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 3m5k_1_A DATA FIRST_RESID 27 DATA SEQUENCE ENQTLETILN RKSVRKYKDR PVEKEKIDKL IRAGXAAPSS RDRRPWEFII DATA SEQUENCE VTDRKALDTX AEGLPFARXL KETRQAIVVC GDTIKSSNAW FLDCSAASQN DATA SEQUENCE LLLAAESXGL GAVWTAVYPY PDRIEIVRKE LRLPDHIXPL NVIPVGYPXQ DATA SEQUENCE KETPKNKYNV QQIHHNGW 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.600 176.600 -0.000 0.000 1.382 27 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 27 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 28 N N 3.527 122.227 118.700 -0.000 0.000 2.569 28 N HA 0.179 4.919 4.740 -0.000 0.000 0.254 28 N C 0.232 175.744 175.510 0.003 0.000 1.004 28 N CA -0.026 53.025 53.050 0.001 0.000 0.904 28 N CB 1.361 39.849 38.487 0.001 0.000 1.165 28 N HN 0.555 nan 8.380 nan 0.000 0.513 29 Q N 0.719 120.521 119.800 0.004 0.000 2.167 29 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 29 Q C 0.960 176.964 176.000 0.006 0.000 0.970 29 Q CA 1.622 57.428 55.803 0.005 0.000 0.855 29 Q CB 0.247 28.988 28.738 0.005 0.000 0.911 29 Q HN 0.600 nan 8.270 nan 0.000 0.438 30 T N 1.452 116.009 114.554 0.006 0.000 2.652 30 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 30 T C 1.705 176.412 174.700 0.011 0.000 1.039 30 T CA 1.041 63.146 62.100 0.008 0.000 1.153 30 T CB -0.284 68.589 68.868 0.008 0.000 0.863 30 T HN 0.115 nan 8.240 nan 0.000 0.428 31 L N 1.280 122.509 121.223 0.010 0.000 2.131 31 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 31 L C 2.284 179.160 176.870 0.009 0.000 1.092 31 L CA 1.681 56.527 54.840 0.010 0.000 0.759 31 L CB -0.661 41.402 42.059 0.006 0.000 0.903 31 L HN 0.300 nan 8.230 nan 0.000 0.435 32 E N -1.492 118.712 120.200 0.007 0.000 2.077 32 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 32 E C 1.930 178.538 176.600 0.013 0.000 0.989 32 E CA 1.723 58.127 56.400 0.008 0.000 0.800 32 E CB -0.202 29.502 29.700 0.006 0.000 0.746 32 E HN 0.500 nan 8.360 nan 0.000 0.452 33 T N 1.413 115.975 114.554 0.014 0.000 2.708 33 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 33 T C 1.994 176.707 174.700 0.023 0.000 1.037 33 T CA 0.938 63.049 62.100 0.018 0.000 1.146 33 T CB -0.237 68.641 68.868 0.015 0.000 0.865 33 T HN 0.098 nan 8.240 nan 0.000 0.435 34 I N 0.804 121.388 120.570 0.023 0.000 2.151 34 I HA -0.181 3.989 4.170 -0.000 0.000 0.243 34 I C 2.142 178.277 176.117 0.030 0.000 1.080 34 I CA 1.435 62.752 61.300 0.029 0.000 1.339 34 I CB -0.370 37.648 38.000 0.029 0.000 1.039 34 I HN 0.204 nan 8.210 nan 0.000 0.409 35 L N 0.070 121.307 121.223 0.024 0.000 2.313 35 L HA -0.065 4.275 4.340 -0.000 0.000 0.214 35 L C 1.732 178.616 176.870 0.022 0.000 1.119 35 L CA 0.657 55.511 54.840 0.023 0.000 0.809 35 L CB -0.447 41.620 42.059 0.013 0.000 0.933 35 L HN 0.311 nan 8.230 nan 0.000 0.449 36 N N -0.233 118.480 118.700 0.022 0.000 2.325 36 N HA -0.008 4.732 4.740 -0.000 0.000 0.182 36 N C 0.720 176.248 175.510 0.029 0.000 1.088 36 N CA 0.037 53.101 53.050 0.023 0.000 0.879 36 N CB 0.273 38.772 38.487 0.021 0.000 0.983 36 N HN 0.214 nan 8.380 nan 0.000 0.471 37 R N 2.749 123.269 120.500 0.034 0.000 2.585 37 R HA -0.048 4.292 4.340 -0.000 0.000 0.275 37 R C 0.025 176.351 176.300 0.043 0.000 1.018 37 R CA 0.704 56.829 56.100 0.042 0.000 1.072 37 R CB 0.338 30.668 30.300 0.049 0.000 0.953 37 R HN 0.048 nan 8.270 nan 0.000 0.419 38 K N 1.702 122.131 120.400 0.049 0.000 2.509 38 K HA 0.233 4.553 4.320 -0.000 0.000 0.266 38 K C -1.255 175.383 176.600 0.064 0.000 0.987 38 K CA -0.783 55.533 56.287 0.047 0.000 0.868 38 K CB 1.551 34.072 32.500 0.036 0.000 1.421 38 K HN 0.376 nan 8.250 nan 0.000 0.444 39 S N 0.824 116.562 115.700 0.062 0.000 2.488 39 S HA 0.219 4.689 4.470 -0.000 0.000 0.278 39 S C -0.269 174.373 174.600 0.070 0.000 1.259 39 S CA -0.593 57.657 58.200 0.084 0.000 1.061 39 S CB 0.338 63.583 63.200 0.075 0.000 0.910 39 S HN 0.338 nan 8.310 nan 0.000 0.491 40 V N 5.628 125.602 119.914 0.100 0.000 2.384 40 V HA 0.408 4.528 4.120 -0.000 0.000 0.287 40 V C 0.703 176.811 176.094 0.023 0.000 1.020 40 V CA -0.603 61.731 62.300 0.057 0.000 0.850 40 V CB 1.481 33.370 31.823 0.110 0.000 0.987 40 V HN 0.856 nan 8.190 nan 0.000 0.436 41 R N 2.489 122.886 120.500 -0.172 0.000 2.476 41 R HA 0.341 4.681 4.340 -0.000 0.000 0.276 41 R C -0.242 175.680 176.300 -0.629 0.000 0.941 41 R CA -0.168 55.785 56.100 -0.246 0.000 1.088 41 R CB 0.778 31.041 30.300 -0.061 0.000 1.216 41 R HN 0.524 nan 8.270 nan 0.000 0.533 42 K N 0.642 120.531 120.400 -0.853 0.000 2.443 42 K HA 0.384 4.704 4.320 -0.000 0.000 0.252 42 K C -1.565 174.580 176.600 -0.758 0.000 0.933 42 K CA -0.610 55.257 56.287 -0.699 0.000 0.792 42 K CB 2.024 34.359 32.500 -0.274 0.000 1.185 42 K HN -0.176 nan 8.250 nan 0.000 0.425 43 Y N 0.525 120.852 120.300 0.046 0.000 2.536 43 Y HA 0.381 4.931 4.550 -0.000 0.000 0.347 43 Y C 0.262 176.202 175.900 0.067 0.000 1.000 43 Y CA -1.292 56.844 58.100 0.061 0.000 1.051 43 Y CB 1.140 39.633 38.460 0.054 0.000 1.259 43 Y HN 0.229 nan 8.280 nan 0.000 0.468 44 K N 0.478 121.028 120.400 0.249 0.000 2.276 44 K HA -0.037 4.283 4.320 -0.000 0.000 0.259 44 K C 0.305 177.007 176.600 0.170 0.000 1.001 44 K CA 0.183 56.573 56.287 