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 2x9r_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.285 177.300 -0.024 0.000 1.155 2 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 2 P CB 0.000 31.680 31.700 -0.033 0.000 0.726 3 I N -0.914 119.642 120.570 -0.024 0.000 2.294 3 I HA 0.402 4.572 4.170 -0.000 0.000 0.295 3 I C 0.507 176.617 176.117 -0.012 0.000 1.098 3 I CA -0.515 60.776 61.300 -0.016 0.000 1.277 3 I CB 0.369 38.359 38.000 -0.018 0.000 1.434 3 I HN 0.398 nan 8.210 nan 0.000 0.498 4 T N 2.411 116.961 114.554 -0.007 0.000 2.849 4 T HA 0.041 4.391 4.350 -0.000 0.000 0.289 4 T C 0.981 175.679 174.700 -0.003 0.000 1.010 4 T CA -0.252 61.845 62.100 -0.005 0.000 1.161 4 T CB 0.623 69.490 68.868 -0.001 0.000 0.989 4 T HN 0.761 nan 8.240 nan 0.000 0.523 5 K N 2.512 122.911 120.400 -0.003 0.000 2.144 5 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 5 K C 2.134 178.736 176.600 0.003 0.000 1.047 5 K CA 2.199 58.486 56.287 -0.001 0.000 0.927 5 K CB -0.175 32.324 32.500 -0.001 0.000 0.716 5 K HN 0.690 nan 8.250 nan 0.000 0.454 6 E N 0.914 121.117 120.200 0.004 0.000 2.072 6 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 6 E C 1.906 178.512 176.600 0.009 0.000 0.985 6 E CA 1.109 57.513 56.400 0.006 0.000 0.801 6 E CB -0.056 29.647 29.700 0.006 0.000 0.750 6 E HN 0.310 nan 8.360 nan 0.000 0.452 7 E N 0.614 120.819 120.200 0.008 0.000 2.085 7 E HA -0.243 4.106 4.350 -0.000 0.000 0.194 7 E C 1.969 178.578 176.600 0.014 0.000 0.994 7 E CA 1.219 57.626 56.400 0.012 0.000 0.801 7 E CB 0.017 29.722 29.700 0.008 0.000 0.743 7 E HN 0.072 nan 8.360 nan 0.000 0.453 8 K N 0.117 120.522 120.400 0.008 0.000 2.032 8 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 8 K C 2.269 178.878 176.600 0.015 0.000 1.048 8 K CA 1.432 57.723 56.287 0.007 0.000 0.927 8 K CB 0.114 32.614 32.500 -0.000 0.000 0.712 8 K HN 0.023 nan 8.250 nan 0.000 0.441 9 Q N 0.896 120.705 119.800 0.014 0.000 2.084 9 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 9 Q C 1.963 177.979 176.000 0.027 0.000 0.978 9 Q CA 1.437 57.251 55.803 0.018 0.000 0.844 9 Q CB -0.313 28.433 28.738 0.013 0.000 0.898 9 Q HN 0.179 nan 8.270 nan 0.000 0.426 10 K N 0.828 121.245 120.400 0.028 0.000 2.034 10 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 10 K C 1.923 178.562 176.600 0.065 0.000 1.051 10 K CA 1.826 58.134 56.287 0.035 0.000 0.931 10 K CB -0.697 31.823 32.500 0.033 0.000 0.715 10 K HN 0.063 nan 8.250 nan 0.000 0.446 11 V N 1.137 121.102 119.914 0.085 0.000 2.307 11 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 11 V C 2.373 178.576 176.094 0.182 0.000 1.045 11 V CA 2.032 64.430 62.300 0.163 0.000 1.024 11 V CB -0.465 31.411 31.823 0.088 0.000 0.651 11 V HN 0.308 nan 8.190 nan 0.000 0.449 12 I N -0.148 120.475 120.570 0.088 0.000 2.052 12 I HA -0.366 3.804 4.170 -0.000 0.000 0.235 12 I C 2.657 178.809 176.117 0.057 0.000 1.046 12 I CA 1.900 63.237 61.300 0.062 0.000 1.308 12 I CB -0.647 37.368 38.000 0.024 0.000 1.031 12 I HN 0.261 nan 8.210 nan 0.000 0.395 13 Q N 0.253 120.072 119.800 