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 2j00_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.500 32.500 0.001 0.000 1.064 4 I N 3.415 123.986 120.570 0.001 0.000 2.416 4 I HA 0.190 4.360 4.170 -0.000 0.000 0.288 4 I C 0.034 176.151 176.117 0.001 0.000 1.051 4 I CA -0.296 61.004 61.300 0.000 0.000 1.375 4 I CB 0.872 38.872 38.000 -0.000 0.000 1.407 4 I HN 0.123 nan 8.210 nan 0.000 0.516 5 R N 6.436 126.936 120.500 0.001 0.000 2.540 5 R HA 0.738 5.078 4.340 -0.000 0.000 0.287 5 R C -1.199 175.102 176.300 0.000 0.000 0.980 5 R CA -0.573 55.528 56.100 0.001 0.000 0.966 5 R CB 1.313 31.614 30.300 0.002 0.000 1.106 5 R HN 0.614 nan 8.270 nan 0.000 0.480 6 I N -0.208 120.363 120.570 0.001 0.000 2.569 6 I HA 0.504 4.673 4.170 -0.000 0.000 0.290 6 I C -1.109 175.009 176.117 0.001 0.000 1.088 6 I CA -0.859 60.441 61.300 -0.000 0.000 1.047 6 I CB 2.053 40.053 38.000 -0.001 0.000 1.237 6 I HN 0.285 nan 8.210 nan 0.000 0.421 7 K N 5.204 125.604 120.400 -0.001 0.000 2.123 7 K HA 0.805 5.125 4.320 -0.000 0.000 0.248 7 K C -1.265 175.334 176.600 -0.002 0.000 0.969 7 K CA -0.762 55.525 56.287 0.000 0.000 0.882 7 K CB 2.174 34.673 32.500 -0.001 0.000 1.080 7 K HN 0.611 nan 8.250 nan 0.000 0.441 8 L N 2.059 123.284 121.223 0.003 0.000 2.573 8 L HA 0.367 4.707 4.340 -0.000 0.000 0.260 8 L C 0.337 177.211 176.870 0.007 0.000 0.997 8 L CA -0.152 54.688 54.840 0.001 0.000 0.890 8 L CB 1.525 43.588 42.059 0.007 0.000 1.179 8 L HN 0.464 nan 8.230 nan 0.000 0.439 9 R N 0.695 121.185 120.500 -0.017 0.000 2.271 9 R HA 0.912 5.252 4.340 -0.000 0.000 0.175 9 R C 0.455 176.720 176.300 -0.058 0.000 1.055 9 R CA -0.327 55.758 56.100 -0.025 0.000 1.336 9 R CB 0.234 30.499 30.300 -0.059 0.000 1.733 9 R HN 0.657 nan 8.270 nan 0.000 0.565 10 G N -0.902 107.788 108.800 -0.183 0.000 2.384 10 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.204 10 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.204 10 G C -0.294 174.451 174.900 -0.259 0.000 1.237 10 G CA -0.346 44.577 45.100 -0.295 0.000 1.060 10 G HN 0.476 nan 8.290 nan 0.000 0.514 11 F N -0.572 119.445 119.950 0.112 0.000 2.182 11 F HA 0.302 4.829 4.527 -0.000 0.000 0.254 11 F C 0.680 176.582 175.800 0.170 0.000 0.972 11 F CA -0.157 57.945 58.000 0.171 0.000 1.182 11 F CB 0.429 39.496 39.000 0.112 0.000 1.382 11 F HN 0.255 nan 8.300 nan 0.000 0.718 12 D N 1.803 122.367 120.400 0.275 0.000 2.349 12 D HA -0.004 4.636 4.640 -0.000 0.000 0.266 12 D C 1.013 177.268 176.300 -0.075 0.000 1.293 12 D CA 0.314 54.364 54.000 0.083 0.000 0.926 12 D CB 0.147 40.959 40.800 0.021 0.000 1.090 12 D HN 0.361 nan 8.370 nan 0.000 0.502 13 H N 2.188 121.040 119.070 -0.364 0.000 2.567 13 H HA -0.042 4.514 4.556 0.000 0.000 0.276 13 H C 1.292 176.504 175.328 -0.194 0.000 1.016 13 H CA 0.580 56.362 56.048 -0.444 0.000 1.186 13 H CB 0.268 29.529 29.762 -0.836 0.000 1.351 13 H HN 0.338 nan 8.280 nan 0.000 0.605 14 K N 1.248 121.341 120.400 -0.512 0.000 2.116 14 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 14 K C 2.200 178.697 176.600 -0.171 0.000 1.052 14 K CA 1.349 57.416 56.287 -0.367 0.000 0.952 14 K CB 0.279 32.589 32.500 -0.318 0.000 0.729 14 K HN 0.434 nan 8.250 nan 0.000 0.446 15 T N -0.111 114.370 114.554 -0.121 0.000 2.739 15 T HA -0.093 4.257 4.350 -0.000 0.000 0.249 15 T C 1.879 176.551 174.700 -0.047 0.000 1.050 15 T