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 1y94_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSSTSAA SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKDGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF 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 0.000 176.606 176.600 0.011 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.506 32.500 0.009 0.000 1.064 2 E N 2.097 122.304 120.200 0.011 0.000 2.653 2 E HA -0.042 4.318 4.350 0.017 0.000 0.264 2 E C -0.096 176.515 176.600 0.018 0.000 0.949 2 E CA 0.514 56.921 56.400 0.013 0.000 0.953 2 E CB 0.551 30.258 29.700 0.011 0.000 0.925 2 E HN 0.533 nan 8.360 nan 0.000 0.475 3 S N 3.125 118.838 115.700 0.021 0.000 2.592 3 S HA 0.328 4.808 4.470 0.017 0.000 0.271 3 S C 1.102 175.725 174.600 0.038 0.000 1.326 3 S CA -0.269 57.946 58.200 0.024 0.000 1.024 3 S CB 1.765 64.977 63.200 0.020 0.000 0.921 3 S HN 0.640 nan 8.310 nan 0.000 0.527 4 A N 2.728 125.571 122.820 0.039 0.000 1.908 4 A HA 0.052 4.382 4.320 0.017 0.000 0.218 4 A C 2.438 180.073 177.584 0.086 0.000 1.181 4 A CA 2.067 54.139 52.037 0.058 0.000 0.627 4 A CB -1.749 17.275 19.000 0.039 0.000 0.818 4 A HN 1.437 nan 8.150 nan 0.000 0.445 5 A N -0.258 122.597 122.820 0.057 0.000 1.883 5 A HA 0.101 4.431 4.320 0.017 0.000 0.217 5 A C 2.519 180.180 177.584 0.127 0.000 1.186 5 A CA 2.374 54.451 52.037 0.068 0.000 0.624 5 A CB -1.051 17.965 19.000 0.027 0.000 0.822 5 A HN 1.146 nan 8.150 nan 0.000 0.444 6 A N -0.458 122.414 122.820 0.085 0.000 1.930 6 A HA -0.120 4.210 4.320 0.017 0.000 0.217 6 A C 2.120 179.749 177.584 0.076 0.000 1.175 6 A CA 1.903 53.983 52.037 0.072 0.000 0.627 6 A CB -0.418 18.604 19.000 0.036 0.000 0.815 6 A HN 0.580 nan 8.150 nan 0.000 0.443 7 K N -1.296 119.153 120.400 0.082 0.000 2.057 7 K HA -0.168 4.162 4.320 0.017 0.000 0.207 7 K C 1.796 178.442 176.600 0.077 0.000 1.049 7 K CA 1.675 57.996 56.287 0.056 0.000 0.931 7 K CB -0.353 32.184 32.500 0.061 0.000 0.714 7 K HN 0.403 nan 8.250 nan 0.000 0.440 8 F N 2.203 122.176 119.950 0.037 0.000 2.134 8 F HA -0.157 4.380 4.527 0.017 0.000 0.299 8 F C 1.822 177.664 175.800 0.070 0.000 1.097 8 F CA 1.716 59.784 58.000 0.113 0.000 1.264 8 F CB -0.041 39.031 39.000 0.120 0.000 1.001 8 F HN 0.135 nan 8.300 nan 0.000 0.479 9 E N 0.043 120.358 120.200 0.192 0.000 2.077 9 E HA -0.280 4.080 4.350 0.017 0.000 0.193 9 E C 2.348 178.894 176.600 -0.089 0.000 0.989 9 E CA 1.354 57.790 56.400 0.060 0.000 0.800 9 E CB -0.316 29.453 29.700 0.115 0.000 0.746 9 E HN 0.427 nan 8.360 nan 0.000 0.452 10 R N 1.000 121.449 120.500 -0.084 0.000 2.073 10 R HA -0.169 4.182 4.340 0.017 0.000 0.234 10 R C 2.144 178.319 176.300 -0.208 0.000 1.134 10 R CA 1.639 57.670 56.100 -0.114 0.000 0.952 10 R CB 0.021 30.272 30.300 -0.081 0.000 0.850 10 R HN 0.187 nan 8.270 nan 0.000 0.433 11 Q N -1.318 118.281 119.800 -0.336 0.000 2.245 11 Q HA -0.079 4.271 4.340 0.017 0.000 0.201 11 Q C 0.854 176.388 176.000 -0.776 0.000 0.955 11 Q CA 0.859 56.313 55.803 -0.581 0.000 0.870 11 Q CB 0.387 28.653 28.738 -0.787 0.000 0.945 11 Q HN 0.610 nan 8.270 nan 0.000 0.461 12 H N -1.919 116.896 119.070 -0.425 0.000 3.233 12 H HA 0.280 4.847 4.556 0.017 0.000 0.263 12 H C 0.005 175.099 175.328 -0.391 0.000 1.168 12 H CA 0.012 55.756 56.048 -0.506 0.000 1.159 12 H CB 0.920 30.137 29.762 -0.909 0.000 1.593 12 H HN 0.082 nan 8.280 nan 0.000 0.580 13 M N 1.175 120.654 119.600 -0.202 0.000 2.294 13 M HA 0.235 4.725 4.480 0.017 0.000 0.335 13 M C -0.587 175.684 176.300 -0.049 0.000 1.079 13 M CA -0.288 54.965 55.300 -0.080 0.000 0.982 13 M CB 2.054 34.648 32.600 -0.010 0.000 1.651 13 M HN -0.035 nan 8.290 nan 0.000 0.437 14 D N 1.075 121.461 120.400 -0.024 0.000 2.846 14 D HA 0.194 4.844 4.640 0.017 0.000 0.279 14 D C 0.624 176.924 176.300 -0.001 0.000 1.222 14 D CA 0.024 54.014 54.000 -0.017 0.000 0.769 14 D CB 0.697 41.483 40.800 -0.023 0.000 1.299 14 D HN 0.553 nan 8.370 nan 0.000 0.537 15 S N -0.914 114.790 115.700 0.007 0.000 2.486 15 S HA 0.090 4.570 4.470 0.017 0.000 0.220 15 S C 0.798 175.405 174.600 0.011 0.000 1.011 15 S CA -0.099 58.109 58.200 0.013 0.000 0.921 15 S CB 0.216 63.430 63.200 0.023 0.000 0.785 15 S HN 0.073 nan 8.310 nan 0.000 0.517 16 S N 1.846 117.550 115.700 0.008 0.000 2.891 