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 2wri_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.033 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 R N 0.904 121.423 120.500 0.031 0.000 2.421 3 R HA 0.491 4.831 4.340 -0.000 0.000 0.305 3 R C 0.360 176.681 176.300 0.035 0.000 1.039 3 R CA 0.305 56.424 56.100 0.033 0.000 1.003 3 R CB 0.526 30.842 30.300 0.026 0.000 0.959 3 R HN 0.642 nan 8.270 nan 0.000 0.427 4 I N 1.321 121.916 120.570 0.040 0.000 6.024 4 I HA 0.133 4.303 4.170 -0.000 0.000 0.171 4 I C 1.966 178.107 176.117 0.040 0.000 0.887 4 I CA -0.134 61.192 61.300 0.043 0.000 2.149 4 I CB -0.523 37.506 38.000 0.048 0.000 1.345 4 I HN 0.627 nan 8.210 nan 0.000 0.494 5 A N 0.727 123.572 122.820 0.043 0.000 1.849 5 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 5 A C 1.457 179.059 177.584 0.030 0.000 1.225 5 A CA 2.022 54.083 52.037 0.039 0.000 0.653 5 A CB -1.621 17.404 19.000 0.041 0.000 0.844 5 A HN 0.706 nan 8.150 nan 0.000 0.453 6 G N -2.674 106.144 108.800 0.029 0.000 2.543 6 G HA2 0.387 4.347 3.960 -0.000 0.000 0.290 6 G HA3 0.387 4.347 3.960 -0.000 0.000 0.290 6 G C 0.502 175.415 174.900 0.021 0.000 1.310 6 G CA 0.198 45.309 45.100 0.018 0.000 1.025 6 G HN 0.582 nan 8.290 nan 0.000 0.502 7 V N 0.262 120.183 119.914 0.013 0.000 3.519 7 V HA -0.027 4.093 4.120 -0.000 0.000 0.272 7 V C 0.858 176.965 176.094 0.022 0.000 1.238 7 V CA 1.009 63.317 62.300 0.014 0.000 1.194 7 V CB -1.958 29.868 31.823 0.005 0.000 0.923 7 V HN 0.471 nan 8.190 nan 0.000 0.517 8 E N 0.537 120.757 120.200 0.032 0.000 2.266 8 E HA 0.611 4.961 4.350 -0.000 0.000 0.277 8 E C -0.971 175.664 176.600 0.058 0.000 1.018 8 E CA -0.594 55.835 56.400 0.048 0.000 0.840 8 E CB 1.820 31.559 29.700 0.064 0.000 1.082 8 E HN 0.249 nan 8.360 nan 0.000 0.395 9 I N 3.747 124.358 120.570 0.068 0.000 2.534 9 I HA 0.154 4.324 4.170 -0.000 0.000 0.286 9 I C -1.518 174.660 176.117 0.101 0.000 1.094 9 I CA -1.461 59.880 61.300 0.068 0.000 1.055 9 I CB 1.496 39.525 38.000 0.049 0.000 1.225 9 I HN 0.435 nan 8.210 nan 0.000 0.435 10 P HA -0.034 nan 4.420 nan 0.000 0.210 10 P C 0.344 177.704 177.300 0.100 0.000 1.191 10 P CA 0.661 63.841 63.100 0.133 0.000 0.917 10 P CB 0.495 32.199 31.700 0.007 0.000 0.778 11 R N -2.459 118.070 120.500 0.048 0.000 4.220 11 R HA -0.150 4.190 4.340 -0.000 0.000 0.314 11 R C -0.000 176.314 176.300 0.024 0.000 0.248 11 R CA 0.440 56.563 56.100 0.038 0.000 1.043 11 R CB -1.947 28.383 30.300 0.050 0.000 1.220 11 R HN 0.125 nan 8.270 nan 0.000 0.440 12 N N 1.003 119.715 118.700 0.021 0.000 2.861 12 N HA -0.206 4.534 4.740 -0.000 0.000 0.278 12 N C -1.048 174.467 175.510 0.008 0.000 1.081 12 N CA 2.022 55.081 53.050 0.014 0.000 0.892 12 N CB -0.066 38.432 38.487 0.018 0.000 0.942 12 N HN 0.288 nan 8.380 nan 0.000 0.615 13 K N -0.292 120.105 120.400 -0.005 0.000 2.499 13 K HA 0.361 4.681 4.320 -0.000 0.000 0.277 13 K C -0.419 176.161 176.600 -0.034 0.000 1.025 13 K CA -0.957 55.318 56.287 -0.021 0.000 0.900 13 K CB 1.506 33.983 32.500 -0.037 0.000 1.494 13 K HN 0.035 nan 8.250 nan 0.000 0.442 14 R N 0.684 121.160 120.500 -0.040 0.000 2.698 14 R HA -0.020 4.320 4.340 -0.000 0.000 0.266 14 R C 1.274 177.539 176.300 -0.059 0.000 1.026 14 R CA 0.081 56.157 56.100 -0.039 0.000 1.102 14 R CB 0.221 30.499 30.300 -0.036 0.000 0.978 14 R HN 0.458 nan 8.270 nan 0.000 0.436 15 V N -1.111 118.778 119.914 -0.041 0.000 3.235 15 V HA -0.091 4.029 4.120 -0.000 0.000 0.259 15 V C 1.201 177.267 176.094 -0.046 0.000 1.133 15 V CA 1.297 63.572 62.300 -0.043 0.000 1.128 15 V CB -0.384 31.431 31.823 -0.014 0.000 0.757 15 V HN 0.758 nan 8.190 nan 0.000 0.469 16 D N 0.961 121.338 120.400 -0.038 0.000 2.350 16 D HA -0.080 4.560 4.640 -0.000 0.000 0.216 16 D C 1.691 177.954 176.300 -0.062 0.000 0.968 16 D CA 1.200 55.182 54.000 -0.030 0.000 0.894 16 D CB -0.120 40.670 40.800 -0.017 0.000 0.909 16 D HN 0.456 nan 8.370 nan 0.000 0.520 17 V N 0.415 120.266 119.914 -0.106 0.000 2.806 17 V HA 0.163 4.283 4.120 -0.000 0.000 0.239 17 V C 2.591 178.499 176.094 -0.310 0.000 1.113 17 V CA 0.703 62.896 62.300 -0.177 0.000 1.137 17 V CB -0.467 31.253 31.823 -0.173 0.000 0.865 17 V HN 0.272 nan 8.190 nan 0.000 0.482 18 A N 1.051 123.701 122.820 -0.282 0.000 1.894 18 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 18 A C 2.111 179.541 