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 1afk_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.716 121.928 120.200 0.019 0.000 2.194 2 E HA 0.144 4.527 4.350 0.054 0.000 0.284 2 E C -0.619 175.999 176.600 0.031 0.000 1.035 2 E CA -0.420 55.995 56.400 0.024 0.000 0.836 2 E CB 0.891 30.605 29.700 0.022 0.000 1.070 2 E HN 0.532 nan 8.360 nan 0.000 0.401 3 T N 1.364 115.940 114.554 0.036 0.000 2.860 3 T HA 0.238 4.621 4.350 0.054 0.000 0.299 3 T C 1.244 175.978 174.700 0.057 0.000 1.045 3 T CA -0.109 62.016 62.100 0.041 0.000 1.071 3 T CB 1.550 70.442 68.868 0.039 0.000 0.985 3 T HN 0.490 nan 8.240 nan 0.000 0.537 4 A N 1.564 124.419 122.820 0.060 0.000 1.933 4 A HA 0.192 4.544 4.320 0.054 0.000 0.218 4 A C 2.637 180.293 177.584 0.119 0.000 1.175 4 A CA 1.641 53.730 52.037 0.086 0.000 0.628 4 A CB -1.467 17.575 19.000 0.069 0.000 0.814 4 A HN 1.230 nan 8.150 nan 0.000 0.444 5 A N -0.134 122.736 122.820 0.084 0.000 1.902 5 A HA 0.175 4.527 4.320 0.054 0.000 0.217 5 A C 2.482 180.156 177.584 0.150 0.000 1.181 5 A CA 2.002 54.096 52.037 0.096 0.000 0.623 5 A CB -0.922 18.104 19.000 0.043 0.000 0.818 5 A HN 1.011 nan 8.150 nan 0.000 0.443 6 A N -0.152 122.731 122.820 0.105 0.000 1.930 6 A HA -0.120 4.233 4.320 0.054 0.000 0.217 6 A C 2.102 179.741 177.584 0.091 0.000 1.175 6 A CA 1.965 54.055 52.037 0.089 0.000 0.627 6 A CB -0.415 18.619 19.000 0.056 0.000 0.815 6 A HN 0.565 nan 8.150 nan 0.000 0.443 7 K N -1.320 119.138 120.400 0.097 0.000 2.097 7 K HA -0.150 4.202 4.320 0.054 0.000 0.206 7 K C 1.745 178.396 176.600 0.086 0.000 1.049 7 K CA 1.611 57.940 56.287 0.070 0.000 0.933 7 K CB -0.385 32.159 32.500 0.074 0.000 0.717 7 K HN 0.366 nan 8.250 nan 0.000 0.442 8 F N 2.145 122.132 119.950 0.060 0.000 2.095 8 F HA -0.180 4.374 4.527 0.044 0.000 0.298 8 F C 1.791 177.644 175.800 0.088 0.000 1.104 8 F CA 1.860 59.937 58.000 0.128 0.000 1.232 8 F CB -0.035 39.042 39.000 0.129 0.000 0.987 8 F HN 0.146 nan 8.300 nan 0.000 0.475 9 E N -0.141 120.147 120.200 0.148 0.000 2.077 9 E HA -0.256 4.127 4.350 0.054 0.000 0.193 9 E C 2.334 178.901 176.600 -0.055 0.000 0.989 9 E CA 1.151 57.582 56.400 0.051 0.000 0.800 9 E CB -0.305 29.468 29.700 0.122 0.000 0.746 9 E HN 0.420 nan 8.360 nan 0.000 0.452 10 R N 1.068 121.538 120.500 -0.050 0.000 2.066 10 R HA -0.163 4.210 4.340 0.054 0.000 0.232 10 R C 2.118 178.332 176.300 -0.143 0.000 1.131 10 R CA 1.581 57.642 56.100 -0.065 0.000 0.955 10 R CB 0.065 30.338 30.300 -0.045 0.000 0.851 10 R HN 0.183 nan 8.270 nan 0.000 0.432 11 Q N -1.467 118.136 119.800 -0.329 0.000 2.269 11 Q HA -0.065 4.308 4.340 0.054 0.000 0.201 11 Q C 0.940 176.303 176.000 -1.061 0.000 0.946 11 Q CA 0.802 56.205 55.803 -0.668 0.000 0.877 11 Q CB 0.436 28.627 28.738 -0.911 0.000 0.963 11 Q HN 0.592 nan 8.270 nan 0.000 0.472 12 H N -1.903 116.832 119.070 -0.560 0.000 3.360 12 H HA 0.262 4.854 4.556 0.060 0.000 0.262 12 H C 0.093 175.200 175.328 -0.368 0.000 1.149 12 H CA 0.008 55.630 56.048 -0.710 0.000 1.181 12 H CB 0.932 30.033 29.762 -1.102 0.000 1.564 12 H HN 0.089 nan 8.280 nan 0.000 0.565 13 M N 1.350 120.889 119.600 -0.102 0.000 2.238 13 M HA 0.231 4.744 4.480 0.054 0.000 0.350 13 M C -0.579 175.777 176.300 0.093 0.000 1.138 13 M CA -0.245 55.063 55.300 0.015 0.000 1.040 13 M CB 1.703 34.326 32.600 0.037 0.000 1.639 13 M HN -0.024 nan 8.290 nan 0.000 0.451 14 D N 0.909 121.368 120.400 0.098 0.000 2.586 14 D HA 0.292 4.964 4.640 0.054 0.000 0.254 14 D C 0.057 176.471 176.300 0.189 0.000 1.248 14 D CA 0.004 54.082 54.000 0.131 0.000 0.843 14 D CB 0.749 41.650 40.800 0.169 0.000 1.332 14 D HN 0.425 nan 8.370 nan 0.000 0.523 15 S N -0.457 115.316 115.700 0.122 0.000 2.515 15 S HA -0.052 4.451 4.470 0.054 0.000 0.231 15 S C 1.588 176.245 174.600 0.094 0.000 0.987 15 S CA 0.265 58.533 58.200 0.113 0.000 0.936 15 S CB 0.183 63.431 63.200 0.079 0.000 0.766 15 S HN 0.334 nan 8.310 nan 0.000 0.528 16 S N 1.716 117.466 115.700 0.083 0.000 2.650 16 S HA 0.078 4.581 4.470 0.054 0.000 0.219 16 S C 0.687 175.304 174.600 0.028 0.000 0.960 16 S CA 0.143 58.371 58.200 0.046 0.000 0.925 16 S CB -0.120 63.097 63.200 0.029 0.000 0.775 16 S HN 0.750 nan 8.310 nan 0.000 0.525 17 T N -2.536 112.037 114.554 0.032 0.000 