16 S HA 0.644 5.125 4.470 0.017 0.000 0.186 16 S C -0.665 173.941 174.600 0.009 0.000 1.401 16 S CA -0.404 57.801 58.200 0.008 0.000 1.035 16 S CB 0.356 63.559 63.200 0.006 0.000 1.293 16 S HN 0.475 nan 8.310 nan 0.000 0.493 17 T N 1.114 115.675 114.554 0.010 0.000 3.230 17 T HA 0.053 4.413 4.350 0.017 0.000 0.390 17 T C 0.145 174.853 174.700 0.013 0.000 1.761 17 T CA -0.807 61.301 62.100 0.014 0.000 1.129 17 T CB 0.991 69.865 68.868 0.010 0.000 1.583 17 T HN 0.280 nan 8.240 nan 0.000 0.480 18 S N 1.989 117.700 115.700 0.018 0.000 3.048 18 S HA 0.451 4.931 4.470 0.017 0.000 0.254 18 S C 1.765 176.374 174.600 0.014 0.000 1.084 18 S CA 0.434 58.644 58.200 0.017 0.000 1.195 18 S CB -1.014 62.199 63.200 0.021 0.000 0.870 18 S HN 1.442 nan 8.310 nan 0.000 0.483 19 A N 2.199 125.025 122.820 0.010 0.000 5.031 19 A HA -0.335 3.995 4.320 0.017 0.000 0.368 19 A C 1.960 179.547 177.584 0.005 0.000 1.508 19 A CA 2.087 54.126 52.037 0.004 0.000 0.731 19 A CB -2.006 16.995 19.000 0.002 0.000 1.511 19 A HN 1.787 nan 8.150 nan 0.000 0.424 20 A N -0.613 122.210 122.820 0.004 0.000 2.291 20 A HA 0.517 4.847 4.320 0.017 0.000 0.220 20 A C 1.097 178.687 177.584 0.011 0.000 1.262 20 A CA 1.480 53.520 52.037 0.005 0.000 0.867 20 A CB -0.794 18.206 19.000 -0.000 0.000 0.888 20 A HN 1.718 nan 8.150 nan 0.000 0.487 21 S N -1.174 114.535 115.700 0.016 0.000 2.603 21 S HA 0.242 4.722 4.470 0.017 0.000 0.268 21 S C 1.413 176.033 174.600 0.033 0.000 1.317 21 S CA 0.281 58.492 58.200 0.019 0.000 1.012 21 S CB 1.201 64.413 63.200 0.020 0.000 0.926 21 S HN 0.358 nan 8.310 nan 0.000 0.539 22 S N 2.040 117.755 115.700 0.025 0.000 2.447 22 S HA -0.046 4.434 4.470 0.017 0.000 0.233 22 S C 1.856 176.495 174.600 0.065 0.000 1.006 22 S CA 1.354 59.572 58.200 0.031 0.000 0.957 22 S CB -0.507 62.687 63.200 -0.010 0.000 0.773 22 S HN 0.746 nan 8.310 nan 0.000 0.507 23 S N 1.594 117.327 115.700 0.054 0.000 2.469 23 S HA -0.009 4.471 4.470 0.017 0.000 0.238 23 S C 1.495 176.149 174.600 0.091 0.000 0.998 23 S CA 0.817 59.057 58.200 0.068 0.000 0.957 23 S CB -0.346 62.883 63.200 0.048 0.000 0.764 23 S HN 0.551 nan 8.310 nan 0.000 0.514 24 N N 0.190 118.941 118.700 0.085 0.000 2.353 24 N HA 0.087 4.837 4.740 0.017 0.000 0.185 24 N C 1.080 176.635 175.510 0.075 0.000 1.098 24 N CA -0.111 52.983 53.050 0.074 0.000 0.872 24 N CB -0.242 38.269 38.487 0.041 0.000 0.970 24 N HN 0.421 nan 8.380 nan 0.000 0.467 25 Y N 0.549 120.840 120.300 -0.016 0.000 2.040 25 Y HA -0.398 4.163 4.550 0.017 0.000 0.275 25 Y C 2.207 178.068 175.900 -0.065 0.000 1.171 25 Y CA 1.986 60.055 58.100 -0.053 0.000 1.123 25 Y CB -0.747 37.681 38.460 -0.054 0.000 0.963 25 Y HN 0.139 nan 8.280 nan 0.000 0.493 26 c N 0.923 119.539 118.600 0.026 0.000 2.413 26 c HA -0.204 4.376 4.570 0.017 0.000 0.276 26 c C 2.568 176.577 174.090 -0.136 0.000 1.248 26 c CA 1.365 57.656 56.329 -0.065 0.000 1.742 26 c CB -1.421 41.178 42.510 0.149 0.000 2.017 26 c HN 0.660 nan 8.230 nan 0.000 0.481 27 N N 0.998 119.713 118.700 0.026 0.000 2.120 27 N HA -0.068 4.682 4.740 0.017 0.000 0.188 27 N C 1.619 177.107 175.510 -0.037 0.000 1.024 27 N CA 1.261 54.367 53.050 0.093 0.000 0.852 27 N CB -0.489 38.066 38.487 0.114 0.000 1.003 27 N HN 0.514 nan 8.380 nan 0.000 0.424 28 L N 0.024 121.174 121.223 -0.122 0.000 2.109 28 L HA -0.008 4.342 4.340 0.017 0.000 0.207 28 L C 2.323 179.040 176.870 -0.255 0.000 1.086 28 L CA 0.662 55.405 54.840 -0.162 0.000 0.760 28 L CB -0.248 41.713 42.059 -0.163 0.000 0.910 28 L HN 0.104 nan 8.230 nan 0.000 0.437 29 M N -0.934 118.396 119.600 -0.450 0.000 2.156 29 M HA -0.122 4.368 4.480 0.017 0.000 0.264 29 M C 2.363 178.519 176.300 -0.238 0.000 1.067 29 M CA 1.591 56.563 55.300 -0.548 0.000 1.131 29 M CB -0.615 31.260 32.600 -1.209 0.000 1.368 29 M HN 0.224 nan 8.290 nan 0.000 0.416 30 M N -0.859 118.623 119.600 -0.196 0.000 2.213 30 M HA -0.206 4.284 4.480 0.017 0.000 0.263 30 M C 2.557 178.823 176.300 -0.058 0.000 1.062 30 M CA 1.242 56.452 55.300 -0.149 0.000 1.105 30 M CB -1.801 30.473 32.600 -0.542 0.000 1.385 30 M HN 0.478 nan 8.290 nan 0.000 0.417 31 C N -0.358 118.909 119.300 -0.054 0.000 2.476 31 C HA -0.137 4.333 4.460 0.017 0.000 0.278 31 C C 3.240 178.214 174.990 -0.028 0.000 1.274 31 C CA 1.163 60.175 59.018 -0.010 0.000 1.713 31 C CB -1.171 26.563 27.740 -0.009 0.000 2.039 31 C HN 0.726 nan 8.230 nan 0.000 0.484 32 C N 1.877 121.135 119.300 -0.069 0.000 2.425 32 C HA 0.055 4.526 4.460 0.017 0.000 0.277 32 C C 2.522 177.490 174.990 -0.036 0.000 1.280 32 C CA 0.859 59.838 59.018 -0.065 0.000 1.744 32 C CB -1.476 26.198 27.740 -0.109 0.000 1.989 32 C HN 0.635 nan 8.230 nan 0.000 0.491 33 R N 0.663 121.151 120.500 -0.019 0.000 2.363 33 R HA 0.094 4.445 4.340 0.017 0.000 0.236 33 R C 0.367 176.684 176.300 0.028 0.000 0.966 33 R CA 0.129 56.246 56.100 0.028 0.000 1.100 33 R CB -0.771 29.598 30.300 0.115 0.000 1.125 33 R HN 0.587 nan 8.270 nan 0.000 0.514 34 K N -0.327 120.084 120.400 0.017 0.000 3.419 34 K HA -0.187 4.143 4.320 0.017 0.000 0.272 34 K C 0.344 176.961 176.600 0.028 0.000 0.973 34 K CA 0.787 57.089 56.287 0.025 0.000 0.749 34 K CB -1.807 30.706 32.500 0.022 0.000 1.403 34 K HN 0.225 nan 8.250 nan 0.000 0.456 35 M N -0.135 119.482 119.600 0.029 0.000 2.496 35 M HA 0.043 4.534 4.480 0.017 0.000 0.330 35 M C 0.258 176.603 176.300 0.075 0.000 1.133 35 M CA 0.286 55.601 55.300 0.024 0.000 0.964 35 M CB 0.706 33.293 32.600 -0.022 0.000 1.401 35 M HN 0.329 nan 8.290 nan 0.000 0.520 36 T N -2.523 112.093 114.554 0.105 0.000 3.584 36 T HA 0.359 4.719 4.350 0.017 0.000 0.259 36 T C -0.281 174.546 174.700 0.212 0.000 1.009 36 T CA -0.569 61.642 62.100 0.184 0.000 1.103 36 T CB 0.104 69.106 68.868 0.223 0.000 1.099 36 T HN 0.211 nan 8.240 nan 0.000 0.539 37 Q N 0.575 120.451 119.800 0.126 0.000 2.341 37 Q HA 0.550 4.900 4.340 0.017 0.000 0.268 37 Q C 0.933 176.939 176.000 0.010 0.000 1.013 37 Q CA -0.576 55.308 55.803 0.135 0.000 0.798 37 Q CB 1.651 30.437 28.738 0.081 0.000 1.253 37 Q HN 0.612 nan 8.270 nan 0.000 0.457 38 G N 2.184 110.981 108.800 -0.006 0.000 2.267 38 G HA2 -0.280 3.691 3.960 0.017 0.000 0.257 38 G HA3 -0.280 3.691 3.960 0.017 0.000 0.257 38 G C 0.166 174.490 174.900 -0.959 0.000 0.998 38 G CA 0.740 45.647 45.100 -0.322 0.000 0.620 38 G HN 0.494 nan 8.290 nan 0.000 0.529 39 K N -0.296 119.580 120.400 -0.873 0.000 2.622 39 K HA 0.393 4.723 4.320 0.017 0.000 0.273 39 K C -1.138 175.332 176.600 -0.215 0.000 0.957 39 K CA -0.041 55.844 56.287 -0.670 0.000 0.861 39 K CB 0.378 32.679 32.500 -0.333 0.000 1.405 39 K HN 0.364 nan 8.250 nan 0.000 0.406 40 c N 3.133 121.705 118.600 -0.047 0.000 2.394 40 c HA 0.352 4.932 4.570 0.017 0.000 0.362 40 c C 0.528 174.682 174.090 0.107 0.000 1.268 40 c CA -0.620 55.784 56.329 0.126 0.000 1.828 40 c CB -0.150 42.438 42.510 0.130 0.000 2.442 40 c HN 0.694 nan 8.230 nan 0.000 0.549 41 K N 5.812 126.304 120.400 0.152 0.000 2.402 41 K HA 0.057 4.387 4.320 0.017 0.000 0.285 41 K C -0.980 175.738 176.600 0.197 0.000 1.054 41 K CA -0.788 55.565 56.287 0.110 0.000 1.001 41 K CB 0.810 33.345 32.500 0.058 0.000 0.946 41 K HN 0.466 nan 8.250 nan 0.000 0.473 42 P HA -0.146 nan 4.420 nan 0.000 0.215 42 P C -0.151 177.246 177.300 0.162 0.000 1.153 42 P CA 0.932 64.100 63.100 0.112 0.000 0.853 42 P CB 0.225 31.954 31.700 0.048 0.000 0.788 43 V N -0.495 119.483 119.914 0.106 0.000 2.760 43 V HA 0.532 4.662 4.120 0.017 0.000 0.309 43 V C -0.712 175.359 176.094 -0.038 0.000 1.077 43 V CA -0.651 61.687 62.300 0.063 0.000 0.910 43 V CB 1.790 33.636 31.823 0.037 0.000 1.008 43 V HN 0.043 nan 8.190 nan 0.000 0.424 44 N N 0.895 119.519 118.700 -0.126 0.000 2.446 44 N HA 0.604 5.354 4.740 0.017 0.000 0.272 44 N C -1.279 173.946 175.510 -0.475 0.000 1.127 44 N CA -0.260 52.589 53.050 -0.334 0.000 0.896 44 N CB 2.462 40.691 38.487 -0.430 0.000 1.658 44 N HN 0.679 nan 8.380 nan 0.000 0.483 45 T N 2.241 116.366 114.554 -0.716 0.000 2.829 45 T HA 0.560 4.920 4.350 0.017 0.000 0.280 45 T C -1.068 173.079 174.700 -0.921 0.000 0.999 45 T CA -0.174 61.447 62.100 -0.799 0.000 0.983 45 T CB 0.313 68.454 68.868 -1.211 0.000 0.968 45 T HN 0.247 nan 8.240 nan 0.000 0.446 46 F N 1.469 121.194 119.950 -0.375 0.000 2.469 46 F HA 0.590 5.127 4.527 0.016 0.000 0.332 46 F C -0.024 175.489 175.800 -0.478 0.000 1.103 46 F CA -1.029 56.778 58.000 -0.322 0.000 0.979 46 F CB 1.545 40.477 39.000 -0.113 0.000 1.137 46 F HN 0.180 nan 8.300 nan 0.000 0.463 47 V N 3.578 123.378 119.914 -0.191 0.000 2.435 47 V HA 0.220 4.350 4.120 0.017 0.000 0.290 47 