177.584 -0.256 0.000 1.237 18 A CA 2.330 54.177 52.037 -0.317 0.000 0.660 18 A CB -0.914 18.003 19.000 -0.138 0.000 0.835 18 A HN 0.383 nan 8.150 nan 0.000 0.461 19 L N -0.319 120.830 121.223 -0.123 0.000 2.129 19 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 19 L C 2.646 179.490 176.870 -0.043 0.000 1.087 19 L CA 2.460 57.270 54.840 -0.051 0.000 0.757 19 L CB -2.284 39.764 42.059 -0.018 0.000 0.896 19 L HN 0.458 nan 8.230 nan 0.000 0.434 20 T N -0.988 113.510 114.554 -0.094 0.000 2.721 20 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 20 T C 1.605 176.396 174.700 0.151 0.000 1.038 20 T CA 1.182 63.271 62.100 -0.018 0.000 1.145 20 T CB -0.414 68.432 68.868 -0.037 0.000 0.858 20 T HN 0.397 nan 8.240 nan 0.000 0.459 21 Y N 0.132 120.419 120.300 -0.022 0.000 2.749 21 Y HA 0.082 4.632 4.550 -0.000 0.000 0.321 21 Y C 0.038 175.942 175.900 0.006 0.000 1.195 21 Y CA -0.750 57.345 58.100 -0.008 0.000 1.338 21 Y CB -0.285 38.176 38.460 0.001 0.000 1.017 21 Y HN 0.165 nan 8.280 nan 0.000 0.517 22 I N -0.402 120.255 120.570 0.144 0.000 2.354 22 I HA 0.033 4.203 4.170 -0.000 0.000 0.286 22 I C -0.260 175.908 176.117 0.085 0.000 1.007 22 I CA -1.353 60.005 61.300 0.098 0.000 1.167 22 I CB 0.125 38.155 38.000 0.050 0.000 1.320 22 I HN -0.042 nan 8.210 nan 0.000 0.458 23 Y N 6.713 127.002 120.300 -0.018 0.000 2.815 23 Y HA 0.335 4.885 4.550 -0.000 0.000 0.346 23 Y C 1.278 177.133 175.900 -0.076 0.000 1.267 23 Y CA 1.289 59.365 58.100 -0.041 0.000 1.604 23 Y CB -0.113 38.327 38.460 -0.034 0.000 1.218 23 Y HN 0.833 nan 8.280 nan 0.000 0.527 24 G N 4.814 113.544 108.800 -0.117 0.000 2.380 24 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.197 24 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.197 24 G C -0.197 174.520 174.900 -0.305 0.000 1.001 24 G CA -0.111 44.896 45.100 -0.156 0.000 0.668 24 G HN 0.587 nan 8.290 nan 0.000 0.483 25 I N 2.071 122.503 120.570 -0.230 0.000 2.362 25 I HA 0.615 4.785 4.170 -0.000 0.000 0.289 25 I C 0.905 176.916 176.117 -0.176 0.000 0.994 25 I CA -0.338 60.810 61.300 -0.253 0.000 1.158 25 I CB 1.660 39.569 38.000 -0.153 0.000 1.315 25 I HN 0.198 nan 8.210 nan 0.000 0.451 26 G N 3.554 112.239 108.800 -0.192 0.000 2.820 26 G HA2 0.268 4.228 3.960 -0.000 0.000 0.291 26 G HA3 0.268 4.228 3.960 -0.000 0.000 0.291 26 G C 0.386 175.236 174.900 -0.083 0.000 1.323 26 G CA -0.400 44.624 45.100 -0.126 0.000 1.055 26 G HN 0.501 nan 8.290 nan 0.000 0.520 27 K N -0.594 119.771 120.400 -0.058 0.000 2.442 27 K HA 0.094 4.414 4.320 -0.000 0.000 0.198 27 K C 2.017 178.604 176.600 -0.022 0.000 1.044 27 K CA 1.726 57.991 56.287 -0.037 0.000 0.948 27 K CB -0.406 32.077 32.500 -0.028 0.000 0.762 27 K HN 0.407 nan 8.250 nan 0.000 0.472 28 A N 0.538 123.340 122.820 -0.030 0.000 1.864 28 A HA 0.024 4.344 4.320 -0.000 0.000 0.213 28 A C 1.956 179.561 177.584 0.035 0.000 1.266 28 A CA 0.780 52.817 52.037 -0.000 0.000 0.612 28 A CB -0.410 18.584 19.000 -0.011 0.000 0.940 28 A HN 0.280 nan 8.150 nan 0.000 0.463 29 R N 0.088 120.580 120.500 -0.013 0.000 2.154 29 R HA -0.176 4.164 4.340 -0.000 0.000 0.248 29 R C 2.311 178.696 176.300 0.142 0.000 1.155 29 R CA 1.145 57.289 56.100 0.074 0.000 0.979 29 R CB -0.597 29.488 30.300 -0.359 0.000 0.869 29 R HN 0.533 nan 8.270 nan 0.000 0.452 30 A N 1.936 124.782 122.820 0.043 0.000 1.841 30 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 30 A C 1.958 179.591 177.584 0.082 0.000 1.199 30 A CA 1.617 53.684 52.037 0.050 0.000 0.621 30 A CB -0.364 18.633 19.000 -0.005 0.000 0.835 30 A HN 0.233 nan 8.150 nan 0.000 0.445 31 K N -0.639 119.799 120.400 0.064 0.000 2.283 31 K HA -0.124 4.196 4.320 -0.000 0.000 0.202 31 K C 2.064 178.722 176.600 0.096 0.000 1.048 31 K CA 1.220 57.545 56.287 0.063 0.000 0.948 31 K CB -0.043 32.482 32.500 0.041 0.000 0.742 31 K HN 0.734 nan 8.250 nan 0.000 0.458 32 E N 0.916 121.201 120.200 0.142 0.000 2.112 32 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 32 E C 1.797 178.539 176.600 0.237 0.000 0.979 32 E CA 0.684 57.191 56.400 0.179 0.000 0.814 32 E CB 0.040 29.884 29.700 0.240 0.000 0.762 32 E HN 0.266 nan 8.360 nan 0.000 0.460 33 A N 0.952 123.966 122.820 0.323 0.000 2.121 33 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 33 A C 2.067 179.811 177.584 0.266 0.000 1.154 33 A CA 0.567 52.885 52.037 0.468 