2.956 17 T HA 0.414 4.796 4.350 0.054 0.000 0.312 17 T C 0.506 175.108 174.700 -0.163 0.000 1.151 17 T CA -0.725 61.321 62.100 -0.090 0.000 1.024 17 T CB 1.786 70.554 68.868 -0.166 0.000 1.140 17 T HN -0.175 nan 8.240 nan 0.000 0.473 18 S N 1.074 116.666 115.700 -0.181 0.000 2.446 18 S HA 0.550 5.052 4.470 0.054 0.000 0.225 18 S C 0.935 175.367 174.600 -0.280 0.000 1.016 18 S CA 0.376 58.492 58.200 -0.139 0.000 0.943 18 S CB -0.149 63.002 63.200 -0.083 0.000 0.786 18 S HN 1.273 nan 8.310 nan 0.000 0.508 19 A N 0.350 122.869 122.820 -0.502 0.000 2.601 19 A HA 0.763 5.115 4.320 0.054 0.000 0.291 19 A C -1.085 176.073 177.584 -0.709 0.000 1.075 19 A CA -0.479 51.221 52.037 -0.561 0.000 0.671 19 A CB 0.285 19.134 19.000 -0.252 0.000 1.277 19 A HN 0.375 nan 8.150 nan 0.000 0.417 20 A N 0.946 123.363 122.820 -0.671 0.000 2.505 20 A HA 0.452 4.805 4.320 0.054 0.000 0.271 20 A C 1.455 178.814 177.584 -0.376 0.000 1.112 20 A CA 0.785 52.324 52.037 -0.829 0.000 0.781 20 A CB -0.324 18.298 19.000 -0.631 0.000 1.059 20 A HN 1.897 nan 8.150 nan 0.000 0.508 21 S N 2.521 118.086 115.700 -0.224 0.000 2.378 21 S HA -0.113 4.389 4.470 0.054 0.000 0.221 21 S C 1.348 175.932 174.600 -0.025 0.000 1.037 21 S CA 1.934 60.095 58.200 -0.066 0.000 1.069 21 S CB -0.387 62.827 63.200 0.024 0.000 1.006 21 S HN 1.540 nan 8.310 nan 0.000 0.423 22 S N -1.142 114.582 115.700 0.040 0.000 2.823 22 S HA 0.575 5.078 4.470 0.054 0.000 0.316 22 S C 0.795 175.437 174.600 0.070 0.000 1.116 22 S CA -0.114 58.110 58.200 0.040 0.000 0.911 22 S CB 1.170 64.394 63.200 0.040 0.000 1.276 22 S HN 0.243 nan 8.310 nan 0.000 0.565 23 S N 0.797 116.531 115.700 0.058 0.000 2.481 23 S HA 0.080 4.583 4.470 0.054 0.000 0.231 23 S C 1.295 175.951 174.600 0.094 0.000 0.996 23 S CA 0.329 58.571 58.200 0.070 0.000 0.942 23 S CB -0.633 62.597 63.200 0.049 0.000 0.768 23 S HN 0.666 nan 8.310 nan 0.000 0.520 24 N N 0.187 118.939 118.700 0.086 0.000 2.336 24 N HA 0.064 4.837 4.740 0.054 0.000 0.189 24 N C 1.098 176.651 175.510 0.072 0.000 1.113 24 N CA -0.023 53.071 53.050 0.072 0.000 0.858 24 N CB 0.025 38.534 38.487 0.038 0.000 0.970 24 N HN 0.459 nan 8.380 nan 0.000 0.471 25 Y N 1.235 121.523 120.300 -0.020 0.000 2.102 25 Y HA -0.367 4.213 4.550 0.050 0.000 0.280 25 Y C 2.468 178.319 175.900 -0.081 0.000 1.178 25 Y CA 1.812 59.877 58.100 -0.059 0.000 1.146 25 Y CB -0.486 37.942 38.460 -0.053 0.000 0.968 25 Y HN 0.093 nan 8.280 nan 0.000 0.504 26 c N 0.685 119.333 118.600 0.081 0.000 2.446 26 c HA -0.165 4.438 4.570 0.054 0.000 0.277 26 c C 2.503 176.526 174.090 -0.112 0.000 1.275 26 c CA 1.184 57.493 56.329 -0.033 0.000 1.727 26 c CB -1.352 41.230 42.510 0.120 0.000 2.010 26 c HN 0.642 nan 8.230 nan 0.000 0.486 27 N N 0.831 119.555 118.700 0.040 0.000 2.104 27 N HA -0.149 4.624 4.740 0.054 0.000 0.190 27 N C 1.793 177.283 175.510 -0.034 0.000 1.024 27 N CA 1.396 54.503 53.050 0.096 0.000 0.853 27 N CB -0.497 38.054 38.487 0.108 0.000 1.008 27 N HN 0.675 nan 8.380 nan 0.000 0.424 28 Q N -0.415 119.309 119.800 -0.126 0.000 2.049 28 Q HA 0.066 4.439 4.340 0.054 0.000 0.198 28 Q C 1.966 177.796 176.000 -0.282 0.000 0.971 28 Q CA 0.828 56.523 55.803 -0.180 0.000 0.833 28 Q CB -0.017 28.606 28.738 -0.192 0.000 0.896 28 Q HN 0.262 nan 8.270 nan 0.000 0.434 29 M N 0.005 119.307 119.600 -0.497 0.000 2.086 29 M HA -0.109 4.403 4.480 0.054 0.000 0.261 29 M C 2.138 178.238 176.300 -0.333 0.000 1.067 29 M CA 1.391 56.303 55.300 -0.646 0.000 1.116 29 M CB -0.714 31.094 32.600 -1.320 0.000 1.348 29 M HN 0.300 nan 8.290 nan 0.000 0.407 30 M N -0.281 119.179 119.600 -0.233 0.000 2.149 30 M HA -0.204 4.309 4.480 0.054 0.000 0.261 30 M C 2.084 178.344 176.300 -0.067 0.000 1.064 30 M CA 1.568 56.786 55.300 -0.137 0.000 1.102 30 M CB -1.283 31.082 32.600 -0.392 0.000 1.369 30 M HN 0.274 nan 8.290 nan 0.000 0.408 31 K N 0.362 120.725 120.400 -0.062 0.000 2.031 31 K HA -0.092 4.260 4.320 0.054 0.000 0.205 31 K C 2.036 178.609 176.600 -0.044 0.000 1.049 31 K CA 1.659 57.933 56.287 -0.021 0.000 0.939 31 K CB 0.046 32.539 32.500 -0.011 0.000 0.717 31 K HN 0.367 nan 8.250 nan 0.000 0.438 32 S N 0.186 115.833 115.700 -0.090 0.000 2.507 32 S HA -0.007 4.495 4.470 0.054 0.000 0.235 32 S C 1.395 175.953 