0.171 0.000 0.927 44 K CB 0.539 33.132 32.500 0.156 0.000 0.969 44 K HN 0.836 nan 8.250 nan 0.000 0.490 45 D N 0.985 121.451 120.400 0.110 0.000 2.219 45 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 45 D C 0.114 176.468 176.300 0.091 0.000 0.970 45 D CA 0.769 54.824 54.000 0.092 0.000 0.851 45 D CB 0.268 41.104 40.800 0.059 0.000 0.943 45 D HN 0.413 nan 8.370 nan 0.000 0.488 46 R N 0.729 121.286 120.500 0.095 0.000 2.543 46 R HA 0.306 4.646 4.340 -0.000 0.000 0.277 46 R C -2.244 174.135 176.300 0.133 0.000 1.074 46 R CA -1.263 54.888 56.100 0.085 0.000 1.076 46 R CB -0.258 30.065 30.300 0.039 0.000 0.993 46 R HN -0.013 nan 8.270 nan 0.000 0.459 47 P HA 0.004 nan 4.420 nan 0.000 0.272 47 P C -0.567 176.818 177.300 0.142 0.000 1.230 47 P CA -0.480 62.669 63.100 0.082 0.000 0.788 47 P CB 0.666 32.394 31.700 0.045 0.000 0.949 48 V N 2.009 121.965 119.914 0.070 0.000 2.546 48 V HA 0.086 4.206 4.120 -0.000 0.000 0.284 48 V C 0.718 176.840 176.094 0.047 0.000 1.050 48 V CA -0.307 62.025 62.300 0.052 0.000 0.981 48 V CB 0.204 31.952 31.823 -0.124 0.000 0.990 48 V HN 0.509 nan 8.190 nan 0.000 0.474 49 E N 2.661 122.910 120.200 0.081 0.000 2.442 49 E HA 0.031 4.381 4.350 -0.000 0.000 0.262 49 E C 1.148 177.752 176.600 0.007 0.000 1.004 49 E CA 0.024 56.452 56.400 0.047 0.000 0.928 49 E CB 0.419 30.156 29.700 0.062 0.000 0.937 49 E HN 0.422 nan 8.360 nan 0.000 0.446 50 K N 2.112 122.513 120.400 0.000 0.000 2.152 50 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 50 K C 2.282 178.868 176.600 -0.024 0.000 1.048 50 K CA 1.640 57.919 56.287 -0.015 0.000 0.933 50 K CB -0.795 31.698 32.500 -0.011 0.000 0.721 50 K HN 0.697 nan 8.250 nan 0.000 0.447 51 E N 1.446 121.638 120.200 -0.015 0.000 2.106 51 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 51 E C 1.967 178.548 176.600 -0.032 0.000 0.984 51 E CA 1.672 58.059 56.400 -0.021 0.000 0.806 51 E CB -0.530 29.165 29.700 -0.009 0.000 0.750 51 E HN 0.604 nan 8.360 nan 0.000 0.458 52 K N -0.435 119.949 120.400 -0.027 0.000 2.057 52 K HA 0.068 4.388 4.320 -0.000 0.000 0.206 52 K C 2.355 178.910 176.600 -0.075 0.000 1.050 52 K CA 1.233 57.492 56.287 -0.046 0.000 0.935 52 K CB -0.261 32.214 32.500 -0.041 0.000 0.715 52 K HN 0.384 nan 8.250 nan 0.000 0.439 53 I N 1.394 121.920 120.570 -0.073 0.000 2.208 53 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 53 I C 2.161 178.214 176.117 -0.106 0.000 1.097 53 I CA 1.412 62.659 61.300 -0.088 0.000 1.363 53 I CB -0.323 37.635 38.000 -0.070 0.000 1.051 53 I HN 0.183 nan 8.210 nan 0.000 0.413 54 D N 0.905 121.251 120.400 -0.090 0.000 2.144 54 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 54 D C 2.153 178.376 176.300 -0.129 0.000 0.978 54 D CA 1.320 55.256 54.000 -0.106 0.000 0.833 54 D CB 0.111 40.866 40.800 -0.074 0.000 0.961 54 D HN 0.145 nan 8.370 nan 0.000 0.470 55 K N -0.423 119.913 120.400 -0.106 0.000 2.097 55 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 55 K C 2.183 178.698 176.600 -0.141 0.000 1.050 55 K CA 0.548 56.770 56.287 -0.108 0.000 0.938 55 K CB -0.010 32.444 32.500 -0.076 0.000 0.718 55 K HN 0.225 nan 8.250 nan 0.000 0.442 56 L N 0.571 121.705 121.223 -0.148 0.000 2.046 56 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 56 L C 2.237 178.943 176.870 -0.273 0.000 1.077 56 L CA 1.319 56.058 54.840 -0.169 0.000 0.747 56 L CB -0.366 41.609 42.059 -0.140 0.000 0.896 56 L HN 0.173 nan 8.230 nan 0.000 0.432 57 I N -1.203 119.153 120.570 -0.356 0.000 2.500 57 I HA -0.169 4.001 4.170 -0.000 0.000 0.252 57 I C 2.715 178.462 176.117 -0.616 0.000 1.142 57 I CA 0.612 61.502 61.300 -0.683 0.000 1.451 57 I CB -0.252 37.344 38.000 -0.674 0.000 1.093 57 I HN 0.138 nan 8.210 nan 0.000 0.430 58 R N 0.927 121.215 120.500 -0.353 0.000 2.083 58 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 58 R C 2.471 178.623 176.300 -0.247 0.000 1.137 58 R CA 1.733 57.682 56.100 -0.252 0.000 0.951 58 R CB -0.526 29.681 30.300 -0.156 0.000 0.851 58 R HN 0.375 nan 8.270 nan 0.000 0.434 59 A N 1.074 123.758 122.820 -0.226 0.000 1.865 59 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 59 A C 1.551 178.992 177.584 -0.238 0.000 1.191 59 A CA 1.576 53.503 52.037 -0.184 0.000 0.623 59 A CB -1.212 17.705 19.000 -0.137 0.000 0.826 59 A HN 0.459 nan 8.150 nan 0.000 0.444 63 A N 1.791 124.508 122.820 -0.172 0.000 2.492 63 A HA 0.527 4.847 4.320 -0.000 0.000 0.236 63 A C -1.516 176.179 177.584 0.185 0.000 1.078 63 A CA -0.056 51.956 52.037 -0.041 0.000 0.773 63 A CB -0.549 18.360 19.000 -0.151 0.000 1.023 63 A HN 0.340 nan 8.150 nan 0.000 0.504 64 P HA 0.321 nan 4.420 nan 0.000 0.274 64 P C -0.503 176.956 177.300 0.266 0.000 1.246 64 P CA -0.152 63.057 63.100 0.182 0.000 0.795 64 P CB 1.148 32.912 31.700 0.106 0.000 1.006 65 S N -0.297 115.500 115.700 0.161 0.000 2.603 65 S HA 0.291 4.761 4.470 -0.000 0.000 0.274 65 S C -0.632 173.963 174.600 -0.009 0.000 1.168 65 S CA -0.584 57.659 58.200 0.071 0.000 0.963 65 S CB 0.693 63.859 63.200 -0.056 0.000 1.078 65 S HN 0.511 nan 8.310 nan 0.000 0.477 66 S N 3.625 119.299 115.700 -0.044 0.000 2.546 66 S HA 0.202 4.672 4.470 -0.000 0.000 0.290 66 S C 0.798 175.359 174.600 -0.064 0.000 1.262 