0.000 0.679 33 A CB -0.319 18.930 19.000 0.415 0.000 0.795 33 A HN 0.280 nan 8.150 nan 0.000 0.458 34 L N -0.510 120.806 121.223 0.154 0.000 2.068 34 L HA -0.148 4.192 4.340 -0.000 0.000 0.204 34 L C 2.756 179.649 176.870 0.039 0.000 1.076 34 L CA 1.525 56.415 54.840 0.083 0.000 0.753 34 L CB -0.575 41.520 42.059 0.060 0.000 0.910 34 L HN 0.708 nan 8.230 nan 0.000 0.439 35 E N 0.178 120.399 120.200 0.035 0.000 2.077 35 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 35 E C 1.896 178.469 176.600 -0.045 0.000 0.989 35 E CA 0.833 57.233 56.400 0.000 0.000 0.800 35 E CB -0.082 29.623 29.700 0.008 0.000 0.746 35 E HN 0.239 nan 8.360 nan 0.000 0.452 36 K N 0.787 121.145 120.400 -0.071 0.000 1.969 36 K HA -0.144 4.176 4.320 -0.000 0.000 0.223 36 K C 2.597 179.053 176.600 -0.239 0.000 1.048 36 K CA 2.283 58.426 56.287 -0.241 0.000 0.983 36 K CB -1.315 30.889 32.500 -0.494 0.000 0.738 36 K HN 0.481 nan 8.250 nan 0.000 0.446 37 T N -1.111 113.327 114.554 -0.194 0.000 3.052 37 T HA -0.005 4.345 4.350 -0.000 0.000 0.270 37 T C 1.089 175.755 174.700 -0.056 0.000 1.147 37 T CA 0.848 62.885 62.100 -0.105 0.000 1.089 37 T CB -0.776 68.100 68.868 0.014 0.000 0.875 37 T HN 0.487 nan 8.240 nan 0.000 0.541 38 G N 1.307 110.077 108.800 -0.050 0.000 2.370 38 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.293 38 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.293 38 G C -0.242 174.651 174.900 -0.012 0.000 0.992 38 G CA 0.136 45.218 45.100 -0.030 0.000 1.247 38 G HN 0.720 nan 8.290 nan 0.000 0.505 39 I N 0.101 120.672 120.570 0.003 0.000 2.499 39 I HA 0.177 4.347 4.170 -0.000 0.000 0.288 39 I C 0.230 176.353 176.117 0.011 0.000 1.048 39 I CA -1.213 60.093 61.300 0.009 0.000 1.062 39 I CB 1.820 39.833 38.000 0.020 0.000 1.238 39 I HN 0.231 nan 8.210 nan 0.000 0.426 40 N N 8.112 126.816 118.700 0.006 0.000 2.411 40 N HA 0.045 4.785 4.740 -0.000 0.000 0.265 40 N C -1.881 173.633 175.510 0.006 0.000 1.266 40 N CA -0.765 52.288 53.050 0.005 0.000 0.889 40 N CB 0.955 39.444 38.487 0.003 0.000 1.069 40 N HN 0.264 nan 8.380 nan 0.000 0.476 41 P HA -0.143 nan 4.420 nan 0.000 0.214 41 P C 0.886 178.185 177.300 -0.002 0.000 1.163 41 P CA 1.751 64.854 63.100 0.004 0.000 0.883 41 P CB -0.030 31.672 31.700 0.004 0.000 0.788 42 A N -0.367 122.452 122.820 -0.002 0.000 1.909 42 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 42 A C 1.179 178.761 177.584 -0.005 0.000 1.223 42 A CA 2.363 54.397 52.037 -0.004 0.000 0.658 42 A CB -2.385 16.614 19.000 -0.002 0.000 0.831 42 A HN 0.392 nan 8.150 nan 0.000 0.462 43 T N 0.494 115.047 114.554 -0.002 0.000 2.866 43 T HA 0.295 4.645 4.350 -0.000 0.000 0.293 43 T C 0.232 174.930 174.700 -0.003 0.000 1.005 43 T CA -0.547 61.552 62.100 -0.001 0.000 1.162 43 T CB 0.177 69.047 68.868 0.002 0.000 0.968 43 T HN 0.366 nan 8.240 nan 0.000 0.530 44 R N 2.823 123.321 120.500 -0.003 0.000 2.641 44 R HA 0.171 4.511 4.340 -0.000 0.000 0.269 44 R C 1.569 177.868 176.300 -0.001 0.000 1.074 44 R CA -0.557 55.540 56.100 -0.005 0.000 1.133 44 R CB 0.203 30.502 30.300 -0.003 0.000 1.029 44 R HN 0.559 nan 8.270 nan 0.000 0.488 45 V N 2.128 122.041 119.914 -0.003 0.000 2.469 45 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 45 V C 2.384 178.483 176.094 0.008 0.000 1.064 45 V CA 1.602 63.904 62.300 0.004 0.000 1.066 45 V CB -0.554 31.272 31.823 0.004 0.000 0.667 45 V HN 0.680 nan 8.190 nan 0.000 0.461 46 K N 0.646 121.051 120.400 0.007 0.000 2.442 46 K HA -0.138 4.182 4.320 -0.000 0.000 0.199 46 K C -0.512 176.093 176.600 0.008 0.000 1.044 46 K CA 1.141 57.433 56.287 0.009 0.000 0.941 46 K CB -0.237 32.268 32.500 0.009 0.000 0.759 46 K HN 0.572 nan 8.250 nan 0.000 0.472 47 D N 0.255 120.659 120.400 0.007 0.000 2.363 47 D HA 0.326 4.966 4.640 -0.000 0.000 0.258 47 D C -1.211 175.094 176.300 0.008 0.000 1.259 47 D CA -0.166 53.838 54.000 0.007 0.000 0.921 47 D CB 0.848 41.651 40.800 0.005 0.000 1.201 47 D HN -0.051 nan 8.370 nan 0.000 0.524 48 L N 1.093 122.322 121.223 0.010 0.000 2.505 48 L HA 0.412 4.752 4.340 -0.000 0.000 0.266 48 L C -0.017 176.860 176.870 0.012 0.000 0.954 48 L CA -0.873 53.974 54.840 0.011 0.000 0.852 48 L CB 2.318 44.385 42.059 0.014 0.000 1.282 48 L HN 0.117 nan 8.230 nan 0.000 0.403 49 T N 1.627 116.187 114.554 0.011 0.000 2.923 49 T HA -0.036 4.314 4.350 -0.000 0.000 0.304 