174.600 -0.070 0.000 0.988 32 S CA 0.430 58.578 58.200 -0.087 0.000 0.944 32 S CB -0.010 63.115 63.200 -0.124 0.000 0.762 32 S HN 0.185 nan 8.310 nan 0.000 0.526 33 R N 1.298 121.763 120.500 -0.059 0.000 2.427 33 R HA 0.291 4.663 4.340 0.054 0.000 0.262 33 R C -0.181 176.102 176.300 -0.029 0.000 0.943 33 R CA -0.083 55.998 56.100 -0.032 0.000 1.081 33 R CB -0.949 29.360 30.300 0.016 0.000 1.166 33 R HN 0.373 nan 8.270 nan 0.000 0.534 34 N N 0.412 119.100 118.700 -0.020 0.000 2.747 34 N HA -0.173 4.600 4.740 0.054 0.000 0.249 34 N C 0.294 175.800 175.510 -0.007 0.000 1.107 34 N CA 0.592 53.638 53.050 -0.007 0.000 0.707 34 N CB -1.568 36.913 38.487 -0.009 0.000 1.054 34 N HN 0.295 nan 8.380 nan 0.000 0.555 35 L N -0.493 120.724 121.223 -0.009 0.000 2.592 35 L HA 0.115 4.488 4.340 0.054 0.000 0.227 35 L C 1.527 178.423 176.870 0.044 0.000 1.127 35 L CA 1.258 56.090 54.840 -0.013 0.000 0.884 35 L CB 0.046 42.070 42.059 -0.059 0.000 1.065 35 L HN 0.314 nan 8.230 nan 0.000 0.457 36 T N -5.888 108.714 114.554 0.080 0.000 3.200 36 T HA 0.096 4.478 4.350 0.054 0.000 0.284 36 T C 1.490 176.306 174.700 0.194 0.000 1.009 36 T CA -0.451 61.746 62.100 0.162 0.000 0.907 36 T CB 0.366 69.356 68.868 0.204 0.000 1.120 36 T HN -0.120 nan 8.240 nan 0.000 0.534 37 K N 2.175 122.639 120.400 0.106 0.000 2.001 37 K HA -0.117 4.236 4.320 0.054 0.000 0.214 37 K C 0.853 177.525 176.600 0.120 0.000 1.050 37 K CA 1.935 58.284 56.287 0.103 0.000 0.934 37 K CB -0.227 32.298 32.500 0.040 0.000 0.718 37 K HN 0.436 nan 8.250 nan 0.000 0.443 38 D N -0.560 119.810 120.400 -0.049 0.000 2.474 38 D HA 0.054 4.727 4.640 0.054 0.000 0.213 38 D C 0.091 175.933 176.300 -0.763 0.000 1.120 38 D CA 0.026 53.886 54.000 -0.233 0.000 0.836 38 D CB 0.947 41.670 40.800 -0.128 0.000 1.019 38 D HN 0.309 nan 8.370 nan 0.000 0.507 39 R N -1.297 118.827 120.500 -0.626 0.000 2.728 39 R HA 0.428 4.801 4.340 0.054 0.000 0.274 39 R C -1.530 174.682 176.300 -0.146 0.000 1.032 39 R CA -0.736 54.997 56.100 -0.611 0.000 0.866 39 R CB 0.276 30.383 30.300 -0.322 0.000 1.263 39 R HN -0.196 nan 8.270 nan 0.000 0.475 40 c N 1.633 120.235 118.600 0.003 0.000 2.373 40 c HA 0.345 4.948 4.570 0.054 0.000 0.354 40 c C 0.326 174.491 174.090 0.125 0.000 1.249 40 c CA -0.426 55.989 56.329 0.144 0.000 1.784 40 c CB 0.012 42.592 42.510 0.116 0.000 2.408 40 c HN 0.727 nan 8.230 nan 0.000 0.542 41 K N 4.615 125.112 120.400 0.162 0.000 2.412 41 K HA 0.078 4.430 4.320 0.054 0.000 0.284 41 K C -1.525 175.204 176.600 0.214 0.000 1.046 41 K CA -0.783 55.572 56.287 0.113 0.000 0.999 41 K CB 0.731 33.257 32.500 0.043 0.000 0.941 41 K HN 0.361 nan 8.250 nan 0.000 0.474 42 P HA -0.162 nan 4.420 nan 0.000 0.215 42 P C -0.511 176.910 177.300 0.202 0.000 1.153 42 P CA 0.777 63.965 63.100 0.147 0.000 0.853 42 P CB 0.271 32.015 31.700 0.073 0.000 0.788 43 V N -1.441 118.551 119.914 0.130 0.000 2.888 43 V HA 0.553 4.706 4.120 0.054 0.000 0.309 43 V C -0.768 175.322 176.094 -0.007 0.000 1.114 43 V CA -0.640 61.713 62.300 0.088 0.000 0.940 43 V CB 2.128 33.993 31.823 0.069 0.000 1.021 43 V HN -0.055 nan 8.190 nan 0.000 0.426 44 N N 0.542 119.187 118.700 -0.091 0.000 2.555 44 N HA 0.588 5.360 4.740 0.054 0.000 0.265 44 N C -1.376 173.912 175.510 -0.370 0.000 1.135 44 N CA -0.276 52.615 53.050 -0.265 0.000 0.925 44 N CB 2.422 40.654 38.487 -0.425 0.000 1.662 44 N HN 0.679 nan 8.380 nan 0.000 0.489 45 T N 2.304 116.540 114.554 -0.531 0.000 2.807 45 T HA 0.537 4.920 4.350 0.054 0.000 0.279 45 T C -1.043 173.192 174.700 -0.774 0.000 0.993 45 T CA -0.185 61.548 62.100 -0.611 0.000 0.970 45 T CB 0.222 68.562 68.868 -0.880 0.000 0.950 45 T HN 0.244 nan 8.240 nan 0.000 0.441 46 F N 1.708 121.481 119.950 -0.296 0.000 2.443 46 F HA 0.592 5.159 4.527 0.067 0.000 0.335 46 F C 0.058 175.572 175.800 -0.478 0.000 1.104 46 F CA -1.005 56.803 58.000 -0.320 0.000 1.013 46 F CB 1.467 40.376 39.000 -0.151 0.000 1.136 46 F HN 0.183 nan 8.300 nan 0.000 0.470 47 V N 3.258 123.022 119.914 -0.250 0.000 2.417 47 V HA 0.264 4.416 4.120 0.054 0.000 0.291 47 V C -0.256 175.680 176.094 -0.262 0.000 1.024 47 V CA -0.833 61.327 62.300 -0.233 0.000 0.861 47 V CB 1.198 33.003 31.823 -0.030 0.000 0.985 47 V HN 0.637 nan 8.190 nan 0.000 0.436 