0.032 0.000 2.297 13 Q HA -0.255 4.085 4.340 -0.000 0.000 0.208 13 Q C 1.912 177.904 176.000 -0.012 0.000 0.981 13 Q CA 1.529 57.335 55.803 0.006 0.000 0.876 13 Q CB -0.226 28.515 28.738 0.005 0.000 0.921 13 Q HN 0.422 nan 8.270 nan 0.000 0.446 14 E N -0.911 119.299 120.200 0.016 0.000 2.046 14 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 14 E C 0.510 176.962 176.600 -0.246 0.000 0.982 14 E CA 1.120 57.468 56.400 -0.085 0.000 0.800 14 E CB -0.040 29.667 29.700 0.011 0.000 0.756 14 E HN 0.381 nan 8.360 nan 0.000 0.449 15 F N 0.171 120.094 119.950 -0.044 0.000 2.678 15 F HA 0.483 5.010 4.527 -0.000 0.000 0.305 15 F C 0.672 176.424 175.800 -0.081 0.000 1.090 15 F CA 0.048 58.016 58.000 -0.052 0.000 1.272 15 F CB 0.085 39.058 39.000 -0.044 0.000 1.060 15 F HN -0.021 nan 8.300 nan 0.000 0.576 16 A N 0.670 123.502 122.820 0.020 0.000 2.445 16 A HA 0.250 4.570 4.320 -0.000 0.000 0.242 16 A C 1.401 178.886 177.584 -0.165 0.000 1.075 16 A CA -0.416 51.557 52.037 -0.106 0.000 0.777 16 A CB 0.565 19.480 19.000 -0.142 0.000 1.013 16 A HN 0.134 nan 8.150 nan 0.000 0.493 17 R N 0.760 121.081 120.500 -0.299 0.000 2.070 17 R HA -0.015 4.325 4.340 -0.000 0.000 0.227 17 R C 0.369 176.576 176.300 -0.155 0.000 1.147 17 R CA 1.428 57.393 56.100 -0.226 0.000 0.924 17 R CB -1.145 29.010 30.300 -0.242 0.000 0.827 17 R HN 0.790 nan 8.270 nan 0.000 0.431 18 F N 0.221 120.184 119.950 0.021 0.000 2.507 18 F HA 0.625 5.152 4.527 0.000 0.000 0.327 18 F C -2.553 173.255 175.800 0.013 0.000 1.068 18 F CA -4.220 53.788 58.000 0.013 0.000 0.965 18 F CB -0.306 38.702 39.000 0.014 0.000 1.192 18 F HN -0.191 nan 8.300 nan 0.000 0.476 19 P HA 0.276 nan 4.420 nan 0.000 0.263 19 P C 0.673 178.159 177.300 0.310 0.000 1.195 19 P CA 1.433 64.643 63.100 0.182 0.000 0.762 19 P CB 0.652 32.427 31.700 0.126 0.000 0.799 20 G N 2.740 111.653 108.800 0.188 0.000 2.231 20 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.206 20 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.206 20 G C 0.175 175.203 174.900 0.213 0.000 0.996 20 G CA -0.268 44.968 45.100 0.225 0.000 0.645 20 G HN 0.605 nan 8.290 nan 0.000 0.498 21 D N 1.808 122.173 120.400 -0.059 0.000 2.359 21 D HA 0.376 5.016 4.640 -0.000 0.000 0.273 21 D C 1.731 177.953 176.300 -0.130 0.000 1.362 21 D CA 1.121 54.898 54.000 -0.372 0.000 1.010 21 D CB 0.626 40.796 40.800 -1.050 0.000 1.090 21 D HN 0.350 nan 8.370 nan 0.000 0.521 22 T N 0.872 115.420 114.554 -0.011 0.000 2.755 22 T HA 0.094 4.444 4.350 -0.000 0.000 0.251 22 T C 1.523 176.215 174.700 -0.013 0.000 1.044 22 T CA 1.098 63.197 62.100 -0.001 0.000 1.154 22 T CB -0.496 68.388 68.868 0.028 0.000 0.866 22 T HN 0.275 nan 8.240 nan 0.000 0.416 23 G N 0.942 109.744 108.800 0.003 0.000 2.713 23 G HA2 0.320 4.280 3.960 -0.000 0.000 0.170 23 G HA3 0.320 4.280 3.960 -0.000 0.000 0.170 23 G C 0.504 175.394 174.900 -0.015 0.000 1.724 23 G CA 0.934 46.033 45.100 -0.001 0.000 0.892 23 G HN 1.553 nan 8.290 nan 0.000 0.376 24 S N -3.625 112.075 115.700 0.000 0.000 3.522 24 S HA -0.174 4.296 4.470 -0.000 0.000 0.829 24 S