66 S CA 0.400 58.566 58.200 -0.057 0.000 1.083 66 S CB -0.285 62.862 63.200 -0.087 0.000 0.859 66 S HN 0.842 nan 8.310 nan 0.000 0.495 67 R N 2.449 122.923 120.500 -0.044 0.000 3.953 67 R HA -0.185 4.155 4.340 -0.000 0.000 0.340 67 R C 0.096 176.365 176.300 -0.051 0.000 1.195 67 R CA 1.016 57.090 56.100 -0.043 0.000 0.929 67 R CB -2.856 27.415 30.300 -0.049 0.000 1.402 67 R HN 0.979 nan 8.270 nan 0.000 0.540 68 D N -0.026 120.345 120.400 -0.049 0.000 2.692 68 D HA -0.203 4.437 4.640 -0.000 0.000 0.233 68 D C 0.790 177.021 176.300 -0.115 0.000 1.172 68 D CA 1.429 55.394 54.000 -0.059 0.000 0.636 68 D CB -0.368 40.420 40.800 -0.020 0.000 1.028 68 D HN 0.564 nan 8.370 nan 0.000 0.419 69 R N 0.042 120.442 120.500 -0.168 0.000 2.276 69 R HA 0.206 4.546 4.340 -0.000 0.000 0.196 69 R C 0.743 176.835 176.300 -0.347 0.000 0.961 69 R CA 0.228 56.208 56.100 -0.200 0.000 1.024 69 R CB 0.234 30.439 30.300 -0.158 0.000 0.940 69 R HN 0.208 nan 8.270 nan 0.000 0.480 70 R N 0.389 120.538 120.500 -0.586 0.000 3.188 70 R HA -0.102 4.238 4.340 -0.000 0.000 0.247 70 R C -2.094 173.517 176.300 -1.148 0.000 0.918 70 R CA 0.199 55.583 56.100 -1.192 0.000 0.629 70 R CB -1.013 28.892 30.300 -0.659 0.000 1.087 70 R HN 0.303 nan 8.270 nan 0.000 0.462 71 P HA -0.061 nan 4.420 nan 0.000 0.255 71 P C -0.237 176.904 177.300 -0.264 0.000 1.357 71 P CA 0.201 63.056 63.100 -0.408 0.000 0.839 71 P CB -0.036 31.549 31.700 -0.192 0.000 1.356 72 W N 0.581 121.850 121.300 -0.052 0.000 2.303 72 W HA 0.671 5.331 4.660 0.000 0.000 0.334 72 W C -0.086 176.302 176.519 -0.218 0.000 1.197 72 W CA -0.775 56.455 57.345 -0.192 0.000 1.262 72 W CB 0.184 29.499 29.460 -0.243 0.000 1.153 72 W HN -0.222 nan 8.180 nan 0.000 0.596 73 E N 1.573 121.689 120.200 -0.140 0.000 2.308 73 E HA 0.352 4.702 4.350 -0.000 0.000 0.275 73 E C -1.856 174.531 176.600 -0.354 0.000 0.890 73 E CA -0.955 55.385 56.400 -0.100 0.000 0.754 73 E CB 2.126 31.776 29.700 -0.083 0.000 1.207 73 E HN 0.381 nan 8.360 nan 0.000 0.426 74 F N 2.373 122.345 119.950 0.036 0.000 2.449 74 F HA 0.416 4.943 4.527 0.000 0.000 0.342 74 F C 0.237 176.026 175.800 -0.018 0.000 1.127 74 F CA -0.926 57.069 58.000 -0.009 0.000 0.975 74 F CB 1.154 40.136 39.000 -0.030 0.000 1.146 74 F HN 0.202 nan 8.300 nan 0.000 0.444 75 I N 5.210 125.841 120.570 0.102 0.000 2.330 75 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 75 I C -0.087 176.062 176.117 0.054 0.000 1.001 75 I CA -0.757 60.577 61.300 0.056 0.000 1.193 75 I CB 1.069 39.075 38.000 0.010 0.000 1.345 75 I HN 0.497 nan 8.210 nan 0.000 0.461 76 I N 6.568 127.164 120.570 0.042 0.000 2.312 76 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 76 I C -0.110 176.010 176.117 0.005 0.000 1.031 76 I CA -0.500 60.810 61.300 0.017 0.000 1.293 76 I CB 1.168 39.171 38.000 0.005 0.000 1.403 76 I HN 0.203 nan 8.210 nan 0.000 0.484 77 V N 5.544 125.456 119.914 -0.002 0.000 2.334 77 V HA 0.226 4.346 4.120 -0.000 0.000 0.281 77 V C 0.838 176.926 176.094 -0.010 0.000 1.016 77 V CA -0.307 61.991 62.300 -0.004 0.000 0.832 77 V CB 1.144 32.966 31.823 -0.001 0.000 0.999 77 V HN 0.912 nan 8.190 nan 0.000 0.439 78 T N -0.798 113.752 114.554 -0.007 0.000 2.975 78 T HA 0.112 4.462 4.350 -0.000 0.000 0.257 78 T C 0.414 175.113 174.700 -0.002 0.000 1.003 78 T CA -0.105 61.991 62.100 -0.008 0.000 0.932 78 T CB 0.009 68.873 68.868 -0.007 0.000 1.087 78 T HN 0.531 nan 8.240 nan 0.000 0.512 79 D N 1.613 122.013 120.400 0.000 0.000 2.382 79 D HA 0.203 4.843 4.640 -0.000 0.000 0.259 79 D C 1.455 177.757 176.300 0.004 0.000 1.224 79 D CA -0.236 53.766 54.000 0.003 0.000 0.894 79 D CB 1.032 41.834 40.800 0.003 0.000 1.127 79 D HN 0.020 nan 8.370 nan 0.000 0.487 80 R N 3.819 124.322 120.500 0.006 0.000 2.096 80 R HA -0.204 4.136 4.340 -0.000 0.000 0.240 80 R C 1.626 177.932 176.300 0.009 0.000 1.139 80 R CA 1.908 58.013 56.100 0.009 0.000 0.952 80 R CB -0.191 30.114 30.300 0.010 0.000 0.854 80 R HN 0.379 nan 8.270 nan 0.000 0.436 81 K N -0.200 120.205 120.400 0.007 0.000 2.026 81 K HA -0.011 4.309 4.320 -0.000 0.000 0.208 81 K C 1.816 178.420 176.600 0.007 0.000 1.048 81 K CA 1.814 58.105 56.287 0.007 0.000 0.929 81 K CB -0.584 31.919 32.500 0.005 0.000 0.713 81 K HN 0.257 nan 8.250 nan 0.000 0.439 82 A N 0.498 123.322 122.820 0.006 0.000 1.902 82 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 82 A C 2.225 179.815 177.584 0.010 0.000 1.181 82 A CA 1.536 53.577 52.037 0.007 0.000 0.623 82 A CB -0.673 18.330 19.000 0.005 0.000 0.818 82 A HN 0.317 nan 8.150 nan 0.000 0.443 83 L N -0.504 120.725 121.223 0.010 0.000 2.017 83 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 83 L C 2.102 178.983 176.870 0.018 0.000 1.073 83 L CA 1.517 56.365 54.840 0.014 0.000 0.745 83 L CB -0.625 41.442 42.059 0.013 0.000 0.894 83 L HN 0.297 nan 8.230 nan 0.000 0.432 84 D N -0.691 119.718 120.400 0.015 0.000 2.144 84 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 84 D C 1.208 177.514 176.300 0.010 0.000 0.978 84 D CA 0.782 54.790 54.000 0.014 0.000 0.833 84 D CB -0.271 40.536 40.800 0.012 0.000 0.961 84 D HN 0.248 nan 8.370 nan 0.000 0.470 88 E N 0.343 120.539 120.200 -0.007 0.000 2.153 88 