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 2cw0_1_O DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAE TWAMKELLTG RLVFGENLVP EDRLQKEMER IYPGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.013 19.000 0.021 0.000 0.831 3 E N 0.448 120.655 120.200 0.011 0.000 2.202 3 E HA 0.512 4.862 4.350 -0.000 0.000 0.272 3 E C -2.524 174.077 176.600 0.002 0.000 0.951 3 E CA -1.931 54.471 56.400 0.003 0.000 0.813 3 E CB 0.827 30.525 29.700 -0.004 0.000 1.151 3 E HN 0.335 nan 8.360 nan 0.000 0.398 4 P HA -0.098 nan 4.420 nan 0.000 0.243 4 P C 0.108 177.406 177.300 -0.002 0.000 1.107 4 P CA 0.946 64.044 63.100 -0.003 0.000 0.848 4 P CB -0.381 31.314 31.700 -0.009 0.000 0.771 5 G N 3.971 112.776 108.800 0.008 0.000 2.369 5 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.286 5 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.286 5 G C 0.826 175.740 174.900 0.022 0.000 0.938 5 G CA 0.024 45.135 45.100 0.018 0.000 1.271 5 G HN 0.602 nan 8.290 nan 0.000 0.488 6 I N -0.677 119.914 120.570 0.035 0.000 2.850 6 I HA -0.031 4.139 4.170 -0.000 0.000 0.266 6 I C 1.781 177.992 176.117 0.155 0.000 1.257 6 I CA 1.678 62.999 61.300 0.035 0.000 1.465 6 I CB 0.102 38.150 38.000 0.079 0.000 1.091 6 I HN 0.367 nan 8.210 nan 0.000 0.467 7 D N 0.277 120.772 120.400 0.158 0.000 2.240 7 D HA -0.076 4.564 4.640 -0.000 0.000 0.206 7 D C 2.051 178.437 176.300 0.143 0.000 0.963 7 D CA 0.666 54.783 54.000 0.195 0.000 0.863 7 D CB 0.131 40.994 40.800 0.104 0.000 0.973 7 D HN 0.394 nan 8.370 nan 0.000 0.501 8 K N 0.602 121.049 120.400 0.078 0.000 2.026 8 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 8 K C 2.338 178.969 176.600 0.052 0.000 1.048 8 K CA 0.731 57.050 56.287 0.055 0.000 0.929 8 K CB -0.132 32.386 32.500 0.030 0.000 0.713 8 K HN 0.125 nan 8.250 nan 0.000 0.439 9 L N 0.024 121.252 121.223 0.009 0.000 2.017 9 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 9 L C 2.250 179.106 176.870 -0.024 0.000 1.073 9 L CA 1.243 56.051 54.840 -0.053 0.000 0.745 9 L CB -0.406 41.552 42.059 -0.169 0.000 0.894 9 L HN 0.125 nan 8.230 nan 0.000 0.432 10 F N -0.045 119.888 119.950 -0.029 0.000 2.605 10 F HA -0.151 4.376 4.527 -0.000 0.000 0.296 10 F C 1.930 177.717 175.800 -0.021 0.000 1.146 10 F CA 0.422 58.399 58.000 -0.038 0.000 1.478 10 F CB 0.002 38.977 39.000 -0.042 0.000 1.107 10 F HN 0.103 nan 8.300 nan 0.000 0.600 11 G N -1.192 107.712 108.800 0.172 0.000 2.748 11 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.204 11 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.204 11 G C 1.309 176.275 174.900 0.110 0.000 1.095 11 G CA -0.200 44.971 45.100 0.118 0.000 0.775 11 G HN 0.199 nan 8.290 nan 0.000 0.531 12 M N 1.363 121.031 119.600 0.115 0.000 2.686 12 M HA 0.174 4.654 4.480 -0.000 0.000 0.246 12 M C 0.697 177.141 176.300 0.241 0.000 1.096 12 M CA 0.248 55.652 55.300 0.174 0.000 1.076 12 M CB 0.132 32.854 32.600 0.203 0.000 1.504 12 M HN 0.162 nan 8.290 nan 0.000 0.524 13 V N -3.299 116.704 119.914 0.148 0.000 3.158 13 V HA 0.396 4.516 4.120 -0.000 0.000 0.315 13 V C 0.219 176.388 176.094 0.125 0.000 1.148 13 V CA -0.756 61.629 62.300 0.142 0.000 1.042 13 V CB 1.625 33.453 31.823 0.008 0.000 1.101 13 V HN 0.316 nan 8.190 nan 0.000 0.448 14 D N 0.022 120.493 