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 3bey_1_D DATA FIRST_RESID 2 DATA SEQUENCE KTGADRFLEE LPEVAESFKN FREAVRSEGK LTEREKLLIS VACSVAVRCD DATA SEQUENCE ACTRRHAEEA LEAGITEGEL AEAAAVAALI RAGSAXNTAS AIFR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.614 176.600 0.023 0.000 0.988 2 K CA 0.000 56.293 56.287 0.011 0.000 0.838 2 K CB 0.000 32.506 32.500 0.009 0.000 1.064 3 T N -0.142 114.424 114.554 0.020 0.000 2.849 3 T HA -0.101 4.250 4.350 0.001 0.000 0.270 3 T C 1.611 176.332 174.700 0.035 0.000 1.066 3 T CA 2.295 64.411 62.100 0.026 0.000 1.130 3 T CB 0.090 68.969 68.868 0.018 0.000 0.864 3 T HN 0.679 nan 8.240 nan 0.000 0.481 4 G N -0.480 108.340 108.800 0.033 0.000 2.492 4 G HA2 0.302 4.263 3.960 0.001 0.000 0.214 4 G HA3 0.302 4.263 3.960 0.001 0.000 0.214 4 G C 1.698 176.638 174.900 0.066 0.000 1.147 4 G CA 0.626 45.752 45.100 0.044 0.000 0.809 4 G HN 0.568 nan 8.290 nan 0.000 0.533 5 A N 0.526 123.374 122.820 0.048 0.000 2.030 5 A HA 0.149 4.470 4.320 0.001 0.000 0.215 5 A C 1.822 179.474 177.584 0.112 0.000 1.164 5 A CA 1.295 53.359 52.037 0.046 0.000 0.697 5 A CB 0.038 19.036 19.000 -0.003 0.000 0.827 5 A HN 0.195 nan 8.150 nan 0.000 0.457 6 D N -0.773 119.685 120.400 0.096 0.000 2.333 6 D HA -0.015 4.625 4.640 0.001 0.000 0.208 6 D C 1.853 178.221 176.300 0.114 0.000 0.984 6 D CA 0.379 54.442 54.000 0.105 0.000 0.873 6 D CB -0.035 40.806 40.800 0.067 0.000 0.935 6 D HN 0.442 nan 8.370 nan 0.000 0.521 7 R N -0.308 120.259 120.500 0.112 0.000 2.236 7 R HA -0.050 4.291 4.340 0.001 0.000 0.208 7 R C 1.753 178.120 176.300 0.112 0.000 1.036 7 R CA 0.324 56.476 56.100 0.087 0.000 1.001 7 R CB -0.105 30.236 30.300 0.068 0.000 0.896 7 R HN 0.046 nan 8.270 nan 0.000 0.464 8 F N 0.082 120.035 119.950 0.005 0.000 2.335 8 F HA -0.022 4.506 4.527 0.002 0.000 0.296 8 F C 1.599 177.405 175.800 0.009 0.000 1.091 8 F CA 0.511 58.511 58.000 -0.001 0.000 1.399 8 F CB -0.026 38.969 39.000 -0.009 0.000 1.067 8 F HN 0.031 nan 8.300 nan 0.000 0.520 9 L N 0.611 121.998 121.223 0.273 0.000 2.141 9 L HA -0.118 4.223 4.340 0.001 0.000 0.209 9 L C 2.113 179.019 176.870 0.060 0.000 1.094 9 L CA 1.773 56.721 54.840 0.180 0.000 0.763 9 L CB -0.798 41.352 42.059 0.153 0.000 0.908 9 L HN 0.041 nan 8.230 nan 0.000 0.437 10 E N -0.223 119.998 120.200 0.035 0.000 2.152 10 E HA -0.144 4.207 4.350 0.001 0.000 0.192 10 E C 1.960 178.529 176.600 -0.051 0.000 0.983 10 E CA 0.877 57.276 56.400 -0.001 0.000 0.818 10 E CB -0.048 29.655 29.700 0.006 0.000 0.758 10 E HN 0.606 nan 8.360 nan 0.000 0.467 11 E N -0.019 120.111 120.200 -0.117 0.000 2.140 11 E HA 0.087 4.438 4.350 0.001 0.000 0.191 11 E C 0.779 177.248 176.600 -0.218 0.000 0.973 11 E CA 0.361 56.650 56.400 -0.185 0.000 0.829 11 E CB 0.453 29.991 29.700 -0.271 0.000 0.781 11 E HN 0.179 nan 8.360 nan 0.000 0.466 12 L N 2.702 123.762 121.223 -0.272 0.000 2.481 12 L HA 0.210 4.551 4.340 0.001 0.000 0.255 12 L C -1.831 175.006 176.870 -0.055 0.000 1.192 12 L CA -1.197 53.525 54.840 -0.197 0.000 0.924 12 L CB 2.146 44.011 42.059 -0.322 0.000 1.179 12 L HN -0.115 nan 8.230 nan 0.000 0.491 13 P HA -0.176 nan 4.420 nan 