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 88 E C 1.662 178.246 176.600 -0.028 0.000 0.988 88 E CA 1.087 57.477 56.400 -0.017 0.000 0.811 88 E CB -0.109 29.585 29.700 -0.011 0.000 0.746 88 E HN 0.597 nan 8.360 nan 0.000 0.466 89 G N 0.024 108.813 108.800 -0.019 0.000 3.088 89 G HA2 0.138 4.098 3.960 -0.000 0.000 0.217 89 G HA3 0.138 4.098 3.960 -0.000 0.000 0.217 89 G C 0.399 175.282 174.900 -0.029 0.000 1.159 89 G CA -0.229 44.859 45.100 -0.021 0.000 0.760 89 G HN -0.016 nan 8.290 nan 0.000 0.550 90 L N 0.839 122.041 121.223 -0.036 0.000 2.384 90 L HA 0.308 4.648 4.340 -0.000 0.000 0.261 90 L C -1.734 175.061 176.870 -0.126 0.000 1.024 90 L CA -1.853 52.962 54.840 -0.042 0.000 0.899 90 L CB 2.502 44.572 42.059 0.019 0.000 1.243 90 L HN -0.140 nan 8.230 nan 0.000 0.449 91 P HA -0.214 nan 4.420 nan 0.000 0.219 91 P C 0.659 177.517 177.300 -0.737 0.000 1.153 91 P CA 1.801 64.561 63.100 -0.567 0.000 0.865 91 P CB 0.074 31.278 31.700 -0.827 0.000 0.788 92 F N -2.609 117.328 119.950 -0.022 0.000 2.684 92 F HA 0.449 4.976 4.527 -0.000 0.000 0.298 92 F C 1.186 177.004 175.800 0.030 0.000 1.120 92 F CA -0.259 57.739 58.000 -0.003 0.000 1.332 92 F CB -0.276 38.712 39.000 -0.021 0.000 0.986 92 F HN -0.163 nan 8.300 nan 0.000 0.524 93 A N -0.134 122.746 122.820 0.100 0.000 2.674 93 A HA 0.391 4.711 4.320 -0.000 0.000 0.286 93 A C 0.739 178.363 177.584 0.066 0.000 0.980 93 A CA -0.533 51.569 52.037 0.108 0.000 1.028 93 A CB 0.008 19.076 19.000 0.113 0.000 1.199 93 A HN -0.092 nan 8.150 nan 0.000 0.499 97 K N 0.881 121.321 120.400 0.066 0.000 2.283 97 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 97 K C 0.695 177.336 176.600 0.069 0.000 1.048 97 K CA 0.983 57.301 56.287 0.053 0.000 0.948 97 K CB 0.357 32.880 32.500 0.039 0.000 0.742 97 K HN 0.150 nan 8.250 nan 0.000 0.458 98 E N -0.008 120.257 120.200 0.108 0.000 2.499 98 E HA 0.044 4.394 4.350 -0.000 0.000 0.199 98 E C -0.211 176.517 176.600 0.213 0.000 1.016 98 E CA 0.114 56.599 56.400 0.141 0.000 0.933 98 E CB 1.146 30.927 29.700 0.136 0.000 1.050 98 E HN 0.016 nan 8.360 nan 0.000 0.462 99 T N -0.775 113.859 114.554 0.133 0.000 2.906 99 T HA 0.410 4.760 4.350 -0.000 0.000 0.295 99 T C 0.455 175.156 174.700 0.001 0.000 1.075 99 T CA -0.560 61.562 62.100 0.037 0.000 1.005 99 T CB 1.432 70.207 68.868 -0.155 0.000 1.136 99 T HN -0.093 nan 8.240 nan 0.000 0.498 100 R N 0.792 121.277 120.500 -0.026 0.000 2.312 100 R HA 0.212 4.552 4.340 -0.000 0.000 0.205 100 R C 0.189 176.467 176.300 -0.037 0.000 0.904 100 R CA 0.088 56.179 56.100 -0.015 0.000 1.052 100 R CB 0.279 30.579 30.300 0.001 0.000 1.014 100 R HN 0.600 nan 8.270 nan 0.000 0.503 101 Q N -0.080 119.673 119.800 -0.078 0.000 2.353 101 Q HA 0.665 5.005 4.340 -0.000 0.000 0.275 101 Q C -1.850 174.087 176.000 -0.106 0.000 1.029 101 Q CA -0.894 54.862 55.803 -0.079 0.000 0.848 101 Q CB 2.147 30.838 28.738 -0.078 0.000 1.390 101 Q HN -0.023 nan 8.270 nan 0.000 0.401 102 A N 2.456 125.236 122.820 -0.066 0.000 2.539 102 A HA 0.831 5.151 4.320 -0.000 0.000 0.296 102 A C -1.224 176.342 177.584 -0.030 0.000 1.073 102 A CA -0.817 51.187 52.037 -0.056 0.000 0.700 102 A CB 1.472 20.455 19.000 -0.028 0.000 1.296 102 A HN 0.668 nan 8.150 nan 0.000 0.405 103 I N 1.336 121.894 120.570 -0.021 0.000 2.406 103 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 103 I C -0.829 175.292 176.117 0.007 0.000 0.999 103 I CA -0.947 60.360 61.300 0.012 0.000 1.124 103 I CB 2.035 40.055 38.000 0.033 0.000 1.289 103 I HN 0.296 nan 8.210 nan 0.000 0.441 104 V N 7.192 127.112 119.914 0.009 0.000 2.333 104 V HA 0.256 4.376 4.120 -0.000 0.000 0.274 104 V C 0.127 176.175 176.094 -0.077 0.000 1.028 104 V CA -0.676 61.607 62.300 -0.029 0.000 0.851 104 V CB 1.481 33.291 31.823 -0.021 0.000 1.000 104 V HN 0.389 nan 8.190 nan 0.000 0.456 105 V N 4.694 124.522 119.914 -0.144 0.000 2.461 105 V HA 0.340 4.460 4.120 -0.000 0.000 0.275 105 V C 0.203 176.169 176.094 -0.213 0.000 1.047 105 V CA -0.203 61.924 62.300 -0.288 0.000 0.955 105 V CB 0.989 32.626 31.823 -0.311 0.000 0.988 105 V HN 0.982 nan 8.190 nan 0.000 0.471 106 C N 3.431 122.572 119.300 -0.264 0.000 2.667 106 C HA 0.920 5.380 4.460 -0.000 0.000 0.323 106 C C 0.752 175.626 174.990 -0.193 0.000 1.214 106 C CA -0.750 58.142 59.018 -0.209 0.000 1.721 106 C CB 1.535 29.141 27.740 -0.223 0.000 2.275 106 C HN 1.037 nan 8.230 nan 0.000 0.491 107 G N 0.364 108.970 108.800 -0.323 0.000 2.452 107 G HA2 0.522 4.482 3.960 -0.000 0.000 0.324 107 G HA3 0.522 4.482 3.960 -0.000 0.000 0.324 107 G C -1.488 173.092 174.900 -0.532 0.000 1.214 107 G CA 0.019 44.933 45.100 -0.310 0.000 0.947 107 G HN 0.724 nan 8.290 nan 0.000 0.478 108 D N 1.374 121.595 120.400 -0.297 0.000 2.339 108 D HA 0.176 4.816 4.640 -0.000 0.000 0.241 108 D C 1.716 177.887 176.300 -0.215 0.000 1.183 108 D CA -0.231 53.634 54.000 -0.225 0.000 0.859 108 D CB 1.314 42.068 40.800 -0.076 0.000 1.067 108 D HN 0.322 nan 8.370 nan 0.000 0.484 109 T N 1.241 115.630 114.554 -0.276 0.000 3.085 109 T HA 0.018 4.368 4.350 -0.000 0.000 0.263 109 T C 2.088 176.783 174.700 -0.008 0.000 1.127 109 T CA 0.271 62.263 62.100 -0.179 0.000 1.103 109 T CB -0.049 68.701 68.868 -0.196 