120.400 0.118 0.000 2.360 14 D HA 0.177 4.817 4.640 -0.000 0.000 0.210 14 D C 0.475 176.822 176.300 0.078 0.000 1.047 14 D CA 0.530 54.586 54.000 0.093 0.000 0.854 14 D CB 1.141 41.999 40.800 0.095 0.000 0.936 14 D HN 0.600 nan 8.370 nan 0.000 0.514 15 S N -0.204 115.542 115.700 0.078 0.000 2.590 15 S HA 0.118 4.588 4.470 -0.000 0.000 0.286 15 S C 0.394 175.028 174.600 0.056 0.000 1.147 15 S CA -0.752 57.492 58.200 0.073 0.000 0.963 15 S CB 1.772 65.040 63.200 0.114 0.000 1.124 15 S HN 0.094 nan 8.310 nan 0.000 0.458 16 K N 3.120 123.521 120.400 0.001 0.000 2.066 16 K HA -0.249 4.071 4.320 -0.000 0.000 0.221 16 K C 0.767 177.323 176.600 -0.073 0.000 1.056 16 K CA 2.572 58.867 56.287 0.015 0.000 0.950 16 K CB -0.482 31.827 32.500 -0.318 0.000 0.726 16 K HN 0.778 nan 8.250 nan 0.000 0.456 17 Y N 0.197 120.551 120.300 0.090 0.000 2.569 17 Y HA -0.087 4.463 4.550 -0.000 0.000 0.293 17 Y C 2.475 178.376 175.900 0.001 0.000 1.144 17 Y CA 1.298 59.423 58.100 0.041 0.000 1.321 17 Y CB -0.296 38.183 38.460 0.032 0.000 0.982 17 Y HN 0.214 nan 8.280 nan 0.000 0.558 18 R N -0.168 120.390 120.500 0.097 0.000 2.127 18 R HA -0.063 4.277 4.340 -0.000 0.000 0.217 18 R C 1.984 178.227 176.300 -0.094 0.000 1.074 18 R CA 0.448 56.556 56.100 0.013 0.000 0.991 18 R CB -0.332 29.973 30.300 0.009 0.000 0.895 18 R HN 0.325 nan 8.270 nan 0.000 0.450 19 L N 0.752 121.894 121.223 -0.135 0.000 1.990 19 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 19 L C 2.070 178.828 176.870 -0.187 0.000 1.072 19 L CA 2.141 56.839 54.840 -0.237 0.000 0.755 19 L CB -0.773 41.096 42.059 -0.318 0.000 0.889 19 L HN 0.140 nan 8.230 nan 0.000 0.432 20 T N -1.447 113.036 114.554 -0.118 0.000 2.759 20 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 20 T C 1.879 176.546 174.700 -0.053 0.000 1.042 20 T CA 1.501 63.558 62.100 -0.072 0.000 1.140 20 T CB -0.210 68.649 68.868 -0.015 0.000 0.864 20 T HN 0.197 nan 8.240 nan 0.000 0.455 21 V N 0.862 120.751 119.914 -0.042 0.000 2.515 21 V HA -0.113 4.007 4.120 -0.000 0.000 0.250 21 V C 2.384 178.441 176.094 -0.061 0.000 1.058 21 V CA 1.043 63.325 62.300 -0.031 0.000 1.064 21 V CB -0.505 31.312 31.823 -0.010 0.000 0.675 21 V HN 0.306 nan 8.190 nan 0.000 0.461 22 V N -0.390 119.451 119.914 -0.123 0.000 2.251 22 V HA -0.201 3.919 4.120 -0.000 0.000 0.230 22 V C 2.323 178.354 176.094 -0.105 0.000 1.032 22 V CA 1.904 64.110 62.300 -0.157 0.000 0.997 22 V CB -0.621 31.000 31.823 -0.338 0.000 0.643 22 V HN 0.297 nan 8.190 nan 0.000 0.462 23 V N 0.633 120.475 119.914 -0.121 0.000 2.277 23 V HA -0.397 3.723 4.120 -0.000 0.000 0.255 23 V C 2.659 178.722 176.094 -0.051 0.000 1.074 23 V CA 2.542 64.795 62.300 -0.079 0.000 1.058 23 V CB -1.387 30.384 31.823 -0.087 0.000 0.656 23 V HN 0.666 nan 8.190 nan 0.000 0.449 24 A N -1.441 121.350 122.820 -0.048 0.000 2.070 24 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 24 A C 2.299 179.869 177.584 -0.022 0.000 1.159 24 A CA 2.093 54.113 52.037 -0.029 0.000 0.656 24 A CB -0.334 18.652 19.000 -0.022 0.000 0.800 24 A HN 0.603 nan 8.150 nan 0.000 0.453 25 K N -1.512 118.874 120.400 -0.024 0.000 2.214 25 K HA 0.039 4.359 4.320 -0.000 0.000 0.201 25 K C 2.190 178.781 176.600 -0.014 0.000 1.049 25 K CA 0.552 56.832 56.287 -0.011 0.000 