0.000 0.219 13 P C 1.129 178.460 177.300 0.052 0.000 1.150 13 P CA 1.128 64.247 63.100 0.032 0.000 0.814 13 P CB 0.737 32.448 31.700 0.017 0.000 0.787 14 E N 0.514 120.734 120.200 0.033 0.000 2.047 14 E HA -0.131 4.219 4.350 0.001 0.000 0.191 14 E C 2.044 178.690 176.600 0.076 0.000 0.987 14 E CA 1.728 58.155 56.400 0.045 0.000 0.799 14 E CB -0.493 29.222 29.700 0.025 0.000 0.752 14 E HN 0.107 nan 8.360 nan 0.000 0.449 15 V N -1.504 118.462 119.914 0.086 0.000 2.446 15 V HA 0.104 4.225 4.120 0.001 0.000 0.244 15 V C 2.266 178.499 176.094 0.231 0.000 1.039 15 V CA 1.295 63.678 62.300 0.138 0.000 1.045 15 V CB -0.716 31.180 31.823 0.123 0.000 0.681 15 V HN 0.291 nan 8.190 nan 0.000 0.459 16 A N 0.279 123.264 122.820 0.274 0.000 1.940 16 A HA -0.223 4.097 4.320 0.001 0.000 0.219 16 A C 2.343 180.101 177.584 0.290 0.000 1.176 16 A CA 2.007 54.258 52.037 0.357 0.000 0.631 16 A CB -0.660 18.574 19.000 0.390 0.000 0.814 16 A HN 0.680 nan 8.150 nan 0.000 0.446 17 E N 0.639 120.958 120.200 0.198 0.000 2.047 17 E HA -0.164 4.186 4.350 0.001 0.000 0.191 17 E C 2.329 179.020 176.600 0.153 0.000 0.987 17 E CA 1.690 58.178 56.400 0.147 0.000 0.799 17 E CB -0.258 29.502 29.700 0.100 0.000 0.752 17 E HN 0.668 nan 8.360 nan 0.000 0.449 18 S N -0.020 115.776 115.700 0.160 0.000 2.400 18 S HA -0.171 4.300 4.470 0.001 0.000 0.232 18 S C 1.968 176.699 174.600 0.219 0.000 1.025 18 S CA 1.031 59.323 58.200 0.154 0.000 0.993 18 S CB -0.686 62.593 63.200 0.131 0.000 0.808 18 S HN 0.352 nan 8.310 nan 0.000 0.478 19 F N 2.511 122.534 119.950 0.121 0.000 2.163 19 F HA 0.227 4.754 4.527 0.001 0.000 0.297 19 F C 2.184 178.089 175.800 0.174 0.000 1.094 19 F CA 1.065 59.161 58.000 0.160 0.000 1.290 19 F CB -0.301 38.766 39.000 0.113 0.000 1.017 19 F HN 0.086 nan 8.300 nan 0.000 0.483 20 K N 0.140 120.598 120.400 0.097 0.000 2.147 20 K HA -0.173 4.148 4.320 0.001 0.000 0.205 20 K C 1.758 178.317 176.600 -0.068 0.000 1.049 20 K CA 1.696 57.968 56.287 -0.024 0.000 0.936 20 K CB -0.437 32.102 32.500 0.066 0.000 0.722 20 K HN 0.461 nan 8.250 nan 0.000 0.446 21 N N 0.079 118.781 118.700 0.003 0.000 2.216 21 N HA -0.115 4.626 4.740 0.001 0.000 0.183 21 N C 1.699 177.200 175.510 -0.014 0.000 1.017 21 N CA 0.557 53.609 53.050 0.004 0.000 0.861 21 N CB -0.080 38.437 38.487 0.049 0.000 0.986 21 N HN 0.101 nan 8.380 nan 0.000 0.428 22 F N 2.399 122.257 119.950 -0.154 0.000 2.134 22 F HA -0.085 4.443 4.527 0.000 0.000 0.299 22 F C 2.597 178.246 175.800 -0.252 0.000 1.097 22 F CA 1.078 58.972 58.000 -0.177 0.000 1.264 22 F CB 0.005 38.900 39.000 -0.175 0.000 1.001 22 F HN -0.141 nan 8.300 nan 0.000 0.479 23 R N 0.571 120.747 120.500 -0.540 0.000 2.091 23 R HA -0.173 4.167 4.340 0.001 0.000 0.238 23 R C 2.119 178.188 176.300 -0.385 0.000 1.136 23 R CA 1.844 57.597 56.100 -0.578 0.000 0.959 23 R CB -0.445 29.573 30.300 -0.471 0.000 0.856 23 R HN 0.325 nan 8.270 nan 0.000 0.437 24 E N 0.098 120.147 120.200 -0.252 0.000 2.106 24 E HA -0.124 4.227 4.350 0.001 0.000 0.192 24 E C 1.836 178.334 176.600 -0.169 0.000 0.984 24 E CA 1.104 57.405 56.400 -0.165 0.000 0.806 24 E CB -0.154 29.487 29.700 -0.097 