN 0.256 nan 8.290 nan 0.000 0.505 71 V N 0.332 120.272 119.914 0.042 0.000 2.485 71 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 71 V C 1.871 178.018 176.094 0.088 0.000 1.022 71 V CA 1.230 63.568 62.300 0.063 0.000 1.067 71 V CB 1.082 32.936 31.823 0.052 0.000 0.967 71 V HN 0.553 nan 8.190 nan 0.000 0.479 72 G N 4.372 113.247 108.800 0.124 0.000 2.551 72 G HA2 0.027 3.986 3.960 -0.000 0.000 0.216 72 G HA3 0.027 3.986 3.960 -0.000 0.000 0.216 72 G C 0.008 175.073 174.900 0.274 0.000 1.137 72 G CA 0.298 45.503 45.100 0.176 0.000 0.798 72 G HN 0.493 nan 8.290 nan 0.000 0.536 73 F N -0.886 119.096 119.950 0.053 0.000 2.641 73 F HA 0.584 5.111 4.527 0.000 0.000 0.308 73 F C -1.287 174.547 175.800 0.057 0.000 1.105 73 F CA -0.893 57.127 58.000 0.033 0.000 0.964 73 F CB 2.166 41.160 39.000 -0.009 0.000 1.294 73 F HN -0.159 nan 8.300 nan 0.000 0.442 74 V N 4.397 124.264 119.914 -0.078 0.000 2.735 74 V HA 0.629 4.749 4.120 -0.000 0.000 0.310 74 V C -1.180 175.003 176.094 0.149 0.000 1.061 74 V CA -0.838 61.504 62.300 0.071 0.000 0.913 74 V CB 2.033 33.857 31.823 0.001 0.000 1.005 74 V HN 0.523 nan 8.190 nan 0.000 0.428 75 V N 5.894 125.933 119.914 0.210 0.000 2.407 75 V HA 0.580 4.700 4.120 -0.000 0.000 0.291 75 V C -0.508 175.691 176.094 0.176 0.000 1.018 75 V CA -0.422 62.010 62.300 0.219 0.000 0.842 75 V CB 1.609 33.583 31.823 0.251 0.000 0.996 75 V HN 0.733 nan 8.190 nan 0.000 0.426 76 I N 4.416 125.064 120.570 0.131 0.000 2.533 76 I HA 0.567 4.737 4.170 -0.000 0.000 0.290 76 I C -0.902 175.239 176.117 0.040 0.000 1.056 76 I CA -0.404 60.955 61.300 0.098 0.000 1.057 76 I CB 2.006 40.025 38.000 0.032 0.000 1.240 76 I HN 0.581 nan 8.210 nan 0.000 0.423 77 N N 6.032 124.786 118.700 0.090 0.000 2.621 77 N HA 0.405 5.145 4.740 -0.000 0.000 0.237 77 N C 0.221 175.776 175.510 0.075 0.000 0.997 77 N CA -0.173 52.898 53.050 0.036 0.000 0.918 77 N CB 1.733 40.301 38.487 0.136 0.000 1.122 77 N HN 0.749 nan 8.380 nan 0.000 0.510 78 A N 2.344 125.197 122.820 0.054 0.000 2.235 78 A HA 0.362 4.682 4.320 -0.000 0.000 0.208 78 A C 1.417 179.030 177.584 0.050 0.000 1.172 78 A CA 0.607 52.696 52.037 0.086 0.000 0.786 78 A CB -0.902 18.163 19.000 0.108 0.000 0.804 78 A HN 0.889 nan 8.150 nan 0.000 0.479 79 G N -0.444 108.397 108.800 0.067 0.000 2.634 79 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.309 79 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.309 79 G C 1.455 176.369 174.900 0.022 0.000 1.265 79 G CA 1.350 46.472 45.100 0.037 0.000 0.998 79 G HN 1.457 nan 8.290 nan 0.000 0.551 80 A N -1.758 121.046 122.820 -0.026 0.000 1.940 80 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 80 A C 2.173 179.859 177.584 0.169 0.000 1.176 80 A CA 2.610 54.712 