CA 0.470 62.531 62.100 -0.065 0.000 1.165 15 T CB -0.702 68.143 68.868 -0.039 0.000 0.872 15 T HN 0.086 nan 8.240 nan 0.000 0.411 16 L N 2.181 123.382 121.223 -0.036 0.000 2.085 16 L HA -0.282 4.058 4.340 -0.000 0.000 0.218 16 L C 2.139 179.002 176.870 -0.012 0.000 1.080 16 L CA 2.953 57.783 54.840 -0.016 0.000 0.776 16 L CB -1.546 40.515 42.059 0.004 0.000 0.891 16 L HN 0.455 nan 8.230 nan 0.000 0.437 17 D N -0.913 119.473 120.400 -0.022 0.000 2.104 17 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 17 D C 2.152 178.444 176.300 -0.013 0.000 0.994 17 D CA 1.818 55.812 54.000 -0.010 0.000 0.830 17 D CB 0.111 40.902 40.800 -0.015 0.000 0.959 17 D HN 0.486 nan 8.370 nan 0.000 0.452 18 A N 0.120 122.925 122.820 -0.025 0.000 1.835 18 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 18 A C 2.361 179.936 177.584 -0.015 0.000 1.199 18 A CA 2.847 54.871 52.037 -0.021 0.000 0.615 18 A CB -1.333 17.650 19.000 -0.027 0.000 0.838 18 A HN 0.385 nan 8.150 nan 0.000 0.444 19 S N 0.390 116.080 115.700 -0.016 0.000 2.407 19 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 19 S C 1.986 176.581 174.600 -0.008 0.000 1.036 19 S CA 1.845 60.038 58.200 -0.013 0.000 1.013 19 S CB -0.756 62.435 63.200 -0.014 0.000 0.820 19 S HN 0.989 nan 8.310 nan 0.000 0.476 20 A N 1.476 124.293 122.820 -0.006 0.000 1.843 20 A HA -0.016 4.304 4.320 -0.000 0.000 0.213 20 A C 2.341 179.924 177.584 -0.001 0.000 1.202 20 A CA 1.336 53.372 52.037 -0.001 0.000 0.607 20 A CB -1.119 17.884 19.000 0.005 0.000 0.847 20 A HN 0.610 nan 8.150 nan 0.000 0.445 21 Q N -0.477 119.322 119.800 -0.001 0.000 2.217 21 Q HA -0.273 4.067 4.340 -0.000 0.000 0.209 21 Q C 2.121 178.120 176.000 -0.002 0.000 0.988 21 Q CA 1.981 57.783 55.803 -0.001 0.000 0.878 21 Q CB -0.087 28.650 28.738 -0.002 0.000 0.909 21 Q HN 0.469 nan 8.270 nan 0.000 0.424 22 K N 1.120 121.518 120.400 -0.004 0.000 2.057 22 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 22 K C 1.111 177.709 176.600 -0.003 0.000 1.049 22 K CA 1.116 57.400 56.287 -0.005 0.000 0.931 22 K CB -0.321 32.175 32.500 -0.007 0.000 0.714 22 K HN 0.375 nan 8.250 nan 0.000 0.440 23 I N 1.862 122.430 120.570 -0.003 0.000 3.426 23 I HA -0.091 4.079 4.170 -0.000 0.000 0.295 23 I C 0.677 176.794 176.117 -0.001 0.000 1.215 23 I CA -0.107 61.192 61.300 -0.002 0.000 1.383 23 I CB -0.033 37.966 38.000 -0.002 0.000 1.110 23 I HN -0.136 nan 8.210 nan 0.000 0.540 24 V N -0.698 119.216 119.914 -0.001 0.000 3.602 24 V HA -0.054 4.066 4.120 -0.000 0.000 0.186 24 V C 1.778 177.872 176.094 -0.000 0.000 1.444 24 V CA -0.040 62.260 62.300 0.000 0.000 1.221 24 V CB -0.000 31.823 31.823 0.001 0.000 1.180 24 V HN 0.275 nan 8.190 nan 0.000 0.554 25 E N 1.590 121.790 120.200 -0.001 0.000 2.265 25 E HA -0.068 4.282 4.350 -0.000 0.000 0.196 25 E C 1.785 178.384 176.600 -0.001 0.000 0.996 25 E CA 1.397 57.797 56.400 -0.001 0.000 0.832 25 E CB -0.043 29.656 29.700 -0.002 0.000 0.756 25 E HN 0.618 nan 8.360 nan 0.000 0.491 26 A N 0.322 123.141 122.820 -0.002 0.000 2.343 26 A HA 0.422 4.742 4.320 -0.000 0.000 0.223 26 A C 1.942 179.525 177.584 -0.002 0.000 1.214 26 A CA 0.497 52.533 52.037 -0.002 0.000 0.900 26 A CB 0.373 19.371 19.000 -0.003 0.000 0.942 26 A HN 0.206 nan 8.150 nan 0.000 0.507 27 A N -0.136 122.683 122.820 -0.001 0.000 2.147 27 A HA 0.163 4.483 4.320 -0.000 0.000 0.211 27 A