0.000 0.921 109 T HN 0.426 nan 8.240 nan 0.000 0.510 110 I N 0.685 121.258 120.570 0.005 0.000 2.333 110 I HA -0.019 4.151 4.170 -0.000 0.000 0.246 110 I C 2.733 178.837 176.117 -0.021 0.000 1.106 110 I CA 1.019 62.312 61.300 -0.012 0.000 1.411 110 I CB -0.145 37.815 38.000 -0.068 0.000 1.082 110 I HN 0.168 nan 8.210 nan 0.000 0.420 111 K N -0.285 120.097 120.400 -0.030 0.000 2.097 111 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 111 K C 0.877 177.452 176.600 -0.041 0.000 1.050 111 K CA 0.971 57.226 56.287 -0.053 0.000 0.938 111 K CB 0.033 32.481 32.500 -0.086 0.000 0.718 111 K HN 0.069 nan 8.250 nan 0.000 0.442 112 S N 0.093 115.793 115.700 -0.001 0.000 2.413 112 S HA 0.089 4.559 4.470 -0.000 0.000 0.170 112 S C 0.465 175.149 174.600 0.140 0.000 1.294 112 S CA -0.554 57.660 58.200 0.023 0.000 1.201 112 S CB 0.567 63.750 63.200 -0.029 0.000 1.328 112 S HN 0.260 nan 8.310 nan 0.000 0.418 113 S N 2.527 118.307 115.700 0.133 0.000 2.423 113 S HA 0.009 4.479 4.470 -0.000 0.000 0.231 113 S C 1.117 175.874 174.600 0.262 0.000 1.014 113 S CA 0.681 59.027 58.200 0.243 0.000 0.965 113 S CB -0.225 63.071 63.200 0.160 0.000 0.785 113 S HN 0.670 nan 8.310 nan 0.000 0.495 114 N N 0.902 119.655 118.700 0.088 0.000 2.236 114 N HA 0.417 5.157 4.740 -0.000 0.000 0.196 114 N C 0.714 176.015 175.510 -0.349 0.000 1.114 114 N CA 0.789 53.851 53.050 0.019 0.000 0.859 114 N CB 1.021 39.532 38.487 0.039 0.000 0.982 114 N HN 0.608 nan 8.380 nan 0.000 0.493 115 A N -0.347 122.159 122.820 -0.524 0.000 2.664 115 A HA 0.092 4.412 4.320 -0.000 0.000 0.222 115 A C 1.523 178.644 177.584 -0.770 0.000 1.320 115 A CA -0.549 51.047 52.037 -0.736 0.000 1.029 115 A CB -0.591 18.212 19.000 -0.328 0.000 1.318 115 A HN 0.384 nan 8.150 nan 0.000 0.589 116 W N 1.120 122.090 121.300 -0.549 0.000 2.342 116 W HA -0.233 4.427 4.660 -0.000 0.000 0.297 116 W C 1.329 177.677 176.519 -0.286 0.000 1.213 116 W CA 1.709 58.863 57.345 -0.319 0.000 1.251 116 W CB -1.434 27.916 29.460 -0.184 0.000 1.136 116 W HN 0.488 nan 8.180 nan 0.000 0.526 117 F N 0.284 119.447 119.950 -1.311 0.000 2.365 117 F HA 0.079 4.606 4.527 -0.000 0.000 0.300 117 F C 2.145 177.694 175.800 -0.417 0.000 1.090 117 F CA 0.811 58.059 58.000 -1.253 0.000 1.408 117 F CB -1.457 36.544 39.000 -1.666 0.000 1.060 117 F HN -0.171 nan 8.300 nan 0.000 0.534 118 L N 0.282 121.202 121.223 -0.506 0.000 2.071 118 L HA -0.049 4.291 4.340 -0.000 0.000 0.201 118 L C 2.216 179.065 176.870 -0.035 0.000 1.076 118 L CA 1.024 55.766 54.840 -0.163 0.000 0.755 118 L CB -0.816 41.106 42.059 -0.229 0.000 0.915 118 L HN -0.037 nan 8.230 nan 0.000 0.445 119 D N 0.154 120.530 120.400 -0.040 0.000 2.116 119 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 119 D C 2.215 178.677 176.300 0.270 0.000 0.998 119 D CA 1.491 55.594 54.000 0.173 0.000 0.836 119 D CB -0.500 40.412 40.800 0.187 0.000 0.951 119 D HN 0.336 nan 8.370 nan 0.000 0.449 120 C N 0.196 119.621 119.300 0.209 0.000 2.446 120 C HA 0.034 4.494 4.460 -0.000 0.000 0.279 120 C C 2.895 177.922 174.990 0.062 0.000 1.366 120 C CA 0.296 59.422 59.018 0.179 0.000 1.763 120 C CB -0.795 27.078 27.740 0.222 0.000 1.929 120 C HN 0.272 nan 8.230 nan 0.000 0.509 121 S N 1.179 116.951 115.700 0.119 0.000 2.368 121 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 121 S C 2.226 176.950 174.600 0.207 0.000 1.029 121 S CA 1.274 59.619 58.200 0.242 0.000 0.988 121 S CB -0.368 63.055 63.200 0.372 0.000 0.838 121 S HN 0.713 nan 8.310 nan 0.000 0.462 122 A N 1.723 124.631 122.820 0.147 0.000 1.902 122 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 122 A C 2.358 179.968 177.584 0.042 0.000 1.181 122 A CA 1.712 53.815 52.037 0.109 0.000 0.623 122 A CB -1.134 17.928 19.000 0.104 0.000 0.818 122 A HN 0.503 nan 8.150 nan 0.000 0.443 123 A N -0.435 122.380 122.820 -0.009 0.000 1.883 123 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 123 A C 2.457 180.010 177.584 -0.050 0.000 1.186 123 A CA 2.210 54.177 52.037 -0.116 0.000 0.624 123 A CB -1.016 17.867 19.000 -0.195 0.000 0.822 123 A HN 0.461 nan 8.150 nan 0.000 0.444 124 S N -0.727 114.925 115.700 -0.080 0.000 2.359 124 S HA -0.239 4.231 4.470 -0.000 0.000 0.224 124 S C 2.170 176.773 174.600 0.005 0.000 1.035 124 S CA 1.775 59.874 58.200 -0.169 0.000 1.018 124 S CB -0.354 62.447 63.200 -0.666 0.000 0.876 124 S HN 0.672 nan 8.310 nan 0.000 0.448 125 Q N 1.931 121.809 119.800 0.130 0.000 2.084 125 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 125 Q C 1.707 177.752 176.000 0.076 0.000 0.978 125 Q CA 1.552 57.457 55.803 0.171 0.000 0.844 125 Q CB -0.570 28.285 28.738 0.194 0.000 0.898 125 Q HN 0.362 nan 8.270 nan 0.000 0.426 126 N N 0.008 118.722 118.700 0.024 0.000 2.094 126 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 126 N C 1.622 177.114 175.510 -0.031 0.000 1.023 126 N CA 1.291 54.331 53.050 -0.018 0.000 0.857 126 N CB -0.422 38.024 38.487 -0.068 0.000 1.013 126 N HN 0.358 nan 8.380 nan 0.000 0.426 127 L N 0.433 121.635 121.223 -0.035 0.000 2.056 127 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 127 L C 1.942 178.803 176.870 -0.016 0.000 1.078 127 L CA 0.967 55.777 54.840 -0.049 0.000 0.749 127 L