V C 0.376 176.325 176.094 -0.242 0.000 1.030 47 V CA -0.623 61.549 62.300 -0.213 0.000 0.881 47 V CB 1.222 33.045 31.823 0.000 0.000 0.983 47 V HN 0.763 nan 8.190 nan 0.000 0.445 48 H N 1.076 120.179 119.070 0.054 0.000 2.575 48 H HA 0.257 4.822 4.556 0.016 0.000 0.267 48 H C 0.756 176.097 175.328 0.022 0.000 0.966 48 H CA -0.137 55.926 56.048 0.025 0.000 1.165 48 H CB 0.594 30.345 29.762 -0.019 0.000 1.433 48 H HN 0.584 nan 8.280 nan 0.000 0.544 49 E N 1.417 121.677 120.200 0.099 0.000 2.421 49 E HA 0.054 4.414 4.350 0.017 0.000 0.253 49 E C 0.773 177.410 176.600 0.061 0.000 1.277 49 E CA -0.160 56.283 56.400 0.071 0.000 0.968 49 E CB 0.644 30.377 29.700 0.055 0.000 1.040 49 E HN 0.247 nan 8.360 nan 0.000 0.512 50 S N -0.019 115.709 115.700 0.046 0.000 2.585 50 S HA 0.030 4.511 4.470 0.017 0.000 0.273 50 S C 1.149 175.770 174.600 0.036 0.000 1.339 50 S CA -0.671 57.552 58.200 0.038 0.000 1.028 50 S CB 0.662 63.879 63.200 0.028 0.000 0.906 50 S HN 0.457 nan 8.310 nan 0.000 0.528 51 L N 2.619 123.861 121.223 0.033 0.000 2.042 51 L HA -0.014 4.336 4.340 0.017 0.000 0.210 51 L C 2.627 179.509 176.870 0.020 0.000 1.076 51 L CA 2.512 57.369 54.840 0.029 0.000 0.749 51 L CB -1.729 40.346 42.059 0.026 0.000 0.893 51 L HN 0.970 nan 8.230 nan 0.000 0.432 52 A N -0.804 122.025 122.820 0.016 0.000 1.883 52 A HA -0.265 4.065 4.320 0.017 0.000 0.217 52 A C 2.045 179.634 177.584 0.009 0.000 1.186 52 A CA 2.057 54.100 52.037 0.009 0.000 0.624 52 A CB -1.002 18.003 19.000 0.008 0.000 0.822 52 A HN 0.531 nan 8.150 nan 0.000 0.444 53 D N -0.443 119.967 120.400 0.016 0.000 2.123 53 D HA -0.109 4.542 4.640 0.017 0.000 0.196 53 D C 2.067 178.379 176.300 0.020 0.000 0.992 53 D CA 1.517 55.528 54.000 0.019 0.000 0.833 53 D CB -0.389 40.427 40.800 0.026 0.000 0.954 53 D HN 0.227 nan 8.370 nan 0.000 0.455 54 V N 0.541 120.470 119.914 0.026 0.000 2.358 54 V HA -0.215 3.915 4.120 0.017 0.000 0.246 54 V C 2.278 178.376 176.094 0.007 0.000 1.047 54 V CA 1.473 63.790 62.300 0.029 0.000 1.035 54 V CB -0.382 31.468 31.823 0.046 0.000 0.658 54 V HN 0.119 nan 8.190 nan 0.000 0.452 55 K N 0.601 121.001 120.400 -0.001 0.000 2.063 55 K HA -0.128 4.202 4.320 0.017 0.000 0.208 55 K C 2.199 178.772 176.600 -0.046 0.000 1.048 55 K CA 1.530 57.803 56.287 -0.023 0.000 0.928 55 K CB -0.515 31.974 32.500 -0.017 0.000 0.713 55 K HN 0.470 nan 8.250 nan 0.000 0.442 56 A N 0.677 123.480 122.820 -0.028 0.000 2.178 56 A HA -0.102 4.229 4.320 0.017 0.000 0.218 56 A C 2.112 179.670 177.584 -0.043 0.000 1.157 56 A CA 1.133 53.150 52.037 -0.034 0.000 0.689 56 A CB -0.496 18.497 19.000 -0.011 0.000 0.787 56 A HN 0.093 nan 8.150 nan 0.000 0.465 57 V N -1.182 118.711 119.914 -0.036 0.000 2.626 57 V HA -0.280 3.850 4.120 0.017 0.000 0.252 57 V C 2.352 178.381 176.094 -0.108 0.000 1.067 57 V CA 1.728 64.015 62.300 -0.021 0.000 1.081 57 V CB -1.116 30.711 31.823 0.007 0.000 0.686 57 V HN 0.708 nan 8.190 nan 0.000 0.468 58 c N 0.937 119.395 118.600 -0.237 0.000 2.413 58 c HA -0.055 4.526 4.570 0.017 0.000 0.292 58 c C 2.204 175.873 174.090 -0.701 0.000 1.435 58 c CA 1.223 57.195 56.329 -0.596 0.000 1.791 58 c CB -1.526 40.750 42.510 -0.391 0.000 1.784 58 c HN 0.714 nan 8.230 nan 0.000 0.548 59 S N -1.472 114.060 115.700 -0.280 0.000 2.661 59 S HA 0.371 4.851 4.470 0.017 0.000 0.245 59 S C -0.129 174.477 174.600 0.010 0.000 1.117 59 S CA -0.529 57.594 58.200 -0.127 0.000 1.091 59 S CB 0.043 63.194 63.200 -0.082 0.000 0.887 59 S HN 0.690 nan 8.310 nan 0.000 0.491 60 Q N 1.157 121.014 119.800 0.095 0.000 3.087 60 Q HA 0.444 4.795 4.340 0.017 0.000 0.202 60 Q C -0.657 175.456 176.000 0.188 0.000 1.163 60 Q CA -0.991 54.884 55.803 0.120 0.000 0.389 60 Q CB 0.455 29.243 28.738 0.084 0.000 5.541 60 Q HN 0.349 nan 8.270 nan 0.000 0.301 61 K N 1.979 122.451 120.400 0.120 0.000 2.349 61 K HA 0.078 4.408 4.320 0.017 0.000 0.288 61 K C -0.717 175.858 176.600 -0.042 0.000 1.058 61 K CA -0.090 56.223 56.287 0.042 0.000 0.953 61 K CB 0.497 32.986 32.500 -0.017 0.000 0.997 61 K HN 0.119 nan 8.250 nan 0.000 0.477 62 K N 3.155 123.457 120.400 -0.163 0.000 2.350 62 K HA 0.151 4.481 4.320 0.017 0.000 0.279 62 K C -0.221 176.216 176.600 -0.272 0.000 1.027 62 K CA -0.191 55.827 56.287 -0.448 0.000 0.969 62 K CB 1.141 33.423 