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 1yit_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.704 174.700 0.008 0.000 1.109 1 T CA 0.000 62.102 62.100 0.002 0.000 1.349 1 T CB 0.000 68.869 68.868 0.001 0.000 0.612 2 D N 2.190 122.598 120.400 0.013 0.000 2.440 2 D HA 0.414 5.054 4.640 -0.000 0.000 0.252 2 D C 0.429 176.751 176.300 0.037 0.000 1.180 2 D CA -0.883 53.127 54.000 0.017 0.000 0.894 2 D CB 0.739 41.545 40.800 0.010 0.000 1.111 2 D HN 0.594 nan 8.370 nan 0.000 0.544 3 L N 2.706 123.965 121.223 0.061 0.000 2.629 3 L HA 0.095 4.435 4.340 -0.000 0.000 0.230 3 L C 1.984 178.929 176.870 0.125 0.000 1.151 3 L CA 0.027 54.949 54.840 0.137 0.000 0.924 3 L CB -0.246 41.972 42.059 0.265 0.000 1.137 3 L HN 0.365 nan 8.230 nan 0.000 0.457 4 S N 0.289 116.014 115.700 0.042 0.000 2.382 4 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 4 S C 2.196 176.817 174.600 0.034 0.000 1.027 4 S CA 0.930 59.133 58.200 0.006 0.000 0.991 4 S CB -0.190 63.005 63.200 -0.009 0.000 0.823 4 S HN 0.411 nan 8.310 nan 0.000 0.469 5 A N 1.771 124.621 122.820 0.051 0.000 1.858 5 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 5 A C 2.333 179.969 177.584 0.087 0.000 1.190 5 A CA 1.707 53.774 52.037 0.051 0.000 0.617 5 A CB -1.008 18.015 19.000 0.039 0.000 0.827 5 A HN 0.470 nan 8.150 nan 0.000 0.443 6 Q N 0.167 120.048 119.800 0.135 0.000 2.112 6 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 6 Q C 2.059 178.260 176.000 0.334 0.000 0.987 6 Q CA 1.733 57.655 55.803 0.199 0.000 0.858 6 Q CB -0.243 28.617 28.738 0.203 0.000 0.905 6 Q HN 0.478 nan 8.270 nan 0.000 0.420 7 K N 0.156 120.735 120.400 0.299 0.000 2.113 7 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 7 K C 2.025 178.664 176.600 0.065 0.000 1.047 7 K CA 1.338 57.664 56.287 0.066 0.000 0.928 7 K CB -0.221 32.161 32.500 -0.197 0.000 0.716 7 K HN 0.221 nan 8.250 nan 0.000 0.446 8 R N 0.800 121.335 120.500 0.058 0.000 2.073 8 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 8 R C 2.433 178.769 176.300 0.060 0.000 1.120 8 R CA 0.771 56.896 56.100 0.041 0.000 0.967 8 R CB -0.134 30.183 30.300 0.028 0.000 0.862 8 R HN 0.083 nan 8.270 nan 0.000 0.436 9 L N 0.335 121.606 121.223 0.079 0.000 2.056 9 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 9 L C 2.752 179.673 176.870 0.085 0.000 1.078 9 L CA 1.280 56.162 54.840 0.070 0.000 0.749 9 L CB -0.590 41.505 42.059 0.060 0.000 0.901 9 L HN 0.309 nan 8.230 nan 0.000 0.433 10 A N 0.218 123.122 122.820 0.141 0.000 1.883 10 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 10 A C 2.521 180.176 177.584 0.120 0.000 1.186 10 A CA 1.831 53.965 52.037 0.161 0.000 0.624 10 A CB -0.800 18.399 19.000 0.331 0.000 0.822 10 A HN 0.406 nan 8.150 nan 0.000 0.444 11 A N -0.527 122.353 122.820 0.100 0.000 2.024 11 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 11 A C 1.845 179.459 177.584 0.050 0.000 1.164 11 A CA 2.245 54.320 52.037 0.064 0.000 0.643 11 A CB -0.510 18.512 19.000 0.038 0.000 0.806 11 A HN 0.560 nan 8.150 nan 0.000 0.451 12 D N -1.057 119.372 120.400 0.048 0.000 2.149 12 D HA -0.081 4.559 4.640 -0.000 0.000 0.206 12 D C 1.942 178.263 176.300 0.037 0.000 0.967 12 D CA 1.312 55.334 54.000 0.036 0.000 0.848 12 D CB -0.253 40.566 40.800 0.032 0.000 0.998 12 D HN 0.112 nan 8.370 nan 0.000 0.474 13 V N 0.483 120.422 119.914 0.043 0.000 2.295 13 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 13 V C 2.301 178.420 176.094 0.041 0.000 1.049 13 V CA 1.422 63.744 62.300 0.038 0.000 1.024 13 V CB -0.412 31.433 31.823 0.038 0.000 0.648 13 V HN 0.273 nan 8.190 nan 0.000 0.447 14 L N 0.157 121.412 121.223 0.054 0.000 2.551 14 L HA 0.037 4.377 4.340 -0.000 0.000 0.228 14 L C 1.129 178.025 176.870 0.044 0.000 1.153 14 L CA 1.206 56.079 54.840 0.055 0.000 0.851 14 L CB -0.493 41.612 42.059 0.078 0.000 0.959 14 L HN 0.522 nan 8.230 nan 0.000 0.451 15 D N 1.082 121.505 120.400 0.039 0.000 2.803 15 D HA -0.174 4.466 4.640 -0.000 0.000 0.233 15 D C -0.984 175.334 176.300 0.030 0.000 1.182 15 D CA 0.283 54.301 54.000 0.030 0.000 0.726 15 D CB -0.490 40.324 40.800 0.024 0.000 0.987 15 D HN 0.007 nan 8.370 nan 0.000 0.412 16 V N -0.043 119.892 119.914 0.034 0.000 3.178 16 V HA 0.643 4.763 4.120 -0.000 0.000 0.302 16 V C 1.127 177.237 176.094 0.028 0.000 1.262 16 V CA -0.598 61.721 62.300 0.032 0.000 1.030 16 V CB 2.029 33.877 31.823 0.041 0.000 1.074 16 V HN 0.356 nan 8.190 nan 0.000 0.438 17 G N 0.936 109.749 108.800 0.020 0.000 2.353 17 G HA2 0.162 4.122 3.960 -0.000 0.000 0.239 17 G HA3 0.162 4.122 3.960 -0.000 0.000 0.239 17 G C 0.653 175.559 174.900 0.010 0.000 1.295 17 G CA -0.032 45.076 45.100 0.013 0.000 0.884 17 G HN 0.878 nan 8.290 nan 0.000 0.537 18 K N 1.638 122.038 120.400 0.000 0.000 2.113 18 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 18 K C 1.923 178.504 176.600 -0.033 0.000 1.047 18 K CA 1.438 57.714 56.287 -0.018 0.000 0.928 18 K CB -0.011 32.471 32.500 -0.029 0.000 0.716 18 K HN 0.460 nan 8.250 nan 0.000 0.446 19 N N 0.777 119.465 118.700 -0.021 0.000 2.573 19 N HA -0.099 4.641 4.740 -0.000 0.000 0.187 19 N C 1.145 176.655 175.510 0.001 0.000 1.107 19 N CA 0.795 53.834 53.050 -0.019 0.000 0.918 19 N CB 0.138 38.618 38.487 -0.011 0.000 0.966 19 N HN 0.259 nan 8.380 nan 0.000 0.448 20 R N 0.258 120.767 120.500 0.015 0.000 2.335 20 R HA 0.098 4.438 4.340 -0.000 0.000 0.210 20 R C 0.557 176.905 176.300 0.081 0.000 0.892 20 R CA -0.106 56.019 56.100 0.042 0.000 1.048 20 R CB 0.631 30.953 30.300 0.036 0.000 1.067 20 R HN 0.000 nan 8.270 nan 0.000 0.524 21 V N -0.847 119.105 119.914 0.062 0.000 2.614 21 V HA 0.225 4.345 4.120 -0.000 0.000 0.291 21 V C -0.809 175.382 176.094 0.162 0.000 1.049 21 V CA -0.685 61.692 62.300 0.128 0.000 1.038 21 V CB 0.859 32.745 31.823 0.104 0.000 0.980 21 V HN 0.279 nan 8.190 nan 0.000 0.481 22 W N 6.405 127.767 121.300 0.104 0.000 2.587 22 W HA 0.734 5.394 4.660 0.000 0.000 0.324 22 W C -1.649 175.109 176.519 0.399 0.000 1.040 22 W CA -1.301 56.122 57.345 0.130 0.000 1.222 22 W CB 1.810 31.322 29.460 0.088 0.000 1.381 22 W HN 0.528 nan 8.180 nan 0.000 0.483 23 F N 6.205 125.766 119.950 -0.649 0.000 2.375 23 F HA 0.190 4.717 4.527 -0.000 0.000 0.361 23 F C 0.694 175.718 175.800 -1.293 0.000 1.117 23 F CA -1.777 55.798 58.000 -0.707 0.000 1.037 23 F CB 0.583 39.362 39.000 -0.368 0.000 1.192 23 F HN 0.345 nan 8.300 nan 0.000 0.452 24 N N 5.878 123.808 118.700 -1.284 0.000 2.374 24 N HA -0.040 4.700 4.740 -0.000 0.000 0.269 24 N C -1.767 173.478 175.510 -0.441 0.000 1.310 24 N CA -0.697 51.712 53.050 -1.069 0.000 0.877 24 N CB 1.178 39.441 38.487 -0.372 0.000 1.096 24 N HN 0.220 nan 8.380 nan 0.000 0.484 25 P HA -0.131 nan 4.420 nan 0.000 0.217 25 P C 0.369 177.626 177.300 -0.071 0.000 1.148 25 P CA 1.435 64.461 63.100 -0.124 0.000 0.828 25 P CB 0.229 31.906 31.700 -0.038 0.000 0.783 26 E N -0.883 119.290 120.200 -0.045 0.000 2.418 26 E HA -0.043 4.307 4.350 -0.000 0.000 0.197 26 E C 1.037 177.612 176.600 -0.041 0.000 1.026 26 E CA 0.456 56.843 56.400 -0.022 0.000 0.862 26 E CB -0.139 29.568 29.700 0.011 0.000 0.799 26 E HN 0.312 nan 8.360 nan 0.000 0.518 27 R N 0.488 120.941 120.500 -0.079 0.000 2.700 27 R HA 0.167 4.507 4.340 -0.000 0.000 0.377 27 R C 1.062 177.297 176.300 -0.109 0.000 1.130 27 R CA -0.082 55.965 56.100 -0.088 0.000 1.055 27 R CB 0.373 30.614 30.300 -0.098 0.000 1.387 27 R HN 0.164 nan 8.270 nan 0.000 0.580 28 Q N 0.345 120.095 119.800 -0.084 0.000 2.030 28 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 28 Q C 2.131 178.095 176.000 -0.060 0.000 0.986 28 Q CA 1.899 57.663 55.803 -0.065 0.000 0.843 28 Q CB -0.177 28.541 28.738 -0.034 0.000 0.904 28 Q HN 0.487 nan 8.270 nan 0.000 0.420 29 G N 1.562 110.333 108.800 -0.048 0.000 2.529 29 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 29 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 29 G C 1.028 175.896 174.900 -0.052 0.000 1.177 29 G CA 1.363 46.439 45.100 -0.040 0.000 0.773 29 G HN 0.278 nan 8.290 nan 0.000 0.573 30 D N 0.523 120.884 120.400 -0.065 0.000 2.097 30 D HA -0.067 4.573 4.640 -0.000 0.000 0.195 30 D C 2.621 178.860 176.300 -0.102 0.000 0.989 30 D CA 0.679 54.634 54.000 -0.074 0.000 0.827 30 D CB -0.140 40.615 40.800 -0.075 0.000 0.966 30 D HN 0.375 nan 8.370 nan 0.000 0.456 31 I N 1.481 121.962 120.570 -0.148 0.000 2.361 31 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 31 I C 2.588 178.626 176.117 -0.131 0.000 1.133 31 I CA 0.752 61.921 61.300 -0.219 0.000 1.413 31 I CB -0.219 37.556 38.000 -0.375 0.000 1.073 31 I HN -0.091 nan 8.210 nan 0.000 0.424 32 A N 0.763 123.537 122.820 -0.077 0.000 1.883 32 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 32 A C 1.916 179.479 177.584 -0.035 0.000 1.186 32 A CA 2.129 54.144 52.037 -0.036 0.000 0.624 32 A CB -0.591 18.395 19.000 -0.024 0.000 0.822 32 A HN 0.375 nan 8.150 nan 0.000 0.444 33 D N 0.348 120.722 120.400 -0.043 0.000 2.310 33 D HA 0.108 4.748 4.640 -0.000 0.000 0.212 33 D C 0.994 177.271 176.300 -0.039 0.000 0.965 33 D CA 0.945 54.924 54.000 -0.035 0.000 0.879 33 D CB -0.465 40.315 40.800 -0.034 0.000 0.921 33 D HN 0.428 nan 8.370 nan 0.000 0.510 34 A N 1.136 123.922 122.820 -0.057 0.000 2.515 34 A HA 0.072 4.392 4.320 -0.000 0.000 0.263 34 A C 1.092 178.655 177.584 -0.034 0.000 1.096 34 A CA 0.041 52.043 52.037 -0.058 0.000 0.769 34 A CB 0.039 18.980 19.000 -0.097 0.000 1.040 34 A HN 0.012 nan 8.150 nan 0.000 0.505 35 I N 1.712 122.268 120.570 -0.023 0.000 3.565 35 I HA 0.028 4.198 4.170 -0.000 0.000 0.287 35 I C 1.552 177.665 176.117 -0.006 0.000 1.193 35 I CA 1.667 62.960 61.300 -0.011 0.000 1.402 35 I CB -0.459 37.536 38.000 -0.009 0.000 1.284 35 I HN 0.726 nan 8.210 nan 0.000 0.454 36 T N -2.083 112.465 114.554 -0.009 0.000 2.952 36 T HA 0.388 4.738 4.350 -0.000 0.000 0.286 36 T C 1.141 175.838 174.700 -0.005 0.000 1.024 36 T CA -0.547 61.550 62.100 -0.004 0.000 1.029 36 T CB 2.084 70.949 68.868 -0.005 0.000 1.094 36 T HN 0.002 nan 8.240 nan 0.000 0.515 37 R N 0.160 120.661 120.500 0.002 0.000 2.117 37 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 37 R C 2.275 178.575 