48 H N 3.729 122.835 119.070 0.060 0.000 2.423 48 H HA 0.515 5.106 4.556 0.058 0.000 0.227 48 H C -0.217 175.134 175.328 0.037 0.000 1.596 48 H CA -0.224 55.847 56.048 0.039 0.000 1.207 48 H CB 0.342 30.102 29.762 -0.004 0.000 1.595 48 H HN 0.627 nan 8.280 nan 0.000 0.534 49 E N 0.601 120.872 120.200 0.119 0.000 2.433 49 E HA 0.226 4.609 4.350 0.054 0.000 0.273 49 E C -0.020 176.632 176.600 0.087 0.000 0.950 49 E CA -0.786 55.671 56.400 0.095 0.000 0.796 49 E CB 1.977 31.727 29.700 0.083 0.000 1.330 49 E HN 0.334 nan 8.360 nan 0.000 0.455 50 S N 0.169 115.912 115.700 0.071 0.000 2.579 50 S HA 0.034 4.537 4.470 0.054 0.000 0.275 50 S C 1.190 175.833 174.600 0.072 0.000 1.345 50 S CA -0.511 57.728 58.200 0.065 0.000 1.031 50 S CB 0.593 63.823 63.200 0.050 0.000 0.892 50 S HN 0.521 nan 8.310 nan 0.000 0.529 51 L N 2.804 124.072 121.223 0.074 0.000 2.079 51 L HA -0.003 4.370 4.340 0.054 0.000 0.210 51 L C 2.601 179.508 176.870 0.062 0.000 1.081 51 L CA 2.416 57.306 54.840 0.084 0.000 0.752 51 L CB -1.567 40.538 42.059 0.078 0.000 0.896 51 L HN 0.971 nan 8.230 nan 0.000 0.433 52 A N -1.032 121.816 122.820 0.046 0.000 1.933 52 A HA -0.222 4.130 4.320 0.054 0.000 0.218 52 A C 2.002 179.602 177.584 0.027 0.000 1.175 52 A CA 1.901 53.957 52.037 0.031 0.000 0.628 52 A CB -0.768 18.249 19.000 0.028 0.000 0.814 52 A HN 0.508 nan 8.150 nan 0.000 0.444 53 D N -0.542 119.881 120.400 0.038 0.000 2.144 53 D HA -0.068 4.604 4.640 0.054 0.000 0.200 53 D C 2.019 178.340 176.300 0.035 0.000 0.978 53 D CA 1.245 55.267 54.000 0.037 0.000 0.833 53 D CB -0.216 40.612 40.800 0.047 0.000 0.961 53 D HN 0.222 nan 8.370 nan 0.000 0.470 54 V N 0.686 120.633 119.914 0.055 0.000 2.379 54 V HA -0.191 3.961 4.120 0.054 0.000 0.245 54 V C 2.354 178.447 176.094 -0.001 0.000 1.044 54 V CA 1.340 63.680 62.300 0.066 0.000 1.036 54 V CB -0.445 31.472 31.823 0.156 0.000 0.664 54 V HN 0.187 nan 8.190 nan 0.000 0.453 55 Q N 0.087 119.881 119.800 -0.010 0.000 2.170 55 Q HA -0.148 4.224 4.340 0.054 0.000 0.203 55 Q C 2.355 178.303 176.000 -0.087 0.000 0.976 55 Q CA 1.591 57.354 55.803 -0.066 0.000 0.858 55 Q CB -0.399 28.319 28.738 -0.034 0.000 0.907 55 Q HN 0.665 nan 8.270 nan 0.000 0.433 56 A N 0.427 123.215 122.820 -0.054 0.000 2.070 56 A HA -0.109 4.244 4.320 0.054 0.000 0.220 56 A C 2.215 179.728 177.584 -0.117 0.000 1.159 56 A CA 0.918 52.917 52.037 -0.063 0.000 0.656 56 A CB -0.427 18.560 19.000 -0.022 0.000 0.800 56 A HN 0.211 nan 8.150 nan 0.000 0.453 57 V N -1.035 118.806 119.914 -0.122 0.000 2.594 57 V HA -0.289 3.863 4.120 0.054 0.000 0.253 57 V C 2.274 178.214 176.094 -0.257 0.000 1.069 57 V CA 1.741 63.947 62.300 -0.157 0.000 1.082 57 V CB -1.111 30.659 31.823 -0.088 0.000 0.680 57 V HN 0.711 nan 8.190 nan 0.000 0.469 58 c N 0.778 119.175 118.600 -0.338 0.000 2.466 58 c HA -0.019 4.583 4.570 0.054 0.000 0.283 58 c C 2.368 176.012 174.090 -0.742 0.000 1.472 58 c CA 1.081 57.020 56.329 -0.651 0.000 1.765 58 c CB -1.578 40.646 42.510 -0.477 0.000 1.724 58 c HN 0.730 nan 8.230 nan 0.000 0.560 59 S N -1.599 113.863 115.700 -0.397 0.000 2.749 59 S HA 0.251 4.754 4.470 0.054 0.000 0.246 59 S C 0.237 174.732 174.600 -0.175 0.000 1.023 59 S CA -0.438 57.617 58.200 -0.241 0.000 1.012 59 S CB 0.027 63.160 63.200 -0.112 0.000 0.942 59 S HN 0.693 nan 8.310 nan 0.000 0.531 60 Q N 1.347 120.986 119.800 -0.269 0.000 3.058 60 Q HA 0.403 4.775 4.340 0.054 0.000 0.200 60 Q C -0.444 175.456 176.000 -0.167 0.000 1.157 60 Q CA -0.891 54.611 55.803 -0.503 0.000 0.438 60 Q CB 0.297 28.477 28.738 -0.929 0.000 5.373 60 Q HN 0.279 nan 8.270 nan 0.000 0.311 61 K N 2.521 122.774 120.400 -0.244 0.000 2.363 61 K HA 0.024 4.377 4.320 0.054 0.000 0.289 61 K C -0.516 176.130 176.600 0.077 0.000 1.063 61 K CA 0.063 56.393 56.287 0.072 0.000 0.967 61 K CB 0.028 32.593 32.500 0.108 0.000 0.987 61 K HN 0.384 nan 8.250 nan 0.000 0.473 62 N N 3.972 122.707 118.700 0.059 0.000 2.475 62 N HA 0.089 4.861 4.740 0.054 0.000 0.267 62 N C -0.710 174.677 175.510 -0.205 0.000 1.169 62 N CA -0.344 52.563 53.050 -0.240 0.000 0.947 62 N CB 0.727 39.126 38.487 -0.146 0.000 1.061 62 N HN 0.345 nan 8.380 nan 0.000 0.466 63 V N 0.261 120.001 119.914 -0.289 0.000 3.130 63 V HA 0.811 4.964 4.120 0.054 