52.037 0.109 0.000 0.631 80 A CB -0.612 18.386 19.000 -0.004 0.000 0.814 80 A HN 0.950 nan 8.150 nan 0.000 0.446 81 Y N 1.180 121.542 120.300 0.103 0.000 2.556 81 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 81 Y C 2.656 178.602 175.900 0.077 0.000 1.149 81 Y CA 0.932 59.082 58.100 0.084 0.000 1.329 81 Y CB -1.802 36.686 38.460 0.048 0.000 0.975 81 Y HN 0.298 nan 8.280 nan 0.000 0.561 82 T N -1.441 113.169 114.554 0.093 0.000 2.821 82 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 82 T C 1.163 175.866 174.700 0.006 0.000 1.046 82 T CA 1.873 63.948 62.100 -0.042 0.000 1.139 82 T CB -0.304 68.402 68.868 -0.271 0.000 0.871 82 T HN 0.576 nan 8.240 nan 0.000 0.454 83 H N 0.077 119.300 119.070 0.255 0.000 2.553 83 H HA 0.183 4.739 4.556 -0.000 0.000 0.265 83 H C 2.223 177.760 175.328 0.347 0.000 0.964 83 H CA 1.148 57.331 56.048 0.226 0.000 1.156 83 H CB 0.367 30.273 29.762 0.240 0.000 1.411 83 H HN 0.413 nan 8.280 nan 0.000 0.558 84 T N -4.421 110.429 114.554 0.492 0.000 2.966 84 T HA 0.088 4.438 4.350 -0.000 0.000 0.254 84 T C 0.938 175.754 174.700 0.194 0.000 0.961 84 T CA -0.219 62.122 62.100 0.402 0.000 0.915 84 T CB 0.109 69.152 68.868 0.292 0.000 1.186 84 T HN 0.045 nan 8.240 nan 0.000 0.505 85 S N 1.765 117.564 115.700 0.165 0.000 2.835 85 S HA 0.422 4.892 4.470 -0.000 0.000 0.286 85 S C 1.167 175.643 174.600 -0.206 0.000 1.194 85 S CA -0.558 57.599 58.200 -0.072 0.000 1.031 85 S CB 0.028 63.192 63.200 -0.059 0.000 1.216 85 S HN 0.271 nan 8.310 nan 0.000 0.502 86 V N 4.991 124.626 119.914 -0.465 0.000 2.594 86 V HA -0.061 4.059 4.120 -0.000 0.000 0.253 86 V C 2.535 178.504 176.094 -0.209 0.000 1.069 86 V CA 2.161 64.194 62.300 -0.444 0.000 1.082 86 V CB -0.984 30.537 31.823 -0.503 0.000 0.680 86 V HN 0.843 nan 8.190 nan 0.000 0.469 87 G N -0.186 108.507 108.800 -0.179 0.000 2.422 87 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 87 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 87 G C 1.533 176.377 174.900 -0.094 0.000 1.140 87 G CA 0.709 45.736 45.100 -0.123 0.000 0.775 87 G HN 0.502 nan 8.290 nan 0.000 0.545 88 I N -0.006 120.502 120.570 -0.104 0.000 2.286 88 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 88 I C 2.782 178.833 176.117 -0.111 0.000 1.104 88 I CA 0.887 62.132 61.300 -0.092 0.000 1.397 88 I CB -0.253 37.708 38.000 -0.066 0.000 1.072 88 I HN 0.128 nan 8.210 nan 0.000 0.417 89 R N 1.274 121.726 120.500 -0.080 0.000 2.096 89 R HA -0.247 4.093 4.340 -0.000 0.000 0.240 89 R C 1.745 178.020 176.300 -0.041 0.000 1.139 89 R CA 2.379 58.452 56.100 -0.045 0.000 0.952 89 R CB -0.264 30.057 30.300 0.034 0.000 0.854 89 R HN 0.269 nan 8.270 nan 0.000 0.436 90 D N -0.075 120.302 120.400 -0.039 0.000 2.224 90 