0.000 0.750 24 E HN 0.407 nan 8.360 nan 0.000 0.458 25 A N 1.240 123.946 122.820 -0.190 0.000 1.858 25 A HA -0.166 4.155 4.320 0.001 0.000 0.216 25 A C 2.522 179.984 177.584 -0.203 0.000 1.190 25 A CA 2.162 54.106 52.037 -0.155 0.000 0.617 25 A CB -0.913 18.021 19.000 -0.109 0.000 0.827 25 A HN 0.221 nan 8.150 nan 0.000 0.443 26 V N -2.095 117.609 119.914 -0.351 0.000 2.759 26 V HA -0.086 4.035 4.120 0.001 0.000 0.256 26 V C 2.190 178.145 176.094 -0.233 0.000 1.080 26 V CA 2.179 64.282 62.300 -0.328 0.000 1.101 26 V CB -0.865 30.640 31.823 -0.530 0.000 0.698 26 V HN 0.547 nan 8.190 nan 0.000 0.477 27 R N 1.359 121.725 120.500 -0.224 0.000 2.153 27 R HA -0.001 4.339 4.340 0.001 0.000 0.218 27 R C 1.986 178.222 176.300 -0.106 0.000 1.072 27 R CA 1.306 57.314 56.100 -0.152 0.000 0.990 27 R CB -0.061 30.156 30.300 -0.138 0.000 0.889 27 R HN 0.753 nan 8.270 nan 0.000 0.452 28 S N -0.557 115.081 115.700 -0.102 0.000 2.568 28 S HA 0.062 4.532 4.470 0.001 0.000 0.232 28 S C 0.074 174.636 174.600 -0.063 0.000 0.975 28 S CA -0.665 57.493 58.200 -0.071 0.000 0.949 28 S CB 0.379 63.543 63.200 -0.060 0.000 0.829 28 S HN 0.215 nan 8.310 nan 0.000 0.479 29 E N 1.574 121.730 120.200 -0.073 0.000 2.437 29 E HA 0.373 4.724 4.350 0.001 0.000 0.263 29 E C 1.274 177.848 176.600 -0.044 0.000 1.030 29 E CA 0.738 57.104 56.400 -0.058 0.000 0.934 29 E CB 0.269 29.930 29.700 -0.064 0.000 0.943 29 E HN 0.258 nan 8.360 nan 0.000 0.444 30 G N 3.543 112.323 108.800 -0.033 0.000 2.777 30 G HA2 -0.105 3.856 3.960 0.001 0.000 0.211 30 G HA3 -0.105 3.856 3.960 0.001 0.000 0.211 30 G C 0.993 175.879 174.900 -0.024 0.000 1.149 30 G CA -0.098 44.987 45.100 -0.026 0.000 0.785 30 G HN 0.358 nan 8.290 nan 0.000 0.536 31 K N -0.022 120.364 120.400 -0.025 0.000 2.063 31 K HA 0.040 4.361 4.320 0.001 0.000 0.208 31 K C 0.974 177.561 176.600 -0.022 0.000 1.048 31 K CA 0.656 56.930 56.287 -0.021 0.000 0.928 31 K CB -0.309 32.178 32.500 -0.021 0.000 0.713 31 K HN 0.292 nan 8.250 nan 0.000 0.442 32 L N 0.810 122.016 121.223 -0.028 0.000 2.333 32 L HA 0.220 4.561 4.340 0.001 0.000 0.269 32 L C 0.533 177.386 176.870 -0.029 0.000 1.010 32 L CA -0.897 53.926 54.840 -0.028 0.000 0.818 32 L CB 1.760 43.799 42.059 -0.033 0.000 1.306 32 L HN 0.043 nan 8.230 nan 0.000 0.430 33 T N -3.268 111.272 114.554 -0.025 0.000 2.868 33 T HA 0.054 4.405 4.350 0.001 0.000 0.292 33 T C 0.886 175.570 174.700 -0.027 0.000 1.028 33 T CA -0.429 61.657 62.100 -0.023 0.000 1.059 33 T CB 1.395 70.252 68.868 -0.018 0.000 0.991 33 T HN 0.788 nan 8.240 nan 0.000 0.531 34 E N 0.666 120.851 120.200 -0.025 0.000 2.118 34 E HA -0.249 4.101 4.350 0.001 0.000 0.195 34 E C 2.241 178.827 176.600 -0.023 0.000 0.992 34 E CA 1.065 57.450 56.400 -0.026 0.000 0.804 34 E CB -0.051 29.637 29.700 -0.020 0.000 0.741 34 E HN 0.744 nan 8.360 nan 0.000 0.458 35 R N 0.590 121.079 120.500 -0.019 0.000 2.073 35 R HA -0.180 4.160 4.340 0.001 0.000 0.234 35 R C 2.036 178.324 176.300 -0.020 0.000 1.134 35 R CA 1.989 58.080 56.100 -0.016 0.000 0.952 35 R CB -0.087 30.206 30.300 -0.013 0.000 0.850 35 R HN 0.200 nan 8.270 nan 0.000 0.433 36 E N 0.357 120.543 