0.978 25 K CB 0.011 32.509 32.500 -0.003 0.000 0.842 25 K HN 0.241 nan 8.250 nan 0.000 0.474 26 R N 1.185 121.671 120.500 -0.024 0.000 2.159 26 R HA -0.042 4.298 4.340 -0.000 0.000 0.237 26 R C 1.454 177.724 176.300 -0.050 0.000 1.131 26 R CA 1.754 57.837 56.100 -0.028 0.000 0.982 26 R CB -0.395 29.890 30.300 -0.024 0.000 0.868 26 R HN 0.207 nan 8.270 nan 0.000 0.453 27 A N -0.723 122.070 122.820 -0.046 0.000 2.014 27 A HA 0.063 4.383 4.320 -0.000 0.000 0.210 27 A C 1.929 179.485 177.584 -0.048 0.000 1.188 27 A CA 0.355 52.353 52.037 -0.064 0.000 0.731 27 A CB -0.155 18.820 19.000 -0.040 0.000 0.858 27 A HN 0.398 nan 8.150 nan 0.000 0.464 28 Q N -0.054 119.732 119.800 -0.023 0.000 2.152 28 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 28 Q C 1.977 177.978 176.000 0.002 0.000 0.985 28 Q CA 1.988 57.787 55.803 -0.007 0.000 0.863 28 Q CB -0.148 28.592 28.738 0.004 0.000 0.904 28 Q HN 0.959 nan 8.270 nan 0.000 0.422 29 Q N -0.638 119.165 119.800 0.004 0.000 2.319 29 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 29 Q C 1.258 177.235 176.000 -0.038 0.000 0.896 29 Q CA 0.004 55.832 55.803 0.042 0.000 0.942 29 Q CB 0.234 29.020 28.738 0.079 0.000 1.083 29 Q HN 0.177 nan 8.270 nan 0.000 0.510 30 L N 0.332 121.472 121.223 -0.138 0.000 2.592 30 L HA 0.289 4.629 4.340 -0.000 0.000 0.227 30 L C 0.929 177.552 176.870 -0.412 0.000 1.127 30 L CA 0.527 55.163 54.840 -0.340 0.000 0.884 30 L CB 0.174 41.963 42.059 -0.449 0.000 1.065 30 L HN 0.427 nan 8.230 nan 0.000 0.457 31 L N -2.328 118.848 121.223 -0.078 0.000 2.862 31 L HA 0.153 4.493 4.340 -0.000 0.000 0.169 31 L C 2.311 179.232 176.870 0.084 0.000 1.164 31 L CA -0.012 54.920 54.840 0.153 0.000 0.858 31 L CB -0.060 42.081 42.059 0.138 0.000 1.329 31 L HN 0.066 nan 8.230 nan 0.000 0.514 32 R N 0.380 120.890 120.500 0.017 0.000 2.223 32 R HA -0.243 4.097 4.340 -0.000 0.000 0.229 32 R C 1.443 177.703 176.300 -0.066 0.000 1.105 32 R CA 2.005 58.071 56.100 -0.055 0.000 0.880 32 R CB -0.913 29.319 30.300 -0.113 0.000 0.853 32 R HN 0.392 nan 8.270 nan 0.000 0.429 33 H N 0.524 119.608 119.070 0.023 0.000 4.154 33 H HA 0.171 4.727 4.556 0.000 0.000 0.224 33 H C 0.706 176.068 175.328 0.058 0.000 1.227 33 H CA 1.004 57.079 56.048 0.046 0.000 1.274 33 H CB -1.169 28.623 29.762 0.049 0.000 1.426 33 H HN 0.589 nan 8.280 nan 0.000 0.788 34 G N -0.019 108.863 108.800 0.135 0.000 2.698 34 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.225 34 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.225 34 G C -0.212 174.784 174.900 0.160 0.000 1.345 34 G CA -0.133 45.059 45.100 0.152 0.000 0.871 34 G HN 0.397 nan 8.290 nan 0.000 0.540 35 F N -0.262 119.688 119.950 0.001 0.000 2.798 35 F HA 0.426 4.953 4.527 0.000 0.000 0.328 35 F C 1.726 177.550 175.800 0.040 0.000 1.098 35 F CA -0.042 57.931 58.000 -0.045 0.000 1.172 35 F CB 0.577 39.508 39.000 -0.115 0.000 1.072 35 F HN 0.219 nan 8.300 nan 0.000 0.555 36 K N 0.461 120.956 120.400 0.158 0.000 2.570 36 K HA 0.232 4.552 4.320 -0.000 0.000 0.210 36 K C 0.086 176.671 176.600 -0.025 0.000 1.048 36 K CA 0.109 56.490 56.287 0.156 0.000 1.167 36 K CB -0.441 32.183 32.500 0.207 0.000 0.892 36 K HN 0.147 nan 8.250 nan 0.000 0.480 37 N N 0.734 119.275 118.700 -0.264 0.000 2.413 37 N