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 90 D C 1.651 177.950 176.300 -0.003 0.000 0.965 90 D CA 1.262 55.252 54.000 -0.018 0.000 0.852 90 D CB -0.088 40.697 40.800 -0.025 0.000 0.947 90 D HN 0.444 nan 8.370 nan 0.000 0.494 91 A N 0.166 122.988 122.820 0.003 0.000 1.969 91 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 91 A C 2.268 179.851 177.584 -0.002 0.000 1.169 91 A CA 0.765 52.843 52.037 0.068 0.000 0.635 91 A CB -0.408 18.636 19.000 0.074 0.000 0.810 91 A HN 0.194 nan 8.150 nan 0.000 0.445 92 L N -0.901 120.274 121.223 -0.080 0.000 2.145 92 L HA 0.000 4.340 4.340 -0.000 0.000 0.201 92 L C 2.466 179.330 176.870 -0.009 0.000 1.075 92 L CA 0.453 55.221 54.840 -0.120 0.000 0.773 92 L CB -0.481 41.335 42.059 -0.406 0.000 0.936 92 L HN 0.312 nan 8.230 nan 0.000 0.451 93 L N -0.045 121.191 121.223 0.022 0.000 2.043 93 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 93 L C 2.601 179.480 176.870 0.015 0.000 1.075 93 L CA 1.815 56.684 54.840 0.049 0.000 0.752 93 L CB -1.299 40.790 42.059 0.050 0.000 0.891 93 L HN 0.392 nan 8.230 nan 0.000 0.432 94 G N -0.376 108.417 108.800 -0.012 0.000 2.421 94 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 94 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 94 G C 1.561 176.422 174.900 -0.065 0.000 1.171 94 G CA 1.263 46.336 45.100 -0.045 0.000 0.775 94 G HN 0.478 nan 8.290 nan 0.000 0.543 95 T N -1.802 112.714 114.554 -0.064 0.000 3.088 95 T HA 0.421 4.771 4.350 -0.000 0.000 0.259 95 T C 1.558 176.250 174.700 -0.013 0.000 1.122 95 T CA 1.036 63.103 62.100 -0.055 0.000 1.095 95 T CB -0.120 68.722 68.868 -0.043 0.000 0.930 95 T HN 1.428 nan 8.240 nan 0.000 0.508 96 A N 0.676 123.501 122.820 0.008 0.000 2.687 96 A HA -0.121 4.199 4.320 -0.000 0.000 0.299 96 A C 0.158 177.770 177.584 0.047 0.000 1.497 96 A CA 0.455 52.514 52.037 0.037 0.000 0.751 96 A CB -2.697 16.324 19.000 0.034 0.000 1.048 96 A HN 0.714 nan 8.150 nan 0.000 0.464 97 I N 1.728 122.322 120.570 0.040 0.000 2.315 97 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 97 I C -1.503 174.619 176.117 0.010 0.000 1.006 97 I CA -2.248 59.067 61.300 0.025 0.000 1.265 97 I CB 1.181 39.183 38.000 0.004 0.000 1.387 97 I HN 0.207 nan 8.210 nan 0.000 0.475 98 P HA 0.114 nan 4.420 nan 0.000 0.269 98 P C -0.976 175.854 177.300 -0.782 0.000 1.217 98 P CA 0.234 63.107 63.100 -0.378 0.000 0.783 98 P CB 0.395 31.852 31.700 -0.406 0.000 0.898 99 F N -1.026 118.408 119.950 -0.860 0.000 2.693 99 F HA 0.684 5.210 4.527 -0.000 0.000 0.309 99 F C -1.584 174.010 175.800 -0.343 0.000 1.129 99 F CA -1.407 56.165 58.000 -0.713 0.000 0.948 99 F CB 0.771 39.562 39.000 -0.349 0.000 1.315 99 F HN 0.040 nan 8.300 nan 0.000 0.447 100 I N 1.636 122.193 120.570 -0.023 