120.200 -0.023 0.000 2.077 36 E HA -0.192 4.159 4.350 0.001 0.000 0.193 36 E C 2.057 178.635 176.600 -0.037 0.000 0.989 36 E CA 1.508 57.893 56.400 -0.026 0.000 0.800 36 E CB 0.007 29.692 29.700 -0.025 0.000 0.746 36 E HN 0.360 nan 8.360 nan 0.000 0.452 37 K N 0.558 120.932 120.400 -0.044 0.000 2.147 37 K HA -0.102 4.219 4.320 0.001 0.000 0.205 37 K C 2.143 178.701 176.600 -0.070 0.000 1.049 37 K CA 0.804 57.053 56.287 -0.062 0.000 0.936 37 K CB -0.042 32.418 32.500 -0.067 0.000 0.722 37 K HN 0.100 nan 8.250 nan 0.000 0.446 38 L N 0.548 121.743 121.223 -0.046 0.000 2.044 38 L HA -0.164 4.176 4.340 0.001 0.000 0.205 38 L C 2.252 179.101 176.870 -0.034 0.000 1.075 38 L CA 1.022 55.842 54.840 -0.034 0.000 0.747 38 L CB -0.380 41.673 42.059 -0.009 0.000 0.903 38 L HN 0.143 nan 8.230 nan 0.000 0.435 39 L N -0.364 120.842 121.223 -0.027 0.000 2.046 39 L HA -0.252 4.089 4.340 0.001 0.000 0.208 39 L C 2.480 179.329 176.870 -0.036 0.000 1.077 39 L CA 1.424 56.251 54.840 -0.022 0.000 0.747 39 L CB -0.436 41.613 42.059 -0.017 0.000 0.896 39 L HN 0.202 nan 8.230 nan 0.000 0.432 40 I N -0.891 119.649 120.570 -0.049 0.000 2.208 40 I HA -0.292 3.878 4.170 0.001 0.000 0.245 40 I C 2.587 178.650 176.117 -0.091 0.000 1.097 40 I CA 1.171 62.435 61.300 -0.059 0.000 1.363 40 I CB -0.268 37.696 38.000 -0.060 0.000 1.051 40 I HN 0.177 nan 8.210 nan 0.000 0.413 41 S N 0.195 115.808 115.700 -0.145 0.000 2.382 41 S HA -0.125 4.346 4.470 0.001 0.000 0.228 41 S C 2.064 176.547 174.600 -0.195 0.000 1.027 41 S CA 1.144 59.172 58.200 -0.287 0.000 0.991 41 S CB -0.188 62.718 63.200 -0.489 0.000 0.823 41 S HN 0.225 nan 8.310 nan 0.000 0.469 42 V N 1.836 121.709 119.914 -0.067 0.000 2.283 42 V HA -0.126 3.995 4.120 0.001 0.000 0.243 42 V C 2.669 178.766 176.094 0.005 0.000 1.039 42 V CA 1.611 63.921 62.300 0.015 0.000 1.016 42 V CB -1.225 30.617 31.823 0.032 0.000 0.650 42 V HN 0.522 nan 8.190 nan 0.000 0.449 43 A N -1.062 121.751 122.820 -0.011 0.000 1.940 43 A HA -0.292 4.029 4.320 0.001 0.000 0.219 43 A C 2.321 179.901 177.584 -0.006 0.000 1.176 43 A CA 2.405 54.438 52.037 -0.006 0.000 0.631 43 A CB -1.174 17.820 19.000 -0.011 0.000 0.814 43 A HN 0.599 nan 8.150 nan 0.000 0.446 44 C N -0.872 118.415 119.300 -0.021 0.000 2.440 44 C HA -0.015 4.446 4.460 0.001 0.000 0.278 44 C C 3.245 178.239 174.990 0.006 0.000 1.295 44 C CA 1.155 60.164 59.018 -0.015 0.000 1.738 44 C CB -1.171 26.547 27.740 -0.036 0.000 1.987 44 C HN 0.635 nan 8.230 nan 0.000 0.492 45 S N 0.666 116.376 115.700 0.017 0.000 2.382 45 S HA -0.136 4.335 4.470 0.001 0.000 0.228 45 S C 1.859 176.486 174.600 0.045 0.000 1.027 45 S CA 1.411 59.648 58.200 0.062 0.000 0.991 45 S CB -0.274 63.005 63.200 0.131 0.000 0.823 45 S HN 0.509 nan 8.310 nan 0.000 0.469 46 V N 1.781 121.714 119.914 0.032 0.000 2.379 46 V HA -0.113 4.008 4.120 0.001 0.000 0.245 46 V C 2.630 178.735 176.094 0.019 0.000 1.044 46 V CA 1.548 63.863 62.300 0.024 0.000 1.036 46 V CB -1.125 30.709 31.823 0.019 0.000 0.664 46 V HN 0.528 nan 8.190 nan 0.000 0.453 47 A N -0.610 122.219 122.820 0.015 0.000 1.933 47 A HA -0.146 4.175 4.320 0.001 0.000 0.218 47 