C 1.111 175.720 174.600 0.014 0.000 1.219 24 S CA 1.024 59.226 58.200 0.003 0.000 1.016 24 S CB -1.276 61.892 63.200 -0.053 0.000 0.587 24 S HN 0.854 nan 8.310 nan 0.000 0.357 25 T N 3.296 117.880 114.554 0.049 0.000 2.671 25 T HA 0.005 4.355 4.350 -0.000 0.000 0.250 25 T C 1.675 176.402 174.700 0.045 0.000 1.068 25 T CA 1.390 63.531 62.100 0.070 0.000 1.177 25 T CB -0.678 68.283 68.868 0.155 0.000 0.876 25 T HN 0.770 nan 8.240 nan 0.000 0.405 26 E N 0.844 121.079 120.200 0.060 0.000 2.200 26 E HA -0.195 4.155 4.350 -0.000 0.000 0.211 26 E C 2.242 178.853 176.600 0.018 0.000 1.048 26 E CA 1.525 57.959 56.400 0.057 0.000 0.851 26 E CB -0.622 29.133 29.700 0.092 0.000 0.747 26 E HN 0.289 nan 8.360 nan 0.000 0.462 27 V N 0.940 120.863 119.914 0.014 0.000 2.346 27 V HA -0.228 3.892 4.120 -0.000 0.000 0.244 27 V C 2.399 178.463 176.094 -0.051 0.000 1.037 27 V CA 1.730 64.025 62.300 -0.007 0.000 1.029 27 V CB -0.598 31.221 31.823 -0.007 0.000 0.663 27 V HN 0.195 nan 8.190 nan 0.000 0.454 28 Q N -0.234 119.546 119.800 -0.033 0.000 2.112 28 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 28 Q C 2.337 178.303 176.000 -0.058 0.000 0.987 28 Q CA 2.260 58.041 55.803 -0.037 0.000 0.858 28 Q CB -0.338 28.388 28.738 -0.020 0.000 0.905 28 Q HN 0.554 nan 8.270 nan 0.000 0.420 29 V N 0.720 120.597 119.914 -0.061 0.000 2.214 29 V HA -0.349 3.771 4.120 -0.000 0.000 0.245 29 V C 2.284 178.285 176.094 -0.154 0.000 1.047 29 V CA 1.989 64.238 62.300 -0.084 0.000 0.998 29 V CB -1.247 30.532 31.823 -0.073 0.000 0.633 29 V HN 0.502 nan 8.190 nan 0.000 0.446 30 A N -0.244 122.414 122.820 -0.269 0.000 1.971 30 A HA -0.248 4.072 4.320 -0.000 0.000 0.222 30 A C 2.190 179.632 177.584 -0.236 0.000 1.182 30 A CA 2.174 53.962 52.037 -0.415 0.000 0.649 30 A CB -0.669 17.869 19.000 -0.770 0.000 0.818 30 A HN 0.442 nan 8.150 nan 0.000 0.458 31 L N -0.952 120.181 121.223 -0.150 0.000 2.046 31 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 31 L C 2.625 179.447 176.870 -0.080 0.000 1.077 31 L CA 1.658 56.443 54.840 -0.091 0.000 0.747 31 L CB -1.264 40.758 42.059 -0.061 0.000 0.896 31 L HN 0.451 nan 8.230 nan 0.000 0.432 32 L N -0.955 120.220 121.223 -0.081 0.000 2.005 32 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 32 L C 2.541 179.369 176.870 -0.070 0.000 1.072 32 L CA 1.403 56.204 54.840 -0.064 0.000 0.744 32 L CB -0.960 41.066 42.059 -0.055 0.000 0.895 32 L HN 0.231 nan 8.230 nan 0.000 0.433 33 T N 0.627 115.124 114.554 -0.094 0.000 2.685 33 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 33 T C 1.772 176.427 174.700 -0.075 0.000 1.034 33 T CA 1.875 63.919 62.100 -0.092 0.000 1.149 33 T CB -0.353 68.431 68.868 -0.139 0.000 0.860 33 T HN 0.132 nan 8.240 nan 0.000 0.449 34 L N 1.144 122.317 121.223 -0.083 0.000 2.005 34 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 34 L C 2.502 179.349 176.870 -0.038 0.000 1.072 34 L CA 1.661 56.468 54.840 -0.055 0.000 0.744 34 L CB -0.531 41.496 42.059 -0.052 0.000 0.895 34 L HN 0.050 nan 8.230 nan 0.000 0.433 35 R N -0.344 120.131 120.500 -0.041 0.000 