176.300 -0.001 0.000 1.143 37 R CA 1.738 57.841 56.100 0.005 0.000 0.968 37 R CB -0.357 29.949 30.300 0.009 0.000 0.863 37 R HN 0.768 nan 8.270 nan 0.000 0.444 38 E N 0.847 121.045 120.200 -0.003 0.000 2.038 38 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 38 E C 1.421 178.014 176.600 -0.013 0.000 1.000 38 E CA 1.681 58.077 56.400 -0.006 0.000 0.803 38 E CB -0.143 29.553 29.700 -0.005 0.000 0.750 38 E HN 0.209 nan 8.360 nan 0.000 0.448 39 D N -0.383 120.006 120.400 -0.018 0.000 2.133 39 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 39 D C 2.046 178.321 176.300 -0.042 0.000 0.997 39 D CA 1.419 55.401 54.000 -0.030 0.000 0.840 39 D CB -0.333 40.447 40.800 -0.034 0.000 0.947 39 D HN 0.123 nan 8.370 nan 0.000 0.452 40 V N 1.647 121.538 119.914 -0.037 0.000 2.233 40 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 40 V C 2.556 178.632 176.094 -0.030 0.000 1.050 40 V CA 1.762 64.034 62.300 -0.046 0.000 1.010 40 V CB -0.455 31.358 31.823 -0.018 0.000 0.637 40 V HN 0.163 nan 8.190 nan 0.000 0.444 41 R N -0.149 120.345 120.500 -0.010 0.000 2.103 41 R HA -0.269 4.071 4.340 -0.000 0.000 0.242 41 R C 2.330 178.626 176.300 -0.006 0.000 1.142 41 R CA 2.017 58.117 56.100 -0.001 0.000 0.960 41 R CB -0.495 29.807 30.300 0.003 0.000 0.858 41 R HN 0.653 nan 8.270 nan 0.000 0.439 42 E N 1.067 121.258 120.200 -0.015 0.000 2.077 42 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 42 E C 1.992 178.579 176.600 -0.022 0.000 0.989 42 E CA 0.936 57.326 56.400 -0.016 0.000 0.800 42 E CB 0.015 29.703 29.700 -0.020 0.000 0.746 42 E HN 0.298 nan 8.360 nan 0.000 0.452 43 L N 0.094 121.292 121.223 -0.041 0.000 2.291 43 L HA -0.114 4.226 4.340 -0.000 0.000 0.214 43 L C 2.308 179.160 176.870 -0.030 0.000 1.120 43 L CA 0.191 54.997 54.840 -0.058 0.000 0.799 43 L CB 0.032 42.019 42.059 -0.121 0.000 0.925 43 L HN 0.102 nan 8.230 nan 0.000 0.446 44 V N -0.394 119.513 119.914 -0.012 0.000 2.323 44 V HA -0.249 3.871 4.120 -0.000 0.000 0.244 44 V C 2.049 178.161 176.094 0.030 0.000 1.041 44 V CA 1.740 64.054 62.300 0.023 0.000 1.025 44 V CB -0.390 31.451 31.823 0.030 0.000 0.656 44 V HN 0.430 nan 8.190 nan 0.000 0.451 45 D N 0.092 120.502 120.400 0.016 0.000 2.123 45 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 45 D C 2.074 178.385 176.300 0.019 0.000 0.992 45 D CA 1.261 55.271 54.000 0.016 0.000 0.833 45 D CB -0.211 40.594 40.800 0.009 0.000 0.954 45 D HN 0.546 nan 8.370 nan 0.000 0.455 46 E N -0.191 120.017 120.200 0.014 0.000 2.409 46 E HA 0.013 4.363 4.350 -0.000 0.000 0.198 46 E C 1.333 177.957 176.600 0.041 0.000 1.024 46 E CA 0.534 56.945 56.400 0.018 0.000 0.861 46 E CB 0.009 29.711 29.700 0.003 0.000 0.788 46 E HN 0.364 nan 8.360 nan 0.000 0.521 47 G N 0.340 109.174 108.800 0.057 0.000 2.179 47 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.260 47 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.260 47 G C 1.050 176.062 174.900 0.187 0.000 0.977 47 G CA 0.444 45.606 45.100 0.104 0.000 0.641 47 G HN 0.441 nan 8.290 nan 0.000 0.533 48 A N -0.592 122.294 122.820 0.111 0.000 1.969 48 A HA 0.470 4.790 4.320 -0.000 0.000 0.218 48 A C 1.213 178.841 177.584 0.073 0.000 1.169 48 A CA 1.335 53.416 52.037 0.073 0.000 0.635 48 A CB -0.007 18.958 19.000 -0.058 0.000 0.810 48 A HN 0.802 nan 8.150 nan 0.000 0.445 49 I N 0.160 120.780 120.570 0.084 0.000 2.362 49 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 49 I C -0.585 175.703 176.117 0.285 0.000 0.994 49 I CA -0.246 61.138 61.300 0.140 0.000 1.158 49 I CB 1.533 39.516 38.000 -0.028 0.000 1.315 49 I HN 0.340 nan 8.210 nan 0.000 0.451 50 Q N 4.119 124.192 119.800 0.454 0.000 2.495 50 Q HA 0.770 5.110 4.340 -0.000 0.000 0.287 50 Q C -1.133 175.026 176.000 0.266 0.000 1.078 50 Q CA -1.004 54.984 55.803 0.308 0.000 0.793 50 Q CB 2.880 31.756 28.738 0.231 0.000 1.459 50 Q HN 0.734 nan 8.270 nan 0.000 0.422 51 A N 1.437 124.343 122.820 0.143 0.000 2.304 51 A HA 0.550 4.870 4.320 -0.000 0.000 0.323 51 A C -0.755 176.861 177.584 0.053 0.000 1.195 51 A CA -0.474 51.626 52.037 0.106 0.000 0.826 51 A CB 0.801 19.846 19.000 0.075 0.000 1.184 51 A HN 0.553 nan 8.150 nan 0.000 0.496 52 K N 1.432 121.863 120.400 0.051 0.000 2.258 52 K HA 0.231 4.551 4.320 -0.000 0.000 0.264 52 K C -0.454 176.146 176.600 0.000 0.000 1.007 52 K CA -0.131 56.160 56.287 0.006 0.000 0.941 52 K CB 0.437 32.948 32.500 0.019 0.000 0.966 52 K HN 0.716 nan 8.250 nan 0.000 0.480 53 D N 2.273 122.662 120.400 -0.017 0.000 2.341 53 D HA 0.061 4.701 4.640 -0.000 0.000 0.245 53 D C -0.373 175.923 176.300 -0.006 0.000 1.106 53 D CA -0.017 53.976 54.000 -0.012 0.000 0.905 53 D CB 0.940 41.728 40.800 -0.021 0.000 1.202 53 D HN 0.412 nan 8.370 nan 0.000 0.426 54 K N 0.477 120.876 120.400 -0.002 0.000 2.110 54 K HA 0.347 4.667 4.320 -0.000 0.000 0.263 54 K C 0.100 176.699 176.600 -0.002 0.000 0.975 54 K CA -0.901 55.386 56.287 0.000 0.000 0.895 54 K CB 2.035 34.537 32.500 0.003 0.000 1.060 54 K HN 0.167 nan 8.250 nan 0.000 0.448 55 K N 0.876 121.275 120.400 -0.002 0.000 2.138 55 K HA 0.278 4.598 4.320 -0.000 0.000 0.251 55 K C -0.537 176.063 176.600 -0.001 0.000 1.015 55 K CA -0.434 55.851 56.287 -0.003 0.000 0.917 55 K CB 0.834 33.333 32.500 -0.002 0.000 1.021 55 K HN 0.874 nan 8.250 nan 0.000 0.485 56 G N 2.120 110.919 108.800 -0.002 0.000 2.719 56 G HA2 0.205 4.165 3.960 -0.000 0.000 0.298 56 G HA3 0.205 4.165 3.960 -0.000 0.000 0.298 56 G C -1.451 173.448 174.900 -0.001 0.000 1.433 56 G CA -0.831 44.269 45.100 -0.001 0.000 1.034 56 G HN 0.628 nan 8.290 nan 0.000 0.517 57 N N 0.762 119.462 118.700 0.000 0.000 2.458 57 N HA 0.195 4.935 4.740 -0.000 0.000 0.258 57 N C 0.499 176.009 175.510 -0.000 0.000 1.219 57 N CA 0.235 53.285 53.050 0.000 0.000 0.902 57 N CB 0.947 39.435 38.487 0.001 0.000 1.076 57 N HN 0.337 nan 8.380 nan 0.000 0.455 58 S N 2.012 117.712 115.700 -0.001 0.000 2.488 58 S HA 0.133 4.603 4.470 -0.000 0.000 0.278 58 S C 1.196 175.796 174.600 -0.000 0.000 1.259 58 S CA -0.366 57.834 58.200 -0.001 0.000 1.061 58 S CB 0.690 63.889 63.200 -0.002 0.000 0.910 58 S HN 0.386 nan 8.310 nan 0.000 0.491 59 R N 2.167 122.667 120.500 -0.000 0.000 2.426 59 R HA 0.105 4.445 4.340 -0.000 0.000 0.263 59 R C 2.020 178.320 176.300 0.000 0.000 0.961 59 R CA -0.034 56.067 56.100 0.001 0.000 1.086 59 R CB -0.129 30.172 30.300 0.001 0.000 1.186 59 R HN 0.800 nan 8.270 nan 0.000 0.537 60 G N 1.460 110.260 108.800 -0.001 0.000 2.511 60 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 60 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 60 G C 1.339 176.239 174.900 -0.001 0.000 1.218 60 G CA 0.366 45.465 45.100 -0.002 0.000 0.788 60 G HN 0.264 nan 8.290 nan 0.000 0.560 61 R N 0.686 121.187 120.500 0.001 0.000 2.159 61 R HA -0.001 4.339 4.340 -0.000 0.000 0.237 61 R C 2.927 179.229 176.300 0.005 0.000 1.131 61 R CA 0.984 57.086 56.100 0.003 0.000 0.982 61 R CB -0.344 29.958 30.300 0.004 0.000 0.868 61 R HN 0.377 nan 8.270 nan 0.000 0.453 62 A N 1.519 124.341 122.820 0.005 0.000 1.858 62 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 62 A C 2.072 179.660 177.584 0.007 0.000 1.190 62 A CA 1.141 53.182 52.037 0.007 0.000 0.617 62 A CB -0.345 18.658 19.000 0.006 0.000 0.827 62 A HN 0.201 nan 8.150 nan 0.000 0.443 63 R N -0.311 120.191 120.500 0.003 0.000 2.094 63 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 63 R C 2.141 178.441 176.300 0.000 0.000 1.137 63 R CA 1.631 57.732 56.100 0.001 0.000 0.943 63 R CB -0.608 29.690 30.300 -0.002 0.000 0.850 63 R HN 0.670 nan 8.270 nan 0.000 0.433 64 E N 0.337 120.536 120.200 -0.002 0.000 2.086 64 E HA -0.263 4.087 4.350 -0.000 0.000 0.200 64 E C 2.180 178.782 176.600 0.004 0.000 1.012 64 E CA 1.262 57.659 56.400 -0.004 0.000 0.812 64 E CB -0.168 29.530 29.700 -0.003 0.000 0.743 64 E HN 0.258 nan 8.360 nan 0.000 0.453 65 R N 0.870 121.377 120.500 0.012 0.000 2.081 65 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 65 R C 2.264 178.581 176.300 0.028 0.000 1.131 65 R CA 1.587 57.701 56.100 0.024 0.000 0.960 65 R CB -0.050 30.263 30.300 0.022 0.000 0.856 65 R HN 0.200 nan 8.270 nan 0.000 0.436 66 Q N 0.135 119.947 119.800 0.020 0.000 2.135 66 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 66 Q C 1.987 178.003 176.000 0.026 0.000 0.981 66 Q CA 1.932 57.748 55.803 0.022 0.000 0.856 66 Q CB 0.096 28.843 28.738 0.015 0.000 0.902 66 Q HN 0.339 nan 8.270 nan 0.000 0.425 67 K N 0.297 120.705 120.400 0.014 0.000 1.973 67 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 67 K C 2.032 178.650 176.600 0.030 0.000 1.047 67 K CA 1.024 57.315 56.287 0.005 0.000 0.937 67 K CB -0.046 32.437 32.500 -0.029 0.000 0.721 67 K HN -0.007 nan 8.250 nan 0.000 0.440 68 K N 1.093 121.509 120.400 0.027 0.000 2.059 68 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 68 K C 2.132 178.811 176.600 0.132 0.000 1.050 68 K CA 1.616 57.944 56.287 0.069 0.000 0.927 68 K CB -0.417 32.138 32.500 0.090 0.000 0.714 68 K HN 0.235 nan 8.250 nan 0.000 0.447 69 R N 0.230 120.790 120.500 0.099 0.000 2.092 69 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 69 R C 2.417 178.766 176.300 0.082 0.000 1.119 69 R CA 1.103 57.258 56.100 0.092 0.000 0.970 69 R CB -0.401 29.936 30.300 0.062 0.000 0.864 69 R HN 0.224 nan 8.270 nan 0.000 0.440 70 A N 0.349 123.215 122.820 0.076 0.000 2.019 70 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 70 A C 1.767 179.410 177.584 0.099 0.000 1.164 70 A CA 0.937 53.016 52.037 0.069 0.000 0.644 70 A CB -0.492 18.543 19.000 0.058 0.000 0.805 70 A HN 0.435 nan 8.150 nan 0.000 0.449 71 Y N -0.052 120.227 120.300 -0.036 0.000 2.529 71 Y HA 0.293 4.843 4.550 -0.000 0.000 0.290 71 Y C 1.572 177.473 175.900 0.003 0.000 1.177 71 Y CA 0.441 58.497 58.100 -0.074 0.000 1.305 71 Y CB -0.149 38.186 38.460 -0.208 0.000 1.047 71 Y HN 0.455 nan 8.280 nan 0.000 0.522 72 G N -0.663 108.149 108.800 0.020 0.000 2.176 72 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.232 72 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.232 72 G C -0.087 174.945 174.900 0.220 0.000 0.986 72 G CA 0.196 45.323 45.100 0.044 0.000 0.643 72 G HN 0.457 nan 8.290 nan 0.000 