A C 2.230 179.823 177.584 0.015 0.000 1.175 47 A CA 1.891 53.935 52.037 0.013 0.000 0.628 47 A CB -0.507 18.498 19.000 0.009 0.000 0.814 47 A HN 0.350 nan 8.150 nan 0.000 0.444 48 V N -0.875 119.051 119.914 0.019 0.000 3.623 48 V HA 0.031 4.152 4.120 0.001 0.000 0.271 48 V C 0.782 176.889 176.094 0.021 0.000 1.248 48 V CA 0.619 62.932 62.300 0.021 0.000 1.156 48 V CB -1.168 30.672 31.823 0.028 0.000 0.870 48 V HN 0.643 nan 8.190 nan 0.000 0.453 49 R N -0.586 119.926 120.500 0.021 0.000 3.264 49 R HA -0.212 4.129 4.340 0.001 0.000 0.251 49 R C -0.012 176.300 176.300 0.020 0.000 0.971 49 R CA 0.713 56.825 56.100 0.019 0.000 0.658 49 R CB -1.929 28.379 30.300 0.014 0.000 1.095 49 R HN 0.525 nan 8.270 nan 0.000 0.443 50 C N 0.150 119.467 119.300 0.028 0.000 2.258 50 C HA 0.219 4.679 4.460 0.001 0.000 0.321 50 C C 1.685 176.692 174.990 0.028 0.000 1.168 50 C CA -0.709 58.325 59.018 0.028 0.000 1.531 50 C CB 0.708 28.471 27.740 0.039 0.000 2.095 50 C HN 0.647 nan 8.230 nan 0.000 0.449 51 D N 3.823 124.233 120.400 0.017 0.000 2.104 51 D HA -0.126 4.514 4.640 0.001 0.000 0.194 51 D C 2.032 178.335 176.300 0.005 0.000 0.994 51 D CA 2.225 56.232 54.000 0.012 0.000 0.830 51 D CB 0.330 41.134 40.800 0.007 0.000 0.959 51 D HN 0.757 nan 8.370 nan 0.000 0.452 52 A N -0.464 122.355 122.820 -0.002 0.000 1.898 52 A HA -0.146 4.174 4.320 0.001 0.000 0.216 52 A C 2.553 180.115 177.584 -0.036 0.000 1.181 52 A CA 1.490 53.516 52.037 -0.019 0.000 0.620 52 A CB -0.947 18.041 19.000 -0.020 0.000 0.819 52 A HN 0.536 nan 8.150 nan 0.000 0.442 53 C N -0.940 118.355 119.300 -0.008 0.000 2.425 53 C HA -0.074 4.387 4.460 0.001 0.000 0.277 53 C C 2.964 177.984 174.990 0.050 0.000 1.280 53 C CA 1.400 60.422 59.018 0.008 0.000 1.744 53 C CB -1.655 26.164 27.740 0.132 0.000 1.989 53 C HN 0.629 nan 8.230 nan 0.000 0.491 54 T N 0.490 115.082 114.554 0.064 0.000 2.701 54 T HA -0.195 4.155 4.350 0.001 0.000 0.263 54 T C 2.026 176.746 174.700 0.034 0.000 1.040 54 T CA 1.547 63.691 62.100 0.073 0.000 1.147 54 T CB -0.325 68.571 68.868 0.048 0.000 0.865 54 T HN 0.573 nan 8.240 nan 0.000 0.426 55 R N 0.815 121.314 120.500 -0.001 0.000 2.083 55 R HA -0.090 4.250 4.340 0.001 0.000 0.237 55 R C 2.659 178.933 176.300 -0.042 0.000 1.137 55 R CA 1.243 57.334 56.100 -0.015 0.000 0.951 55 R CB -0.143 30.145 30.300 -0.019 0.000 0.851 55 R HN 0.120 nan 8.270 nan 0.000 0.434 56 R N -0.120 120.317 120.500 -0.104 0.000 2.070 56 R HA -0.153 4.188 4.340 0.001 0.000 0.233 56 R C 1.970 178.152 176.300 -0.197 0.000 1.137 56 R CA 1.889 57.876 56.100 -0.189 0.000 0.945 56 R CB -0.602 29.512 30.300 -0.311 0.000 0.845 56 R HN 0.492 nan 8.270 nan 0.000 0.430 57 H N -0.204 118.866 119.070 -0.001 0.000 2.457 57 H HA 0.028 4.584 4.556 0.000 0.000 0.294 57 H C 1.868 177.193 175.328 -0.005 0.000 1.064 57 H CA 1.137 57.182 56.048 -0.005 0.000 1.330 57 H CB -0.121 29.638 29.762 -0.005 0.000 1.395 57 H HN 0.342 nan 8.280 nan 0.000 0.541 58 A N 1.280 124.151 122.820 0.085 0.000 1.898 58 A HA -0.142 4.179 4.320 0.001 0.000 0.216 58 A C 2.349 179.950 177.584 0.028 0.000 1.181 58 A CA 1.247 53.313 52.037 0.049 0.000 0.620 58 