HA -0.051 4.689 4.740 -0.000 0.000 0.207 37 N C 0.223 175.488 175.510 -0.408 0.000 1.206 37 N CA 0.202 52.796 53.050 -0.759 0.000 0.832 37 N CB 0.275 38.341 38.487 -0.701 0.000 1.037 37 N HN 0.037 nan 8.380 nan 0.000 0.467 38 T N -0.343 114.123 114.554 -0.145 0.000 2.926 38 T HA 0.127 4.477 4.350 -0.000 0.000 0.307 38 T C 1.166 175.848 174.700 -0.031 0.000 1.059 38 T CA -0.411 61.674 62.100 -0.025 0.000 1.122 38 T CB 0.695 69.630 68.868 0.113 0.000 0.972 38 T HN 0.084 nan 8.240 nan 0.000 0.545 39 V N 3.040 122.939 119.914 -0.025 0.000 3.271 39 V HA 0.517 4.637 4.120 -0.000 0.000 0.327 39 V C -0.569 175.511 176.094 -0.024 0.000 1.389 39 V CA -0.338 61.953 62.300 -0.015 0.000 1.156 39 V CB -1.222 30.595 31.823 -0.011 0.000 1.103 39 V HN 0.726 nan 8.190 nan 0.000 0.453 40 L N -2.844 118.354 121.223 -0.041 0.000 2.982 40 L HA 0.875 5.215 4.340 -0.000 0.000 0.262 40 L C -0.439 176.373 176.870 -0.096 0.000 0.932 40 L CA -0.037 54.762 54.840 -0.067 0.000 1.058 40 L CB 0.913 42.914 42.059 -0.097 0.000 1.665 40 L HN 0.077 nan 8.230 nan 0.000 0.499 41 E N 2.135 122.306 120.200 -0.049 0.000 3.383 41 E HA 0.330 4.680 4.350 -0.000 0.000 0.256 41 E C -1.575 175.036 176.600 0.017 0.000 1.197 41 E CA 0.870 57.259 56.400 -0.019 0.000 1.851 41 E CB -0.292 29.432 29.700 0.040 0.000 2.128 41 E HN 0.471 nan 8.360 nan 0.000 0.951 42 P HA -0.290 nan 4.420 nan 0.000 0.233 42 P C 0.389 177.706 177.300 0.028 0.000 1.141 42 P CA 2.775 65.885 63.100 0.017 0.000 0.951 42 P CB 0.026 31.731 31.700 0.009 0.000 0.778 43 E N -2.538 117.675 120.200 0.023 0.000 4.452 43 E HA 0.196 4.546 4.350 -0.000 0.000 0.189 43 E C -0.294 176.319 176.600 0.022 0.000 1.163 43 E CA -0.604 55.816 56.400 0.034 0.000 0.841 43 E CB -0.340 29.369 29.700 0.015 0.000 2.367 43 E HN -0.311 nan 8.360 nan 0.000 0.483 44 E N 1.458 121.653 120.200 -0.008 0.000 2.037 44 E HA 0.075 4.425 4.350 -0.000 0.000 0.253 44 E C -0.787 175.762 176.600 -0.086 0.000 1.265 44 E CA 0.393 56.770 56.400 -0.038 0.000 0.972 44 E CB 0.008 29.688 29.700 -0.033 0.000 1.054 44 E HN 0.175 nan 8.360 nan 0.000 0.432 45 R N 2.472 122.892 120.500 -0.133 0.000 2.831 45 R HA 0.484 4.824 4.340 -0.000 0.000 0.266 45 R C -2.501 173.614 176.300 -0.309 0.000 1.051 45 R CA -2.467 53.484 56.100 -0.248 0.000 0.943 45 R CB -0.740 29.371 30.300 -0.316 0.000 1.228 45 R HN 0.168 nan 8.270 nan 0.000 0.467 46 P HA -0.146 nan 4.420 nan 0.000 0.271 46 P C -0.745 176.409 177.300 -0.243 0.000 1.164 46 P CA 1.051 63.966 63.100 -0.308 0.000 0.758 46 P CB 0.296 31.692 31.700 -0.507 0.000 0.769 47 K N 0.721 121.039 120.400 -0.138 0.000 2.636 47 K HA 0.513 4.833 4.320 -0.000 0.000 0.268 47 K C -0.862 175.679 176.600 -0.098 0.000 0.958 47 K CA -1.009 55.158 56.287 -0.200 0.000 0.875 47 K CB 0.879 33.199 32.500 -0.300 0.000 1.382 47 K HN 0.453 nan 8.250 nan 0.000 0.405 48 M N -0.054 119.493 119.600 -0.088 0.000 2.739 48 M HA 0.419 4.899 4.480 -0.000 0.000 0.284 48 M C -0.606 175.671 176.300 -0.039 0.000 1.103 48 M CA -0.745 54.530 55.300 -0.042 0.000 0.809 48 M CB 1.857 34.447 32.600 -0.017 0.000 1.708 48 M HN 0.615 nan 8.290 nan 0.000 0.481 49 Q N -0.556 119.233 119.800 -0.019 0.000 2.089 49 Q HA 0.226 4.566 4.340 -0.000 0.000 0.248 49 Q C 0.347 176.346 176.000 -0.001 0.000 0.828 49 