49 T C 1.186 175.893 174.700 0.013 0.000 1.044 49 T CA -0.175 61.931 62.100 0.010 0.000 1.141 49 T CB 0.556 69.429 68.868 0.009 0.000 1.023 49 T HN 0.528 nan 8.240 nan 0.000 0.533 50 E N 1.625 121.832 120.200 0.012 0.000 2.396 50 E HA -0.129 4.221 4.350 -0.000 0.000 0.200 50 E C 2.022 178.630 176.600 0.015 0.000 1.023 50 E CA 0.934 57.342 56.400 0.013 0.000 0.857 50 E CB -0.360 29.347 29.700 0.011 0.000 0.775 50 E HN 0.746 nan 8.360 nan 0.000 0.525 51 A N 1.650 124.477 122.820 0.013 0.000 1.859 51 A HA -0.095 4.225 4.320 -0.000 0.000 0.212 51 A C 2.077 179.672 177.584 0.018 0.000 1.238 51 A CA 0.737 52.782 52.037 0.013 0.000 0.613 51 A CB -0.337 18.669 19.000 0.009 0.000 0.904 51 A HN 0.133 nan 8.150 nan 0.000 0.457 52 E N 0.094 120.304 120.200 0.017 0.000 2.086 52 E HA -0.197 4.153 4.350 -0.000 0.000 0.200 52 E C 1.977 178.596 176.600 0.031 0.000 1.012 52 E CA 1.629 58.042 56.400 0.021 0.000 0.812 52 E CB -0.553 29.158 29.700 0.018 0.000 0.743 52 E HN 0.339 nan 8.360 nan 0.000 0.453 53 V N 1.150 121.081 119.914 0.028 0.000 2.222 53 V HA -0.332 3.788 4.120 -0.000 0.000 0.252 53 V C 2.384 178.502 176.094 0.040 0.000 1.060 53 V CA 2.075 64.394 62.300 0.033 0.000 1.027 53 V CB -0.772 31.067 31.823 0.026 0.000 0.644 53 V HN 0.138 nan 8.190 nan 0.000 0.448 54 V N 0.346 120.281 119.914 0.035 0.000 2.223 54 V HA -0.311 3.809 4.120 -0.000 0.000 0.244 54 V C 2.557 178.680 176.094 0.048 0.000 1.045 54 V CA 2.499 64.822 62.300 0.038 0.000 1.000 54 V CB -0.995 30.846 31.823 0.029 0.000 0.635 54 V HN 0.588 nan 8.190 nan 0.000 0.445 55 R N -0.155 120.369 120.500 0.040 0.000 2.228 55 R HA -0.246 4.094 4.340 -0.000 0.000 0.259 55 R C 2.193 178.535 176.300 0.070 0.000 1.183 55 R CA 2.043 58.168 56.100 0.041 0.000 1.002 55 R CB -0.311 30.003 30.300 0.024 0.000 0.879 55 R HN 0.502 nan 8.270 nan 0.000 0.467 56 L N 1.454 122.725 121.223 0.080 0.000 2.062 56 L HA -0.119 4.221 4.340 -0.000 0.000 0.202 56 L C 2.638 179.596 176.870 0.148 0.000 1.079 56 L CA 2.191 57.104 54.840 0.123 0.000 0.755 56 L CB -1.074 41.042 42.059 0.095 0.000 0.913 56 L HN 0.341 nan 8.230 nan 0.000 0.445 57 R N -0.075 120.485 120.500 0.099 0.000 2.117 57 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 57 R C 1.561 177.917 176.300 0.092 0.000 1.143 57 R CA 1.578 57.729 56.100 0.085 0.000 0.968 57 R CB -0.641 29.695 30.300 0.061 0.000 0.863 57 R HN 0.386 nan 8.270 nan 0.000 0.444 58 E N 0.041 120.299 120.200 0.096 0.000 2.219 58 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 58 E C 1.433 178.120 176.600 0.145 0.000 0.998 58 E CA 1.224 57.680 56.400 0.093 0.000 0.818 58 E CB -0.263 29.482 29.700 0.075 0.000 0.741 58 E HN 0.526 nan 8.360 nan 0.000 0.477 59 Y N 0.788 121.097 120.300 0.016 0.000 2.239 59 Y HA -0.057 4.493 4.550 -0.000 0.000 0.293 59 Y C 2.226 178.143 175.900 0.029 0.000 1.126 59 Y CA 0.489 58.587 58.100 -0.003 0.000 1.128 59 Y CB -0.606 37.851 38.460 -0.005 0.000 1.066 59 Y HN -0.232 nan 8.280 nan 0.000 0.516 60 V N 1.547 121.411 119.914 -0.084 0.000 2.215 60 V HA -0.398 3.722 4.120 -0.000 0.000 0.249 60 V C 2.278 178.379 176.094 0.012 0.000 1.054 60 V CA 2.637 64.894 62.300 -0.072 0.000 1.012 60 V CB -0.942 30.916 31.823 0.057 0.000 0.639 60 V HN 0.447 nan 8.190 nan 0.000 0.448 61 E N 0.487 120.712 120.200 0.041 0.000 2.038 61 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 61 E C 1.863 178.486 176.600 0.039 0.000 1.000 61 E CA 1.694 58.126 56.400 0.054 0.000 0.803 61 E CB -0.404 29.324 29.700 0.047 0.000 0.750 61 E HN 0.651 nan 8.360 nan 0.000 0.448 62 N N 0.089 118.802 118.700 0.022 0.000 2.635 62 N HA -0.058 4.682 4.740 -0.000 0.000 0.191 62 N C 0.606 176.103 175.510 -0.022 0.000 1.155 62 N CA 0.899 53.959 53.050 0.016 0.000 0.927 62 N CB 0.119 38.628 38.487 0.037 0.000 0.976 62 N HN 0.079 nan 8.380 nan 0.000 0.448 63 T N -0.754 113.743 114.554 -0.094 0.000 2.636 63 T HA 0.175 4.525 4.350 -0.000 0.000 0.199 63 T C -0.175 174.498 174.700 -0.044 0.000 0.770 63 T CA -0.618 61.346 62.100 -0.227 0.000 1.712 63 T CB -0.339 68.073 68.868 -0.759 0.000 3.035 63 T HN 0.214 nan 8.240 nan 0.000 0.396 64 W N 4.019 125.264 121.300 -0.092 0.000 2.170 64 W HA 0.416 5.076 4.660 -0.000 0.000 0.342 64 W C 0.189 176.684 176.519 -0.041 0.000 1.294 64 W CA -1.828 55.485 57.345 -0.054 0.000 1.246 64 W CB -0.459 28.968 29.460 -0.056 0.000 1.156 