A CB -0.076 18.943 19.000 0.031 0.000 0.819 58 A HN 0.195 nan 8.150 nan 0.000 0.442 59 E N 0.246 120.452 120.200 0.010 0.000 2.051 59 E HA -0.182 4.168 4.350 0.001 0.000 0.192 59 E C 1.937 178.542 176.600 0.008 0.000 0.991 59 E CA 1.494 57.895 56.400 0.002 0.000 0.799 59 E CB -0.402 29.290 29.700 -0.013 0.000 0.748 59 E HN 0.775 nan 8.360 nan 0.000 0.449 60 E N 0.349 120.558 120.200 0.015 0.000 2.153 60 E HA -0.137 4.214 4.350 0.001 0.000 0.194 60 E C 1.911 178.526 176.600 0.026 0.000 0.988 60 E CA 0.906 57.320 56.400 0.023 0.000 0.811 60 E CB -0.054 29.672 29.700 0.043 0.000 0.746 60 E HN 0.187 nan 8.360 nan 0.000 0.466 61 A N 0.712 123.552 122.820 0.034 0.000 1.929 61 A HA -0.105 4.216 4.320 0.001 0.000 0.216 61 A C 2.023 179.615 177.584 0.014 0.000 1.176 61 A CA 0.787 52.838 52.037 0.024 0.000 0.628 61 A CB -0.172 18.845 19.000 0.029 0.000 0.816 61 A HN 0.085 nan 8.150 nan 0.000 0.444 62 L N 0.217 121.448 121.223 0.013 0.000 2.072 62 L HA -0.065 4.276 4.340 0.001 0.000 0.205 62 L C 2.120 178.993 176.870 0.005 0.000 1.079 62 L CA 1.770 56.614 54.840 0.008 0.000 0.752 62 L CB -0.944 41.119 42.059 0.007 0.000 0.906 62 L HN 0.471 nan 8.230 nan 0.000 0.436 63 E N -0.874 119.329 120.200 0.005 0.000 2.478 63 E HA -0.046 4.305 4.350 0.001 0.000 0.198 63 E C 1.590 178.191 176.600 0.002 0.000 1.046 63 E CA 0.649 57.050 56.400 0.003 0.000 0.870 63 E CB -0.027 29.674 29.700 0.002 0.000 0.818 63 E HN 0.442 nan 8.360 nan 0.000 0.527 64 A N 0.085 122.907 122.820 0.004 0.000 2.348 64 A HA 0.407 4.728 4.320 0.001 0.000 0.224 64 A C 1.540 179.125 177.584 0.000 0.000 1.227 64 A CA 0.470 52.508 52.037 0.002 0.000 0.885 64 A CB 0.231 19.233 19.000 0.003 0.000 0.933 64 A HN 0.262 nan 8.150 nan 0.000 0.506 65 G N -0.529 108.272 108.800 0.001 0.000 2.141 65 G HA2 -0.184 3.777 3.960 0.001 0.000 0.231 65 G HA3 -0.184 3.777 3.960 0.001 0.000 0.231 65 G C 0.038 174.939 174.900 0.001 0.000 0.984 65 G CA 0.130 45.230 45.100 0.000 0.000 0.660 65 G HN 0.425 nan 8.290 nan 0.000 0.525 66 I N 1.609 122.180 120.570 0.002 0.000 2.395 66 I HA 0.353 4.524 4.170 0.001 0.000 0.289 66 I C 1.193 177.312 176.117 0.003 0.000 1.023 66 I CA -0.300 61.001 61.300 0.002 0.000 1.350 66 I CB 1.484 39.486 38.000 0.003 0.000 1.409 66 I HN 0.143 nan 8.210 nan 0.000 0.507 67 T N 3.693 118.248 114.554 0.002 0.000 2.828 67 T HA 0.083 4.433 4.350 0.001 0.000 0.290 67 T C 1.133 175.836 174.700 0.004 0.000 1.019 67 T CA -0.169 61.932 62.100 0.003 0.000 1.031 67 T CB 0.713 69.582 68.868 0.002 0.000 1.001 67 T HN 0.675 nan 8.240 nan 0.000 0.531 68 E N 1.643 121.845 120.200 0.004 0.000 2.268 68 E HA -0.010 4.341 4.350 0.001 0.000 0.195 68 E C 2.064 178.667 176.600 0.005 0.000 0.995 68 E CA 0.740 57.144 56.400 0.005 0.000 0.836 68 E CB -0.223 29.480 29.700 0.005 0.000 0.763 68 E HN 0.858 nan 8.360 nan 0.000 0.491 69 G N 1.497 110.299 108.800 0.003 0.000 2.394 69 G HA2 -0.251 3.710 3.960 0.001 0.000 0.215 69 G HA3 -0.251 3.710 3.960 0.001 0.000 0.215 69 G C 1.320 176.221 174.900 0.002 0.000 1.165 69 G CA 0.336 45.437 45.100 0.003 0.000 0.784 69 G HN 0.188 nan 8.290 nan 0.000 0.535 70 E N -0.363 119.838 120.200 