CB -0.167 41.867 42.059 -0.042 0.000 0.901 127 L HN 0.125 nan 8.230 nan 0.000 0.433 128 L N -0.700 120.540 121.223 0.029 0.000 2.083 128 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 128 L C 2.490 179.384 176.870 0.040 0.000 1.083 128 L CA 1.164 56.039 54.840 0.059 0.000 0.752 128 L CB -0.498 41.639 42.059 0.130 0.000 0.899 128 L HN 0.338 nan 8.230 nan 0.000 0.433 129 L N -0.525 120.718 121.223 0.034 0.000 2.056 129 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 129 L C 2.930 179.801 176.870 0.002 0.000 1.078 129 L CA 1.018 55.871 54.840 0.022 0.000 0.749 129 L CB -0.741 41.331 42.059 0.023 0.000 0.901 129 L HN 0.218 nan 8.230 nan 0.000 0.433 130 A N 0.360 123.169 122.820 -0.017 0.000 1.892 130 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 130 A C 2.550 180.113 177.584 -0.035 0.000 1.188 130 A CA 2.119 54.135 52.037 -0.035 0.000 0.631 130 A CB -0.859 18.104 19.000 -0.062 0.000 0.822 130 A HN 0.419 nan 8.150 nan 0.000 0.447 131 A N -0.374 122.425 122.820 -0.036 0.000 1.851 131 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 131 A C 1.978 179.548 177.584 -0.024 0.000 1.195 131 A CA 2.368 54.378 52.037 -0.044 0.000 0.622 131 A CB -0.733 18.244 19.000 -0.037 0.000 0.831 131 A HN 0.584 nan 8.150 nan 0.000 0.444 132 E N 1.019 121.220 120.200 0.002 0.000 2.097 132 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 132 E C 1.520 178.127 176.600 0.011 0.000 1.000 132 E CA 1.241 57.650 56.400 0.015 0.000 0.804 132 E CB -0.402 29.314 29.700 0.027 0.000 0.740 132 E HN 0.713 nan 8.360 nan 0.000 0.454 136 L N 0.747 121.930 121.223 -0.066 0.000 2.387 136 L HA 0.809 5.149 4.340 -0.000 0.000 0.266 136 L C 0.875 177.730 176.870 -0.025 0.000 1.059 136 L CA -0.870 53.876 54.840 -0.156 0.000 0.801 136 L CB 1.603 43.513 42.059 -0.249 0.000 1.223 136 L HN 0.096 nan 8.230 nan 0.000 0.456 137 G N -0.122 108.691 108.800 0.022 0.000 2.420 137 G HA2 0.763 4.723 3.960 -0.000 0.000 0.331 137 G HA3 0.763 4.723 3.960 -0.000 0.000 0.331 137 G C -1.408 173.579 174.900 0.145 0.000 1.168 137 G CA -0.271 44.911 45.100 0.137 0.000 0.936 137 G HN 0.810 nan 8.290 nan 0.000 0.479 138 A N -0.012 122.906 122.820 0.164 0.000 2.610 138 A HA 0.836 5.156 4.320 -0.000 0.000 0.291 138 A C -1.624 176.071 177.584 0.186 0.000 1.086 138 A CA -0.629 51.494 52.037 0.143 0.000 0.677 138 A CB 1.944 20.977 19.000 0.055 0.000 1.278 138 A HN 1.965 nan 8.150 nan 0.000 0.414 139 V N 1.102 121.136 119.914 0.199 0.000 2.777 139 V HA 0.646 4.766 4.120 -0.000 0.000 0.306 139 V C -1.858 174.400 176.094 0.274 0.000 1.112 139 V CA -0.511 61.924 62.300 0.225 0.000 0.917 139 V CB 1.826 33.777 31.823 0.213 0.000 1.018 139 V HN 1.199 nan 8.190 nan 0.000 0.426 140 W N 6.914 128.263 121.300 0.081 0.000 2.485 140 W HA 0.545 5.205 4.660 -0.000 0.000 0.315 140 W C -0.037 176.539 176.519 0.095 0.000 1.304 140 W CA 0.136 57.532 57.345 0.086 0.000 1.345 140 W CB 0.808 30.315 29.460 0.078 0.000 1.368 140 W HN 0.803 nan 8.180 nan 0.000 0.497 141 T N 3.550 118.389 114.554 0.475 0.000 2.779 141 T HA 0.708 5.058 4.350 -0.000 0.000 0.280 141 T C -0.031 174.936 174.700 0.445 0.000 0.987 141 T CA -0.784 61.550 62.100 0.389 0.000 0.966 141 T CB 1.408 70.426 68.868 0.251 0.000 0.933 141 T HN 0.619 nan 8.240 nan 0.000 0.442 142 A N 3.282 126.368 122.820 0.443 0.000 2.425 142 A HA 0.603 4.923 4.320 -0.000 0.000 0.249 142 A C 0.831 178.652 177.584 0.395 0.000 1.084 142 A CA -0.552 51.779 52.037 0.490 0.000 0.781 142 A CB 0.224 19.517 19.000 0.489 0.000 1.019 142 A HN 0.893 nan 8.150 nan 0.000 0.490 143 V N 1.480 121.635 119.914 0.401 0.000 3.430 143 V HA 0.085 4.205 4.120 -0.000 0.000 0.211 143 V C 0.765 177.103 176.094 0.407 0.000 1.173 143 V CA 0.344 62.852 62.300 0.347 0.000 1.310 143 V CB -1.307 30.659 31.823 0.238 0.000 1.361 143 V HN 0.807 nan 8.190 nan 0.000 0.512 144 Y N 5.165 125.612 120.300 0.245 0.000 2.805 144 Y HA 0.093 4.643 4.550 -0.000 0.000 0.337 144 Y C -1.688 174.261 175.900 0.082 0.000 1.252 144 Y CA -0.988 57.225 58.100 0.188 0.000 1.515 144 Y CB 0.837 39.487 38.460 0.316 0.000 1.305 144 Y HN 0.190 nan 8.280 nan 0.000 0.600 145 P HA 0.055 nan 4.420 nan 0.000 0.258 145 P C -1.455 175.482 177.300 -0.605 0.000 1.416 145 P CA 0.220 62.631 63.100 -1.149 0.000 0.927 145 P CB -0.294 30.641 31.700 -1.275 0.000 1.444 146 Y N 0.918 121.164 120.300 -0.090 0.000 2.452 146 Y HA 0.249 4.799 4.550 -0.000 0.000 0.348 146 Y C -1.135 174.772 175.900 0.012 0.000 0.985 146 Y CA -2.502 55.585 58.100 -0.022 0.000 1.214 146 Y CB 0.127 38.606 38.460 0.031 0.000 1.136 146 Y HN -0.011 nan 8.280 nan 0.000 0.523 147 P HA -0.201 nan 4.420 nan 0.000 0.218 147 P C 1.067 178.426 177.300 0.098 0.000 1.148 147 P CA 1.804 64.957 63.100 0.089 0.000 0.822 147 P CB 0.317 32.050 31.700 0.055 0.000 0.784 148 D N -0.477 119.991 120.400 0.112 0.000 2.183 148 D HA -0.149 4.491 4.640 -0.000 0.000 0.203 148 D C 1.740 178.091 176.300 0.085 0.000 0.969 148 D CA 1.066 55.114 54.000 0.080 0.000 0.842 148 D CB -0.714 40.122 40.800 0.060 0.000 0.957 148 D HN 0.190 nan 8.370 nan 0.000 0.484 149 R N 0.255 120.832 120.500 0.129 0.000 2.073 149 R HA 0.112 4.452 4.340 -0.000 0.000 0.229 149 R C 2.770 179.144 176.300 