0.522 73 H N -0.571 118.512 119.070 0.022 0.000 2.517 73 H HA 0.674 5.230 4.556 -0.000 0.000 0.346 73 H C 1.189 176.541 175.328 0.041 0.000 1.222 73 H CA 0.223 56.300 56.048 0.049 0.000 1.314 73 H CB 0.582 30.419 29.762 0.125 0.000 1.609 73 H HN 0.301 nan 8.280 nan 0.000 0.571 74 Q N -0.350 119.529 119.800 0.133 0.000 2.494 74 Q HA -0.209 4.131 4.340 -0.000 0.000 0.272 74 Q C -0.532 175.497 176.000 0.048 0.000 1.145 74 Q CA 0.806 56.656 55.803 0.077 0.000 0.943 74 Q CB -0.765 28.027 28.738 0.090 0.000 1.338 74 Q HN 0.562 nan 8.270 nan 0.000 0.492 75 K N -0.942 119.477 120.400 0.031 0.000 3.012 75 K HA 0.248 4.568 4.320 -0.000 0.000 0.207 75 K C 0.386 176.987 176.600 0.002 0.000 1.130 75 K CA 0.243 56.541 56.287 0.019 0.000 1.021 75 K CB 1.152 33.667 32.500 0.024 0.000 0.736 75 K HN 0.232 nan 8.250 nan 0.000 0.448 76 G N 0.099 108.895 108.800 -0.006 0.000 2.599 76 G HA2 0.312 4.272 3.960 -0.000 0.000 0.264 76 G HA3 0.312 4.272 3.960 -0.000 0.000 0.264 76 G C 1.104 176.000 174.900 -0.007 0.000 1.200 76 G CA -0.061 45.030 45.100 -0.014 0.000 0.896 76 G HN 0.157 nan 8.290 nan 0.000 0.536 77 A N -0.142 122.673 122.820 -0.009 0.000 1.997 77 A HA -0.039 4.281 4.320 -0.000 0.000 0.221 77 A C 2.435 180.017 177.584 -0.003 0.000 1.172 77 A CA 2.362 54.396 52.037 -0.006 0.000 0.645 77 A CB -0.795 18.201 19.000 -0.007 0.000 0.813 77 A HN 1.186 nan 8.150 nan 0.000 0.454 78 G N -1.985 106.813 108.800 -0.004 0.000 2.848 78 G HA2 0.169 4.128 3.960 -0.000 0.000 0.208 78 G HA3 0.169 4.128 3.960 -0.000 0.000 0.208 78 G C 1.133 176.034 174.900 0.002 0.000 1.152 78 G CA 0.978 46.077 45.100 -0.002 0.000 0.789 78 G HN 0.482 nan 8.290 nan 0.000 0.531 79 S N -0.674 115.028 115.700 0.003 0.000 2.603 79 S HA 0.242 4.712 4.470 -0.000 0.000 0.232 79 S C 0.800 175.404 174.600 0.007 0.000 1.016 79 S CA -0.528 57.676 58.200 0.007 0.000 0.976 79 S CB 0.655 63.861 63.200 0.011 0.000 0.921 79 S HN 0.305 nan 8.310 nan 0.000 0.516 80 R N 1.168 121.671 120.500 0.004 0.000 2.254 80 R HA 0.395 4.735 4.340 -0.000 0.000 0.318 80 R C 0.479 176.782 176.300 0.004 0.000 1.031 80 R CA -0.257 55.846 56.100 0.005 0.000 0.905 80 R CB 0.798 31.100 30.300 0.003 0.000 1.050 80 R HN -0.114 nan 8.270 nan 0.000 0.456 81 K N 1.124 121.527 120.400 0.005 0.000 2.329 81 K HA 0.182 4.502 4.320 -0.000 0.000 0.198 81 K C 0.655 177.258 176.600 0.003 0.000 1.085 81 K CA 0.461 56.751 56.287 0.004 0.000 0.961 81 K CB 0.634 33.137 32.500 0.005 0.000 0.971 81 K HN 0.694 nan 8.250 nan 0.000 0.502 82 G N 0.576 109.379 108.800 0.004 0.000 2.451 82 G HA2 0.298 4.258 3.960 -0.000 0.000 0.303 82 G HA3 0.298 4.258 3.960 -0.000 0.000 0.303 82 G C -0.848 174.054 174.900 0.003 0.000 1.166 82 G CA -0.418 44.684 45.100 0.004 0.000 0.884 82 G HN 0.025 nan 8.290 nan 0.000 0.514 83 K N 0.033 120.435 120.400 0.002 0.000 2.336 83 K HA 0.351 4.671 4.320 -0.000 0.000 0.262 83 K C 1.518 178.119 176.600 0.003 0.000 0.992 83 K CA 0.708 56.996 56.287 0.001 0.000 0.927 83 K CB 0.690 33.191 32.500 0.000 0.000 0.956 83 K HN 0.396 nan 8.250 nan 0.000 0.495 84 A N 2.455 125.277 122.820 0.002 0.000 1.865 84 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 84 A C 1.971 179.558 177.584 0.006 0.000 1.191 84 A CA 2.094 54.133 52.037 0.004 0.000 0.623 84 A CB -1.400 17.602 19.000 0.002 0.000 0.826 84 A HN 0.855 nan 8.150 nan 0.000 0.444 85 G N -1.383 107.419 108.800 0.004 0.000 2.653 85 G HA2 0.158 4.118 3.960 -0.000 0.000 0.212 85 G HA3 0.158 4.118 3.960 -0.000 0.000 0.212 85 G C 1.246 176.151 174.900 0.008 0.000 1.138 85 G CA 1.178 46.281 45.100 0.006 0.000 0.782 85 G HN 0.803 nan 8.290 nan 0.000 0.535 86 A N 0.354 123.178 122.820 0.007 0.000 2.014 86 A HA 0.285 4.605 4.320 -0.000 0.000 0.210 86 A C 2.329 179.919 177.584 0.009 0.000 1.188 86 A CA 0.465 52.506 52.037 0.007 0.000 0.731 86 A CB -0.005 18.998 19.000 0.005 0.000 0.858 86 A HN 0.287 nan 8.150 nan 0.000 0.464 87 R N -0.975 119.530 120.500 0.009 0.000 2.153 87 R HA 0.062 4.402 4.340 -0.000 0.000 0.218 87 R C 0.642 176.949 176.300 0.012 0.000 1.072 87 R CA 1.010 57.116 56.100 0.010 0.000 0.990 87 R CB 0.119 30.425 30.300 0.009 0.000 0.889 87 R HN 0.581 nan 8.270 nan 0.000 0.452 88 Q N 0.689 120.498 119.800 0.014 0.000 2.309 88 Q HA 0.118 4.458 4.340 -0.000 0.000 0.254 88 Q C -1.568 174.445 176.000 0.021 0.000 0.938 88 Q CA -0.357 55.456 55.803 0.018 0.000 0.789 88 Q CB 1.373 30.122 28.738 0.019 0.000 1.313 88 Q HN 0.118 nan 8.270 nan 0.000 0.438 89 N N 2.121 120.835 118.700 0.024 0.000 2.438 89 N HA -0.042 4.698 4.740 -0.000 0.000 0.267 89 N C 1.088 176.623 175.510 0.042 0.000 1.222 89 N CA 0.551 53.618 53.050 0.028 0.000 0.930 89 N CB 0.812 39.316 38.487 0.029 0.000 1.083 89 N HN 0.756 nan 8.380 nan 0.000 0.476 90 S N 4.290 120.013 115.700 0.038 0.000 2.370 90 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 90 S C 1.787 176.443 174.600 0.092 0.000 1.033 90 S CA 0.710 58.942 58.200 0.054 0.000 1.011 90 S CB -0.186 63.030 63.200 0.026 0.000 0.852 90 S HN 0.588 nan 8.310 nan 0.000 0.457 91 K N 1.318 121.762 120.400 0.073 0.000 2.009 91 