0.000 2.433 100 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 100 I C -0.686 175.473 176.117 0.071 0.000 1.001 100 I CA -0.694 60.594 61.300 -0.019 0.000 1.119 100 I CB 2.008 40.047 38.000 0.065 0.000 1.289 100 I HN 0.767 nan 8.210 nan 0.000 0.438 101 E N 5.821 126.014 120.200 -0.012 0.000 2.200 101 E HA 0.448 4.798 4.350 -0.000 0.000 0.283 101 E C -1.489 174.946 176.600 -0.275 0.000 1.015 101 E CA -0.476 55.870 56.400 -0.089 0.000 0.819 101 E CB 1.312 30.965 29.700 -0.080 0.000 1.081 101 E HN 0.333 nan 8.360 nan 0.000 0.397 102 V N 5.133 124.826 119.914 -0.368 0.000 2.581 102 V HA 0.327 4.447 4.120 -0.000 0.000 0.303 102 V C -0.575 175.150 176.094 -0.615 0.000 1.041 102 V CA -0.798 61.215 62.300 -0.478 0.000 0.907 102 V CB 1.763 33.225 31.823 -0.601 0.000 0.994 102 V HN 0.691 nan 8.190 nan 0.000 0.442 103 H N 3.985 122.936 119.070 -0.199 0.000 2.609 103 H HA 0.469 5.025 4.556 -0.000 0.000 0.344 103 H C 0.701 175.948 175.328 -0.136 0.000 1.040 103 H CA -0.651 55.310 56.048 -0.145 0.000 1.216 103 H CB 2.120 31.812 29.762 -0.116 0.000 1.529 103 H HN 0.481 nan 8.280 nan 0.000 0.519 104 I N 1.403 121.996 120.570 0.038 0.000 2.208 104 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 104 I C 1.352 177.498 176.117 0.049 0.000 1.097 104 I CA 1.479 62.809 61.300 0.051 0.000 1.363 104 I CB 0.110 38.183 38.000 0.122 0.000 1.051 104 I HN 0.534 nan 8.210 nan 0.000 0.413 105 T N -2.567 112.012 114.554 0.042 0.000 2.950 105 T HA 0.216 4.566 4.350 -0.000 0.000 0.288 105 T C -0.093 174.588 174.700 -0.031 0.000 1.035 105 T CA -0.843 61.262 62.100 0.008 0.000 1.028 105 T CB 1.350 70.218 68.868 -0.000 0.000 1.109 105 T HN 0.145 nan 8.240 nan 0.000 0.514 106 N N 1.210 119.884 118.700 -0.043 0.000 2.402 106 N HA 0.107 4.847 4.740 -0.000 0.000 0.259 106 N C 1.121 176.524 175.510 -0.179 0.000 1.167 106 N CA -0.406 52.594 53.050 -0.083 0.000 0.949 106 N CB 0.745 39.213 38.487 -0.033 0.000 1.212 106 N HN 0.494 nan 8.380 nan 0.000 0.493 107 V N 4.814 124.538 119.914 -0.316 0.000 2.720 107 V HA -0.192 3.928 4.120 -0.000 0.000 0.256 107 V C 1.537 177.306 176.094 -0.541 0.000 1.082 107 V CA 1.569 63.604 62.300 -0.441 0.000 1.101 107 V CB -0.761 30.700 31.823 -0.604 0.000 0.693 107 V HN 0.778 nan 8.190 nan 0.000 0.479 108 H N -0.769 118.109 119.070 -0.319 0.000 2.559 108 H HA -0.002 4.554 4.556 -0.000 0.000 0.273 108 H C 2.064 177.180 175.328 -0.353 0.000 1.000 108 H CA 1.000 56.717 56.048 -0.553 0.000 1.195 108 H CB 0.081 29.615 29.762 -0.379 0.000 1.368 108 H HN 0.553 nan 8.280 nan 0.000 0.592 109 Q N 0.105 119.825 119.800 -0.132 0.000 2.425 109 Q HA 0.080 4.420 4.340 -0.000 0.000 0.204 109 Q C 0.824 176.802 176.000 -0.037 0.000 0.933 109 Q CA 0.101 55.874 55.803 -0.051 