0.000 0.310 63 V C -0.156 175.825 176.094 -0.188 0.000 1.158 63 V CA -1.228 60.965 62.300 -0.179 0.000 1.029 63 V CB 0.945 32.689 31.823 -0.133 0.000 1.057 63 V HN 0.695 nan 8.190 nan 0.000 0.436 64 A N 0.528 123.273 122.820 -0.124 0.000 2.371 64 A HA 0.624 4.976 4.320 0.054 0.000 0.257 64 A C 0.372 177.897 177.584 -0.098 0.000 1.089 64 A CA -0.101 51.873 52.037 -0.106 0.000 0.794 64 A CB 0.017 18.973 19.000 -0.073 0.000 1.029 64 A HN 1.189 nan 8.150 nan 0.000 0.488 65 c N 1.037 119.584 118.600 -0.088 0.000 2.403 65 c HA 0.307 4.910 4.570 0.054 0.000 0.361 65 c C 2.163 176.227 174.090 -0.044 0.000 1.274 65 c CA -0.582 55.709 56.329 -0.064 0.000 2.433 65 c CB 0.783 43.253 42.510 -0.067 0.000 2.323 65 c HN 1.060 nan 8.230 nan 0.000 0.614 66 K N 1.357 121.747 120.400 -0.017 0.000 2.147 66 K HA -0.149 4.203 4.320 0.054 0.000 0.205 66 K C 1.492 178.081 176.600 -0.019 0.000 1.049 66 K CA 1.755 58.037 56.287 -0.009 0.000 0.936 66 K CB -0.196 32.317 32.500 0.021 0.000 0.722 66 K HN 0.815 nan 8.250 nan 0.000 0.446 67 N N -0.633 118.045 118.700 -0.037 0.000 2.461 67 N HA -0.029 4.744 4.740 0.054 0.000 0.188 67 N C 0.997 176.479 175.510 -0.045 0.000 1.134 67 N CA 1.171 54.194 53.050 -0.046 0.000 0.878 67 N CB 0.401 38.842 38.487 -0.077 0.000 0.972 67 N HN 0.300 nan 8.380 nan 0.000 0.456 68 G N -0.754 108.019 108.800 -0.045 0.000 2.234 68 G HA2 -0.286 3.706 3.960 0.054 0.000 0.235 68 G HA3 -0.286 3.706 3.960 0.054 0.000 0.235 68 G C -0.097 174.773 174.900 -0.049 0.000 0.997 68 G CA 0.102 45.176 45.100 -0.042 0.000 0.623 68 G HN 0.489 nan 8.290 nan 0.000 0.514 69 Q N 0.323 120.088 119.800 -0.059 0.000 2.492 69 Q HA 0.454 4.826 4.340 0.054 0.000 0.238 69 Q C 1.366 177.323 176.000 -0.073 0.000 1.045 69 Q CA 0.908 56.675 55.803 -0.060 0.000 0.934 69 Q CB 0.493 29.192 28.738 -0.066 0.000 1.276 69 Q HN 0.505 nan 8.270 nan 0.000 0.521 70 T N -2.552 111.960 114.554 -0.071 0.000 3.215 70 T HA 0.067 4.450 4.350 0.054 0.000 0.271 70 T C 0.334 174.950 174.700 -0.141 0.000 1.012 70 T CA -0.480 61.559 62.100 -0.102 0.000 0.899 70 T CB -0.147 68.675 68.868 -0.076 0.000 1.089 70 T HN 0.596 nan 8.240 nan 0.000 0.552 71 N N 0.491 119.127 118.700 -0.107 0.000 2.378 71 N HA 0.148 4.920 4.740 0.054 0.000 0.243 71 N C -0.385 175.014 175.510 -0.184 0.000 1.137 71 N CA -0.442 52.567 53.050 -0.069 0.000 0.862 71 N CB -0.710 37.825 38.487 0.079 0.000 1.116 71 N HN 0.289 nan 8.380 nan 0.000 0.499 72 c N 0.634 119.024 118.600 -0.350 0.000 2.364 72 c HA 0.569 5.172 4.570 0.054 0.000 0.356 72 c C -0.624 173.074 174.090 -0.652 0.000 1.201 72 c CA -0.357 55.783 56.329 -0.315 0.000 2.227 72 c CB -0.313 42.088 42.510 -0.181 0.000 2.387 72 c HN 0.418 nan 8.230 nan 0.000 0.546 73 Y N 0.781 121.018 120.300 -0.106 0.000 2.457 73 Y HA 0.460 5.042 4.550 0.053 0.000 0.343 73 Y C -0.028 175.790 175.900 -0.138 0.000 0.994 73 Y CA -0.468 57.563 58.100 -0.115 0.000 1.031 73 Y CB 1.146 39.532 38.460 -0.124 0.000 1.246 73 Y HN 0.597 nan 8.280 nan 0.000 0.449 74 Q N 2.222 122.019 119.800 -0.006 0.000 2.271 74 Q HA 0.470 4.842 4.340 0.054 0.000 0.258 74 Q C -0.537 175.433 176.000 -0.051 0.000 0.936 74 Q CA -0.832 54.949 55.803 -0.037 0.000 0.909 74 Q CB 1.231 29.938 28.738 -0.052 0.000 1.253 74 Q HN 0.815 nan 8.270 nan 0.000 0.440 75 S N 3.258 118.962 115.700 0.007 0.000 2.549 75 S HA 0.040 4.542 4.470 0.054 0.000 0.283 75 S C 0.434 175.136 174.600 0.169 0.000 1.320 75 S CA -0.367 57.848 58.200 0.024 0.000 1.058 75 S CB 0.361 63.616 63.200 0.091 0.000 0.882 75 S HN 0.651 nan 8.310 nan 0.000 0.498 76 Y N 2.315 122.701 120.300 0.144 0.000 2.200 76 Y HA 0.048 4.631 4.550 0.055 0.000 0.290 76 Y C 1.767 177.818 175.900 0.251 0.000 1.137 76 Y CA 0.296 58.481 58.100 0.143 0.000 1.163 76 Y CB -0.853 37.658 38.460 0.087 0.000 0.988 76 Y HN 0.599 nan 8.280 nan 0.000 0.518 77 S N -0.515 115.383 115.700 0.330 0.000 2.713 77 S HA 0.377 4.880 4.470 0.054 0.000 0.283 77 S C 0.298 174.859 174.600 -0.064 0.000 1.161 77 S CA -0.577 57.719 58.200 0.161 0.000 0.999 77 S CB 1.212 64.473 63.200 0.102 0.000 1.039 77 S HN 0.295 nan 8.310 nan 0.000 0.548 78 T N -0.323 114.072 114.554 -0.265 0.000 2.899 78 T HA 0.690 5.072 4.350 0.054 0.000 0.284 78 T C -0.294 174.336 174.700 -0.116 0.000 1.004 78 