2.103 35 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 35 R C 2.245 178.529 176.300 -0.026 0.000 1.142 35 R CA 2.028 58.107 56.100 -0.034 0.000 0.960 35 R CB -0.688 29.590 30.300 -0.037 0.000 0.858 35 R HN 0.440 nan 8.270 nan 0.000 0.439 36 I N 1.313 121.865 120.570 -0.029 0.000 2.058 36 I HA -0.325 3.845 4.170 -0.000 0.000 0.235 36 I C 1.677 177.790 176.117 -0.006 0.000 1.053 36 I CA 1.674 62.962 61.300 -0.021 0.000 1.313 36 I CB -0.602 37.380 38.000 -0.029 0.000 1.039 36 I HN 0.280 nan 8.210 nan 0.000 0.396 37 N N 0.273 118.967 118.700 -0.009 0.000 2.417 37 N HA -0.187 4.553 4.740 -0.000 0.000 0.187 37 N C 1.841 177.361 175.510 0.016 0.000 1.027 37 N CA 0.523 53.575 53.050 0.003 0.000 0.891 37 N CB -0.036 38.448 38.487 -0.004 0.000 0.956 37 N HN 0.320 nan 8.380 nan 0.000 0.442 38 R N 0.708 121.215 120.500 0.011 0.000 2.080 38 R HA 0.087 4.427 4.340 -0.000 0.000 0.222 38 R C 2.173 178.502 176.300 0.048 0.000 1.107 38 R CA 0.298 56.410 56.100 0.020 0.000 0.980 38 R CB -0.589 29.709 30.300 -0.002 0.000 0.879 38 R HN 0.274 nan 8.270 nan 0.000 0.439 39 L N 0.662 121.910 121.223 0.041 0.000 2.131 39 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 39 L C 2.262 179.204 176.870 0.120 0.000 1.087 39 L CA 1.191 56.082 54.840 0.086 0.000 0.767 39 L CB -0.479 41.605 42.059 0.041 0.000 0.917 39 L HN 0.159 nan 8.230 nan 0.000 0.441 40 S N -0.178 115.563 115.700 0.068 0.000 2.374 40 S HA -0.267 4.203 4.470 -0.000 0.000 0.227 40 S C 1.768 176.411 174.600 0.072 0.000 1.037 40 S CA 1.944 60.181 58.200 0.063 0.000 1.024 40 S CB -0.002 63.219 63.200 0.036 0.000 0.861 40 S HN 0.453 nan 8.310 nan 0.000 0.456 41 E N 0.077 120.322 120.200 0.075 0.000 2.046 41 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 41 E C 1.837 178.498 176.600 0.102 0.000 0.982 41 E CA 1.552 57.996 56.400 0.074 0.000 0.800 41 E CB -0.518 29.222 29.700 0.067 0.000 0.756 41 E HN 0.794 nan 8.360 nan 0.000 0.449 42 H N 0.278 119.374 119.070 0.043 0.000 2.265 42 H HA -0.130 4.426 4.556 -0.000 0.000 0.295 42 H C 1.899 177.294 175.328 0.112 0.000 1.084 42 H CA 2.268 58.345 56.048 0.049 0.000 1.261 42 H CB -0.497 29.246 29.762 -0.031 0.000 1.360 42 H HN 0.157 nan 8.280 nan 0.000 0.487 43 L N 0.113 121.272 121.223 -0.107 0.000 2.079 43 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 43 L C 2.715 179.550 176.870 -0.057 0.000 1.081 43 L CA 1.828 56.601 54.840 -0.112 0.000 0.752 43 L CB -0.535 41.577 42.059 0.088 0.000 0.896 43 L HN 0.341 nan 8.230 nan 0.000 0.433 44 K N -0.277 120.121 120.400 -0.004 0.000 2.360 44 K HA -0.142 4.178 4.320 -0.000 0.000 0.201 44 K C 1.656 178.244 176.600 -0.021 0.000 1.046 44 K CA 0.947 57.236 56.287 0.003 0.000 0.940 44 K CB 0.211 32.724 32.500 0.021 0.000 0.748 44 K HN 0.165 nan 8.250 nan 0.000 0.465 45 V N -0.770 119.130 119.914 -0.025 0.000 3.212 45 V HA 0.010 4.130 4.120 -0.000 0.000 0.244 45 V C -0.135 175.840 176.094 -0.198 0.000 1.151 45 V CA 0.411 62.674 62.300 -0.062 0.000 1.119 45 V CB 0.103 31.941 31.823 0.025 0.000 0.838 45 V HN 0.183 nan 8.190 nan 0.000 0.470 46 H N 0.183 