C 2.048 179.632 177.584 -0.000 0.000 1.160 27 A CA 0.486 52.523 52.037 -0.001 0.000 0.781 27 A CB -0.135 18.865 19.000 -0.000 0.000 0.842 27 A HN 0.423 nan 8.150 nan 0.000 0.475 28 R N -0.615 119.885 120.500 -0.000 0.000 2.112 28 R HA 0.063 4.403 4.340 -0.000 0.000 0.216 28 R C 2.314 178.614 176.300 -0.000 0.000 1.080 28 R CA 0.993 57.093 56.100 -0.000 0.000 0.996 28 R CB -0.205 30.095 30.300 0.000 0.000 0.902 28 R HN 0.483 nan 8.270 nan 0.000 0.449 29 R N 1.401 121.901 120.500 -0.001 0.000 2.152 29 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 29 R C 1.303 177.603 176.300 -0.001 0.000 1.117 29 R CA 1.724 57.823 56.100 -0.001 0.000 0.981 29 R CB 0.025 30.324 30.300 -0.001 0.000 0.870 29 R HN 0.169 nan 8.270 nan 0.000 0.451 30 S N -1.373 114.327 115.700 -0.001 0.000 2.671 30 S HA 0.334 4.804 4.470 -0.000 0.000 0.220 30 S C 0.799 175.399 174.600 -0.001 0.000 0.951 30 S CA -0.064 58.135 58.200 -0.001 0.000 0.932 30 S CB 0.713 63.913 63.200 -0.001 0.000 0.777 30 S HN 0.653 nan 8.310 nan 0.000 0.508 31 G N 1.393 110.193 108.800 -0.000 0.000 2.436 31 G HA2 0.232 4.192 3.960 -0.000 0.000 0.205 31 G HA3 0.232 4.192 3.960 -0.000 0.000 0.205 31 G C 0.114 175.014 174.900 -0.000 0.000 1.188 31 G CA -0.244 44.856 45.100 -0.000 0.000 1.267 31 G HN 1.297 nan 8.290 nan 0.000 0.536 32 A N 0.610 123.430 122.820 0.000 0.000 2.639 32 A HA 0.410 4.730 4.320 -0.000 0.000 0.229 32 A C 0.876 178.460 177.584 0.000 0.000 1.062 32 A CA 1.750 53.787 52.037 0.000 0.000 0.761 32 A CB -0.295 18.706 19.000 0.000 0.000 0.988 32 A HN 0.833 nan 8.150 nan 0.000 0.510 33 Q N -0.896 118.905 119.800 0.001 0.000 2.407 33 Q HA 0.562 4.902 4.340 -0.000 0.000 0.214 33 Q C -0.511 175.490 176.000 0.001 0.000 1.043 33 Q CA -0.424 55.380 55.803 0.001 0.000 0.983 33 Q CB 0.832 29.571 28.738 0.001 0.000 1.211 33 Q HN 0.546 nan 8.270 nan 0.000 0.564 34 V N -0.091 119.824 119.914 0.002 0.000 3.114 34 V HA 0.264 4.384 4.120 -0.000 0.000 0.308 34 V C -0.901 175.195 176.094 0.003 0.000 1.168 34 V CA -0.983 61.318 62.300 0.002 0.000 1.015 34 V CB 2.335 34.159 31.823 0.002 0.000 1.050 34 V HN 0.906 nan 8.190 nan 0.000 0.433 35 S N 1.218 116.920 115.700 0.003 0.000 2.411 35 S HA 0.542 5.012 4.470 -0.000 0.000 0.294 35 S C 0.529 175.132 174.600 0.005 0.000 1.115 35 S CA -0.052 58.151 58.200 0.004 0.000 1.071 35 S CB 0.652 63.855 63.200 0.004 0.000 0.967 35 S HN 1.540 nan 8.310 nan 0.000 0.488 36 G N 3.884 112.687 108.800 0.005 0.000 2.351 36 G HA2 0.163 4.123 3.960 -0.000 0.000 0.231 36 G HA3 0.163 4.123 3.960 -0.000 0.000 0.231 36 G C -2.552 172.353 174.900 0.008 0.000 1.163 36 G CA -0.889 44.215 45.100 0.006 0.000 0.861 36 G HN 0.593 nan 8.290 nan 0.000 0.500 37 P HA 0.006 nan 4.420 nan 0.000 0.250 37 P C 0.387 177.696 177.300 0.015 0.000 1.161 37 P CA 0.488 63.595 63.100 0.012 0.000 0.863 37 P CB -0.108 31.599 31.700 0.012 0.000 0.827 38 I N 3.113 123.692 120.570 0.015 0.000 2.312 38 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 38 I C -2.310 173.821 176.117 0.023 0.000 1.031 38 I CA -2.924 58.386 61.300 0.017 0.000 1.293 38 I CB 1.489 39.496 38.000 0.013 0.000 1.403 38 I HN 0.115 nan 8.210 nan 0.000 0.484 39 P HA 0.239 nan 4.420 nan 0.000 0.274 39 P C -0.252 177.066 177.300 0.031 0.000 1.504 39 P CA -0.340 62.782 63.100 0.037 0.000 1.011 39 P CB 0.725 32.450 31.700 0.042 0.000 1.366 40 L N 3.732 