0.000 0.939 109 Q CB 0.641 29.352 28.738 -0.046 0.000 1.044 109 Q HN 0.349 nan 8.270 nan 0.000 0.513 110 R N -0.173 120.284 120.500 -0.072 0.000 2.745 110 R HA 0.269 4.609 4.340 -0.000 0.000 0.214 110 R C -0.390 175.870 176.300 -0.066 0.000 1.456 110 R CA -0.741 55.303 56.100 -0.093 0.000 0.974 110 R CB 0.389 30.581 30.300 -0.182 0.000 2.210 110 R HN -0.028 nan 8.270 nan 0.000 0.520 111 E N 1.492 121.528 120.200 -0.274 0.000 2.373 111 E HA 0.037 4.387 4.350 -0.000 0.000 0.267 111 E C -1.892 174.451 176.600 -0.430 0.000 1.032 111 E CA -1.160 55.038 56.400 -0.337 0.000 0.889 111 E CB 0.428 29.850 29.700 -0.463 0.000 0.984 111 E HN 0.224 nan 8.360 nan 0.000 0.425 112 P HA -0.257 nan 4.420 nan 0.000 0.217 112 P C 0.952 178.027 177.300 -0.375 0.000 1.158 112 P CA 1.377 64.085 63.100 -0.654 0.000 0.887 112 P CB -0.116 31.380 31.700 -0.340 0.000 0.792 113 F N -0.289 119.559 119.950 -0.170 0.000 2.346 113 F HA -0.145 4.382 4.527 -0.000 0.000 0.301 113 F C 1.557 177.253 175.800 -0.172 0.000 1.070 113 F CA 1.023 58.942 58.000 -0.135 0.000 1.407 113 F CB -1.285 37.643 39.000 -0.120 0.000 1.072 113 F HN -0.148 nan 8.300 nan 0.000 0.543 114 R N -0.395 119.753 120.500 -0.587 0.000 2.317 114 R HA 0.121 4.461 4.340 -0.000 0.000 0.208 114 R C 1.494 177.803 176.300 0.015 0.000 0.914 114 R CA 0.410 56.153 56.100 -0.595 0.000 1.060 114 R CB -0.614 29.248 30.300 -0.730 0.000 1.015 114 R HN 0.548 nan 8.270 nan 0.000 0.498 115 H N 0.308 119.315 119.070 -0.105 0.000 2.491 115 H HA 0.014 4.570 4.556 -0.000 0.000 0.290 115 H C 0.136 175.531 175.328 0.111 0.000 1.050 115 H CA 0.314 56.403 56.048 0.068 0.000 1.309 115 H CB 0.408 30.218 29.762 0.079 0.000 1.392 115 H HN 0.043 nan 8.280 nan 0.000 0.554 116 Q N 1.354 121.288 119.800 0.223 0.000 2.257 116 Q HA 0.298 4.638 4.340 -0.000 0.000 0.255 116 Q C -0.209 175.869 176.000 0.130 0.000 0.920 116 Q CA -0.365 55.509 55.803 0.118 0.000 0.927 116 Q CB 2.230 30.987 28.738 0.032 0.000 1.229 116 Q HN 0.122 nan 8.270 nan 0.000 0.433 117 S N 1.597 117.303 115.700 0.010 0.000 2.568 117 S HA 0.518 4.988 4.470 -0.000 0.000 0.293 117 S C -0.609 173.905 174.600 -0.142 0.000 1.089 117 S CA -0.500 57.689 58.200 -0.020 0.000 0.945 117 S CB 0.656 63.896 63.200 0.066 0.000 1.077 117 S HN 0.520 nan 8.310 nan 0.000 0.485 118 Y N 2.831 123.190 120.300 0.098 0.000 2.461 118 Y HA 0.388 4.938 4.550 0.000 0.000 0.277 118 Y C 1.192 177.150 175.900 0.096 0.000 1.182 118 Y CA 0.048 58.201 58.100 0.088 0.000 1.276 118 Y CB -0.011 38.490 38.460 0.068 0.000 1.087 118 Y HN 0.496 nan 8.280 nan 0.000 0.519 119 L N -2.186 119.168 121.223 0.219 0.000 2.347 119 L HA -0.033 4.307 4.340 -0.000 0.000 0.196 119 L C 2.209 179.220 176.870 0.234 0.000 1.072 119 L CA 0.533 