119.090 119.070 -0.272 0.000 2.410 46 H HA 0.359 4.915 4.556 0.000 0.000 0.232 46 H C 1.014 176.200 175.328 -0.236 0.000 1.535 46 H CA -0.431 55.457 56.048 -0.267 0.000 1.310 46 H CB 0.312 29.842 29.762 -0.387 0.000 1.518 46 H HN 0.178 nan 8.280 nan 0.000 0.545 47 K N 0.814 121.159 120.400 -0.092 0.000 2.063 47 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 47 K C 1.447 177.943 176.600 -0.174 0.000 1.048 47 K CA 0.902 57.138 56.287 -0.085 0.000 0.928 47 K CB 0.218 32.684 32.500 -0.056 0.000 0.713 47 K HN 0.128 nan 8.250 nan 0.000 0.442 48 K N 1.286 121.563 120.400 -0.205 0.000 2.442 48 K HA -0.069 4.251 4.320 -0.000 0.000 0.198 48 K C 0.296 176.554 176.600 -0.569 0.000 1.042 48 K CA 0.547 56.590 56.287 -0.406 0.000 0.958 48 K CB -0.337 32.056 32.500 -0.178 0.000 0.766 48 K HN 0.149 nan 8.250 nan 0.000 0.474 49 D N 1.385 121.633 120.400 -0.254 0.000 2.441 49 D HA -0.054 4.586 4.640 -0.000 0.000 0.243 49 D C 0.659 176.945 176.300 -0.023 0.000 1.257 49 D CA 0.134 54.094 54.000 -0.067 0.000 1.027 49 D CB 0.170 41.023 40.800 0.088 0.000 1.084 49 D HN 0.137 nan 8.370 nan 0.000 0.514 50 H N 2.251 121.439 119.070 0.197 0.000 2.470 50 H HA -0.042 4.514 4.556 -0.000 0.000 0.289 50 H C 1.187 176.603 175.328 0.147 0.000 1.033 50 H CA 0.785 56.907 56.048 0.123 0.000 1.331 50 H CB 0.174 29.944 29.762 0.013 0.000 1.414 50 H HN 0.570 nan 8.280 nan 0.000 0.545 51 H N 0.365 119.544 119.070 0.182 0.000 2.321 51 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 51 H C 2.379 177.779 175.328 0.120 0.000 1.087 51 H CA 1.571 57.697 56.048 0.131 0.000 1.319 51 H CB -0.076 29.736 29.762 0.084 0.000 1.379 51 H HN 0.121 nan 8.280 nan 0.000 0.501 52 S N -0.216 115.640 115.700 0.261 0.000 2.399 52 S HA -0.219 4.251 4.470 -0.000 0.000 0.231 52 S C 2.000 176.700 174.600 0.167 0.000 1.022 52 S CA 1.132 59.438 58.200 0.176 0.000 0.983 52 S CB -0.301 63.018 63.200 0.199 0.000 0.803 52 S HN 0.604 nan 8.310 nan 0.000 0.480 53 H N 1.955 121.101 119.070 0.126 0.000 2.353 53 H HA -0.022 4.534 4.556 0.000 0.000 0.300 53 H C 2.442 177.809 175.328 0.065 0.000 1.090 53 H CA 1.637 57.745 56.048 0.100 0.000 1.327 53 H CB -0.170 29.667 29.762 0.125 0.000 1.383 53 H HN 0.294 nan 8.280 nan 0.000 0.508 54 R N 0.315 120.872 120.500 0.096 0.000 2.091 54 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 54 R C 2.599 178.874 176.300 -0.042 0.000 1.136 54 R CA 1.422 57.532 56.100 0.017 0.000 0.959 54 R CB -0.666 29.658 30.300 0.040 0.000 0.856 54 R HN 0.414 nan 8.270 nan 0.000 0.437 55 G N 1.594 110.390 108.800 -0.007 0.000 2.469 55 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 55 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 55 G C 1.335 176.200 174.900 -0.057 0.000 1.150 55 G CA 0.830 45.919 45.100 -0.018 0.000 0.763 55 G HN 0.331 nan 8.290 nan 0.000 0.561 56 L N 0.624 121.788 121.223 -0.098 0.000 2.017 56 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 56 L C 2.781 179.559 176.870 -0.153 0.000 1.073 56 L CA 1.413 56.174 54.840 -0.132 0.000 0.745 56 L CB -0.639 41.307 42.059 -0.189 0.000 0.894 56 L