32.500 -0.363 0.000 0.954 62 K HN 0.541 nan 8.250 nan 0.000 0.474 63 V N -0.931 118.805 119.914 -0.297 0.000 3.188 63 V HA 0.498 4.628 4.120 0.017 0.000 0.305 63 V C -0.166 175.826 176.094 -0.171 0.000 1.232 63 V CA -1.019 61.175 62.300 -0.178 0.000 1.043 63 V CB 1.782 33.527 31.823 -0.131 0.000 1.068 63 V HN 0.656 nan 8.190 nan 0.000 0.439 64 T N 0.834 115.321 114.554 -0.113 0.000 2.904 64 T HA 0.430 4.790 4.350 0.017 0.000 0.290 64 T C 0.135 174.792 174.700 -0.071 0.000 1.018 64 T CA -0.068 61.977 62.100 -0.091 0.000 1.075 64 T CB 0.941 69.771 68.868 -0.064 0.000 0.986 64 T HN 0.984 nan 8.240 nan 0.000 0.523 65 c N 2.379 120.947 118.600 -0.053 0.000 2.595 65 c HA 0.209 4.789 4.570 0.017 0.000 0.384 65 c C 2.272 176.354 174.090 -0.014 0.000 1.289 65 c CA -0.724 55.591 56.329 -0.024 0.000 2.372 65 c CB 0.223 42.724 42.510 -0.015 0.000 2.593 65 c HN 0.888 nan 8.230 nan 0.000 0.639 66 K N 1.276 121.681 120.400 0.009 0.000 2.147 66 K HA -0.128 4.202 4.320 0.017 0.000 0.205 66 K C 1.076 177.677 176.600 0.002 0.000 1.049 66 K CA 1.552 57.846 56.287 0.011 0.000 0.936 66 K CB -0.247 32.275 32.500 0.035 0.000 0.722 66 K HN 0.805 nan 8.250 nan 0.000 0.446 67 D N -0.719 119.678 120.400 -0.005 0.000 2.325 67 D HA 0.035 4.685 4.640 0.017 0.000 0.234 67 D C 1.057 177.342 176.300 -0.025 0.000 1.122 67 D CA 0.630 54.618 54.000 -0.020 0.000 0.850 67 D CB 0.068 40.843 40.800 -0.041 0.000 0.921 67 D HN 0.270 nan 8.370 nan 0.000 0.513 68 G N -0.124 108.662 108.800 -0.024 0.000 2.205 68 G HA2 -0.340 3.630 3.960 0.017 0.000 0.261 68 G HA3 -0.340 3.630 3.960 0.017 0.000 0.261 68 G C 0.267 175.148 174.900 -0.032 0.000 0.980 68 G CA 0.243 45.327 45.100 -0.027 0.000 0.632 68 G HN 0.490 nan 8.290 nan 0.000 0.533 69 Q N 0.035 119.814 119.800 -0.035 0.000 2.454 69 Q HA 0.428 4.778 4.340 0.017 0.000 0.247 69 Q C 1.711 177.688 176.000 -0.039 0.000 1.028 69 Q CA 0.787 56.569 55.803 -0.034 0.000 0.910 69 Q CB 0.563 29.277 28.738 -0.038 0.000 1.276 69 Q HN 0.492 nan 8.270 nan 0.000 0.489 70 T N -2.841 111.691 114.554 -0.036 0.000 3.069 70 T HA -0.010 4.350 4.350 0.017 0.000 0.252 70 T C 0.648 175.308 174.700 -0.067 0.000 1.053 70 T CA -0.120 61.946 62.100 -0.056 0.000 0.964 70 T CB -0.015 68.826 68.868 -0.045 0.000 1.005 70 T HN 0.587 nan 8.240 nan 0.000 0.532 71 N N 0.974 119.668 118.700 -0.010 0.000 2.466 71 N HA 0.142 4.892 4.740 0.017 0.000 0.251 71 N C -0.582 174.997 175.510 0.115 0.000 1.164 71 N CA -0.476 52.623 53.050 0.081 0.000 0.888 71 N CB -1.040 37.521 38.487 0.123 0.000 1.177 71 N HN 0.290 nan 8.380 nan 0.000 0.498 72 c N 0.724 119.261 118.600 -0.105 0.000 2.366 72 c HA 0.580 5.160 4.570 0.017 0.000 0.345 72 c C -0.667 173.194 174.090 -0.383 0.000 1.209 72 c CA -0.399 55.885 56.329 -0.075 0.000 2.050 72 c CB -0.366 42.102 42.510 -0.070 0.000 2.359 72 c HN 0.449 nan 8.230 nan 0.000 0.527 73 Y N 0.834 121.105 120.300 -0.048 0.000 2.492 73 Y HA 0.525 5.085 4.550 0.017 0.000 0.346 73 Y C -0.068 175.791 175.900 -0.068 0.000 0.997 73 Y CA -0.590 57.481 58.100 -0.049 0.000 1.025 73 Y CB 1.234 39.672 38.460 -0.036 0.000 1.263 73 Y HN 0.613 nan 8.280 nan 0.000 0.454 74 Q N 1.720 121.557 119.800 0.061 0.000 2.316 74 Q HA 0.555 4.906 4.340 0.017 0.000 0.264 74 Q C -0.770 175.258 176.000 0.047 0.000 0.987 74 Q CA -0.901 54.909 55.803 0.011 0.000 0.852 74 Q CB 1.378 30.086 28.738 -0.050 0.000 1.287 74 Q HN 0.790 nan 8.270 nan 0.000 0.448 75 S N 2.480 118.222 115.700 0.070 0.000 2.549 75 S HA 0.077 4.557 4.470 0.017 0.000 0.283 75 S C 0.557 175.244 174.600 0.145 0.000 1.320 75 S CA -0.181 58.083 58.200 0.107 0.000 1.058 75 S CB 1.050 64.323 63.200 0.120 0.000 0.882 75 S HN 0.816 nan 8.310 nan 0.000 0.498 76 K N 2.250 122.714 120.400 0.107 0.000 2.147 76 K HA 0.010 4.340 4.320 0.017 0.000 0.205 76 K C 0.425 177.155 176.600 0.217 0.000 1.049 76 K CA 0.952 57.295 56.287 0.094 0.000 0.936 76 K CB -0.295 32.242 32.500 0.062 0.000 0.722 76 K HN 0.495 nan 8.250 nan 0.000 0.446 77 S N 0.571 116.402 115.700 0.218 0.000 2.648 77 S HA 0.306 4.787 4.470 0.017 0.000 0.305 77 S C -0.302 174.305 174.600 0.012 0.000 1.094 77 S CA -0.825 57.471 58.200 0.160 0.000 0.983 77 S CB 1.623 64.863 63.200 0.066 0.000 1.101 77 S HN 0.391 nan 8.310 nan 0.000 0.514 78 T N -0.300 114.097 114.554 -0.262 0.000 