T CA -0.638 61.234 62.100 -0.379 0.000 1.043 78 T CB 0.229 68.898 68.868 -0.332 0.000 1.013 78 T HN 0.470 nan 8.240 nan 0.000 0.518 79 M N 1.342 120.905 119.600 -0.061 0.000 2.550 79 M HA 0.386 4.899 4.480 0.054 0.000 0.292 79 M C -0.048 176.268 176.300 0.027 0.000 1.221 79 M CA -0.926 54.379 55.300 0.009 0.000 0.873 79 M CB 2.672 35.299 32.600 0.046 0.000 1.727 79 M HN 0.741 nan 8.290 nan 0.000 0.459 80 S N 3.058 118.791 115.700 0.056 0.000 2.488 80 S HA 0.562 5.064 4.470 0.054 0.000 0.278 80 S C -0.648 174.021 174.600 0.115 0.000 1.259 80 S CA -0.538 57.718 58.200 0.093 0.000 1.061 80 S CB -0.416 62.855 63.200 0.119 0.000 0.910 80 S HN 0.537 nan 8.310 nan 0.000 0.491 81 I N 1.814 122.441 120.570 0.094 0.000 3.074 81 I HA 0.717 4.920 4.170 0.054 0.000 0.310 81 I C -0.923 175.229 176.117 0.059 0.000 1.153 81 I CA -0.826 60.483 61.300 0.014 0.000 0.993 81 I CB 2.523 40.524 38.000 0.003 0.000 1.237 81 I HN 0.322 nan 8.210 nan 0.000 0.443 82 T N 1.678 116.246 114.554 0.023 0.000 2.890 82 T HA 0.347 4.730 4.350 0.054 0.000 0.295 82 T C -1.137 173.618 174.700 0.091 0.000 0.993 82 T CA -0.434 61.724 62.100 0.096 0.000 0.979 82 T CB 1.013 69.974 68.868 0.156 0.000 0.967 82 T HN 0.502 nan 8.240 nan 0.000 0.441 83 D N 2.042 122.483 120.400 0.069 0.000 2.249 83 D HA 0.332 5.004 4.640 0.054 0.000 0.246 83 D C -0.419 175.942 176.300 0.102 0.000 1.114 83 D CA -0.152 53.877 54.000 0.049 0.000 0.854 83 D CB 1.221 42.051 40.800 0.050 0.000 1.132 83 D HN 0.491 nan 8.370 nan 0.000 0.461 84 c N 3.220 121.871 118.600 0.085 0.000 2.298 84 c HA 0.522 5.124 4.570 0.054 0.000 0.323 84 c C 0.492 174.689 174.090 0.178 0.000 1.284 84 c CA -0.794 55.610 56.329 0.124 0.000 1.577 84 c CB 0.311 42.824 42.510 0.006 0.000 2.249 84 c HN 0.510 nan 8.230 nan 0.000 0.497 85 R N 2.234 122.904 120.500 0.284 0.000 2.575 85 R HA 0.325 4.697 4.340 0.054 0.000 0.293 85 R C -0.389 176.079 176.300 0.281 0.000 0.983 85 R CA -0.355 55.907 56.100 0.270 0.000 0.887 85 R CB 1.116 31.500 30.300 0.140 0.000 1.184 85 R HN 0.862 nan 8.270 nan 0.000 0.445 86 E N 2.041 122.333 120.200 0.154 0.000 2.452 86 E HA -0.027 4.355 4.350 0.054 0.000 0.261 86 E C -0.240 176.295 176.600 -0.107 0.000 0.987 86 E CA 0.313 56.577 56.400 -0.226 0.000 0.926 86 E CB 0.753 30.326 29.700 -0.211 0.000 0.934 86 E HN 0.644 nan 8.360 nan 0.000 0.452 87 T N 0.722 115.186 114.554 -0.149 0.000 2.813 87 T HA 0.186 4.569 4.350 0.054 0.000 0.297 87 T C 1.306 175.971 174.700 -0.059 0.000 1.036 87 T CA -0.347 61.712 62.100 -0.067 0.000 1.044 87 T CB 1.416 70.249 68.868 -0.058 0.000 0.993 87 T HN 0.505 nan 8.240 nan 0.000 0.535 88 G N 0.216 108.998 108.800 -0.030 0.000 2.443 88 G HA2 -0.100 3.892 3.960 0.054 0.000 0.219 88 G HA3 -0.100 3.892 3.960 0.054 0.000 0.219 88 G C 1.354 176.238 174.900 -0.027 0.000 1.131 88 G CA 0.635 45.722 45.100 -0.022 0.000 0.775 88 G HN 1.016 nan 8.290 nan 0.000 0.547 89 S N -0.669 115.011 115.700 -0.032 0.000 2.583 89 S HA 0.427 4.930 4.470 0.054 0.000 0.239 89 S C 0.622 175.196 174.600 -0.044 0.000 0.966 89 S CA -0.021 58.161 58.200 -0.030 0.000 0.973 89 S CB 0.371 63.557 63.200 -0.023 0.000 0.794 89 S HN 0.140 nan 8.310 nan 0.000 0.463 90 S N 1.380 117.039 115.700 -0.068 0.000 2.565 90 S HA 0.631 5.133 4.470 0.054 0.000 0.274 90 S C -0.587 173.982 174.600 -0.052 0.000 1.309 90 S CA -0.340 57.804 58.200 -0.094 0.000 1.043 90 S CB 0.694 63.779 63.200 -0.191 0.000 0.939 90 S HN 0.494 nan 8.310 nan 0.000 0.504 91 K N 2.685 123.067 120.400 -0.030 0.000 2.550 91 K HA 0.306 4.658 4.320 0.054 0.000 0.252 91 K C -1.702 174.930 176.600 0.054 0.000 0.943 91 K CA -0.645 55.653 56.287 0.018 0.000 0.806 91 K CB 0.835 33.339 32.500 0.007 0.000 1.289 91 K HN 0.626 nan 8.250 nan 0.000 0.435 92 Y N 4.845 125.130 120.300 -0.026 0.000 2.597 92 Y HA 0.170 4.752 4.550 0.054 0.000 0.336 92 Y C -1.525 174.370 175.900 -0.009 0.000 1.216 92 Y CA -0.930 57.163 58.100 -0.011 0.000 1.463 92 Y CB 0.898 39.357 38.460 -0.003 0.000 1.303 92 Y HN 0.609 nan 8.280 nan 0.000 0.576 93 P HA 0.095 nan 4.420 nan 0.000 0.249 93 P C -0.958 176.187 177.300 -0.259 0.000 1.229 93 P CA 0.626 63.198 63.100 -0.880 0.000 0.788 93 P CB 0.172 31.365 31.700 -0.845 0.000 1.072 94 N N -0.016 118.599 118.700 -0.141 0.000 