55.536 54.840 0.273 0.000 0.817 119 L CB -0.634 41.589 42.059 0.273 0.000 1.029 119 L HN -0.049 nan 8.230 nan 0.000 0.478 120 S N 1.010 116.792 115.700 0.136 0.000 2.414 120 S HA -0.278 4.192 4.470 -0.000 0.000 0.241 120 S C 1.460 176.081 174.600 0.035 0.000 1.079 120 S CA 2.085 60.324 58.200 0.065 0.000 1.087 120 S CB -0.682 62.559 63.200 0.067 0.000 0.927 120 S HN 0.655 nan 8.310 nan 0.000 0.456 121 D N -0.048 120.391 120.400 0.065 0.000 2.355 121 D HA -0.041 4.599 4.640 -0.000 0.000 0.218 121 D C 1.212 177.533 176.300 0.035 0.000 1.004 121 D CA 0.548 54.574 54.000 0.044 0.000 0.880 121 D CB 0.022 40.855 40.800 0.055 0.000 0.911 121 D HN 0.259 nan 8.370 nan 0.000 0.528 122 K N 0.110 120.541 120.400 0.053 0.000 2.402 122 K HA 0.306 4.626 4.320 -0.000 0.000 0.203 122 K C 0.697 177.140 176.600 -0.263 0.000 1.077 122 K CA -0.155 56.146 56.287 0.024 0.000 1.051 122 K CB 1.357 33.979 32.500 0.204 0.000 0.907 122 K HN 0.129 nan 8.250 nan 0.000 0.554 123 A N 1.187 123.770 122.820 -0.395 0.000 2.466 123 A HA 0.161 4.481 4.320 -0.000 0.000 0.238 123 A C 1.620 178.869 177.584 -0.559 0.000 1.074 123 A CA -0.121 51.388 52.037 -0.881 0.000 0.774 123 A CB 0.466 19.203 19.000 -0.439 0.000 1.015 123 A HN -0.075 nan 8.150 nan 0.000 0.498 124 V N 1.112 120.678 119.914 -0.581 0.000 2.379 124 V HA 0.156 4.276 4.120 -0.000 0.000 0.245 124 V C 1.333 177.285 176.094 -0.236 0.000 1.044 124 V CA 2.255 64.396 62.300 -0.265 0.000 1.036 124 V CB -0.886 30.876 31.823 -0.102 0.000 0.664 124 V HN 1.131 nan 8.190 nan 0.000 0.453 125 A N -1.124 121.534 122.820 -0.271 0.000 2.566 125 A HA 0.743 5.063 4.320 -0.000 0.000 0.292 125 A C -1.447 176.024 177.584 -0.190 0.000 1.112 125 A CA -0.406 51.489 52.037 -0.237 0.000 0.707 125 A CB 2.129 20.940 19.000 -0.316 0.000 1.302 125 A HN 0.018 nan 8.150 nan 0.000 0.409 126 V N 1.304 121.133 119.914 -0.142 0.000 2.443 126 V HA 0.462 4.582 4.120 -0.000 0.000 0.293 126 V C -0.799 175.232 176.094 -0.104 0.000 1.021 126 V CA -0.045 62.188 62.300 -0.111 0.000 0.848 126 V CB 0.955 32.752 31.823 -0.042 0.000 0.998 126 V HN 0.662 nan 8.190 nan 0.000 0.424 127 I N 4.863 125.350 120.570 -0.139 0.000 2.404 127 I HA 0.755 4.925 4.170 -0.000 0.000 0.293 127 I C -0.230 175.820 176.117 -0.111 0.000 0.992 127 I CA -0.388 60.838 61.300 -0.123 0.000 1.149 127 I CB 1.784 39.683 38.000 -0.168 0.000 1.315 127 I HN 0.847 nan 8.210 nan 0.000 0.446 128 C N 3.382 122.657 119.300 -0.041 0.000 2.947 128 C HA 0.737 5.197 4.460 -0.000 0.000 0.401 128 C C 0.546 175.545 174.990 0.016 0.000 1.019 128 C CA 0.130 59.153 59.018 0.009 0.000 1.230 128 C CB 0.715 28.518 27.740 0.105 0.000 1.644 128 C HN 1.279 nan 8.230 nan 0.000 0.523 129 G N 2.818 111.626 108.800 0.013 0.000 2.176 129 