HN 0.237 nan 8.230 nan 0.000 0.432 57 L N -1.395 119.695 121.223 -0.222 0.000 2.051 57 L HA -0.316 4.024 4.340 -0.000 0.000 0.214 57 L C 2.572 179.397 176.870 -0.076 0.000 1.076 57 L CA 1.987 56.738 54.840 -0.148 0.000 0.758 57 L CB -0.527 41.459 42.059 -0.122 0.000 0.890 57 L HN 0.387 nan 8.230 nan 0.000 0.433 58 M N -1.376 118.186 119.600 -0.062 0.000 2.077 58 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 58 M C 2.413 178.691 176.300 -0.037 0.000 1.070 58 M CA 1.779 57.056 55.300 -0.039 0.000 1.125 58 M CB -0.352 32.231 32.600 -0.029 0.000 1.339 58 M HN 0.205 nan 8.290 nan 0.000 0.409 59 M N -0.192 119.383 119.600 -0.042 0.000 2.149 59 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 59 M C 2.058 178.337 176.300 -0.035 0.000 1.064 59 M CA 1.221 56.499 55.300 -0.038 0.000 1.102 59 M CB -0.521 32.055 32.600 -0.040 0.000 1.369 59 M HN 0.140 nan 8.290 nan 0.000 0.408 60 V N -0.265 119.626 119.914 -0.039 0.000 2.548 60 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 60 V C 2.501 178.585 176.094 -0.017 0.000 1.055 60 V CA 1.898 64.180 62.300 -0.030 0.000 1.065 60 V CB -1.514 30.288 31.823 -0.035 0.000 0.681 60 V HN 0.603 nan 8.190 nan 0.000 0.462 61 G N -0.769 108.019 108.800 -0.019 0.000 2.434 61 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.214 61 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.214 61 G C 1.491 176.388 174.900 -0.005 0.000 1.202 61 G CA 0.945 46.039 45.100 -0.010 0.000 0.788 61 G HN 0.446 nan 8.290 nan 0.000 0.539 62 Q N 0.280 120.073 119.800 -0.011 0.000 2.112 62 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 62 Q C 2.502 178.502 176.000 -0.001 0.000 0.987 62 Q CA 2.053 57.850 55.803 -0.010 0.000 0.858 62 Q CB -0.322 28.405 28.738 -0.019 0.000 0.905 62 Q HN 0.538 nan 8.270 nan 0.000 0.420 63 R N -0.429 120.068 120.500 -0.004 0.000 2.096 63 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 63 R C 2.273 178.590 176.300 0.028 0.000 1.127 63 R CA 1.600 57.702 56.100 0.003 0.000 0.968 63 R CB -0.177 30.116 30.300 -0.011 0.000 0.861 63 R HN 0.231 nan 8.270 nan 0.000 0.440 64 R N 0.110 120.625 120.500 0.024 0.000 2.064 64 R HA -0.119 4.221 4.340 -0.000 0.000 0.228 64 R C 2.152 178.480 176.300 0.047 0.000 1.144 64 R CA 1.802 57.924 56.100 0.038 0.000 0.932 64 R CB -0.177 30.137 30.300 0.024 0.000 0.833 64 R HN 0.082 nan 8.270 nan 0.000 0.429 65 R N 0.189 120.708 120.500 0.032 0.000 2.140 65 R HA -0.193 4.147 4.340 -0.000 0.000 0.250 65 R C 2.156 178.498 176.300 0.070 0.000 1.150 65 R CA 1.750 57.872 56.100 0.037 0.000 0.966 65 R CB -0.657 29.650 30.300 0.013 0.000 0.869 65 R HN 0.225 nan 8.270 nan 0.000 0.445 66 L N -0.488 120.777 121.223 0.070 0.000 2.049 66 L HA -0.020 4.320 4.340 -0.000 0.000 0.203 66 L C 2.078 179.049 176.870 0.168 0.000 1.074 66 L CA 1.400 56.310 54.840 0.118 0.000 0.749 66 L CB -0.609 41.494 42.059 0.073 0.000 0.907 66 L HN 0.123 nan 8.230 nan 0.000 0.439 67 L N -0.671 120.636 121.223 0.140 0.000 2.263 67 L HA -0.256 4.084 4.340 -0.000 0.000 0.216 67 L C 2.734 179.683 176.870 0.132 0.000 1.111 67 L CA 1.051 56.015 