124.972 121.223 0.029 0.000 2.475 40 L HA 0.640 4.980 4.340 -0.000 0.000 0.253 40 L C -1.909 174.972 176.870 0.018 0.000 1.198 40 L CA -2.240 52.612 54.840 0.020 0.000 0.814 40 L CB -0.844 41.225 42.059 0.017 0.000 1.134 40 L HN 0.119 nan 8.230 nan 0.000 0.478 41 P HA 0.018 nan 4.420 nan 0.000 0.269 41 P C -0.662 176.629 177.300 -0.015 0.000 1.211 41 P CA -0.016 63.080 63.100 -0.006 0.000 0.781 41 P CB 0.293 31.988 31.700 -0.009 0.000 0.877 42 T N 2.949 117.476 114.554 -0.045 0.000 2.795 42 T HA 0.319 4.669 4.350 -0.000 0.000 0.282 42 T C 0.380 175.035 174.700 -0.074 0.000 0.980 42 T CA -0.669 61.378 62.100 -0.089 0.000 1.012 42 T CB 0.728 69.479 68.868 -0.196 0.000 0.936 42 T HN 0.230 nan 8.240 nan 0.000 0.457 43 R N 2.148 122.615 120.500 -0.055 0.000 2.297 43 R HA 0.600 4.940 4.340 -0.000 0.000 0.308 43 R C -0.746 175.528 176.300 -0.043 0.000 1.029 43 R CA -0.446 55.636 56.100 -0.030 0.000 0.929 43 R CB 1.354 31.655 30.300 0.002 0.000 1.046 43 R HN 0.400 nan 8.270 nan 0.000 0.461 44 V N 3.736 123.623 119.914 -0.044 0.000 2.715 44 V HA 0.462 4.582 4.120 -0.000 0.000 0.310 44 V C 0.262 176.338 176.094 -0.030 0.000 1.054 44 V CA -0.961 61.304 62.300 -0.058 0.000 0.928 44 V CB 2.334 34.100 31.823 -0.095 0.000 1.007 44 V HN 0.480 nan 8.190 nan 0.000 0.437 45 R N 3.307 123.787 120.500 -0.033 0.000 2.312 45 R HA 0.480 4.820 4.340 -0.000 0.000 0.310 45 R C -0.528 175.686 176.300 -0.145 0.000 1.064 45 R CA -0.346 55.762 56.100 0.013 0.000 0.983 45 R CB 1.097 31.477 30.300 0.132 0.000 1.139 45 R HN 0.652 nan 8.270 nan 0.000 0.536 46 R N 2.854 123.258 120.500 -0.159 0.000 2.474 46 R HA 0.522 4.862 4.340 -0.000 0.000 0.295 46 R C -0.651 175.536 176.300 -0.188 0.000 0.980 46 R CA -0.559 55.334 56.100 -0.344 0.000 0.934 46 R CB 1.242 31.402 30.300 -0.233 0.000 1.101 46 R HN 0.277 nan 8.270 nan 0.000 0.469 47 F N -1.858 118.136 119.950 0.073 0.000 2.604 47 F HA 0.401 4.928 4.527 -0.000 0.000 0.316 47 F C -0.765 175.097 175.800 0.103 0.000 1.136 47 F CA -1.079 56.977 58.000 0.093 0.000 0.989 47 F CB 1.080 40.144 39.000 0.107 0.000 1.258 47 F HN 0.189 nan 8.300 nan 0.000 0.451 48 T N 2.530 117.248 114.554 0.274 0.000 2.928 48 T HA 0.802 5.152 4.350 -0.000 0.000 0.284 48 T C -0.715 174.041 174.700 0.093 0.000 1.008 48 T CA -0.658 61.520 62.100 0.130 0.000 1.057 48 T CB 2.087 70.958 68.868 0.006 0.000 1.018 48 T HN 0.602 nan 8.240 nan 0.000 0.493 49 V N 2.385 122.287 119.914 -0.020 0.000 3.012 49 V HA 0.362 4.482 4.120 -0.000 0.000 0.307 49 V C -0.936 175.132 176.094 -0.043 0.000 1.166 49 V CA -1.099 61.207 62.300 0.009 0.000 0.974 49 V CB 2.255 34.128 31.823 0.084 0.000 1.040 49 V HN 0.734 nan 8.190 nan 0.000 0.428 50 I N 3.320 123.887 120.570 -0.005 0.000 2.347 50 I HA 0.368 4.538 4.170 -0.000 0.000 0.294 50 I C 1.670 177.804 176.117 0.028 0.000 1.090 50 I CA 0.146 61.446 61.300 -0.001 0.000 1.314 50 I CB -0.247 37.764 38.000 0.018 0.000 1.423 50 I HN 0.717 nan 8.210 nan 0.000 0.503 51 R N 4.391 124.894 120.500 0.005 0.000 2.206 51 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 51 R C 1.286 177.623 176.300 0.061 0.000 1.117 51 R CA 1.716 57.831 56.100 0.025 0.000 0.915 51 R CB -0.760 29.537 30.300 -0.005 0.000 0.888 51 R HN 0.790 nan 8.270 nan 0.000 0.432 52 G N 1.225 110.073 108.800 0.080 0.000 2.562 52 G HA2 0.012 3.972 3.960 -0.000 0.000 0.233 52 G HA3 0.012 