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 91 K C 2.237 178.939 176.600 0.171 0.000 1.049 91 K CA 1.970 58.324 56.287 0.113 0.000 0.929 91 K CB -0.526 32.014 32.500 0.066 0.000 0.714 91 K HN 0.638 nan 8.250 nan 0.000 0.440 92 E N 0.275 120.538 120.200 0.105 0.000 2.085 92 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 92 E C 1.801 178.450 176.600 0.082 0.000 0.994 92 E CA 1.542 57.991 56.400 0.083 0.000 0.801 92 E CB -0.140 29.590 29.700 0.050 0.000 0.743 92 E HN 0.333 nan 8.360 nan 0.000 0.453 93 D N 0.188 120.643 120.400 0.093 0.000 2.144 93 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 93 D C 1.551 177.917 176.300 0.110 0.000 0.984 93 D CA 1.038 55.087 54.000 0.081 0.000 0.834 93 D CB -0.158 40.691 40.800 0.081 0.000 0.955 93 D HN 0.349 nan 8.370 nan 0.000 0.465 94 W N 1.502 122.795 121.300 -0.012 0.000 2.388 94 W HA -0.089 4.571 4.660 -0.000 0.000 0.294 94 W C 1.455 177.965 176.519 -0.016 0.000 1.212 94 W CA 0.989 58.324 57.345 -0.017 0.000 1.271 94 W CB -0.202 29.245 29.460 -0.023 0.000 1.126 94 W HN 0.038 nan 8.180 nan 0.000 0.535 95 E N 0.505 120.661 120.200 -0.073 0.000 2.072 95 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 95 E C 2.403 178.873 176.600 -0.217 0.000 0.985 95 E CA 1.677 57.956 56.400 -0.201 0.000 0.801 95 E CB -0.473 29.230 29.700 0.006 0.000 0.750 95 E HN 0.074 nan 8.360 nan 0.000 0.452 96 S N 0.491 116.122 115.700 -0.115 0.000 2.354 96 S HA -0.206 4.264 4.470 -0.000 0.000 0.219 96 S C 1.908 176.417 174.600 -0.151 0.000 1.035 96 S CA 1.298 59.441 58.200 -0.095 0.000 1.037 96 S CB -0.026 63.149 63.200 -0.042 0.000 0.956 96 S HN 0.131 nan 8.310 nan 0.000 0.428 97 R N 0.378 120.776 120.500 -0.170 0.000 2.127 97 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 97 R C 2.282 178.385 176.300 -0.329 0.000 1.125 97 R CA 1.774 57.756 56.100 -0.196 0.000 0.904 97 R CB -0.848 29.370 30.300 -0.137 0.000 0.831 97 R HN 0.363 nan 8.270 nan 0.000 0.431 98 I N 1.461 121.643 120.570 -0.647 0.000 2.367 98 I HA -0.330 3.840 4.170 -0.000 0.000 0.256 98 I C 2.157 178.014 176.117 -0.434 0.000 1.132 98 I CA 1.630 62.475 61.300 -0.758 0.000 1.397 98 I CB -0.511 36.575 38.000 -1.523 0.000 1.074 98 I HN 0.241 nan 8.210 nan 0.000 0.435 99 R N -0.167 120.133 120.500 -0.334 0.000 2.062 99 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 99 R C 2.353 178.581 176.300 -0.120 0.000 1.128 99 R CA 1.355 57.346 56.100 -0.181 0.000 0.960 99 R CB -0.350 29.871 30.300 -0.132 0.000 0.855 99 R HN 0.397 nan 8.270 nan 0.000 0.432 100 A N 1.281 124.028 122.820 -0.122 0.000 1.859 100 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 100 A C 2.068 179.612 177.584 -0.066 0.000 1.198 100 A CA 1.645 53.636 52.037 -0.077 0.000 0.629 100 A CB -0.709 18.247 19.000 -0.073 0.000 0.830 100 A HN 0.357 nan 8.150 nan 0.000 0.446 101 Q N -0.944 118.799 119.800 -0.095 0.000 2.112 101 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 101 Q C 2.337 178.314 176.000 -0.038 0.000 0.987 101 Q CA 1.944 57.703 55.803 -0.074 0.000 0.858 101 Q CB -0.223 28.465 28.738 -0.084 0.000 0.905 101 Q HN 0.627 nan 8.270 nan 0.000 0.420 102 R N -0.555 119.910 120.500 -0.058 0.000 2.148 102 R HA -0.047 4.293 4.340 -0.000 0.000 0.227 102 R C 2.165 178.542 176.300 0.129 0.000 1.103 102 R CA 1.362 57.491 56.100 0.048 0.000 0.983 102 R CB -0.029 30.280 30.300 0.016 0.000 0.874 102 R HN 0.207 nan 8.270 nan 0.000 0.451 103 T N 0.693 115.280 114.554 0.055 0.000 2.851 103 T HA -0.082 4.268 4.350 -0.000 0.000 0.262 103 T C 1.615 176.350 174.700 0.059 0.000 1.043 103 T CA 1.028 63.161 62.100 0.055 0.000 1.140 103 T CB 0.001 68.878 68.868 0.016 0.000 0.872 103 T HN 0.028 nan 8.240 nan 0.000 0.446 104 K N 1.712 122.134 120.400 0.038 0.000 1.991 104 K HA 0.055 4.375 4.320 -0.000 0.000 0.212 104 K C 2.073 178.718 176.600 0.075 0.000 1.049 104 K CA 1.379 57.684 56.287 0.031 0.000 0.932 104 K CB -0.935 31.563 32.500 -0.003 0.000 0.717 104 K HN 0.272 nan 8.250 nan 0.000 0.441 105 L N 0.200 121.500 121.223 0.128 0.000 2.081 105 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 105 L C 2.751 179.820 176.870 0.332 0.000 1.080 105 L CA 1.557 56.551 54.840 0.257 0.000 0.754 105 L CB -0.463 41.784 42.059 0.314 0.000 0.893 105 L HN 0.272 nan 8.230 nan 0.000 0.433 106 R N 0.326 120.988 120.500 0.270 0.000 2.092 106 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 106 R C 2.172 178.462 176.300 -0.017 0.000 1.119 106 R CA 1.406 57.560 56.100 0.091 0.000 0.970 106 R CB 0.028 30.389 30.300 0.101 0.000 0.864 106 R HN 0.481 nan 8.270 nan 0.000 0.440 107 E N 0.542 120.754 120.200 0.020 0.000 2.015 107 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 107 E C 2.127 178.720 176.600 -0.012 0.000 0.991 107 E CA 1.292 57.689 56.400 -0.004 0.000 0.802 107 E CB -0.249 29.454 29.700 0.006 0.000 0.759 107 E HN 0.303 nan 8.360 nan 0.000 0.447 108 L N 0.824 122.054 121.223 0.012 0.000 2.137 108 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 108 L C 2.799 179.663 176.870 -0.011 0.000 1.085 108 L CA 1.304 56.152 54.840 0.012 0.000 0.760 108 