Q CA -0.077 55.720 55.803 -0.010 0.000 1.102 49 Q CB 1.071 29.804 28.738 -0.009 0.000 1.221 49 Q HN 0.902 nan 8.270 nan 0.000 0.455 50 T N 0.638 115.193 114.554 0.001 0.000 2.942 50 T HA 0.010 4.360 4.350 -0.000 0.000 0.265 50 T C 1.287 175.994 174.700 0.012 0.000 1.062 50 T CA 1.042 63.145 62.100 0.005 0.000 1.139 50 T CB 0.127 68.998 68.868 0.004 0.000 0.883 50 T HN 0.374 nan 8.240 nan 0.000 0.468 51 L N -2.541 118.693 121.223 0.018 0.000 3.010 51 L HA 0.660 5.000 4.340 -0.000 0.000 0.223 51 L C -0.071 176.818 176.870 0.031 0.000 1.864 51 L CA -0.793 54.068 54.840 0.034 0.000 2.442 51 L CB 0.685 42.775 42.059 0.051 0.000 2.319 51 L HN -0.404 nan 8.230 nan 0.000 0.633 52 E N -0.203 120.029 120.200 0.054 0.000 2.713 52 E HA 0.189 4.539 4.350 -0.000 0.000 0.199 52 E C 0.388 176.975 176.600 -0.022 0.000 0.940 52 E CA 0.479 56.890 56.400 0.018 0.000 1.310 52 E CB 1.340 31.083 29.700 0.072 0.000 1.129 52 E HN 0.738 nan 8.360 nan 0.000 0.557 53 G N 1.938 110.801 108.800 0.105 0.000 3.506 53 G HA2 0.254 4.214 3.960 -0.000 0.000 0.268 53 G HA3 0.254 4.214 3.960 -0.000 0.000 0.268 53 G C 0.669 175.615 174.900 0.077 0.000 0.959 53 G CA -0.294 44.955 45.100 0.249 0.000 1.823 53 G HN 0.119 nan 8.290 nan 0.000 0.615 54 L N 0.544 121.689 121.223 -0.131 0.000 2.599 54 L HA 0.279 4.619 4.340 -0.000 0.000 0.230 54 L C 1.781 178.779 176.870 0.212 0.000 1.141 54 L CA 0.025 54.875 54.840 0.018 0.000 0.877 54 L CB -0.219 41.857 42.059 0.029 0.000 1.009 54 L HN 0.353 nan 8.230 nan 0.000 0.447 55 F N -0.202 119.903 119.950 0.258 0.000 2.154 55 F HA -0.281 4.246 4.527 0.000 0.000 0.301 55 F C 2.265 178.260 175.800 0.325 0.000 1.087 55 F CA 1.573 59.784 58.000 0.351 0.000 1.274 55 F CB -0.545 38.567 39.000 0.186 0.000 1.009 55 F HN 0.294 nan 8.300 nan 0.000 0.485 56 D N -0.018 120.530 120.400 0.248 0.000 2.089 56 D HA -0.106 4.534 4.640 -0.000 0.000 0.246 56 D C 0.949 176.845 176.300 -0.673 0.000 1.015 56 D CA 1.695 55.652 54.000 -0.072 0.000 0.917 56 D CB -0.153 40.607 40.800 -0.066 0.000 1.015 56 D HN 0.310 nan 8.370 nan 0.000 0.425 57 D N -0.554 119.441 120.400 -0.676 0.000 2.819 57 D HA 0.224 4.864 4.640 -0.000 0.000 0.326 57 D C -2.102 173.825 176.300 -0.621 0.000 1.408 57 D CA -0.748 52.605 54.000 -1.078 0.000 0.811 57 D CB 0.525 40.877 40.800 -0.746 0.000 1.148 57 D HN 0.054 nan 8.370 nan 0.000 0.457 58 P HA 0.047 nan 4.420 nan 0.000 0.323 58 P C 0.102 177.301 177.300 -0.168 0.000 1.435 58 P CA -0.246 62.736 63.100 -0.197 0.000 0.853 58 P CB 0.201 31.860 31.700 -0.068 0.000 2.066 59 N N -0.317 118.343 118.700 -0.066 0.000 2.429 59 N HA 0.077 4.817 4.740 -0.000 0.000 0.271 59 N C 0.945 176.430 175.510 -0.040 0.000 1.272 59 N CA -0.139 52.897 53.050 -0.024 0.000 0.921 59 N CB 0.278 38.785 38.487 0.034 0.000 1.128 59 N HN 0.220 nan 8.380 nan 0.000 0.481 60 A N 3.548 126.358 122.820 -0.016 0.000 2.015 60 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 60 A C 1.598 179.171 177.584 -0.017 0.000 1.163 60 A CA 1.309 53.347 52.037 0.003 0.000 0.646 60 A CB -0.140 18.890 19.000 0.051 0.000 0.806 60 A HN 0.885 nan 8.150 nan 0.000 0.448 61 E N -1.705 118.509 120.200 0.023 0.000 2.472 61 E HA 0.070 4.420 4.350 -0.000 0.000 0.196 61 E C 1.005 177.662 176.600 0.095 0.000 1.033 61 E CA 0.888 