2.813 78 T HA 0.591 4.951 4.350 0.017 0.000 0.297 78 T C -0.219 174.414 174.700 -0.112 0.000 1.036 78 T CA -0.450 61.425 62.100 -0.375 0.000 1.044 78 T CB -0.068 68.598 68.868 -0.336 0.000 0.993 78 T HN 0.526 nan 8.240 nan 0.000 0.535 79 M N 1.008 120.571 119.600 -0.061 0.000 2.446 79 M HA 0.373 4.863 4.480 0.017 0.000 0.294 79 M C -0.355 175.957 176.300 0.021 0.000 1.158 79 M CA -0.849 54.454 55.300 0.005 0.000 0.899 79 M CB 2.888 35.513 32.600 0.042 0.000 1.687 79 M HN 0.594 nan 8.290 nan 0.000 0.455 80 R N 3.388 123.917 120.500 0.047 0.000 2.370 80 R HA 0.549 4.899 4.340 0.017 0.000 0.309 80 R C -0.486 175.883 176.300 0.115 0.000 1.059 80 R CA 0.128 56.281 56.100 0.089 0.000 0.981 80 R CB -0.295 30.070 30.300 0.107 0.000 0.972 80 R HN 0.686 nan 8.270 nan 0.000 0.437 81 I N -2.131 118.492 120.570 0.087 0.000 3.174 81 I HA 0.587 4.767 4.170 0.017 0.000 0.313 81 I C -0.835 175.306 176.117 0.041 0.000 1.155 81 I CA -0.999 60.279 61.300 -0.036 0.000 0.977 81 I CB 2.892 40.873 38.000 -0.031 0.000 1.248 81 I HN 0.226 nan 8.210 nan 0.000 0.453 82 T N 1.306 115.860 114.554 0.000 0.000 2.848 82 T HA 0.352 4.712 4.350 0.017 0.000 0.285 82 T C -1.261 173.487 174.700 0.080 0.000 0.995 82 T CA -0.202 61.971 62.100 0.122 0.000 0.970 82 T CB 1.440 70.463 68.868 0.258 0.000 0.976 82 T HN 0.572 nan 8.240 nan 0.000 0.441 83 D N 1.465 121.908 120.400 0.071 0.000 2.274 83 D HA 0.460 5.110 4.640 0.017 0.000 0.239 83 D C -0.732 175.628 176.300 0.101 0.000 1.104 83 D CA -0.083 53.938 54.000 0.035 0.000 0.840 83 D CB 0.562 41.384 40.800 0.037 0.000 1.100 83 D HN 0.481 nan 8.370 nan 0.000 0.477 84 c N 3.845 122.489 118.600 0.074 0.000 2.298 84 c HA 0.584 5.164 4.570 0.017 0.000 0.323 84 c C 0.189 174.397 174.090 0.196 0.000 1.284 84 c CA -0.762 55.649 56.329 0.137 0.000 1.577 84 c CB 0.076 42.603 42.510 0.029 0.000 2.249 84 c HN 0.515 nan 8.230 nan 0.000 0.497 85 R N 2.022 122.695 120.500 0.288 0.000 2.476 85 R HA 0.294 4.644 4.340 0.017 0.000 0.305 85 R C -0.300 176.110 176.300 0.183 0.000 0.965 85 R CA -0.314 55.924 56.100 0.230 0.000 0.867 85 R CB 1.011 31.381 30.300 0.117 0.000 1.176 85 R HN 0.887 nan 8.270 nan 0.000 0.447 86 E N 2.470 122.699 120.200 0.048 0.000 2.529 86 E HA -0.051 4.309 4.350 0.017 0.000 0.259 86 E C -0.406 176.111 176.600 -0.138 0.000 0.966 86 E CA 0.306 56.526 56.400 -0.299 0.000 0.937 86 E CB 0.661 30.209 29.700 -0.254 0.000 0.923 86 E HN 0.573 nan 8.360 nan 0.000 0.468 87 T N 1.267 115.725 114.554 -0.160 0.000 2.874 87 T HA 0.327 4.687 4.350 0.017 0.000 0.281 87 T C 1.385 176.047 174.700 -0.064 0.000 0.994 87 T CA -0.430 61.627 62.100 -0.071 0.000 1.015 87 T CB 1.600 70.439 68.868 -0.048 0.000 1.028 87 T HN 0.513 nan 8.240 nan 0.000 0.523 88 G N 0.715 109.495 108.800 -0.033 0.000 2.469 88 G HA2 -0.216 3.754 3.960 0.017 0.000 0.220 88 G HA3 -0.216 3.754 3.960 0.017 0.000 0.220 88 G C 1.391 176.274 174.900 -0.029 0.000 1.136 88 G CA 0.893 45.978 45.100 -0.025 0.000 0.759 88 G HN 1.016 nan 8.290 nan 0.000 0.562 89 S N -0.624 115.057 115.700 -0.032 0.000 2.679 89 S HA 0.420 4.900 4.470 0.017 0.000 0.233 89 S C 0.659 175.234 174.600 -0.041 0.000 0.951 89 S CA 0.135 58.318 58.200 -0.029 0.000 0.973 89 S CB 0.290 63.478 63.200 -0.019 0.000 0.778 89 S HN 0.217 nan 8.310 nan 0.000 0.477 90 S N 1.688 117.349 115.700 -0.064 0.000 2.525 90 S HA 0.606 5.086 4.470 0.017 0.000 0.278 90 S C -0.639 173.936 174.600 -0.042 0.000 1.234 90 S CA -0.500 57.651 58.200 -0.083 0.000 1.058 90 S CB 0.668 63.762 63.200 -0.175 0.000 0.983 90 S HN 0.278 nan 8.310 nan 0.000 0.495 91 K N 3.989 124.378 120.400 -0.018 0.000 2.652 91 K HA 0.191 4.522 4.320 0.017 0.000 0.249 91 K C -1.501 175.126 176.600 0.045 0.000 0.986 91 K CA -0.748 55.551 56.287 0.019 0.000 0.867 91 K CB 0.537 33.040 32.500 0.005 0.000 1.201 91 K HN 0.766 nan 8.250 nan 0.000 0.450 92 Y N 6.137 126.423 120.300 -0.024 0.000 2.903 92 Y HA 0.030 4.590 4.550 0.017 0.000 0.338 92 Y C -1.325 174.573 175.900 -0.003 0.000 1.265 92 Y CA -0.485 57.610 58.100 -0.008 0.000 1.532 92 Y CB 0.781 39.241 38.460 -0.000 0.000 1.293 92 Y HN 0.463 nan 8.280 nan 0.000 0.609 93 P HA 0.109 nan 4.420 nan 0.000 0.254 93 P C -1.212 175.922 177.300 -0.276 0.000 1.494 93 P CA 0.255 62.810 63.100 -0.909 0.000 0.961 93 P CB -0.173 