0.123 0.000 1.120 149 R CA 0.677 56.854 56.100 0.129 0.000 0.967 149 R CB -0.304 30.108 30.300 0.186 0.000 0.862 149 R HN 0.231 nan 8.270 nan 0.000 0.436 150 I N 1.177 121.830 120.570 0.140 0.000 2.163 150 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 150 I C 2.821 178.979 176.117 0.069 0.000 1.085 150 I CA 1.225 62.593 61.300 0.113 0.000 1.347 150 I CB -0.354 37.720 38.000 0.123 0.000 1.044 150 I HN 0.198 nan 8.210 nan 0.000 0.408 151 E N 1.401 121.638 120.200 0.062 0.000 2.070 151 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 151 E C 2.205 178.824 176.600 0.031 0.000 1.004 151 E CA 1.786 58.210 56.400 0.040 0.000 0.805 151 E CB -0.234 29.488 29.700 0.037 0.000 0.744 151 E HN 0.580 nan 8.360 nan 0.000 0.451 152 I N -0.042 120.549 120.570 0.036 0.000 2.353 152 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 152 I C 2.199 178.331 176.117 0.025 0.000 1.119 152 I CA 0.529 61.844 61.300 0.026 0.000 1.417 152 I CB 0.128 38.143 38.000 0.025 0.000 1.078 152 I HN -0.054 nan 8.210 nan 0.000 0.421 153 V N 1.329 121.264 119.914 0.034 0.000 2.358 153 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 153 V C 2.612 178.711 176.094 0.009 0.000 1.047 153 V CA 2.132 64.449 62.300 0.027 0.000 1.035 153 V CB -0.887 30.961 31.823 0.042 0.000 0.658 153 V HN 0.460 nan 8.190 nan 0.000 0.452 154 R N 0.520 121.024 120.500 0.008 0.000 2.091 154 R HA -0.225 4.115 4.340 -0.000 0.000 0.238 154 R C 2.414 178.709 176.300 -0.009 0.000 1.136 154 R CA 2.142 58.236 56.100 -0.011 0.000 0.959 154 R CB -0.262 30.032 30.300 -0.011 0.000 0.856 154 R HN 0.476 nan 8.270 nan 0.000 0.437 155 K N 0.032 120.432 120.400 0.001 0.000 2.025 155 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 155 K C 1.743 178.343 176.600 -0.000 0.000 1.049 155 K CA 1.401 57.689 56.287 0.001 0.000 0.933 155 K CB 0.108 32.611 32.500 0.005 0.000 0.714 155 K HN 0.129 nan 8.250 nan 0.000 0.438 156 E N 0.582 120.783 120.200 0.003 0.000 2.204 156 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 156 E C 1.619 178.218 176.600 -0.002 0.000 0.989 156 E CA 0.856 57.257 56.400 0.002 0.000 0.824 156 E CB 0.158 29.862 29.700 0.006 0.000 0.756 156 E HN 0.397 nan 8.360 nan 0.000 0.477 157 L N -0.368 120.852 121.223 -0.006 0.000 2.766 157 L HA 0.268 4.608 4.340 -0.000 0.000 0.242 157 L C -0.017 176.842 176.870 -0.019 0.000 1.136 157 L CA -0.231 54.602 54.840 -0.012 0.000 0.933 157 L CB 0.219 42.269 42.059 -0.015 0.000 1.241 157 L HN -0.095 nan 8.230 nan 0.000 0.522 158 R N 0.883 121.372 120.500 -0.017 0.000 3.333 158 R HA -0.154 4.186 4.340 -0.000 0.000 0.256 158 R C -0.482 175.797 176.300 -0.036 0.000 1.010 158 R CA 0.276 56.364 56.100 -0.020 0.000 0.680 158 R CB -2.070 28.222 30.300 -0.013 0.000 1.102 158 R HN 0.299 nan 8.270 nan 0.000 0.440 159 L N 1.578 122.770 121.223 -0.051 0.000 2.360 159 L HA 0.272 4.612 4.340 -0.000 0.000 0.276 159 L C -1.482 175.327 176.870 -0.101 0.000 1.121 159 L CA -1.998 52.788 54.840 -0.090 0.000 0.845 159 L CB 0.252 42.249 42.059 -0.105 0.000 1.143 159 L HN -0.142 nan 8.230 nan 0.000 0.452 160 P HA -0.040 nan 4.420 nan 0.000 0.268 160 P C 0.170 177.381 177.300 -0.147 0.000 1.208 160 P CA -0.114 62.918 63.100 -0.113 0.000 0.777 160 P CB 0.696 32.319 31.700 -0.128 0.000 0.875 161 D N 0.787 121.163 120.400 -0.041 0.000 2.182 161 D HA -0.239 4.401 4.640 -0.000 0.000 0.201 161 D C 1.450 177.713 176.300 -0.062 0.000 0.986 161 D CA 1.186 55.165 54.000 -0.035 0.000 0.847 161 D CB -0.255 40.552 40.800 0.012 0.000 0.942 161 D HN 0.538 nan 8.370 nan 0.000 0.467 162 H N -0.782 118.236 119.070 -0.086 0.000 2.563 162 H HA 0.054 4.610 4.556 -0.000 0.000 0.272 162 H C 0.452 175.665 175.328 -0.191 0.000 1.005 162 H CA 0.112 56.087 56.048 -0.121 0.000 1.171 162 H CB -0.144 29.561 29.762 -0.096 0.000 1.351 162 H HN 0.162 nan 8.280 nan 0.000 0.602 166 L N 2.154 123.458 121.223 0.135 0.000 2.127 166 L HA 0.194 4.534 4.340 -0.000 0.000 0.203 166 L C 0.241 177.242 176.870 0.217 0.000 1.080 166 L CA 2.081 57.084 54.840 0.271 0.000 0.768 166 L CB -0.290 41.891 42.059 0.204 0.000 0.924 166 L HN 0.763 nan 8.230 nan 0.000 0.444 167 N N -2.747 115.982 118.700 0.048 0.000 2.927 167 N HA 0.413 5.153 4.740 -0.000 0.000 0.248 167 N C -1.618 173.888 175.510 -0.006 0.000 1.443 167 N CA -0.656 52.400 53.050 0.010 0.000 0.870 167 N CB 1.433 39.712 38.487 -0.345 0.000 1.444 167 N HN -0.238 nan 8.380 nan 0.000 0.519 168 V N 0.428 120.368 119.914 0.043 0.000 2.495 168 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 168 V C -0.350 175.765 176.094 0.035 0.000 1.031 168 V CA -0.604 61.715 62.300 0.031 0.000 0.871 168 V CB 1.182 33.042 31.823 0.061 0.000 0.988 168 V HN 0.659 nan 8.190 nan 0.000 0.432 169 I N 6.610 127.181 120.570 0.002 0.000 2.460 169 I HA 0.342 4.512 4.170 -0.000 0.000 0.277 169 I C -2.511 173.604 176.117 -0.003 0.000 1.057 169 I CA -1.913 59.396 61.300 0.015 0.000 1.179 169 I CB 1.830 39.815 38.000 -0.024 0.000 1.329 169 I HN 0.403 nan 8.210 nan 0.000 0.478 170 P HA 0.163 nan 4.420 nan 0.000 0.271 170 P C -0.662 176.522 177.300 -0.193 0.000 1.218 170 P CA -0.088 62.963 63.100 -0.082 0.000 0.780 170 P CB 1.117 32.824 31.700 0.012 0.000 0.901 171 V N 1.920 121.608 