57.313 56.400 0.042 0.000 0.886 61 E CB -0.641 29.064 29.700 0.009 0.000 0.944 61 E HN 0.223 nan 8.360 nan 0.000 0.492 62 T N -0.034 114.613 114.554 0.154 0.000 3.148 62 T HA 0.026 4.376 4.350 -0.000 0.000 0.253 62 T C -0.068 174.831 174.700 0.332 0.000 1.134 62 T CA 0.405 62.621 62.100 0.193 0.000 1.051 62 T CB -0.167 68.813 68.868 0.187 0.000 0.959 62 T HN 0.313 nan 8.240 nan 0.000 0.525 63 W N 1.028 122.330 121.300 0.002 0.000 2.922 63 W HA 0.512 5.172 4.660 -0.000 0.000 0.260 63 W C 2.479 178.970 176.519 -0.047 0.000 1.088 63 W CA -0.312 57.024 57.345 -0.015 0.000 1.694 63 W CB -1.251 28.195 29.460 -0.023 0.000 1.064 63 W HN 0.151 nan 8.180 nan 0.000 0.611 64 A N 0.927 123.865 122.820 0.197 0.000 1.863 64 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 64 A C 1.982 179.586 177.584 0.032 0.000 1.233 64 A CA 3.081 55.159 52.037 0.068 0.000 0.655 64 A CB -1.197 17.814 19.000 0.018 0.000 0.839 64 A HN 0.253 nan 8.150 nan 0.000 0.454 65 M N -1.687 117.923 119.600 0.016 0.000 2.106 65 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 65 M C 2.180 178.477 176.300 -0.005 0.000 1.068 65 M CA 2.134 57.422 55.300 -0.019 0.000 1.100 65 M CB -0.351 32.229 32.600 -0.032 0.000 1.351 65 M HN 0.275 nan 8.290 nan 0.000 0.404 66 K N 0.515 120.926 120.400 0.019 0.000 2.360 66 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 66 K C 1.499 178.082 176.600 -0.027 0.000 1.046 66 K CA 1.206 57.486 56.287 -0.012 0.000 0.945 66 K CB 0.041 32.522 32.500 -0.031 0.000 0.750 66 K HN 0.442 nan 8.250 nan 0.000 0.464 67 E N -1.020 119.177 120.200 -0.003 0.000 2.132 67 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 67 E C 1.598 178.206 176.600 0.012 0.000 0.951 67 E CA 0.229 56.625 56.400 -0.007 0.000 0.843 67 E CB -0.070 29.634 29.700 0.007 0.000 0.807 67 E HN 0.031 nan 8.360 nan 0.000 0.467 68 L N 1.592 122.826 121.223 0.020 0.000 2.081 68 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 68 L C 2.124 179.018 176.870 0.040 0.000 1.080 68 L CA 1.393 56.258 54.840 0.040 0.000 0.754 68 L CB -0.381 41.672 42.059 -0.010 0.000 0.893 68 L HN 0.155 nan 8.230 nan 0.000 0.433 69 L N -1.249 119.980 121.223 0.010 0.000 1.989 69 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 69 L C 0.899 177.779 176.870 0.018 0.000 1.071 69 L CA 0.987 55.832 54.840 0.008 0.000 0.749 69 L CB -0.652 41.403 42.059 -0.008 0.000 0.890 69 L HN 0.209 nan 8.230 nan 0.000 0.431 70 T N -0.157 114.402 114.554 0.008 0.000 2.926 70 T HA 0.150 4.500 4.350 -0.000 0.000 0.307 70 T C 0.581 175.294 174.700 0.021 0.000 1.059 70 T CA -0.025 62.079 62.100 0.006 0.000 1.122 70 T CB 0.961 69.824 68.868 -0.008 0.000 0.972 70 T HN 0.374 nan 8.240 nan 0.000 0.545 71 G N 2.138 110.947 108.800 0.016 0.000 2.821 71 G HA2 0.234 4.194 3.960 -0.000 0.000 0.289 71 G HA3 0.234 4.194 3.960 -0.000 0.000 0.289 71 G C 0.640 175.544 174.900 0.008 0.000 0.771 71 G CA -0.388 44.722 45.100 0.016 0.000 1.908 71 G HN 0.628 nan 8.290 nan 0.000 0.539 72 R N 1.073 121.585 120.500 0.019 0.000 4.019 72 R HA 0.230 4.570 4.340 -0.000 0.000 0.140 72 R C 0.705 177.015 176.300 0.017 0.000 1.486 72 R CA -0.649 55.458 56.100 0.012 0.000 1.119 72 R CB -0.221 30.086 30.300 0.011 0.000 1.357 72 R HN 0.327 nan 8.270 nan 0.000 0.449 73 L N 2.320 123.573 