3.972 3.960 -0.000 0.000 0.233 52 G C -1.664 173.337 174.900 0.168 0.000 1.266 52 G CA -0.774 44.415 45.100 0.148 0.000 0.852 52 G HN 0.281 nan 8.290 nan 0.000 0.581 53 P HA 0.178 nan 4.420 nan 0.000 0.258 53 P C -0.023 177.443 177.300 0.277 0.000 1.416 53 P CA 0.132 63.332 63.100 0.167 0.000 0.927 53 P CB 0.274 32.039 31.700 0.109 0.000 1.444 54 F N 1.094 121.087 119.950 0.072 0.000 1.921 54 F HA 0.437 4.964 4.527 0.000 0.000 0.221 54 F C -0.661 175.124 175.800 -0.024 0.000 1.250 54 F CA 0.022 58.039 58.000 0.028 0.000 1.296 54 F CB 0.521 39.540 39.000 0.031 0.000 1.897 54 F HN -0.417 nan 8.300 nan 0.000 0.209 55 K N 1.024 121.221 120.400 -0.339 0.000 2.690 55 K HA 0.367 4.687 4.320 -0.000 0.000 0.243 55 K C -1.670 174.520 176.600 -0.683 0.000 0.982 55 K CA -0.304 55.638 56.287 -0.575 0.000 0.955 55 K CB 1.088 33.044 32.500 -0.906 0.000 1.185 55 K HN 0.350 nan 8.250 nan 0.000 0.467 56 H N 2.212 121.232 119.070 -0.083 0.000 3.383 56 H HA 0.051 4.607 4.556 0.000 0.000 0.204 56 H C 0.182 175.479 175.328 -0.052 0.000 1.262 56 H CA -0.462 55.556 56.048 -0.049 0.000 1.350 56 H CB 0.547 30.301 29.762 -0.013 0.000 2.400 56 H HN 0.340 nan 8.280 nan 0.000 0.547 57 K N 0.448 120.843 120.400 -0.008 0.000 2.448 57 K HA -0.102 4.218 4.320 -0.000 0.000 0.200 57 K C 0.293 176.883 176.600 -0.017 0.000 1.045 57 K CA 1.088 57.361 56.287 -0.022 0.000 0.933 57 K CB 0.185 32.657 32.500 -0.046 0.000 0.755 57 K HN 0.542 nan 8.250 nan 0.000 0.481 58 D N -0.786 119.620 120.400 0.009 0.000 2.440 58 D HA 0.031 4.671 4.640 -0.000 0.000 0.258 58 D C 0.628 176.919 176.300 -0.015 0.000 1.092 58 D CA 0.296 54.290 54.000 -0.009 0.000 1.016 58 D CB 1.056 41.858 40.800 0.003 0.000 1.141 58 D HN -0.001 nan 8.370 nan 0.000 0.552 59 S N -1.201 114.476 115.700 -0.039 0.000 3.270 59 S HA -0.328 4.142 4.470 -0.000 0.000 0.330 59 S C 0.611 175.168 174.600 -0.070 0.000 1.222 59 S CA 1.467 59.636 58.200 -0.051 0.000 0.971 59 S CB -1.754 61.420 63.200 -0.043 0.000 1.007 59 S HN 0.680 nan 8.310 nan 0.000 0.614 60 R N 0.811 121.256 120.500 -0.092 0.000 3.160 60 R HA 0.553 4.893 4.340 -0.000 0.000 0.266 60 R C 0.326 176.518 176.300 -0.180 0.000 1.167 60 R CA 0.069 56.100 56.100 -0.115 0.000 1.124 60 R CB 0.073 30.297 30.300 -0.127 0.000 1.034 60 R HN 0.675 nan 8.270 nan 0.000 0.536 61 E N 0.044 120.104 120.200 -0.233 0.000 2.343 61 E HA 0.173 4.523 4.350 -0.000 0.000 0.286 61 E C -1.582 174.756 176.600 -0.437 0.000 0.915 61 E CA -0.756 55.463 56.400 -0.301 0.000 0.784 61 E CB 1.207 30.770 29.700 -0.228 0.000 1.251 61 E HN 0.851 nan 8.360 nan 0.000 0.407 62 H N 2.183 120.967 119.070 -0.477 0.000 2.621 62 H HA 0.638 5.194 4.556 -0.000 0.000 0.360 62 H C -0.917 174.022 175.328 -0.647 0.000 1.163 62 H CA -1.047 54.684 56.048 -0.528 0.000 1.194 62 H CB 1.148 30.761 29.762 -0.248 0.000 1.649 62 H HN 0.170 nan 8.280 nan 0.000 0.532 63 F N -0.131 119.755 119.950 -0.107 0.000 2.631 63 F HA 0.355 4.882 4.527 -0.000 0.000 0.350 63 F C 0.275 175.647 175.800 -0.714 0.000 1.080 63 F CA -1.055 56.754 58.000 -0.318 0.000 1.026 63 F CB 1.488 40.444 39.000 -0.073 0.000 1.347 63 F HN 0.728 nan 8.300 nan 0.000 0.501 64 E N -0.072 119.957 120.200 -0.286 0.000 2.392 64 E HA 0.681 5.031 4.350 -0.000 0.000 0.269 64 E C -1.838 174.626 176.600 -0.227 0.000 0.924 64 E CA -1.077 55.117 56.400 -0.343 0.000 0.784 64 E CB 2.717 32.292 