54.840 0.206 0.000 0.773 67 L CB -0.397 41.798 42.059 0.226 0.000 0.906 67 L HN 0.320 nan 8.230 nan 0.000 0.439 68 R N -0.778 119.770 120.500 0.080 0.000 2.055 68 R HA -0.205 4.135 4.340 -0.000 0.000 0.226 68 R C 2.490 178.792 176.300 0.003 0.000 1.135 68 R CA 1.368 57.471 56.100 0.005 0.000 0.959 68 R CB -0.418 29.899 30.300 0.030 0.000 0.854 68 R HN 0.218 nan 8.270 nan 0.000 0.431 69 Y N 1.345 121.628 120.300 -0.028 0.000 2.070 69 Y HA -0.285 4.265 4.550 -0.000 0.000 0.280 69 Y C 1.946 177.831 175.900 -0.024 0.000 1.148 69 Y CA 1.837 59.923 58.100 -0.022 0.000 1.125 69 Y CB -0.684 37.773 38.460 -0.004 0.000 0.975 69 Y HN 0.172 nan 8.280 nan 0.000 0.492 70 L N 1.219 122.405 121.223 -0.062 0.000 2.089 70 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 70 L C 2.429 179.192 176.870 -0.180 0.000 1.079 70 L CA 2.514 57.283 54.840 -0.117 0.000 0.758 70 L CB -1.300 40.842 42.059 0.138 0.000 0.891 70 L HN 0.621 nan 8.230 nan 0.000 0.433 71 Q N -0.836 118.800 119.800 -0.273 0.000 2.123 71 Q HA -0.234 4.106 4.340 -0.000 0.000 0.199 71 Q C 2.442 178.264 176.000 -0.297 0.000 0.966 71 Q CA 1.434 56.967 55.803 -0.449 0.000 0.845 71 Q CB -0.107 28.128 28.738 -0.838 0.000 0.907 71 Q HN 0.580 nan 8.270 nan 0.000 0.439 72 R N -0.017 120.319 120.500 -0.274 0.000 2.070 72 R HA -0.144 4.196 4.340 -0.000 0.000 0.233 72 R C 1.934 178.097 176.300 -0.229 0.000 1.137 72 R CA 1.719 57.690 56.100 -0.216 0.000 0.945 72 R CB 0.028 30.224 30.300 -0.172 0.000 0.845 72 R HN 0.221 nan 8.270 nan 0.000 0.430 73 E N -0.092 119.889 120.200 -0.364 0.000 2.152 73 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 73 E C -0.225 176.263 176.600 -0.186 0.000 0.983 73 E CA 0.829 57.040 56.400 -0.315 0.000 0.818 73 E CB 0.153 29.526 29.700 -0.545 0.000 0.758 73 E HN 0.260 nan 8.360 nan 0.000 0.467 74 D N -1.003 119.296 120.400 -0.168 0.000 2.445 74 D HA 0.079 4.719 4.640 -0.000 0.000 0.236 74 D C -2.058 174.224 176.300 -0.029 0.000 1.315 74 D CA -1.484 52.472 54.000 -0.074 0.000 0.924 74 D CB 1.234 42.010 40.800 -0.041 0.000 1.447 74 D HN -0.198 nan 8.370 nan 0.000 0.532 75 P HA -0.197 nan 4.420 nan 0.000 0.216 75 P C 1.169 178.529 177.300 0.100 0.000 1.150 75 P CA 0.966 64.072 63.100 0.010 0.000 0.843 75 P CB 0.726 32.415 31.700 -0.018 0.000 0.787 76 E N 1.426 121.661 120.200 0.058 0.000 2.110 76 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 76 E C 1.871 178.515 176.600 0.073 0.000 0.988 76 E CA 1.169 57.605 56.400 0.060 0.000 0.804 76 E CB -0.673 29.048 29.700 0.034 0.000 0.745 76 E HN 0.313 nan 8.360 nan 0.000 0.458 77 R N -0.743 119.804 120.500 0.078 0.000 2.568 77 R HA 0.071 4.411 4.340 -0.000 0.000 0.288 77 R C 0.961 177.334 176.300 0.121 0.000 1.077 77 R CA 0.003 56.149 56.100 0.077 0.000 1.102 77 R CB -0.300 30.036 30.300 0.060 0.000 1.278 77 R HN 0.229 nan 8.270 nan 0.000 0.560 78 Y N 1.069 121.371 120.300 0.003 0.000 2.594 78 Y HA 0.276 4.826 4.550 0.000 0.000 0.283 78 Y C 1.850 177.757 175.900 0.013 0.000 1.140 78 Y CA 0.263 58.365 58.100 0.004 0.000 1.261 78 Y CB 0.365 38.818 38.460 -0.012 0.000 