L CB -0.578 41.506 42.059 0.042 0.000 0.893 108 L HN 0.148 nan 8.230 nan 0.000 0.434 109 R N 0.307 120.776 120.500 -0.052 0.000 2.062 109 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 109 R C 2.013 178.244 176.300 -0.116 0.000 1.136 109 R CA 1.913 57.932 56.100 -0.136 0.000 0.948 109 R CB -0.135 29.922 30.300 -0.405 0.000 0.845 109 R HN 0.391 nan 8.270 nan 0.000 0.430 110 D N 0.354 120.686 120.400 -0.113 0.000 2.092 110 D HA -0.245 4.395 4.640 -0.000 0.000 0.193 110 D C 1.613 177.882 176.300 -0.052 0.000 0.994 110 D CA 1.389 55.340 54.000 -0.081 0.000 0.828 110 D CB -0.443 40.317 40.800 -0.067 0.000 0.963 110 D HN 0.468 nan 8.370 nan 0.000 0.450 111 E N 0.537 120.713 120.200 -0.040 0.000 2.333 111 E HA -0.192 4.159 4.350 -0.000 0.000 0.200 111 E C 1.323 177.910 176.600 -0.023 0.000 1.010 111 E CA 1.225 57.610 56.400 -0.026 0.000 0.841 111 E CB -0.166 29.523 29.700 -0.018 0.000 0.757 111 E HN 0.378 nan 8.360 nan 0.000 0.508 112 G N -0.877 107.906 108.800 -0.028 0.000 2.268 112 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.240 112 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.240 112 G C 1.116 176.011 174.900 -0.010 0.000 1.010 112 G CA 0.682 45.769 45.100 -0.021 0.000 0.618 112 G HN 0.367 nan 8.290 nan 0.000 0.516 113 T N 0.855 115.406 114.554 -0.005 0.000 2.685 113 T HA -0.022 4.328 4.350 -0.000 0.000 0.268 113 T C 1.208 175.918 174.700 0.016 0.000 1.034 113 T CA 1.465 63.568 62.100 0.004 0.000 1.149 113 T CB -0.074 68.797 68.868 0.006 0.000 0.860 113 T HN 0.437 nan 8.240 nan 0.000 0.449 114 L N 1.702 122.940 121.223 0.026 0.000 2.317 114 L HA 0.416 4.756 4.340 -0.000 0.000 0.281 114 L C 0.401 177.297 176.870 0.045 0.000 1.024 114 L CA -0.912 53.961 54.840 0.056 0.000 0.810 114 L CB 1.676 43.803 42.059 0.112 0.000 1.240 114 L HN 0.150 nan 8.230 nan 0.000 0.427 115 S N -0.046 115.687 115.700 0.055 0.000 2.601 115 S HA 0.116 4.586 4.470 -0.000 0.000 0.271 115 S C 0.793 175.438 174.600 0.076 0.000 1.305 115 S CA -0.625 57.601 58.200 0.043 0.000 1.022 115 S CB 1.357 64.581 63.200 0.039 0.000 0.940 115 S HN 0.664 nan 8.310 nan 0.000 0.525 116 S N 0.846 116.573 115.700 0.046 0.000 3.150 116 S HA 0.077 4.547 4.470 -0.000 0.000 0.252 116 S C 0.924 175.593 174.600 0.115 0.000 1.061 116 S CA 0.064 58.308 58.200 0.073 0.000 1.201 116 S CB -1.477 61.732 63.200 0.015 0.000 0.905 116 S HN 1.071 nan 8.310 nan 0.000 0.498 117 S N -0.484 115.292 115.700 0.126 0.000 2.699 117 S HA 0.063 4.533 4.470 -0.000 0.000 0.277 117 S C 1.442 176.111 174.600 0.115 0.000 1.062 117 S CA -0.350 57.912 58.200 0.103 0.000 1.116 117 S CB -0.382 62.859 63.200 0.069 0.000 0.977 117 S HN 0.454 nan 8.310 nan 0.000 0.498 118 Q N 0.469 120.347 119.800 0.129 0.000 2.096 118 Q HA 0.051 4.391 4.340 -0.000 0.000 0.197 118 Q C 1.823 177.923 176.000 0.167 0.000 0.964 118 Q CA 1.400 57.282 55.803 0.131 0.000 0.838 118 Q CB -0.479 28.327 28.738 0.114 0.000 0.906 118 Q HN 0.637 nan 8.270 nan 0.000 0.444 119 Y N 2.310 122.650 120.300 0.067 0.000 2.030 119 Y HA -0.336 4.214 4.550 -0.000 0.000 0.274 119 Y C 2.562 178.529 175.900 0.112 0.000 1.153 119 Y CA 2.108 60.255 58.100 0.079 0.000 1.115 119 Y CB -0.232 38.248 38.460 0.035 0.000 0.969 119 Y HN -0.085 nan 8.280 nan 0.000 0.488 120 R N 1.215 121.735 120.500 0.033 0.000 2.115 120 R HA -0.241 4.099 4.340 -0.000 0.000 0.239 120 R C 2.281 178.577 176.300 -0.007 0.000 1.133 120 R CA 2.323 58.386 56.100 -0.062 0.000 0.935 120 R CB -1.394 28.935 30.300 0.048 0.000 0.853 120 R HN 0.651 nan 8.270 nan 0.000 0.433 121 D N -0.342 120.091 120.400 0.055 0.000 2.133 121 D HA -0.208 4.432 4.640 -0.000 0.000 0.192 121 D C 1.920 178.284 176.300 0.106 0.000 1.001 121 D CA 1.927 55.977 54.000 0.083 0.000 0.844 121 D CB -0.012 40.852 40.800 0.107 0.000 0.944 121 D HN 0.330 nan 8.370 nan 0.000 0.447 122 L N -0.419 120.879 121.223 0.124 0.000 2.056 122 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 122 L C 2.660 179.626 176.870 0.159 0.000 1.078 122 L CA 0.955 55.912 54.840 0.194 0.000 0.749 122 L CB -0.680 41.474 42.059 0.159 0.000 0.901 122 L HN 0.156 nan 8.230 nan 0.000 0.433 123 Y N 1.343 121.540 120.300 -0.171 0.000 2.081 123 Y HA -0.351 4.199 4.550 -0.000 0.000 0.280 123 Y C 2.386 178.233 175.900 -0.088 0.000 1.163 123 Y CA 2.030 59.993 58.100 -0.228 0.000 1.135 123 Y CB -0.177 37.966 38.460 -0.528 0.000 0.970 123 Y HN 0.244 nan 8.280 nan 0.000 0.498 124 D N -0.026 120.466 120.400 0.154 0.000 2.218 124 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 124 D C 1.893 178.178 176.300 -0.025 0.000 0.976 124 D CA 1.366 55.413 54.000 0.079 0.000 0.853 124 D CB -0.161 40.690 40.800 0.086 0.000 0.939 124 D HN 0.477 nan 8.370 nan 0.000 0.481 125 K N 0.486 120.862 120.400 -0.040 0.000 2.167 125 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 125 K C 2.117 178.538 176.600 -0.298 0.000 1.052 125 K CA 0.755 56.926 56.287 -0.192 0.000 0.956 125 K CB 0.117 32.461 32.500 -0.260 0.000 0.735 125 K HN -0.007 nan 8.250 nan 0.000 0.451 126 A N 1.159 123.911 122.820 -0.113 0.000 1.873 126 