3.188 94 N HA 0.115 4.888 4.740 0.054 0.000 0.279 94 N C -0.705 174.787 175.510 -0.030 0.000 1.213 94 N CA -0.201 52.810 53.050 -0.065 0.000 1.138 94 N CB -0.470 37.980 38.487 -0.062 0.000 1.417 94 N HN 0.070 nan 8.380 nan 0.000 0.526 95 c N 1.531 120.139 118.600 0.014 0.000 2.629 95 c HA 0.588 5.190 4.570 0.054 0.000 0.410 95 c C 1.012 175.055 174.090 -0.079 0.000 1.339 95 c CA -0.903 55.410 56.329 -0.026 0.000 1.810 95 c CB -1.384 41.210 42.510 0.140 0.000 2.549 95 c HN 0.584 nan 8.230 nan 0.000 0.589 96 A N 3.559 126.220 122.820 -0.264 0.000 2.355 96 A HA 0.852 5.204 4.320 0.054 0.000 0.317 96 A C -1.311 176.028 177.584 -0.408 0.000 1.094 96 A CA -0.374 51.557 52.037 -0.176 0.000 0.764 96 A CB 0.731 19.674 19.000 -0.094 0.000 1.230 96 A HN 0.800 nan 8.150 nan 0.000 0.448 97 Y N 0.406 120.728 120.300 0.038 0.000 2.545 97 Y HA 0.616 5.194 4.550 0.048 0.000 0.348 97 Y C 0.171 176.103 175.900 0.053 0.000 1.002 97 Y CA -0.868 57.262 58.100 0.049 0.000 1.039 97 Y CB 2.107 40.606 38.460 0.065 0.000 1.271 97 Y HN 0.662 nan 8.280 nan 0.000 0.467 98 K N 0.600 121.134 120.400 0.223 0.000 2.156 98 K HA 0.494 4.846 4.320 0.054 0.000 0.271 98 K C -1.007 175.699 176.600 0.178 0.000 0.995 98 K CA -0.211 56.166 56.287 0.151 0.000 0.890 98 K CB 1.005 33.568 32.500 0.105 0.000 1.073 98 K HN 0.639 nan 8.250 nan 0.000 0.454 99 T N 3.478 118.120 114.554 0.146 0.000 2.758 99 T HA 0.388 4.770 4.350 0.054 0.000 0.285 99 T C -0.984 173.773 174.700 0.094 0.000 0.981 99 T CA -0.499 61.690 62.100 0.148 0.000 0.965 99 T CB 0.997 69.963 68.868 0.163 0.000 0.927 99 T HN 0.577 nan 8.240 nan 0.000 0.448 100 T N 3.685 118.291 114.554 0.087 0.000 2.864 100 T HA 0.364 4.746 4.350 0.054 0.000 0.299 100 T C -0.413 174.310 174.700 0.039 0.000 1.011 100 T CA -0.744 61.389 62.100 0.055 0.000 0.975 100 T CB 1.583 70.486 68.868 0.058 0.000 0.962 100 T HN 0.463 nan 8.240 nan 0.000 0.448 101 Q N 2.477 122.284 119.800 0.011 0.000 2.259 101 Q HA 0.756 5.129 4.340 0.054 0.000 0.249 101 Q C -0.845 175.163 176.000 0.014 0.000 0.914 101 Q CA -0.275 55.527 55.803 -0.001 0.000 0.904 101 Q CB 0.962 29.672 28.738 -0.045 0.000 1.213 101 Q HN 0.896 nan 8.270 nan 0.000 0.428 102 A N 3.575 126.411 122.820 0.026 0.000 2.599 102 A HA 0.640 4.992 4.320 0.054 0.000 0.290 102 A C -1.601 175.998 177.584 0.025 0.000 1.101 102 A CA -0.928 51.124 52.037 0.025 0.000 0.674 102 A CB 1.412 20.432 19.000 0.034 0.000 1.277 102 A HN 0.758 nan 8.150 nan 0.000 0.419 103 N N 1.186 119.893 118.700 0.012 0.000 2.569 103 N HA 0.466 5.238 4.740 0.054 0.000 0.254 103 N C -1.222 174.271 175.510 -0.028 0.000 1.004 103 N CA -0.129 52.916 53.050 -0.008 0.000 0.904 103 N CB 1.450 39.925 38.487 -0.020 0.000 1.165 103 N HN 0.584 nan 8.380 nan 0.000 0.513 104 K N 0.382 120.766 120.400 -0.027 0.000 2.495 104 K HA 0.417 4.770 4.320 0.054 0.000 0.268 104 K C -0.744 175.817 176.600 -0.065 0.000 1.008 104 K CA -0.778 55.491 56.287 -0.030 0.000 0.882 104 K CB 2.067 34.604 32.500 0.061 0.000 1.443 104 K HN 0.365 nan 8.250 nan 0.000 0.447 105 H N 1.338 120.438 119.070 0.051 0.000 2.582 105 H HA 0.258 4.841 4.556 0.045 0.000 0.345 105 H C 0.011 175.354 175.328 0.024 0.000 1.104 105 H CA -0.061 56.011 56.048 0.040 0.000 1.390 105 H CB 0.768 30.548 29.762 0.030 0.000 1.461 105 H HN 0.477 nan 8.280 nan 0.000 0.551 106 I N 0.013 120.656 120.570 0.122 0.000 2.648 106 I HA 0.534 4.736 4.170 0.054 0.000 0.304 106 I C -0.556 175.489 176.117 -0.119 0.000 1.009 106 I CA -0.975 60.324 61.300 -0.002 0.000 1.114 106 I CB 1.765 39.831 38.000 0.111 0.000 1.293 106 I HN 0.323 nan 8.210 nan 0.000 0.449 107 I N 5.543 125.907 120.570 -0.343 0.000 2.447 107 I HA 0.504 4.707 4.170 0.054 0.000 0.287 107 I C -0.526 175.337 176.117 -0.423 0.000 1.023 107 I CA -0.899 60.227 61.300 -0.290 0.000 1.083 107 I CB 1.946 39.805 38.000 -0.236 0.000 1.245 107 I HN 0.568 nan 8.210 nan 0.000 0.434 108 V N 2.597 122.371 119.914 -0.233 0.000 2.914 108 V HA 0.928 5.081 4.120 0.054 0.000 0.314 108 V C -0.142 175.906 176.094 -0.077 0.000 1.084 108 V CA -0.765 61.414 62.300 -0.201 0.000 0.963 108 V CB 1.768 33.468 31.823 -0.203 0.000 1.025 108 V HN 0.737 nan 8.190 nan 0.000 0.432 109 A N 1.792 124.602 122.820 -0.017 0.000 2.309 109 A HA 0.758 5.110 