121.223 0.050 0.000 2.535 73 L HA -0.044 4.296 4.340 -0.000 0.000 0.301 73 L C -0.260 176.633 176.870 0.038 0.000 1.275 73 L CA 0.374 55.260 54.840 0.077 0.000 0.843 73 L CB 0.251 42.397 42.059 0.146 0.000 1.094 73 L HN 0.028 nan 8.230 nan 0.000 0.532 74 V N 2.139 122.067 119.914 0.024 0.000 2.588 74 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 74 V C -0.679 175.415 176.094 -0.001 0.000 1.042 74 V CA -0.545 61.682 62.300 -0.122 0.000 0.877 74 V CB 1.410 33.179 31.823 -0.090 0.000 0.996 74 V HN 0.535 nan 8.190 nan 0.000 0.425 75 F N 1.584 121.534 119.950 0.001 0.000 2.574 75 F HA 1.014 5.541 4.527 0.000 0.000 0.313 75 F C 0.076 175.880 175.800 0.006 0.000 1.130 75 F CA -0.768 57.234 58.000 0.003 0.000 0.936 75 F CB 1.822 40.823 39.000 0.001 0.000 1.219 75 F HN 0.726 nan 8.300 nan 0.000 0.445 76 G N 1.457 110.358 108.800 0.168 0.000 2.687 76 G HA2 0.336 4.296 3.960 -0.000 0.000 0.291 76 G HA3 0.336 4.296 3.960 -0.000 0.000 0.291 76 G C -0.599 174.362 174.900 0.101 0.000 1.420 76 G CA -0.686 44.476 45.100 0.103 0.000 0.796 76 G HN 0.732 nan 8.290 nan 0.000 0.485 77 E N -0.710 119.535 120.200 0.074 0.000 2.047 77 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 77 E C 0.009 176.636 176.600 0.045 0.000 0.987 77 E CA 0.679 57.115 56.400 0.060 0.000 0.799 77 E CB 0.104 29.833 29.700 0.049 0.000 0.752 77 E HN 0.296 nan 8.360 nan 0.000 0.449 78 N N 0.997 119.718 118.700 0.035 0.000 2.762 78 N HA 0.055 4.795 4.740 -0.000 0.000 0.252 78 N C 0.028 175.551 175.510 0.022 0.000 1.269 78 N CA -0.084 52.982 53.050 0.027 0.000 0.799 78 N CB 1.217 39.717 38.487 0.020 0.000 1.173 78 N HN 0.104 nan 8.380 nan 0.000 0.516 79 L N 0.695 121.933 121.223 0.026 0.000 1.958 79 L HA 0.328 4.668 4.340 -0.000 0.000 0.211 79 L C 0.252 177.130 176.870 0.013 0.000 1.139 79 L CA 1.137 55.988 54.840 0.018 0.000 0.815 79 L CB -0.142 41.933 42.059 0.026 0.000 0.910 79 L HN -0.031 nan 8.230 nan 0.000 0.456 80 V N 0.918 120.842 119.914 0.016 0.000 2.435 80 V HA 0.294 4.414 4.120 -0.000 0.000 0.290 80 V C -1.955 174.147 176.094 0.013 0.000 1.030 80 V CA -1.524 60.783 62.300 0.012 0.000 0.881 80 V CB 0.809 32.638 31.823 0.010 0.000 0.983 80 V HN 0.434 nan 8.190 nan 0.000 0.445 81 P HA -0.096 nan 4.420 nan 0.000 0.265 81 P C 0.845 178.153 177.300 0.014 0.000 1.151 81 P CA 0.388 63.495 63.100 0.011 0.000 0.755 81 P CB 0.485 32.190 31.700 0.008 0.000 0.756 82 E N 2.358 122.567 120.200 0.015 0.000 2.017 82 E HA -0.279 4.071 4.350 -0.000 0.000 0.220 82 E C 1.436 178.048 176.600 0.020 0.000 1.032 82 E CA 1.604 58.015 56.400 0.018 0.000 0.888 82 E CB -0.923 28.787 29.700 0.017 0.000 0.801 82 E HN 0.608 nan 8.360 nan 0.000 0.503 83 D N 0.330 120.741 120.400 0.018 0.000 2.097 83 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 83 D C 1.990 178.301 176.300 0.020 0.000 0.989 83 D CA 0.827 54.840 54.000 0.021 0.000 0.827 83 D CB -0.060 40.751 40.800 0.018 0.000 0.966 83 D HN -0.047 nan 8.370 nan 0.000 0.456 84 R N 0.009 120.517 120.500 0.014 0.000 2.377 84 R HA -0.084 4.256 4.340 -0.000 0.000 0.207 84 R C 1.980 178.283 176.300 0.005 0.000 1.075 84 R CA 0.049 56.155 56.100 0.010 0.000 1.035 84 R CB -0.318 29.986 30.300 0.006 0.000 0.857 84 R HN 0.201 nan 8.270 nan 0.000 0.475 85 L N 0.798 122.025 