64 W HN 0.440 nan 8.180 nan 0.000 0.572 65 K N 1.313 121.845 120.400 0.219 0.000 2.154 65 K HA 0.670 4.990 4.320 -0.000 0.000 0.264 65 K C -0.769 175.878 176.600 0.078 0.000 1.008 65 K CA -0.623 55.736 56.287 0.120 0.000 0.937 65 K CB 0.763 33.311 32.500 0.080 0.000 1.002 65 K HN 0.459 nan 8.250 nan 0.000 0.469 66 L N 0.004 121.260 121.223 0.056 0.000 2.348 66 L HA 0.275 4.615 4.340 -0.000 0.000 0.258 66 L C -0.397 176.501 176.870 0.048 0.000 1.208 66 L CA -0.943 53.930 54.840 0.055 0.000 1.241 66 L CB -0.170 41.914 42.059 0.041 0.000 1.742 66 L HN 0.895 nan 8.230 nan 0.000 0.544 67 E N 0.299 120.534 120.200 0.058 0.000 2.785 67 E HA 0.105 4.455 4.350 -0.000 0.000 0.285 67 E C 0.877 177.387 176.600 -0.151 0.000 1.006 67 E CA 0.552 56.851 56.400 -0.168 0.000 0.996 67 E CB -0.407 29.193 29.700 -0.166 0.000 1.025 67 E HN 0.835 nan 8.360 nan 0.000 0.467 68 G N 2.738 111.401 108.800 -0.229 0.000 4.430 68 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.332 68 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.332 68 G C 0.457 175.307 174.900 -0.084 0.000 1.338 68 G CA 0.675 45.694 45.100 -0.136 0.000 1.024 68 G HN 0.755 nan 8.290 nan 0.000 0.750 69 E N 1.747 121.919 120.200 -0.046 0.000 2.323 69 E HA 0.557 4.907 4.350 -0.000 0.000 0.313 69 E C 0.917 177.515 176.600 -0.004 0.000 1.236 69 E CA 1.047 57.437 56.400 -0.018 0.000 1.333 69 E CB -0.450 29.249 29.700 -0.002 0.000 1.138 69 E HN 0.891 nan 8.360 nan 0.000 0.492 70 L N 0.931 122.146 121.223 -0.014 0.000 1.261 70 L HA -0.028 4.312 4.340 -0.000 0.000 0.045 70 L C 1.585 178.457 176.870 0.003 0.000 1.565 70 L CA 0.442 55.294 54.840 0.021 0.000 1.094 70 L CB -0.543 41.553 42.059 0.062 0.000 2.175 70 L HN 0.282 nan 8.230 nan 0.000 0.429 71 R N 1.895 122.346 120.500 -0.081 0.000 2.159 71 R HA -0.200 4.140 4.340 -0.000 0.000 0.249 71 R C 1.838 178.085 176.300 -0.087 0.000 1.136 71 R CA 3.198 59.182 56.100 -0.193 0.000 0.951 71 R CB -0.998 29.031 30.300 -0.452 0.000 0.876 71 R HN 0.618 nan 8.270 nan 0.000 0.440 72 A N 0.270 123.042 122.820 -0.081 0.000 1.855 72 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 72 A C 2.198 179.768 177.584 -0.024 0.000 1.191 72 A CA 1.581 53.589 52.037 -0.049 0.000 0.613 72 A CB -0.909 18.064 19.000 -0.046 0.000 0.829 72 A HN 0.676 nan 8.150 nan 0.000 0.442 73 E N -0.127 120.065 120.200 -0.014 0.000 2.113 73 E HA -0.248 4.102 4.350 -0.000 0.000 0.210 73 E C 1.918 178.520 176.600 0.002 0.000 1.040 73 E CA 2.184 58.583 56.400 -0.002 0.000 0.847 73 E CB -0.336 29.370 29.700 0.011 0.000 0.755 73 E HN 0.309 nan 8.360 nan 0.000 0.459 74 V N 1.224 121.147 119.914 0.015 0.000 2.233 74 V HA -0.392 3.728 4.120 -0.000 0.000 0.252 74 V C 2.506 178.600 176.094 0.001 0.000 1.063 74 V CA 2.358 64.672 62.300 0.023 0.000 1.032 74 V CB -1.148 30.708 31.823 0.055 0.000 0.645 74 V HN 0.547 nan 8.190 nan 0.000 0.446 75 A N -0.143 122.674 122.820 -0.004 0.000 1.873 75 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 75 A C 2.471 180.037 177.584 -0.030 0.000 1.193 75 A CA 2.788 54.815 52.037 -0.018 0.000 0.629 75 A CB -1.129 17.860 19.000 -0.018 0.000 0.826 75 A HN 0.726 nan 8.150 nan 0.000 0.447 76 A N 0.224 123.030 122.820 -0.024 0.000 1.927 76 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 76 A C 1.994 179.559 177.584 -0.032 0.000 1.185 76 A CA 2.026 54.049 52.037 -0.025 0.000 0.639 76 A CB -0.852 18.138 19.000 -0.016 0.000 0.820 76 A HN 0.673 nan 8.150 nan 0.000 0.451 77 N N 0.103 118.785 118.700 -0.030 0.000 2.013 77 N HA -0.158 4.582 4.740 -0.000 0.000 0.195 77 N C 1.799 177.264 175.510 -0.076 0.000 1.051 77 N CA 1.906 54.932 53.050 -0.039 0.000 0.851 77 N CB -0.549 37.922 38.487 -0.027 0.000 1.044 77 N HN 0.572 nan 8.380 nan 0.000 0.422 78 I N 1.672 122.179 120.570 -0.105 0.000 2.229 78 I HA -0.311 3.859 4.170 -0.000 0.000 0.250 78 I C 2.195 178.214 176.117 -0.162 0.000 1.096 78 I CA 1.365 62.542 61.300 -0.204 0.000 1.358 78 I CB -0.316 37.570 38.000 -0.190 0.000 1.047 78 I HN 0.155 nan 8.210 nan 0.000 0.422 79 K N 0.309 120.653 120.400 -0.093 0.000 2.211 79 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 79 K C 2.249 178.813 176.600 -0.059 0.000 1.050 79 K CA 0.800 57.047 56.287 -0.067 0.000 0.945 79 K CB -0.172 32.302 32.500 -0.043 0.000 0.732 79 K HN 0.290 nan 8.250 nan 0.000 0.451 80 R N 0.756 121.221 120.500 -0.058 0.000 2.115 80 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 80 R C 1.612 177.882 176.300 -0.050 0.000 1.111 80 R CA 0.756 56.830 56.100 -0.042 0.000 0.976 80 R CB 0.110 30.390 30.300 -0.033 0.000 0.870 80 R HN 0.057 nan 8.270 nan 0.000 0.445 81 L N 0.436 121.608 121.223 -0.084 0.000 2.552 81 L HA 0.012 4.352 4.340 -0.000 0.000 0.227 81 L C 1.239 178.064 176.870 -0.074 0.000 1.146 81 L CA 0.923 55.708 54.840 -0.092 0.000 0.858 81 L CB -0.371 41.579 42.059 -0.182 0.000 0.969 81 L HN 0.274 nan 8.230 nan 0.000 0.451 82 M N -0.217 119.343 119.600 -0.067 0.000 2.560 82 M HA 0.086 4.566 4.480 -0.000 0.000 0.297 82 M C 0.896 177.181 176.300 -0.026 0.000 1.201 82 M CA -0.158 55.116 55.300 -0.043 0.000 0.973 82 M CB -0.368 32.205 32.600 -0.046 0.000 1.401 82 M HN 0.169 nan 8.290 nan 0.000 0.497 83 D N 1.573 121.959 120.400 -0.023 0.000 1.695 83 D HA -0.093 4.547 4.640 -0.000 0.000 0.313 83 D C 1.558 177.855 176.300 -0.005 0.000 1.070 83 D CA 0.459 54.451 54.000 -0.013 0.000 0.883 83 D CB 0.106 40.900 40.800 -0.010 0.000 1.314 83 D HN 0.071 nan 8.370 nan 0.000 0.442 84 I N -0.329 120.241 120.570 0.001 0.000 2.439 84 I HA 0.103 4.273 4.170 -0.000 0.000 0.251 84 I C 1.203 177.326 176.117 0.010 0.000 1.139 84 I CA 1.550 62.853 61.300 0.006 0.000 1.438 84 I CB -1.330 36.675 38.000 0.009 0.000 1.085 84 I HN 0.715 nan 8.210 nan 0.000 0.427 85 G N 1.523 110.330 108.800 0.011 0.000 3.071 85 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.620 85 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.620 85 G C -0.240 174.682 174.900 0.036 0.000 1.204 85 G CA -0.493 44.617 45.100 0.017 0.000 1.200 85 G HN 0.399 nan 8.290 nan 0.000 0.530 86 C N 2.117 121.440 119.300 0.038 0.000 2.345 86 C HA 0.775 5.235 4.460 -0.000 0.000 0.369 86 C C 1.780 176.839 174.990 0.115 0.000 1.273 86 C CA -0.607 58.456 59.018 0.075 0.000 2.310 86 C CB 0.664 28.441 27.740 0.061 0.000 2.219 86 C HN 0.901 nan 8.230 nan 0.000 0.587 87 Y N 1.626 121.943 120.300 0.028 0.000 2.097 87 Y HA -0.110 4.440 4.550 -0.000 0.000 0.282 87 Y C 2.768 178.705 175.900 0.062 0.000 1.152 87 Y CA 2.250 60.371 58.100 0.036 0.000 1.136 87 Y CB -0.513 37.963 38.460 0.028 0.000 0.975 87 Y HN 0.700 nan 8.280 nan 0.000 0.498 88 R N -0.225 120.313 120.500 0.063 0.000 2.119 88 R HA -0.201 4.139 4.340 -0.000 0.000 0.246 88 R C 2.577 178.922 176.300 0.076 0.000 1.146 88 R CA 1.302 57.429 56.100 0.044 0.000 0.962 88 R CB -1.175 29.187 30.300 0.102 0.000 0.863 88 R HN 0.554 nan 8.270 nan 0.000 0.442 89 G N 1.645 110.456 108.800 0.019 0.000 2.628 89 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 89 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 89 G C 1.331 176.248 174.900 0.027 0.000 1.240 89 G CA 1.036 46.130 45.100 -0.010 0.000 0.792 89 G HN 0.102 nan 8.290 nan 0.000 0.593 90 L N -0.701 120.516 121.223 -0.011 0.000 1.925 90 L HA -0.220 4.120 4.340 -0.000 0.000 0.232 90 L C 2.949 179.799 176.870 -0.033 0.000 1.089 90 L CA 1.857 56.680 54.840 -0.029 0.000 0.806 90 L CB -0.801 41.223 42.059 -0.059 0.000 0.899 90 L HN 0.175 nan 8.230 nan 0.000 0.435 91 R N -0.281 120.119 120.500 -0.167 0.000 2.362 91 R HA -0.347 3.993 4.340 -0.000 0.000 0.211 91 R C 1.983 178.208 176.300 -0.125 0.000 1.022 91 R CA 2.744 58.719 56.100 -0.208 0.000 0.630 91 R CB -1.954 28.150 30.300 -0.327 0.000 0.874 91 R HN 0.582 nan 8.270 nan 0.000 0.324 92 H N -0.444 118.564 119.070 -0.104 0.000 2.290 92 H HA 0.015 4.571 4.556 -0.000 0.000 0.298 92 H C 2.298 177.595 175.328 -0.052 0.000 1.087 92 H CA 1.748 57.758 56.048 -0.064 0.000 1.291 92 H CB -0.286 29.446 29.762 -0.050 0.000 1.369 92 H HN 0.269 nan 8.280 nan 0.000 0.492 93 R N 0.310 120.867 120.500 0.095 0.000 2.170 93 R HA -0.093 4.247 4.340 -0.000 0.000 0.242 93 R C 1.815 178.121 176.300 0.009 0.000 1.145 93 R CA 1.043 57.165 56.100 0.035 0.000 0.984 93 R CB 0.041 30.352 30.300 0.018 0.000 0.869 93 R HN 0.253 nan 8.270 nan 0.000 0.455 94 R N -1.130 119.363 120.500 -0.011 0.000 2.223 94 R HA 0.069 4.409 4.340 -0.000 0.000 0.198 94 R C 1.330 177.610 176.300 -0.034 0.000 0.984 94 R CA 0.908 56.993 56.100 -0.025 0.000 1.018 94 R CB 0.525 30.801 30.300 -0.040 0.000 0.945 94 R HN 0.481 nan 8.270 nan 0.000 0.479 95 G N 0.837 109.609 108.800 -0.045 0.000 2.175 95 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.244 95 