1.358 78 Y HN -0.123 nan 8.280 nan 0.000 0.513 79 R N 0.752 121.263 120.500 0.018 0.000 2.105 79 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 79 R C 2.381 178.627 176.300 -0.089 0.000 1.135 79 R CA 1.412 57.471 56.100 -0.069 0.000 0.967 79 R CB -0.650 29.674 30.300 0.041 0.000 0.861 79 R HN 0.461 nan 8.270 nan 0.000 0.442 80 A N 1.575 124.377 122.820 -0.031 0.000 1.845 80 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 80 A C 2.132 179.709 177.584 -0.012 0.000 1.195 80 A CA 1.205 53.234 52.037 -0.013 0.000 0.616 80 A CB -0.662 18.346 19.000 0.014 0.000 0.832 80 A HN 0.246 nan 8.150 nan 0.000 0.443 81 L N -0.061 121.157 121.223 -0.008 0.000 2.012 81 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 81 L C 2.187 179.023 176.870 -0.058 0.000 1.073 81 L CA 2.066 56.921 54.840 0.025 0.000 0.748 81 L CB -0.551 41.517 42.059 0.016 0.000 0.891 81 L HN 0.489 nan 8.230 nan 0.000 0.431 82 I N -0.203 120.233 120.570 -0.223 0.000 2.091 82 I HA -0.339 3.831 4.170 -0.000 0.000 0.239 82 I C 2.410 178.449 176.117 -0.129 0.000 1.061 82 I CA 2.378 63.520 61.300 -0.263 0.000 1.317 82 I CB -0.617 37.071 38.000 -0.521 0.000 1.031 82 I HN 0.646 nan 8.210 nan 0.000 0.401 83 E N 0.976 121.114 120.200 -0.103 0.000 2.015 83 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 83 E C 2.050 178.650 176.600 -0.000 0.000 0.991 83 E CA 1.392 57.764 56.400 -0.046 0.000 0.802 83 E CB -0.135 29.542 29.700 -0.038 0.000 0.759 83 E HN 0.463 nan 8.360 nan 0.000 0.447 84 K N 0.048 120.464 120.400 0.026 0.000 2.589 84 K HA -0.098 4.222 4.320 -0.000 0.000 0.195 84 K C 1.689 178.391 176.600 0.169 0.000 1.040 84 K CA 0.493 56.825 56.287 0.075 0.000 0.950 84 K CB 0.066 32.607 32.500 0.068 0.000 0.781 84 K HN 0.277 nan 8.250 nan 0.000 0.486 85 L N -1.286 120.002 121.223 0.109 0.000 2.803 85 L HA 0.193 4.533 4.340 -0.000 0.000 0.246 85 L C 0.059 176.933 176.870 0.007 0.000 1.100 85 L CA 0.169 55.052 54.840 0.072 0.000 0.919 85 L CB 0.893 42.928 42.059 -0.041 0.000 1.285 85 L HN 0.272 nan 8.230 nan 0.000 0.522 86 G N 2.285 111.081 108.800 -0.008 0.000 2.587 86 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.274 86 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.274 86 G C -0.361 174.520 174.900 -0.031 0.000 1.046 86 G CA 0.524 45.614 45.100 -0.017 0.000 1.308 86 G HN 0.522 nan 8.290 nan 0.000 0.529 87 I N -3.632 116.911 120.570 -0.045 0.000 3.511 87 I HA 0.828 4.998 4.170 -0.000 0.000 0.314 87 I C 0.511 176.607 176.117 -0.035 0.000 1.231 87 I CA -1.707 59.569 61.300 -0.040 0.000 0.989 87 I CB 0.897 38.865 38.000 -0.052 0.000 1.331 87 I HN 0.148 nan 8.210 nan 0.000 0.465 88 R N 1.251 121.742 120.500 -0.015 0.000 2.974 88 R HA -0.093 4.247 4.340 -0.000 0.000 0.258 88 R C -0.409 175.899 176.300 0.013 0.000 0.892 88 R CA 0.850 56.958 56.100 0.013 0.000 0.664 88 R CB -1.986 28.328 30.300 0.024 0.000 1.478 88 R HN 1.127 nan 8.270 nan 0.000 0.498 89 G N 0.000 108.807 108.800 0.012 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.107 45.100 0.012 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925