29.700 -0.209 0.000 1.292 64 E HN 0.516 nan 8.360 nan 0.000 0.447 65 L N 1.297 122.412 121.223 -0.180 0.000 2.448 65 L HA 0.343 4.683 4.340 -0.000 0.000 0.257 65 L C -1.054 175.747 176.870 -0.116 0.000 1.504 65 L CA -0.200 54.549 54.840 -0.152 0.000 0.852 65 L CB 0.745 42.793 42.059 -0.018 0.000 1.051 65 L HN 0.507 nan 8.230 nan 0.000 0.518 66 R N 1.405 121.837 120.500 -0.113 0.000 2.446 66 R HA 0.187 4.527 4.340 -0.000 0.000 0.325 66 R C -0.266 176.062 176.300 0.047 0.000 0.997 66 R CA 0.253 56.285 56.100 -0.113 0.000 1.010 66 R CB 0.135 30.330 30.300 -0.174 0.000 0.946 66 R HN 0.421 nan 8.270 nan 0.000 0.422 67 T N 4.389 118.975 114.554 0.053 0.000 3.151 67 T HA 0.124 4.474 4.350 -0.000 0.000 0.332 67 T C -0.500 174.229 174.700 0.047 0.000 1.245 67 T CA -0.586 61.643 62.100 0.215 0.000 1.019 67 T CB -0.146 68.832 68.868 0.184 0.000 1.109 67 T HN 0.437 nan 8.240 nan 0.000 0.621 68 H N 2.527 121.686 119.070 0.149 0.000 2.764 68 H HA 0.332 4.888 4.556 0.000 0.000 0.341 68 H C 0.670 176.030 175.328 0.052 0.000 1.072 68 H CA 0.135 56.234 56.048 0.084 0.000 1.444 68 H CB 0.502 30.328 29.762 0.106 0.000 1.458 68 H HN 0.326 nan 8.280 nan 0.000 0.572 69 N N 1.909 120.692 118.700 0.139 0.000 2.328 69 N HA 0.496 5.236 4.740 -0.000 0.000 0.299 69 N C -0.832 174.725 175.510 0.078 0.000 1.179 69 N CA -0.747 52.351 53.050 0.079 0.000 0.793 69 N CB 2.567 41.080 38.487 0.042 0.000 1.366 69 N HN 0.541 nan 8.380 nan 0.000 0.493 70 R N 1.193 121.724 120.500 0.051 0.000 2.536 70 R HA 0.396 4.736 4.340 -0.000 0.000 0.269 70 R C -1.933 174.382 176.300 0.025 0.000 1.113 70 R CA -0.577 55.548 56.100 0.042 0.000 0.948 70 R CB 1.158 31.485 30.300 0.046 0.000 1.237 70 R HN 0.437 nan 8.270 nan 0.000 0.441 71 L N 4.166 125.402 121.223 0.021 0.000 2.333 71 L HA 0.801 5.141 4.340 -0.000 0.000 0.269 71 L C -1.412 175.465 176.870 0.012 0.000 1.010 71 L CA -0.599 54.250 54.840 0.014 0.000 0.818 71 L CB 2.386 44.452 42.059 0.012 0.000 1.306 71 L HN 0.461 nan 8.230 nan 0.000 0.430 72 V N 1.896 121.815 119.914 0.008 0.000 3.098 72 V HA 0.582 4.702 4.120 -0.000 0.000 0.294 72 V C -1.769 174.328 176.094 0.005 0.000 1.351 72 V CA -0.881 61.423 62.300 0.007 0.000 0.999 72 V CB 2.388 34.214 31.823 0.006 0.000 1.104 72 V HN 0.727 nan 8.190 nan 0.000 0.438 73 D N 2.655 123.058 120.400 0.004 0.000 2.927 73 D HA 0.443 5.083 4.640 -0.000 0.000 0.219 73 D C -0.921 175.380 176.300 0.002 0.000 1.248 73 D CA -0.319 53.682 54.000 0.003 0.000 0.861 73 D CB 2.479 43.281 40.800 0.003 0.000 1.677 73 D HN 0.598 nan 8.370 nan 0.000 0.511 74 I N 1.001 121.572 120.570 0.001 0.000 2.428 74 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 74 I C 1.560 177.678 176.117 0.001 0.000 1.019 74 I CA -0.466 60.835 61.300 0.001 0.000 1.351 74 I CB 0.556 38.556 38.000 0.000 0.000 1.412 74 I HN 0.497 nan 8.210 nan 0.000 0.513 75 I N 3.042 123.612 120.570 0.001 0.000 2.141 75 I HA 0.016 4.186 4.170 -0.000 0.000 0.236 75 I C 0.717 176.834 176.117 0.001 0.000 1.071 75 I CA 0.976 62.276 61.300 0.001 0.000 1.345 75 I CB -0.386 37.615 38.000 0.001 0.000 1.066 75 I HN 0.685 nan 8.210 nan 0.000 0.406 76 N N 2.024 120.725 118.700 0.001 0.000 2.372 76 N HA 0.375 5.115 4.740 -0.000 0.000 0.291 76 N C -2.665 172.845 175.510 0.000 0.000 1.024 76 N CA -2.578 50.472 53.050 0.000 0.000 0.873 76 N CB 1.489 39.976 38.487 0.000 0.000 1.206 76 