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.244 95 G C 0.216 175.062 174.900 -0.091 0.000 0.982 95 G CA 0.068 45.134 45.100 -0.056 0.000 0.641 95 G HN 0.158 nan 8.290 nan 0.000 0.527 96 L N 1.528 122.683 121.223 -0.113 0.000 2.469 96 L HA 0.490 4.830 4.340 -0.000 0.000 0.253 96 L C -1.437 175.325 176.870 -0.180 0.000 1.143 96 L CA -2.321 52.447 54.840 -0.119 0.000 0.804 96 L CB 0.479 42.481 42.059 -0.095 0.000 1.214 96 L HN -0.073 nan 8.230 nan 0.000 0.476 97 P HA 0.008 nan 4.420 nan 0.000 0.271 97 P C 0.423 177.622 177.300 -0.169 0.000 1.216 97 P CA -0.076 62.941 63.100 -0.139 0.000 0.771 97 P CB 1.170 32.827 31.700 -0.072 0.000 0.864 98 V N 4.151 123.950 119.914 -0.192 0.000 2.446 98 V HA -0.038 4.082 4.120 -0.000 0.000 0.244 98 V C 1.479 177.561 176.094 -0.020 0.000 1.039 98 V CA 1.244 63.456 62.300 -0.146 0.000 1.045 98 V CB -1.020 30.742 31.823 -0.102 0.000 0.681 98 V HN 0.485 nan 8.190 nan 0.000 0.459 99 R N 1.997 122.492 120.500 -0.008 0.000 3.247 99 R HA 0.347 4.687 4.340 -0.000 0.000 0.212 99 R C 0.903 177.229 176.300 0.044 0.000 1.604 99 R CA 0.345 56.463 56.100 0.029 0.000 1.279 99 R CB -0.514 29.795 30.300 0.015 0.000 1.277 99 R HN 0.483 nan 8.270 nan 0.000 0.669 100 G N 2.470 111.324 108.800 0.090 0.000 2.637 100 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.331 100 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.331 100 G C -0.277 174.656 174.900 0.055 0.000 0.110 100 G CA 0.414 45.574 45.100 0.099 0.000 1.187 100 G HN 0.605 nan 8.290 nan 0.000 0.548 101 Q N 0.683 120.514 119.800 0.051 0.000 3.078 101 Q HA 0.520 4.860 4.340 -0.000 0.000 0.348 101 Q C 0.111 176.126 176.000 0.026 0.000 0.861 101 Q CA -1.149 54.670 55.803 0.027 0.000 0.822 101 Q CB 1.568 30.312 28.738 0.011 0.000 1.395 101 Q HN 0.488 nan 8.270 nan 0.000 0.497 102 R N 1.531 122.039 120.500 0.014 0.000 2.278 102 R HA 0.233 4.573 4.340 -0.000 0.000 0.322 102 R C -0.359 175.945 176.300 0.007 0.000 1.058 102 R CA 0.129 56.235 56.100 0.011 0.000 0.991 102 R CB 0.306 30.610 30.300 0.007 0.000 1.140 102 R HN 0.675 nan 8.270 nan 0.000 0.518 103 T N 0.510 115.070 114.554 0.010 0.000 3.332 103 T HA 0.144 4.494 4.350 -0.000 0.000 0.246 103 T C 0.986 175.689 174.700 0.004 0.000 0.943 103 T CA -0.365 61.737 62.100 0.004 0.000 0.922 103 T CB -0.021 68.850 68.868 0.005 0.000 1.086 103 T HN 0.552 nan 8.240 nan 0.000 0.590 104 R N 0.541 121.044 120.500 0.004 0.000 2.435 104 R HA 0.102 4.442 4.340 -0.000 0.000 0.221 104 R C 1.251 177.551 176.300 0.001 0.000 0.885 104 R CA 0.741 56.843 56.100 0.003 0.000 1.018 104 R CB 0.597 30.900 30.300 0.005 0.000 1.259 104 R HN 0.454 nan 8.270 nan 0.000 0.597 105 T N -2.691 111.863 114.554 0.000 0.000 3.087 105 T HA 0.427 4.777 4.350 -0.000 0.000 0.283 105 T C 0.260 174.958 174.700 -0.003 0.000 0.956 105 T CA -0.592 61.507 62.100 -0.001 0.000 0.894 105 T CB 0.284 69.152 68.868 -0.000 0.000 1.160 105 T HN -0.011 nan 8.240 nan 0.000 0.532 106 N N 0.361 119.058 118.700 -0.004 0.000 3.669 106 N HA 0.541 5.281 4.740 -0.000 0.000 0.357 106 N C -0.347 175.157 175.510 -0.010 0.000 1.397 106 N CA 0.180 53.226 53.050 -0.007 0.000 0.725 106 N CB 0.532 39.015 38.487 -0.006 0.000 2.980 106 N HN 0.384 nan 8.380 nan 0.000 0.498 107 A N -0.183 122.629 122.820 -0.013 0.000 3.141 107 A HA -0.173 4.147 4.320 -0.000 0.000 0.242 107 A C 1.005 178.577 177.584 -0.021 0.000 1.313 107 A CA 1.311 53.336 52.037 -0.019 0.000 1.060 107 A CB -1.667 17.320 19.000 -0.022 0.000 1.153 107 A HN 0.458 nan 8.150 nan 0.000 0.847 108 R N 0.026 120.517 120.500 -0.016 0.000 2.316 108 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 108 R C 1.949 178.239 176.300 -0.017 0.000 1.137 108 R CA 2.011 58.102 56.100 -0.015 0.000 1.012 108 R CB -0.798 29.495 30.300 -0.012 0.000 0.859 108 R HN 0.719 nan 8.270 nan 0.000 0.474 109 T N -0.854 113.688 114.554 -0.020 0.000 2.978 109 T HA 0.077 4.427 4.350 -0.000 0.000 0.262 109 T C 1.500 176.183 174.700 -0.027 0.000 1.063 109 T CA 0.714 62.801 62.100 -0.021 0.000 1.140 109 T CB 0.111 68.967 68.868 -0.021 0.000 0.886 109 T HN 0.206 nan 8.240 nan 0.000 0.470 110 R N 0.186 120.665 120.500 -0.036 0.000 2.290 110 R HA 0.287 4.627 4.340 -0.000 0.000 0.197 110 R C 0.784 177.060 176.300 -0.041 0.000 0.913 110 R CA 0.183 56.255 56.100 -0.047 0.000 1.040 110 R CB 0.455 30.712 30.300 -0.072 0.000 0.992 110 R