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.232 129 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.232 129 G C 0.023 174.942 174.900 0.032 0.000 0.986 129 G CA 0.329 45.439 45.100 0.017 0.000 0.643 129 G HN 1.413 nan 8.290 nan 0.000 0.522 130 L N 1.696 122.937 121.223 0.029 0.000 2.645 130 L HA 0.540 4.880 4.340 -0.000 0.000 0.234 130 L C 1.897 178.838 176.870 0.118 0.000 1.165 130 L CA 1.636 56.522 54.840 0.077 0.000 0.944 130 L CB -0.659 41.426 42.059 0.044 0.000 1.149 130 L HN 1.407 nan 8.230 nan 0.000 0.446 131 G N -0.808 108.042 108.800 0.084 0.000 2.574 131 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.282 131 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.282 131 G C 0.937 175.926 174.900 0.150 0.000 1.257 131 G CA -0.004 45.162 45.100 0.110 0.000 0.956 131 G HN -0.022 nan 8.290 nan 0.000 0.560 132 V N 0.195 120.229 119.914 0.200 0.000 2.667 132 V HA -0.056 4.064 4.120 -0.000 0.000 0.252 132 V C 2.218 178.509 176.094 0.329 0.000 1.065 132 V CA 2.637 65.108 62.300 0.285 0.000 1.083 132 V CB -0.714 31.238 31.823 0.216 0.000 0.692 132 V HN 0.626 nan 8.190 nan 0.000 0.468 133 Y N 1.891 122.263 120.300 0.120 0.000 2.333 133 Y HA -0.098 4.452 4.550 0.000 0.000 0.290 133 Y C 2.176 178.119 175.900 0.072 0.000 1.144 133 Y CA 1.027 59.182 58.100 0.092 0.000 1.228 133 Y CB -0.881 37.612 38.460 0.055 0.000 0.985 133 Y HN 0.230 nan 8.280 nan 0.000 0.542 134 G N -0.218 108.554 108.800 -0.047 0.000 2.606 134 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.221 134 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.221 134 G C 1.421 176.186 174.900 -0.226 0.000 1.152 134 G CA 1.761 46.736 45.100 -0.209 0.000 0.765 134 G HN 0.554 nan 8.290 nan 0.000 0.595 135 Y N 0.672 120.935 120.300 -0.062 0.000 2.263 135 Y HA -0.032 4.517 4.550 -0.000 0.000 0.292 135 Y C 3.365 179.228 175.900 -0.060 0.000 1.130 135 Y CA 1.439 59.517 58.100 -0.037 0.000 1.179 135 Y CB -0.760 37.705 38.460 0.008 0.000 0.998 135 Y HN 0.125 nan 8.280 nan 0.000 0.532 136 T N 0.081 114.687 114.554 0.087 0.000 2.684 136 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 136 T C 2.238 176.880 174.700 -0.096 0.000 1.036 136 T CA 1.560 63.676 62.100 0.027 0.000 1.148 136 T CB -0.664 68.276 68.868 0.120 0.000 0.863 136 T HN 0.467 nan 8.240 nan 0.000 0.436 137 A N 1.411 124.027 122.820 -0.341 0.000 1.898 137 A HA 0.181 4.501 4.320 -0.000 0.000 0.216 137 A C 2.680 180.196 177.584 -0.113 0.000 1.181 137 A CA 1.860 53.722 52.037 -0.292 0.000 0.620 137 A CB -1.207 17.503 19.000 -0.483 0.000 0.819 137 A HN 0.505 nan 8.150 nan 0.000 0.442 138 A N 0.017 122.777 122.820 -0.101 0.000 1.917 138 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 138 A C 2.117 179.732 177.584 