N HN 0.054 nan 8.380 nan 0.000 0.486 77 P HA 0.145 nan 4.420 nan 0.000 0.268 77 P C -1.146 176.154 177.300 -0.000 0.000 1.541 77 P CA -0.252 62.848 63.100 -0.000 0.000 1.093 77 P CB -0.059 31.641 31.700 -0.000 0.000 1.551 78 N N 3.345 122.045 118.700 -0.000 0.000 2.530 78 N HA 0.131 4.871 4.740 -0.000 0.000 0.277 78 N C 1.464 176.974 175.510 -0.001 0.000 1.168 78 N CA -0.499 52.551 53.050 -0.001 0.000 0.979 78 N CB 1.079 39.565 38.487 -0.001 0.000 1.141 78 N HN 0.176 nan 8.380 nan 0.000 0.459 79 R N 1.338 121.838 120.500 -0.001 0.000 2.189 79 R HA -0.096 4.244 4.340 -0.000 0.000 0.223 79 R C 1.633 177.933 176.300 -0.001 0.000 1.092 79 R CA 0.857 56.956 56.100 -0.001 0.000 0.989 79 R CB -0.204 30.096 30.300 -0.001 0.000 0.876 79 R HN 0.538 nan 8.270 nan 0.000 0.457 80 K N 0.897 121.296 120.400 -0.001 0.000 1.965 80 K HA -0.130 4.190 4.320 -0.000 0.000 0.214 80 K C 2.003 178.603 176.600 -0.001 0.000 1.046 80 K CA 2.605 58.891 56.287 -0.001 0.000 0.944 80 K CB -1.003 31.496 32.500 -0.001 0.000 0.726 80 K HN 0.223 nan 8.250 nan 0.000 0.441 81 T N 0.491 115.044 114.554 -0.001 0.000 2.653 81 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 81 T C 1.941 176.640 174.700 -0.002 0.000 1.035 81 T CA 1.841 63.940 62.100 -0.001 0.000 1.154 81 T CB -0.638 68.230 68.868 -0.001 0.000 0.862 81 T HN 0.149 nan 8.240 nan 0.000 0.441 82 I N 2.297 122.866 120.570 -0.002 0.000 2.103 82 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 82 I C 2.668 178.784 176.117 -0.002 0.000 1.036 82 I CA 2.192 63.491 61.300 -0.002 0.000 1.300 82 I CB -1.699 36.300 38.000 -0.002 0.000 1.010 82 I HN 0.539 nan 8.210 nan 0.000 0.406 83 E N 0.224 120.422 120.200 -0.002 0.000 2.065 83 E HA -0.309 4.041 4.350 -0.000 0.000 0.201 83 E C 2.110 178.709 176.600 -0.002 0.000 1.016 83 E CA 1.893 58.291 56.400 -0.002 0.000 0.818 83 E CB 0.080 29.779 29.700 -0.002 0.000 0.749 83 E HN 0.471 nan 8.360 nan 0.000 0.453 84 Q N 0.646 120.445 119.800 -0.002 0.000 1.857 84 Q HA -0.167 4.173 4.340 -0.000 0.000 0.237 84 Q C 2.341 178.339 176.000 -0.003 0.000 1.004 84 Q CA 1.798 57.599 55.803 -0.003 0.000 0.881 84 Q CB -0.768 27.968 28.738 -0.003 0.000 0.946 84 Q HN 0.309 nan 8.270 nan 0.000 0.421 85 L N -0.483 120.739 121.223 -0.003 0.000 1.980 85 L HA -0.339 4.001 4.340 -0.000 0.000 0.232 85 L C 2.422 179.290 176.870 -0.004 0.000 1.092 85 L CA 1.909 56.747 54.840 -0.004 0.000 0.808 85 L CB -0.754 41.303 42.059 -0.003 0.000 0.908 85 L HN 0.404 nan 8.230 nan 0.000 0.442 86 M N 0.139 119.737 119.600 -0.004 0.000 2.143 86 M HA -0.204 4.276 4.480 -0.000 0.000 0.258 86 M C 2.096 178.394 176.300 -0.004 0.000 1.071 86 M CA 2.616 57.913 55.300 -0.004 0.000 1.088 86 M CB -0.562 32.036 32.600 -0.003 0.000 1.360 86 M HN 0.547 nan 8.290 nan 0.000 0.404 87 T N -3.433 111.119 114.554 -0.004 0.000 3.022 87 T HA 0.154 4.504 4.350 -0.000 0.000 0.250 87 T C 0.727 175.424 174.700 -0.004 0.000 1.060 87 T CA -0.169 61.928 62.100 -0.004 0.000 1.013 87 T CB -0.187 68.679 68.868 -0.003 0.000 0.982 87 T HN 0.230 nan 8.240 nan 0.000 0.508 88 L N 3.292 124.512 121.223 -0.005 0.000 2.934 88 L HA 0.369 4.709 4.340 -0.000 0.000 0.233 88 L C -0.790 176.076 176.870 -0.006 0.000 1.358 88 L CA -0.353 54.484 54.840 -0.005 0.000 1.233 88 L CB -0.694 41.362 42.059 -0.005 0.000 1.594 88 L HN 0.111 nan 8.230 nan 0.000 0.439 89 D N 2.334 122.730 