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 126 A C 2.350 179.897 177.584 -0.061 0.000 1.186 126 A CA 1.685 53.694 52.037 -0.047 0.000 0.616 126 A CB -1.047 17.990 19.000 0.061 0.000 0.823 126 A HN 0.389 nan 8.150 nan 0.000 0.442 127 G N -0.953 107.772 108.800 -0.124 0.000 2.535 127 G HA2 0.141 4.101 3.960 -0.000 0.000 0.218 127 G HA3 0.141 4.101 3.960 -0.000 0.000 0.218 127 G C 1.126 176.078 174.900 0.086 0.000 1.122 127 G CA 1.061 46.161 45.100 -0.000 0.000 0.769 127 G HN 0.746 nan 8.290 nan 0.000 0.549 128 G N -0.798 107.993 108.800 -0.015 0.000 3.126 128 G HA2 0.399 4.359 3.960 -0.000 0.000 0.224 128 G HA3 0.399 4.359 3.960 -0.000 0.000 0.224 128 G C 1.028 175.886 174.900 -0.070 0.000 1.142 128 G CA 0.398 45.463 45.100 -0.058 0.000 0.759 128 G HN 1.226 nan 8.290 nan 0.000 0.550 129 G N 0.550 109.357 108.800 0.012 0.000 2.289 129 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.280 129 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.280 129 G C 0.697 175.507 174.900 -0.150 0.000 1.089 129 G CA 0.359 45.485 45.100 0.043 0.000 0.939 129 G HN 0.351 nan 8.290 nan 0.000 0.499 130 E N -1.071 118.886 120.200 -0.406 0.000 2.340 130 E HA 0.160 4.510 4.350 -0.000 0.000 0.194 130 E C 0.621 176.816 176.600 -0.676 0.000 0.996 130 E CA 0.544 56.549 56.400 -0.659 0.000 0.869 130 E CB 0.217 29.283 29.700 -1.056 0.000 0.835 130 E HN 0.643 nan 8.360 nan 0.000 0.493 131 F N 1.308 121.208 119.950 -0.083 0.000 2.426 131 F HA 0.242 4.769 4.527 -0.000 0.000 0.348 131 F C 1.225 177.009 175.800 -0.026 0.000 1.124 131 F CA -1.130 56.828 58.000 -0.070 0.000 1.008 131 F CB 1.388 40.335 39.000 -0.088 0.000 1.139 131 F HN -0.290 nan 8.300 nan 0.000 0.452 132 D N 1.183 121.674 120.400 0.151 0.000 2.127 132 D HA -0.109 4.531 4.640 -0.000 0.000 0.206 132 D C 1.157 177.508 176.300 0.085 0.000 0.989 132 D CA 1.479 55.537 54.000 0.097 0.000 0.877 132 D CB -0.359 40.484 40.800 0.072 0.000 1.042 132 D HN 0.501 nan 8.370 nan 0.000 0.455 133 S N -0.716 115.025 115.700 0.069 0.000 2.758 133 S HA 0.331 4.801 4.470 -0.000 0.000 0.292 133 S C 1.347 175.961 174.600 0.023 0.000 1.131 133 S CA -0.820 57.400 58.200 0.033 0.000 0.997 133 S CB 1.657 64.869 63.200 0.021 0.000 1.111 133 S HN -0.038 nan 8.310 nan 0.000 0.552 134 V N 1.334 121.242 119.914 -0.010 0.000 2.407 134 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 134 V C 2.975 179.044 176.094 -0.041 0.000 1.055 134 V CA 2.353 64.630 62.300 -0.038 0.000 1.049 134 V CB -1.833 29.968 31.823 -0.038 0.000 0.662 134 V HN 0.974 nan 8.190 nan 0.000 0.455 135 A N 0.307 123.118 122.820 -0.015 0.000 1.849 135 A HA -0.368 3.952 4.320 -0.000 0.000 0.217 135 A C 2.073 179.657 177.584 -0.001 0.000 1.202 135 A CA 2.491 54.523 52.037 -0.008 0.000 0.629 135 A CB -1.040 17.963 19.000 0.005 0.000 0.834 135 A HN 0.561 nan 8.150 nan 0.000 0.447 136 D N -0.808 119.610 120.400 0.030 0.000 2.149 136 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 136 D C 1.756 178.082 176.300 0.044 0.000 1.001 136 D CA 1.568 55.612 54.000 0.074 0.000 0.849 136 D CB -0.247 40.625 40.800 0.120 0.000 0.939 136 D HN 0.313 nan 8.370 nan 0.000 0.449 137 L N 0.954 122.123 121.223 -0.090 0.000 1.955 137 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 137 L C 2.032 178.743 176.870 -0.265 0.000 1.072 137 L CA 2.029 56.578 54.840 -0.484 0.000 0.755 137 L CB -0.947 40.808 42.059 -0.507 0.000 0.888 137 L HN 0.081 nan 8.230 nan 0.000 0.432 138 E N -0.544 119.571 120.200 -0.142 0.000 2.065 138 E HA -0.298 4.052 4.350 -0.000 0.000 0.201 138 E C 2.269 178.853 176.600 -0.027 0.000 1.016 138 E CA 1.871 58.227 56.400 -0.074 0.000 0.818 138 E CB -0.255 29.417 29.700 -0.047 0.000 0.749 138 E HN 0.448 nan 8.360 nan 0.000 0.453 139 R N -0.319 120.182 120.500 0.003 0.000 2.140 139 R HA -0.246 4.094 4.340 -0.000 0.000 0.250 139 R C 2.397 178.735 176.300 0.064 0.000 1.150 139 R CA 1.954 58.074 56.100 0.034 0.000 0.966 139 R CB -0.559 29.775 30.300 0.056 0.000 0.869 139 R HN 0.361 nan 8.270 nan 0.000 0.445 140 Y N 1.189 121.471 120.300 -0.031 0.000 2.220 140 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 140 Y C 2.067 177.957 175.900 -0.018 0.000 1.129 140 Y CA 1.285 59.395 58.100 0.016 0.000 1.161 140 Y CB -0.170 38.358 38.460 0.113 0.000 0.997 140 Y HN -0.067 nan 8.280 nan 0.000 0.522 141 I N 0.445 121.032 120.570 0.029 0.000 2.194 141 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 141 I C 0.549 176.595 176.117 -0.118 0.000 1.093 141 I CA 1.563 62.833 61.300 -0.051 0.000 1.355 141 I CB -0.584 37.401 38.000 -0.026 0.000 1.046 141 I HN 0.187 nan 8.210 nan 0.000 0.413 142 D N 2.698 123.047 120.400 -0.085 0.000 2.911 142 D HA 0.295 4.935 4.640 -0.000 0.000 0.233 142 D C 0.736 176.971 176.300 -0.108 0.000 1.134 142 D CA 0.750 54.705 54.000 -0.075 0.000 1.011 142 D CB -0.692 40.081 40.800 -0.044 0.000 1.174 142 D HN 0.377 nan 8.370 nan 0.000 0.440 143 A N 0.000 122.721 122.820 -0.165 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.926 52.037 -0.185 0.000 0.836 143 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486