HN 0.184 nan 8.270 nan 0.000 0.500 111 K N -0.138 120.243 120.400 -0.032 0.000 2.211 111 K HA 0.343 4.663 4.320 -0.000 0.000 0.237 111 K C -0.394 176.195 176.600 -0.019 0.000 1.002 111 K CA -0.525 55.746 56.287 -0.026 0.000 0.885 111 K CB 1.602 34.088 32.500 -0.023 0.000 1.136 111 K HN 0.003 nan 8.250 nan 0.000 0.448 112 G N 2.496 111.286 108.800 -0.016 0.000 2.364 112 G HA2 0.223 4.183 3.960 -0.000 0.000 0.267 112 G HA3 0.223 4.183 3.960 -0.000 0.000 0.267 112 G C -2.342 172.552 174.900 -0.011 0.000 1.233 112 G CA -1.100 43.992 45.100 -0.013 0.000 0.885 112 G HN 0.408 nan 8.290 nan 0.000 0.490 113 P HA -0.118 nan 4.420 nan 0.000 0.247 113 P C 0.519 177.814 177.300 -0.008 0.000 1.115 113 P CA 0.465 63.560 63.100 -0.009 0.000 0.799 113 P CB 0.085 31.780 31.700 -0.008 0.000 0.721 114 R N 2.963 123.459 120.500 -0.007 0.000 4.211 114 R HA -0.226 4.114 4.340 -0.000 0.000 0.105 114 R C 0.193 176.490 176.300 -0.006 0.000 0.348 114 R CA 1.073 57.169 56.100 -0.006 0.000 0.774 114 R CB -0.562 29.735 30.300 -0.005 0.000 1.120 114 R HN 0.481 nan 8.270 nan 0.000 0.212 115 K N 2.057 122.454 120.400 -0.005 0.000 2.423 115 K HA 0.192 4.512 4.320 -0.000 0.000 0.234 115 K C -0.117 176.481 176.600 -0.004 0.000 1.051 115 K CA -0.660 55.624 56.287 -0.005 0.000 1.021 115 K CB 1.235 33.732 32.500 -0.005 0.000 1.474 115 K HN 0.176 nan 8.250 nan 0.000 0.474 116 T N 1.240 115.792 114.554 -0.003 0.000 2.854 116 T HA -0.010 4.340 4.350 -0.000 0.000 0.336 116 T C 0.189 174.888 174.700 -0.002 0.000 1.095 116 T CA 0.020 62.118 62.100 -0.003 0.000 1.118 116 T CB 0.451 69.318 68.868 -0.003 0.000 1.025 116 T HN 0.299 nan 8.240 nan 0.000 0.549 117 V N 1.870 121.783 119.914 -0.002 0.000 2.623 117 V HA 0.635 4.755 4.120 -0.000 0.000 0.304 117 V C 0.720 176.813 176.094 -0.001 0.000 1.054 117 V CA -0.548 61.751 62.300 -0.002 0.000 0.882 117 V CB 0.781 32.603 31.823 -0.001 0.000 1.002 117 V HN 1.328 nan 8.190 nan 0.000 0.424 118 A N 4.391 127.210 122.820 -0.001 0.000 5.661 118 A HA -0.148 4.172 4.320 -0.000 0.000 0.672 118 A C 1.678 179.262 177.584 -0.001 0.000 1.636 118 A CA 2.216 54.252 52.037 -0.001 0.000 2.156 118 A CB -1.515 17.484 19.000 -0.001 0.000 1.553 118 A HN 1.750 nan 8.150 nan 0.000 0.771 119 G N -3.524 105.275 108.800 -0.001 0.000 2.805 119 G HA2 0.385 4.345 3.960 -0.000 0.000 0.214 119 G HA3 0.385 4.345 3.960 -0.000 0.000 0.214 119 G C 0.722 175.621 174.900 -0.000 0.000 1.220 119 G CA 1.169 46.269 45.100 -0.001 0.000 0.854 119 G HN 1.349 nan 8.290 nan 0.000 0.623 120 K N -1.560 118.839 120.400 -0.000 0.000 3.606 120 K HA -0.178 4.142 4.320 -0.000 0.000 0.279 120 K C 0.879 177.479 176.600 -0.000 0.000 1.137 120 K CA 1.276 57.563 56.287 -0.000 0.000 1.058 120 K CB -1.099 31.401 32.500 0.000 0.000 1.343 120 K HN 0.486 nan 8.250 nan 0.000 0.462 121 K N -0.961 119.439 120.400 -0.000 0.000 1.929 121 K HA -0.205 4.115 4.320 -0.000 0.000 0.545 121 K C -0.355 176.245 176.600 -0.000 0.000 1.695 121 K CA 2.225 58.512 56.287 -0.000 0.000 1.020 121 K CB -0.478 32.022 32.500 -0.000 0.000 1.614 121 K HN 0.470 nan 8.250 nan 0.000 0.730 122 K N -2.840 117.560 120.400 -0.000 0.000 2.736 122 K HA 0.711 5.031 4.320 -0.000 0.000 0.290 122 K C -1.707 174.893 176.600 0.000 0.000 1.033 122 K CA -0.347 55.940 56.287 0.000 0.000 0.852 122 K CB 0.949 33.449 32.500 -0.000 0.000 1.494 122 K HN 0.675 nan 8.250 nan 0.000 0.378 123 A N 2.412 125.232 122.820 0.000 0.000 2.473 123 A HA 0.394 4.714 4.320 -0.000 0.000 0.282 123 A C -1.441 176.143 177.584 -0.000 0.000 1.163 123 A CA -0.440 51.597 52.037 0.000 0.000 0.827 123 A CB -1.407 17.593 19.000 0.000 0.000 1.098 123 A HN 0.657 nan 8.150 nan 0.000 0.515 124 P HA -0.199 nan 4.420 nan 0.000 0.241 124 P C 0.678 177.978 177.300 -0.000 0.000 0.988 124 P CA 1.050 64.150 63.100 -0.000 0.000 1.078 124 P CB 0.138 31.838 31.700 -0.000 0.000 0.690 125 R N -0.850 119.650 120.500 -0.000 0.000 3.076 125 R HA 0.859 5.199 4.340 -0.000 0.000 0.239 125 R C 0.038 176.338 176.300 -0.000 0.000 1.392 125 R CA -0.182 55.918 56.100 -0.000 0.000 1.044 125 R CB 1.101 31.400 30.300 -0.000 0.000 1.389 125 R HN 0.453 nan 8.270 nan 0.000 0.498 126 K N 0.000 120.400 120.400 -0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 nan 56.287 nan 0.000 0.838 126 K CB 0.000 nan 32.500 nan 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543