121.223 0.008 0.000 1.961 85 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 85 L C 2.228 179.087 176.870 -0.020 0.000 1.075 85 L CA 1.897 56.736 54.840 -0.001 0.000 0.749 85 L CB -0.652 41.412 42.059 0.008 0.000 0.890 85 L HN 0.317 nan 8.230 nan 0.000 0.433 86 Q N -0.362 119.439 119.800 0.002 0.000 2.173 86 Q HA -0.331 4.009 4.340 -0.000 0.000 0.208 86 Q C 2.189 178.190 176.000 0.002 0.000 0.989 86 Q CA 2.224 58.032 55.803 0.009 0.000 0.872 86 Q CB -0.803 28.009 28.738 0.123 0.000 0.909 86 Q HN 0.599 nan 8.270 nan 0.000 0.420 87 K N 0.636 121.046 120.400 0.016 0.000 2.057 87 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 87 K C 1.717 178.312 176.600 -0.007 0.000 1.049 87 K CA 1.461 57.758 56.287 0.016 0.000 0.931 87 K CB 0.152 32.660 32.500 0.013 0.000 0.714 87 K HN 0.211 nan 8.250 nan 0.000 0.440 88 E N 0.061 120.247 120.200 -0.023 0.000 2.481 88 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 88 E C 1.601 178.171 176.600 -0.051 0.000 1.047 88 E CA 0.449 56.830 56.400 -0.032 0.000 0.867 88 E CB 0.121 29.808 29.700 -0.022 0.000 0.858 88 E HN 0.294 nan 8.360 nan 0.000 0.513 89 M N 0.763 120.303 119.600 -0.100 0.000 2.155 89 M HA -0.031 4.449 4.480 -0.000 0.000 0.258 89 M C 1.762 178.013 176.300 -0.082 0.000 1.092 89 M CA 1.458 56.648 55.300 -0.182 0.000 1.153 89 M CB -0.097 32.113 32.600 -0.650 0.000 1.316 89 M HN -0.091 nan 8.290 nan 0.000 0.431 90 E N -0.453 119.731 120.200 -0.026 0.000 2.130 90 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 90 E C 2.058 178.685 176.600 0.046 0.000 0.998 90 E CA 1.384 57.855 56.400 0.120 0.000 0.806 90 E CB -0.263 29.523 29.700 0.142 0.000 0.738 90 E HN 0.466 nan 8.360 nan 0.000 0.459 91 R N -0.078 120.420 120.500 -0.005 0.000 2.189 91 R HA -0.070 4.270 4.340 -0.000 0.000 0.223 91 R C 1.907 178.147 176.300 -0.099 0.000 1.092 91 R CA 0.684 56.762 56.100 -0.037 0.000 0.989 91 R CB 0.123 30.400 30.300 -0.039 0.000 0.876 91 R HN 0.205 nan 8.270 nan 0.000 0.457 92 I N -1.540 118.927 120.570 -0.171 0.000 3.445 92 I HA 0.021 4.191 4.170 -0.000 0.000 0.288 92 I C 0.127 175.890 176.117 -0.591 0.000 1.198 92 I CA 0.500 61.545 61.300 -0.425 0.000 1.417 92 I CB -0.227 37.381 38.000 -0.653 0.000 1.205 92 I HN -0.068 nan 8.210 nan 0.000 0.448 93 Y N 2.716 123.028 120.300 0.019 0.000 2.334 93 Y HA 0.488 5.038 4.550 0.000 0.000 0.336 93 Y C -2.148 173.794 175.900 0.070 0.000 0.960 93 Y CA -2.319 55.808 58.100 0.045 0.000 1.164 93 Y CB 0.629 39.117 38.460 0.046 0.000 1.155 93 Y HN -0.019 nan 8.280 nan 0.000 0.478 94 P HA 0.468 nan 4.420 nan 0.000 0.279 94 P C 0.751 178.135 177.300 0.140 0.000 1.282 94 P CA 0.264 63.440 63.100 0.127 0.000 0.788 94 P CB 0.978 32.728 31.700 0.084 0.000 1.139 95 G N -2.206 106.654 108.800 0.100 0.000 2.545 95 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.195 95 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.195 95 G C 0.172 175.109 174.900 0.063 0.000 1.009 95 G CA 0.285 45.437 45.100 0.088 0.000 0.703 95 G HN 0.737 nan 8.290 nan 0.000 0.479 96 E N 0.000 120.238 120.200 0.063 0.000 2.725 96 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 96 E CA 0.000 56.421 56.400 0.036 0.000 0.976 96 E CB 0.000 29.716 29.700 0.027 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440