0.002 0.000 2.152 70 E HA -0.005 4.345 4.350 0.001 0.000 0.192 70 E C 2.355 178.957 176.600 0.002 0.000 0.983 70 E CA 0.147 56.547 56.400 0.001 0.000 0.818 70 E CB -0.052 29.648 29.700 -0.000 0.000 0.758 70 E HN 0.231 nan 8.360 nan 0.000 0.467 71 L N 0.706 121.931 121.223 0.004 0.000 2.056 71 L HA -0.074 4.267 4.340 0.001 0.000 0.207 71 L C 2.240 179.114 176.870 0.007 0.000 1.078 71 L CA 1.602 56.446 54.840 0.007 0.000 0.749 71 L CB -0.716 41.349 42.059 0.010 0.000 0.901 71 L HN 0.051 nan 8.230 nan 0.000 0.433 72 A N -1.013 121.810 122.820 0.006 0.000 2.019 72 A HA -0.217 4.104 4.320 0.001 0.000 0.219 72 A C 2.239 179.826 177.584 0.004 0.000 1.164 72 A CA 1.634 53.674 52.037 0.006 0.000 0.644 72 A CB -0.435 18.568 19.000 0.005 0.000 0.805 72 A HN 0.446 nan 8.150 nan 0.000 0.449 73 E N 0.421 120.623 120.200 0.003 0.000 2.152 73 E HA 0.044 4.395 4.350 0.001 0.000 0.192 73 E C 1.902 178.503 176.600 0.001 0.000 0.983 73 E CA 1.385 57.786 56.400 0.002 0.000 0.818 73 E CB -0.471 29.229 29.700 0.000 0.000 0.758 73 E HN 0.417 nan 8.360 nan 0.000 0.467 74 A N 0.982 123.802 122.820 0.001 0.000 1.902 74 A HA -0.016 4.305 4.320 0.001 0.000 0.217 74 A C 2.467 180.052 177.584 0.001 0.000 1.181 74 A CA 2.073 54.110 52.037 -0.001 0.000 0.623 74 A CB -1.070 17.929 19.000 -0.002 0.000 0.818 74 A HN 0.400 nan 8.150 nan 0.000 0.443 75 A N -0.116 122.707 122.820 0.005 0.000 1.898 75 A HA 0.180 4.501 4.320 0.001 0.000 0.216 75 A C 2.517 180.105 177.584 0.005 0.000 1.181 75 A CA 2.039 54.080 52.037 0.007 0.000 0.620 75 A CB -1.108 17.897 19.000 0.009 0.000 0.819 75 A HN 1.132 nan 8.150 nan 0.000 0.442 76 A N -0.499 122.324 122.820 0.005 0.000 1.948 76 A HA -0.088 4.233 4.320 0.001 0.000 0.220 76 A C 2.189 179.775 177.584 0.004 0.000 1.177 76 A CA 2.034 54.073 52.037 0.004 0.000 0.636 76 A CB -0.909 18.093 19.000 0.003 0.000 0.815 76 A HN 0.451 nan 8.150 nan 0.000 0.449 77 V N -0.555 119.361 119.914 0.002 0.000 2.548 77 V HA -0.159 3.962 4.120 0.001 0.000 0.249 77 V C 2.973 179.069 176.094 0.003 0.000 1.055 77 V CA 1.611 63.912 62.300 0.002 0.000 1.065 77 V CB -1.093 30.730 31.823 -0.001 0.000 0.681 77 V HN 0.622 nan 8.190 nan 0.000 0.462 78 A N 0.268 123.090 122.820 0.003 0.000 1.902 78 A HA -0.097 4.224 4.320 0.001 0.000 0.217 78 A C 2.433 180.021 177.584 0.006 0.000 1.181 78 A CA 1.988 54.028 52.037 0.004 0.000 0.623 78 A CB -0.705 18.299 19.000 0.006 0.000 0.818 78 A HN 0.543 nan 8.150 nan 0.000 0.443 79 A N -0.492 122.332 122.820 0.006 0.000 1.902 79 A HA -0.027 4.294 4.320 0.001 0.000 0.217 79 A C 2.142 179.731 177.584 0.007 0.000 1.181 79 A CA 1.700 53.741 52.037 0.007 0.000 0.623 79 A CB -0.625 18.379 19.000 0.007 0.000 0.818 79 A HN 0.685 nan 8.150 nan 0.000 0.443 80 L N -0.202 121.025 121.223 0.006 0.000 2.017 80 L HA -0.128 4.213 4.340 0.001 0.000 0.208 80 L C 2.039 178.914 176.870 0.007 0.000 1.073 80 L CA 1.711 56.555 54.840 0.006 0.000 0.745 80 L CB -0.324 41.738 42.059 0.005 0.000 0.894 80 L HN 0.325 nan 8.230 nan 0.000 0.432 81 I N -0.604 119.970 120.570 0.006 0.000 2.394 81 I HA -0.198 3.972 4.170 0.001 0.000 0.251 81 I C 2.650 178.772 176.117 0.009 0.000 