30.943 31.700 -0.973 0.000 1.493 94 N N -0.102 118.515 118.700 -0.138 0.000 3.114 94 N HA 0.148 4.898 4.740 0.017 0.000 0.289 94 N C -0.498 175.002 175.510 -0.017 0.000 1.519 94 N CA -0.324 52.691 53.050 -0.058 0.000 1.026 94 N CB -0.120 38.333 38.487 -0.055 0.000 1.306 94 N HN 0.086 nan 8.380 nan 0.000 0.495 95 c N 1.474 120.093 118.600 0.032 0.000 2.633 95 c HA 0.508 5.089 4.570 0.017 0.000 0.415 95 c C 1.051 175.127 174.090 -0.025 0.000 1.393 95 c CA -0.746 55.591 56.329 0.013 0.000 1.700 95 c CB -1.526 41.097 42.510 0.188 0.000 2.541 95 c HN 0.567 nan 8.230 nan 0.000 0.603 96 A N 3.675 126.367 122.820 -0.214 0.000 2.356 96 A HA 0.828 5.159 4.320 0.017 0.000 0.310 96 A C -1.229 176.144 177.584 -0.351 0.000 1.075 96 A CA -0.380 51.576 52.037 -0.134 0.000 0.746 96 A CB 0.696 19.650 19.000 -0.078 0.000 1.221 96 A HN 0.807 nan 8.150 nan 0.000 0.443 97 Y N 0.452 120.774 120.300 0.036 0.000 2.570 97 Y HA 0.587 5.147 4.550 0.015 0.000 0.345 97 Y C 0.248 176.178 175.900 0.051 0.000 1.014 97 Y CA -0.700 57.427 58.100 0.046 0.000 1.063 97 Y CB 2.208 40.704 38.460 0.060 0.000 1.272 97 Y HN 0.690 nan 8.280 nan 0.000 0.477 98 K N 0.857 121.389 120.400 0.221 0.000 2.185 98 K HA 0.508 4.839 4.320 0.017 0.000 0.269 98 K C -1.204 175.501 176.600 0.175 0.000 0.987 98 K CA -0.369 56.008 56.287 0.150 0.000 0.865 98 K CB 0.992 33.551 32.500 0.099 0.000 1.090 98 K HN 0.690 nan 8.250 nan 0.000 0.450 99 T N 3.021 117.666 114.554 0.151 0.000 2.767 99 T HA 0.305 4.666 4.350 0.017 0.000 0.284 99 T C -0.985 173.777 174.700 0.104 0.000 0.973 99 T CA -0.420 61.776 62.100 0.160 0.000 0.996 99 T CB 1.342 70.319 68.868 0.182 0.000 0.927 99 T HN 0.577 nan 8.240 nan 0.000 0.456 100 T N 4.055 118.666 114.554 0.095 0.000 2.949 100 T HA 0.332 4.692 4.350 0.017 0.000 0.300 100 T C -0.426 174.303 174.700 0.048 0.000 0.988 100 T CA -0.746 61.389 62.100 0.059 0.000 0.993 100 T CB 1.435 70.337 68.868 0.056 0.000 0.984 100 T HN 0.452 nan 8.240 nan 0.000 0.442 101 Q N 2.107 121.921 119.800 0.022 0.000 2.256 101 Q HA 0.677 5.027 4.340 0.017 0.000 0.254 101 Q C -0.083 175.928 176.000 0.018 0.000 0.916 101 Q CA -0.582 55.229 55.803 0.014 0.000 0.932 101 Q CB 1.411 30.131 28.738 -0.030 0.000 1.207 101 Q HN 0.664 nan 8.270 nan 0.000 0.426 102 V N -0.901 119.030 119.914 0.029 0.000 3.206 102 V HA 0.590 4.720 4.120 0.017 0.000 0.305 102 V C -1.342 174.766 176.094 0.023 0.000 1.257 102 V CA -0.978 61.336 62.300 0.022 0.000 1.057 102 V CB 2.533 34.372 31.823 0.028 0.000 1.075 102 V HN 0.751 nan 8.190 nan 0.000 0.443 103 E N 1.464 121.667 120.200 0.004 0.000 2.235 103 E HA 0.633 4.993 4.350 0.017 0.000 0.252 103 E C -1.171 175.401 176.600 -0.047 0.000 0.886 103 E CA -0.625 55.766 56.400 -0.014 0.000 0.767 103 E CB 2.097 31.782 29.700 -0.025 0.000 1.205 103 E HN 0.692 nan 8.360 nan 0.000 0.421 104 K N 0.994 121.366 120.400 -0.046 0.000 2.469 104 K HA 0.413 4.743 4.320 0.017 0.000 0.268 104 K C -0.794 175.747 176.600 -0.099 0.000 1.027 104 K CA -1.023 55.219 56.287 -0.076 0.000 0.893 104 K CB 1.623 34.140 32.500 0.029 0.000 1.460 104 K HN 0.390 nan 8.250 nan 0.000 0.449 105 H N 1.386 120.478 119.070 0.036 0.000 2.652 105 H HA 0.226 4.787 4.556 0.007 0.000 0.349 105 H C 0.015 175.352 175.328 0.015 0.000 1.099 105 H CA 0.116 56.176 56.048 0.021 0.000 1.417 105 H CB 0.499 30.265 29.762 0.007 0.000 1.457 105 H HN 0.466 nan 8.280 nan 0.000 0.568 106 I N 0.081 120.712 120.570 0.102 0.000 2.750 106 I HA 0.531 4.711 4.170 0.017 0.000 0.308 106 I C -0.495 175.524 176.117 -0.162 0.000 1.016 106 I CA -1.002 60.270 61.300 -0.046 0.000 1.098 106 I CB 1.799 39.800 38.000 0.001 0.000 1.279 106 I HN 0.299 nan 8.210 nan 0.000 0.454 107 I N 5.249 125.584 120.570 -0.391 0.000 2.439 107 I HA 0.469 4.649 4.170 0.017 0.000 0.285 107 I C -0.430 175.429 176.117 -0.430 0.000 1.021 107 I CA -0.831 60.295 61.300 -0.290 0.000 1.091 107 I CB 1.919 39.803 38.000 -0.194 0.000 1.242 107 I HN 0.572 nan 8.210 nan 0.000 0.439 108 V N 2.876 122.662 119.914 -0.213 0.000 2.960 108 V HA 0.956 5.086 4.120 0.017 0.000 0.315 108 V C -0.133 175.990 176.094 0.048 0.000 1.087 108 V CA -0.710 61.502 62.300 -0.146 0.000 0.982 108 V CB 1.786 33.556 31.823 -0.088 0.000 1.039 108 V HN 0.707 nan 8.190 nan 0.000 0.437 109 A N 1.549 124.434 122.820 