4.320 0.054 0.000 0.298 109 A C -0.067 177.453 177.584 -0.106 0.000 1.165 109 A CA -0.306 51.732 52.037 0.002 0.000 0.821 109 A CB 0.385 19.421 19.000 0.060 0.000 1.102 109 A HN 1.162 nan 8.150 nan 0.000 0.500 110 c N 1.120 119.642 118.600 -0.131 0.000 2.493 110 c HA 0.911 5.513 4.570 0.054 0.000 0.326 110 c C 0.158 173.980 174.090 -0.448 0.000 1.200 110 c CA -0.360 55.692 56.329 -0.462 0.000 1.739 110 c CB 1.035 43.017 42.510 -0.880 0.000 2.300 110 c HN 1.008 nan 8.230 nan 0.000 0.500 111 E N 0.056 119.985 120.200 -0.452 0.000 2.396 111 E HA 0.512 4.895 4.350 0.054 0.000 0.280 111 E C -0.294 176.313 176.600 0.011 0.000 1.065 111 E CA 0.309 56.657 56.400 -0.087 0.000 0.831 111 E CB 1.944 31.631 29.700 -0.020 0.000 1.272 111 E HN 1.421 nan 8.360 nan 0.000 0.443 112 G N 2.140 111.032 108.800 0.153 0.000 2.725 112 G HA2 -0.224 3.768 3.960 0.054 0.000 0.220 112 G HA3 -0.224 3.768 3.960 0.054 0.000 0.220 112 G C -0.934 174.059 174.900 0.156 0.000 1.357 112 G CA -0.133 45.038 45.100 0.119 0.000 0.866 112 G HN 0.607 nan 8.290 nan 0.000 0.548 113 N N 0.933 119.685 118.700 0.086 0.000 2.519 113 N HA 0.476 5.248 4.740 0.054 0.000 0.286 113 N C -1.916 173.622 175.510 0.046 0.000 1.079 113 N CA -1.016 52.076 53.050 0.070 0.000 0.878 113 N CB 1.449 39.962 38.487 0.043 0.000 1.375 113 N HN 0.729 nan 8.380 nan 0.000 0.514 114 P HA -0.016 nan 4.420 nan 0.000 0.269 114 P C -1.039 176.318 177.300 0.094 0.000 1.209 114 P CA 0.017 63.152 63.100 0.059 0.000 0.776 114 P CB 0.647 32.367 31.700 0.034 0.000 0.876 115 Y N 3.066 123.335 120.300 -0.050 0.000 2.624 115 Y HA 0.317 4.901 4.550 0.057 0.000 0.354 115 Y C 0.243 176.085 175.900 -0.097 0.000 1.051 115 Y CA -0.304 57.755 58.100 -0.069 0.000 1.377 115 Y CB -0.289 38.121 38.460 -0.083 0.000 1.168 115 Y HN 0.264 nan 8.280 nan 0.000 0.525 116 V N 3.933 123.690 119.914 -0.261 0.000 3.141 116 V HA 0.764 4.917 4.120 0.054 0.000 0.312 116 V C -2.947 172.901 176.094 -0.409 0.000 1.157 116 V CA -3.395 58.734 62.300 -0.284 0.000 1.041 116 V CB 1.987 33.722 31.823 -0.147 0.000 1.071 116 V HN 0.441 nan 8.190 nan 0.000 0.441 117 P HA 0.320 nan 4.420 nan 0.000 0.271 117 P C 0.383 177.274 177.300 -0.680 0.000 1.216 117 P CA 0.229 62.889 63.100 -0.732 0.000 0.771 117 P CB 1.032 31.993 31.700 -1.232 0.000 0.864 118 V N -0.405 119.282 119.914 -0.378 0.000 3.398 118 V HA 0.390 4.542 4.120 0.054 0.000 0.298 118 V C -0.037 176.175 176.094 0.197 0.000 1.496 118 V CA 0.220 62.485 62.300 -0.059 0.000 1.044 118 V CB -0.862 30.952 31.823 -0.015 0.000 0.880 118 V HN 0.595 nan 8.190 nan 0.000 0.443 119 H N -0.273 118.822 119.070 0.041 0.000 3.086 119 H HA 0.576 5.165 4.556 0.055 0.000 0.353 119 H C -2.054 173.400 175.328 0.210 0.000 1.134 119 H CA -0.784 55.385 56.048 0.201 0.000 1.248 119 H CB 1.938 31.742 29.762 0.070 0.000 1.878 119 H HN 0.130 nan 8.280 nan 0.000 0.527 120 F N 4.653 124.299 119.950 -0.506 0.000 2.391 120 F HA 0.239 4.767 4.527 0.003 0.000 0.359 120 F C 0.435 175.764 175.800 -0.786 0.000 1.122 120 F CA -0.193 57.485 58.000 -0.537 0.000 1.120 120 F CB 1.067 39.499 39.000 -0.947 0.000 1.142 120 F HN 0.808 nan 8.300 nan 0.000 0.483 121 D N 3.571 123.491 120.400 -0.800 0.000 2.197 121 D HA 0.391 5.063 4.640 0.054 0.000 0.212 121 D C -0.286 175.810 176.300 -0.340 0.000 0.963 121 D CA 1.181 54.949 54.000 -0.386 0.000 0.864 121 D CB 0.435 41.163 40.800 -0.120 0.000 1.009 121 D HN 0.607 nan 8.370 nan 0.000 0.479 122 A N -1.072 121.383 122.820 -0.608 0.000 2.549 122 A HA 0.535 4.888 4.320 0.054 0.000 0.291 122 A C -1.374 176.026 177.584 -0.307 0.000 1.034 122 A CA -0.375 51.493 52.037 -0.281 0.000 0.655 122 A CB 0.735 19.663 19.000 -0.120 0.000 1.299 122 A HN 0.149 nan 8.150 nan 0.000 0.427 123 S N -0.134 115.572 115.700 0.009 0.000 2.503 123 S HA 0.873 5.376 4.470 0.054 0.000 0.301 123 S C -0.460 174.181 174.600 0.069 0.000 1.087 123 S CA -0.483 57.770 58.200 0.088 0.000 1.042 123 S CB 1.388 64.728 63.200 0.233 0.000 1.043 123 S HN 1.552 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.968 119.914 0.090 0.000 2.409 124 V HA 0.000 4.152 4.120 0.054 0.000 0.244 124 V CA 0.000 62.355 62.300 0.092 0.000 1.235 124 V CB 0.000 31.852 31.823 0.047 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556