1.136 81 I CA 0.983 62.288 61.300 0.007 0.000 1.425 81 I CB -1.241 36.763 38.000 0.006 0.000 1.079 81 I HN 0.321 nan 8.210 nan 0.000 0.425 82 R N 1.355 121.860 120.500 0.009 0.000 2.073 82 R HA -0.077 4.264 4.340 0.001 0.000 0.234 82 R C 2.352 178.659 176.300 0.011 0.000 1.134 82 R CA 1.867 57.973 56.100 0.010 0.000 0.952 82 R CB -0.471 29.834 30.300 0.009 0.000 0.850 82 R HN 0.334 nan 8.270 nan 0.000 0.433 83 A N -0.796 122.031 122.820 0.011 0.000 1.897 83 A HA 0.060 4.381 4.320 0.001 0.000 0.215 83 A C 2.317 179.910 177.584 0.015 0.000 1.181 83 A CA 1.383 53.428 52.037 0.013 0.000 0.620 83 A CB -1.147 17.860 19.000 0.012 0.000 0.821 83 A HN 0.499 nan 8.150 nan 0.000 0.443 84 G N 0.305 109.113 108.800 0.014 0.000 2.418 84 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 84 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 84 G C 1.976 176.886 174.900 0.018 0.000 1.158 84 G CA 1.833 46.942 45.100 0.015 0.000 0.771 84 G HN 0.823 nan 8.290 nan 0.000 0.545 85 S N 1.127 116.837 115.700 0.015 0.000 2.382 85 S HA 0.299 4.770 4.470 0.001 0.000 0.228 85 S C 1.741 176.352 174.600 0.019 0.000 1.027 85 S CA 0.912 59.122 58.200 0.016 0.000 0.991 85 S CB -0.466 62.742 63.200 0.013 0.000 0.823 85 S HN 0.721 nan 8.310 nan 0.000 0.469 89 T N 0.132 114.707 114.554 0.036 0.000 2.867 89 T HA 0.106 4.456 4.350 0.001 0.000 0.268 89 T C 1.675 176.394 174.700 0.031 0.000 1.057 89 T CA 1.378 63.494 62.100 0.027 0.000 1.136 89 T CB -0.421 68.456 68.868 0.015 0.000 0.874 89 T HN 0.465 nan 8.240 nan 0.000 0.466 90 A N 1.905 124.753 122.820 0.047 0.000 2.019 90 A HA -0.089 4.232 4.320 0.001 0.000 0.219 90 A C 2.486 180.135 177.584 0.108 0.000 1.164 90 A CA 1.820 53.888 52.037 0.052 0.000 0.644 90 A CB -0.780 18.272 19.000 0.087 0.000 0.805 90 A HN 0.603 nan 8.150 nan 0.000 0.449 91 S N -0.095 115.712 115.700 0.178 0.000 2.469 91 S HA 0.101 4.572 4.470 0.001 0.000 0.238 91 S C 1.792 176.513 174.600 0.201 0.000 0.998 91 S CA 0.998 59.380 58.200 0.303 0.000 0.957 91 S CB -0.505 62.806 63.200 0.185 0.000 0.764 91 S HN 0.866 nan 8.310 nan 0.000 0.514 92 A N 1.338 124.198 122.820 0.067 0.000 2.172 92 A HA 0.224 4.545 4.320 0.001 0.000 0.216 92 A C 1.981 179.529 177.584 -0.060 0.000 1.154 92 A CA 0.756 52.801 52.037 0.014 0.000 0.701 92 A CB -0.700 18.299 19.000 -0.002 0.000 0.789 92 A HN 0.626 nan 8.150 nan 0.000 0.465 93 I N -1.380 119.076 120.570 -0.189 0.000 2.233 93 I HA -0.118 4.052 4.170 0.001 0.000 0.243 93 I C 0.065 175.926 176.117 -0.426 0.000 1.093 93 I CA 0.439 61.490 61.300 -0.415 0.000 1.380 93 I CB -0.240 37.295 38.000 -0.774 0.000 1.067 93 I HN 0.258 nan 8.210 nan 0.000 0.413 94 F N 2.863 122.813 119.950 0.001 0.000 2.471 94 F HA 0.273 4.801 4.527 0.001 0.000 0.365 94 F C 0.911 176.711 175.800 0.001 0.000 1.095 94 F CA -0.523 57.477 58.000 0.001 0.000 1.174 94 F CB 0.043 39.044 39.000 0.001 0.000 1.105 94 F HN 0.025 nan 8.300 nan 0.000 0.535 95 R N 0.000 120.580 120.500 0.133 0.000 2.786 95 R HA 0.000 4.341 4.340 0.001 0.000 0.208 95 R CA 0.000 56.149 56.100 0.081 0.000 0.921 95 R CB 0.000 30.322 30.300 0.036 0.000 0.687 95 R HN 0.000 nan 8.270 nan 0.000 0.535