0.110 0.000 2.305 109 A HA 0.782 5.112 4.320 0.017 0.000 0.322 109 A C -0.181 177.482 177.584 0.131 0.000 1.187 109 A CA -0.371 51.764 52.037 0.164 0.000 0.825 109 A CB 0.681 19.785 19.000 0.174 0.000 1.164 109 A HN 1.155 nan 8.150 nan 0.000 0.498 110 c N 1.149 119.830 118.600 0.136 0.000 2.456 110 c HA 0.974 5.555 4.570 0.017 0.000 0.325 110 c C 0.833 174.949 174.090 0.044 0.000 1.217 110 c CA 0.103 56.456 56.329 0.040 0.000 1.687 110 c CB 1.041 43.492 42.510 -0.098 0.000 2.270 110 c HN 1.231 nan 8.230 nan 0.000 0.499 111 G N 0.283 109.093 108.800 0.018 0.000 2.645 111 G HA2 0.789 4.759 3.960 0.017 0.000 0.292 111 G HA3 0.789 4.759 3.960 0.017 0.000 0.292 111 G C -0.430 174.473 174.900 0.005 0.000 1.415 111 G CA 0.452 45.562 45.100 0.018 0.000 0.785 111 G HN 1.805 nan 8.290 nan 0.000 0.483 112 G N -0.573 108.231 108.800 0.006 0.000 2.828 112 G HA2 0.220 4.190 3.960 0.017 0.000 0.463 112 G HA3 0.220 4.190 3.960 0.017 0.000 0.463 112 G C -0.943 173.955 174.900 -0.004 0.000 1.394 112 G CA -0.192 44.910 45.100 0.002 0.000 0.862 112 G HN 0.908 nan 8.290 nan 0.000 0.540 113 K N 1.370 121.768 120.400 -0.004 0.000 2.545 113 K HA 0.464 4.794 4.320 0.017 0.000 0.252 113 K C -1.693 174.902 176.600 -0.007 0.000 0.948 113 K CA -1.271 55.012 56.287 -0.007 0.000 0.827 113 K CB 1.901 34.399 32.500 -0.004 0.000 1.128 113 K HN 0.763 nan 8.250 nan 0.000 0.429 114 P HA 0.143 nan 4.420 nan 0.000 0.272 114 P C -0.242 177.042 177.300 -0.026 0.000 1.240 114 P CA -0.439 62.649 63.100 -0.019 0.000 0.791 114 P CB 0.784 32.472 31.700 -0.021 0.000 0.978 115 S N 0.269 115.945 115.700 -0.041 0.000 2.466 115 S HA 0.304 4.784 4.470 0.017 0.000 0.286 115 S C 0.204 174.762 174.600 -0.071 0.000 1.221 115 S CA -0.647 57.518 58.200 -0.058 0.000 1.091 115 S CB -1.093 62.053 63.200 -0.090 0.000 0.956 115 S HN 0.385 nan 8.310 nan 0.000 0.501 116 V N 3.706 123.593 119.914 -0.045 0.000 2.960 116 V HA 0.757 4.887 4.120 0.017 0.000 0.315 116 V C -2.931 173.152 176.094 -0.019 0.000 1.087 116 V CA -3.096 59.183 62.300 -0.035 0.000 0.982 116 V CB 1.211 33.026 31.823 -0.014 0.000 1.039 116 V HN 0.486 nan 8.190 nan 0.000 0.437 117 P HA 0.200 nan 4.420 nan 0.000 0.264 117 P C 0.439 177.766 177.300 0.045 0.000 1.193 117 P CA 0.442 63.554 63.100 0.020 0.000 0.763 117 P CB 0.866 32.582 31.700 0.026 0.000 0.810 118 V N 0.065 120.023 119.914 0.074 0.000 3.398 118 V HA 0.407 4.537 4.120 0.017 0.000 0.298 118 V C -0.187 176.006 176.094 0.165 0.000 1.496 118 V CA 0.181 62.536 62.300 0.091 0.000 1.044 118 V CB -0.624 31.241 31.823 0.069 0.000 0.880 118 V HN 0.560 nan 8.190 nan 0.000 0.443 119 H N -0.138 118.957 119.070 0.041 0.000 3.129 119 H HA 0.548 5.115 4.556 0.017 0.000 0.342 119 H C -2.061 173.309 175.328 0.069 0.000 1.092 119 H CA -0.748 55.332 56.048 0.054 0.000 1.310 119 H CB 1.789 31.569 29.762 0.031 0.000 1.932 119 H HN 0.167 nan 8.280 nan 0.000 0.507 120 F N 4.457 124.060 119.950 -0.578 0.000 2.411 120 F HA 0.237 4.772 4.527 0.013 0.000 0.355 120 F C 0.499 175.882 175.800 -0.695 0.000 1.117 120 F CA -0.149 57.586 58.000 -0.442 0.000 1.139 120 F CB 1.038 39.861 39.000 -0.295 0.000 1.120 120 F HN 0.775 nan 8.300 nan 0.000 0.493 121 D N 3.437 123.468 120.400 -0.615 0.000 2.259 121 D HA 0.407 5.057 4.640 0.017 0.000 0.216 121 D C -0.153 176.066 176.300 -0.135 0.000 0.961 121 D CA 1.167 55.015 54.000 -0.253 0.000 0.878 121 D CB 0.509 41.268 40.800 -0.069 0.000 1.009 121 D HN 0.638 nan 8.370 nan 0.000 0.490 122 A N -1.208 121.417 122.820 -0.325 0.000 2.456 122 A HA 0.557 4.887 4.320 0.017 0.000 0.294 122 A C -1.486 176.042 177.584 -0.093 0.000 1.057 122 A CA -0.256 51.758 52.037 -0.039 0.000 0.623 122 A CB 0.429 19.424 19.000 -0.009 0.000 1.338 122 A HN 0.172 nan 8.150 nan 0.000 0.464 123 S N -0.752 115.017 115.700 0.116 0.000 2.526 123 S HA 0.850 5.330 4.470 0.017 0.000 0.293 123 S C -0.655 173.998 174.600 0.089 0.000 1.092 123 S CA -0.145 58.134 58.200 0.132 0.000 0.980 123 S CB 1.271 64.611 63.200 0.233 0.000 1.048 123 S HN 2.306 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.973 119.914 0.098 0.000 2.409 124 V HA 0.000 4.130 4.120 0.017 0.000 0.244 124 V CA 0.000 62.358 62.300 0.096 0.000 1.235 124 V CB 0.000 31.861 31.823 0.064 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556