120.400 -0.006 0.000 2.402 89 D HA 0.097 4.737 4.640 -0.000 0.000 0.235 89 D C -0.054 176.241 176.300 -0.008 0.000 1.226 89 D CA 0.114 54.109 54.000 -0.008 0.000 0.918 89 D CB 1.352 42.147 40.800 -0.008 0.000 1.043 89 D HN 0.172 nan 8.370 nan 0.000 0.506 90 L N 5.140 126.358 121.223 -0.009 0.000 2.783 90 L HA 0.265 4.605 4.340 -0.000 0.000 0.265 90 L C -2.408 174.455 176.870 -0.011 0.000 1.398 90 L CA -1.233 53.602 54.840 -0.009 0.000 0.802 90 L CB 0.923 42.977 42.059 -0.008 0.000 1.126 90 L HN 0.062 nan 8.230 nan 0.000 0.529 91 P HA 0.264 nan 4.420 nan 0.000 0.295 91 P C 0.598 177.888 177.300 -0.016 0.000 1.397 91 P CA -0.270 62.820 63.100 -0.017 0.000 0.903 91 P CB 1.620 33.307 31.700 -0.021 0.000 1.028 92 T N 2.172 116.718 114.554 -0.013 0.000 2.622 92 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 92 T C 1.300 175.995 174.700 -0.009 0.000 1.047 92 T CA 2.204 64.298 62.100 -0.009 0.000 1.159 92 T CB -0.549 68.315 68.868 -0.006 0.000 0.863 92 T HN 0.499 nan 8.240 nan 0.000 0.422 93 G N 0.697 109.489 108.800 -0.013 0.000 4.110 93 G HA2 0.497 4.457 3.960 -0.000 0.000 0.292 93 G HA3 0.497 4.457 3.960 -0.000 0.000 0.292 93 G C -0.161 174.704 174.900 -0.058 0.000 1.020 93 G CA -0.197 44.890 45.100 -0.021 0.000 0.808 93 G HN 0.483 nan 8.290 nan 0.000 0.474 94 V N 0.026 119.911 119.914 -0.049 0.000 3.134 94 V HA 0.714 4.834 4.120 -0.000 0.000 0.313 94 V C -0.196 175.859 176.094 -0.066 0.000 1.069 94 V CA -0.682 61.582 62.300 -0.060 0.000 1.048 94 V CB 1.854 33.656 31.823 -0.036 0.000 1.119 94 V HN 0.275 nan 8.190 nan 0.000 0.461 95 E N 1.822 121.982 120.200 -0.066 0.000 2.308 95 E HA 0.614 4.964 4.350 -0.000 0.000 0.275 95 E C -1.557 175.020 176.600 -0.039 0.000 0.890 95 E CA -0.572 55.793 56.400 -0.057 0.000 0.754 95 E CB 1.616 31.268 29.700 -0.079 0.000 1.207 95 E HN 0.599 nan 8.360 nan 0.000 0.426 96 I N 0.854 121.407 120.570 -0.028 0.000 2.569 96 I HA 0.654 4.824 4.170 -0.000 0.000 0.290 96 I C -0.947 175.161 176.117 -0.015 0.000 1.088 96 I CA -0.782 60.507 61.300 -0.019 0.000 1.047 96 I CB 1.690 39.681 38.000 -0.014 0.000 1.237 96 I HN 0.409 nan 8.210 nan 0.000 0.421 97 E N 5.484 125.677 120.200 -0.011 0.000 2.195 97 E HA 0.699 5.049 4.350 -0.000 0.000 0.271 97 E C -1.049 175.548 176.600 -0.005 0.000 0.923 97 E CA -0.672 55.723 56.400 -0.009 0.000 0.790 97 E CB 3.039 32.734 29.700 -0.008 0.000 1.155 97 E HN 0.576 nan 8.360 nan 0.000 0.402 98 I N 1.933 122.500 120.570 -0.005 0.000 2.545 98 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 98 I C 0.209 176.324 176.117 -0.002 0.000 1.040 98 I CA -0.572 60.726 61.300 -0.003 0.000 1.068 98 I CB 1.368 39.366 38.000 -0.003 0.000 1.251 98 I HN 0.139 nan 8.210 nan 0.000 0.424 99 K N 2.050 122.449 120.400 -0.001 0.000 2.175 99 K HA 0.815 5.135 4.320 -0.000 0.000 0.257 99 K C -0.934 175.665 176.600 -0.000 0.000 1.026 99 K CA -0.720 55.567 56.287 -0.001 0.000 0.866 99 K CB 1.927 34.427 32.500 -0.000 0.000 1.474 99 K HN 0.618 nan 8.250 nan 0.000 0.442 100 T N -2.020 112.535 114.554 0.000 0.000 3.233 100 T HA 0.675 5.025 4.350 -0.000 0.000 0.324 100 T C -0.231 174.470 174.700 0.001 0.000 0.992 100 T CA -0.434 61.666 62.100 0.000 0.000 1.414 100 T CB -0.391 68.477 68.868 0.000 0.000 0.935 100 T HN 0.660 nan 8.240 nan 0.000 0.544 101 V N 0.000 119.915 119.914 0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556