0.051 0.000 1.182 138 A CA 1.842 53.874 52.037 -0.009 0.000 0.633 138 A CB -0.671 18.325 19.000 -0.006 0.000 0.819 138 A HN 0.524 nan 8.150 nan 0.000 0.448 139 I N -0.774 119.824 120.570 0.047 0.000 2.286 139 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 139 I C 2.426 178.541 176.117 -0.002 0.000 1.104 139 I CA 1.031 62.354 61.300 0.039 0.000 1.397 139 I CB -0.362 37.676 38.000 0.064 0.000 1.072 139 I HN 0.236 nan 8.210 nan 0.000 0.417 140 E N 0.342 120.546 120.200 0.007 0.000 2.097 140 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 140 E C 2.045 178.634 176.600 -0.019 0.000 1.000 140 E CA 1.738 58.139 56.400 0.001 0.000 0.804 140 E CB -0.498 29.216 29.700 0.023 0.000 0.740 140 E HN 0.572 nan 8.360 nan 0.000 0.454 141 Y N 0.894 121.121 120.300 -0.123 0.000 2.163 141 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 141 Y C 2.340 178.040 175.900 -0.332 0.000 1.136 141 Y CA 1.535 59.539 58.100 -0.160 0.000 1.147 141 Y CB -0.333 38.047 38.460 -0.134 0.000 0.987 141 Y HN 0.040 nan 8.280 nan 0.000 0.509 142 A N 0.432 123.054 122.820 -0.330 0.000 1.896 142 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 142 A C 2.102 179.398 177.584 -0.480 0.000 1.206 142 A CA 2.332 53.913 52.037 -0.760 0.000 0.647 142 A CB -1.326 17.481 19.000 -0.322 0.000 0.828 142 A HN 0.546 nan 8.150 nan 0.000 0.455 143 L N -1.234 119.847 121.223 -0.238 0.000 2.610 143 L HA 0.027 4.367 4.340 -0.000 0.000 0.232 143 L C 0.656 177.446 176.870 -0.135 0.000 1.149 143 L CA 0.394 55.152 54.840 -0.136 0.000 0.872 143 L CB -0.180 41.837 42.059 -0.070 0.000 0.992 143 L HN 0.299 nan 8.230 nan 0.000 0.447 144 N N -0.976 117.599 118.700 -0.209 0.000 2.480 144 N HA 0.115 4.855 4.740 -0.000 0.000 0.281 144 N C -1.270 174.097 175.510 -0.238 0.000 1.381 144 N CA -0.221 52.706 53.050 -0.205 0.000 0.903 144 N CB 0.417 38.767 38.487 -0.228 0.000 1.274 144 N HN 0.092 nan 8.380 nan 0.000 0.505 145 Y N 0.326 120.421 120.300 -0.341 0.000 2.406 145 Y HA 0.326 4.876 4.550 -0.000 0.000 0.340 145 Y C -0.701 175.116 175.900 -0.138 0.000 0.975 145 Y CA -1.000 56.911 58.100 -0.316 0.000 1.056 145 Y CB 1.141 39.344 38.460 -0.427 0.000 1.210 145 Y HN -0.003 nan 8.280 nan 0.000 0.448 146 Q N 6.343 125.782 119.800 -0.601 0.000 2.282 146 Q HA 0.026 4.366 4.340 -0.000 0.000 0.276 146 Q C -0.190 175.635 176.000 -0.291 0.000 1.198 146 Q CA 0.508 56.067 55.803 -0.408 0.000 0.943 146 Q CB 0.369 28.878 28.738 -0.382 0.000 1.275 146 Q HN 0.736 nan 8.270 nan 0.000 0.424 147 L N 0.000 121.181 121.223 -0.071 0.000 2.949 147 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 147 L CA 0.000 54.858 54.840 0.031 0.000 0.813 147 L CB 0.000 42.103 42.059 0.074 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502