119.914 -0.378 0.000 2.733 171 V HA 0.871 4.991 4.120 -0.000 0.000 0.306 171 V C 0.351 176.103 176.094 -0.570 0.000 1.084 171 V CA -0.280 61.793 62.300 -0.379 0.000 0.905 171 V CB 1.931 33.623 31.823 -0.219 0.000 1.010 171 V HN 0.888 nan 8.190 nan 0.000 0.424 172 G N 1.975 110.466 108.800 -0.515 0.000 2.559 172 G HA2 0.529 4.489 3.960 -0.000 0.000 0.291 172 G HA3 0.529 4.489 3.960 -0.000 0.000 0.291 172 G C -2.076 172.761 174.900 -0.105 0.000 1.424 172 G CA -0.687 44.216 45.100 -0.327 0.000 0.786 172 G HN 0.344 nan 8.290 nan 0.000 0.485 173 Y N 1.312 121.672 120.300 0.101 0.000 2.465 173 Y HA 0.332 4.882 4.550 0.000 0.000 0.331 173 Y C -1.461 174.547 175.900 0.179 0.000 1.102 173 Y CA -1.005 57.163 58.100 0.114 0.000 1.358 173 Y CB 0.770 39.271 38.460 0.069 0.000 1.213 173 Y HN 0.245 nan 8.280 nan 0.000 0.525 177 K N 1.485 121.896 120.400 0.018 0.000 2.451 177 K HA 0.262 4.582 4.320 -0.000 0.000 0.280 177 K C -0.365 176.244 176.600 0.014 0.000 1.020 177 K CA 0.303 56.602 56.287 0.019 0.000 1.008 177 K CB 0.147 32.657 32.500 0.016 0.000 0.917 177 K HN 0.470 nan 8.250 nan 0.000 0.478 178 E N 1.144 121.355 120.200 0.018 0.000 2.256 178 E HA 0.440 4.790 4.350 -0.000 0.000 0.267 178 E C -0.538 176.072 176.600 0.017 0.000 0.892 178 E CA -0.819 55.590 56.400 0.015 0.000 0.775 178 E CB 2.019 31.730 29.700 0.018 0.000 1.207 178 E HN 0.770 nan 8.360 nan 0.000 0.420 179 T N -0.771 113.791 114.554 0.014 0.000 2.823 179 T HA 0.574 4.924 4.350 -0.000 0.000 0.279 179 T C -2.315 172.395 174.700 0.016 0.000 0.998 179 T CA -1.893 60.215 62.100 0.015 0.000 0.994 179 T CB 1.577 70.451 68.868 0.011 0.000 0.960 179 T HN 0.141 nan 8.240 nan 0.000 0.448 180 P HA 0.327 nan 4.420 nan 0.000 0.276 180 P C -0.740 176.571 177.300 0.018 0.000 1.244 180 P CA -0.735 62.378 63.100 0.020 0.000 0.801 180 P CB 0.882 32.595 31.700 0.022 0.000 1.006 181 K N 1.472 121.883 120.400 0.018 0.000 2.218 181 K HA 0.225 4.545 4.320 -0.000 0.000 0.276 181 K C 0.420 177.035 176.600 0.025 0.000 1.022 181 K CA -0.456 55.842 56.287 0.018 0.000 0.946 181 K CB 0.339 32.846 32.500 0.012 0.000 1.000 181 K HN 0.315 nan 8.250 nan 0.000 0.468 182 N N 2.502 121.219 118.700 0.029 0.000 2.462 182 N HA 0.058 4.798 4.740 -0.000 0.000 0.242 182 N C -0.413 175.132 175.510 0.058 0.000 1.010 182 N CA -0.117 52.960 53.050 0.046 0.000 0.939 182 N CB 0.680 39.193 38.487 0.043 0.000 1.127 182 N HN 0.439 nan 8.380 nan 0.000 0.509 183 K N 2.530 122.971 120.400 0.068 0.000 2.358 183 K HA 0.005 4.325 4.320 -0.000 0.000 0.197 183 K C -0.161 176.482 176.600 0.072 0.000 1.025 183 K CA -0.370 55.948 56.287 0.051 0.000 1.104 183 K CB 0.258 32.775 32.500 0.029 0.000 0.855 183 K HN 0.466 nan 8.250 nan 0.000 0.531 184 Y N 2.774 123.069 120.300 -0.007 0.000 2.717 184 Y HA -0.061 4.489 4.550 0.000 0.000 0.330 184 Y C -0.186 175.706 175.900 -0.014 0.000 1.217 184 Y CA 0.223 58.318 58.100 -0.009 0.000 1.506 184 Y CB 0.232 38.687 38.460 -0.008 0.000 1.268 184 Y HN -0.000 nan 8.280 nan 0.000 0.561 185 N N 4.741 123.119 118.700 -0.538 0.000 2.549 185 N HA 0.141 4.881 4.740 -0.000 0.000 0.290 185 N C -0.390 174.801 175.510 -0.531 0.000 1.122 185 N CA -0.464 52.362 53.050 -0.373 0.000 0.885 185 N CB 1.266 39.640 38.487 -0.189 0.000 1.455 185 N HN 0.443 nan 8.380 nan 0.000 0.521 186 V N 3.221 122.883 119.914 -0.420 0.000 2.759 186 V HA -0.168 3.952 4.120 -0.000 0.000 0.256 186 V C 1.998 177.925 176.094 -0.277 0.000 1.080 186 V CA 1.648 63.755 62.300 -0.322 0.000 1.101 186 V CB -0.410 31.339 31.823 -0.124 0.000 0.698 186 V HN 0.691 nan 8.190 nan 0.000 0.477 187 Q N -0.483 119.171 119.800 -0.242 0.000 2.291 187 Q HA -0.194 4.146 4.340 -0.000 0.000 0.205 187 Q C 2.018 177.812 176.000 -0.343 0.000 0.970 187 Q CA 1.019 56.662 55.803 -0.267 0.000 0.876 187 Q CB -0.108 28.528 28.738 -0.170 0.000 0.935 187 Q HN 0.687 nan 8.270 nan 0.000 0.455 188 Q N -0.013 119.631 119.800 -0.260 0.000 2.444 188 Q HA 0.127 4.467 4.340 -0.000 0.000 0.206 188 Q C 0.087 175.992 176.000 -0.158 0.000 0.948 188 Q CA 0.132 55.846 55.803 -0.149 0.000 0.946 188 Q CB 0.367 29.046 28.738 -0.098 0.000 1.027 188 Q HN 0.328 nan 8.270 nan 0.000 0.513 189 I N 0.572 120.933 120.570 -0.349 0.000 2.404 189 I HA 0.256 4.426 4.170 -0.000 0.000 0.293 189 I C -0.970 174.849 176.117 -0.497 0.000 0.992 189 I CA -0.697 60.432 61.300 -0.286 0.000 1.149 189 I CB 0.928 38.793 38.000 -0.225 0.000 1.315 189 I HN 0.036 nan 8.210 nan 0.000 0.446 190 H N 5.179 124.048 119.070 -0.335 0.000 2.821 190 H HA 0.437 4.993 4.556 -0.000 0.000 0.373 190 H C -1.361 173.735 175.328 -0.388 0.000 1.165 190 H CA -0.899 54.975 56.048 -0.289 0.000 1.154 190 H CB 1.928 31.529 29.762 -0.269 0.000 1.765 190 H HN 0.611 nan 8.280 nan 0.000 0.549 191 H N 1.377 120.474 119.070 0.045 0.000 2.646 191 H HA 0.167 4.723 4.556 -0.000 0.000 0.328 191 H C 0.250 175.603 175.328 0.042 0.000 0.998 191 H CA -0.477 55.589 56.048 0.031 0.000 1.225 191 H CB 0.668 30.430 29.762 0.000 0.000 1.457 191 H HN 0.640 nan 8.280 nan 0.000 0.505 192 N N 1.517 120.289 118.700 0.120 0.000 2.863 192 N HA -0.154 4.586 4.740 -0.000 0.000 0.245 192 N C 0.220 175.782 175.510 0.087 0.000 1.001 192 N CA 1.652 54.757 53.050 0.092 0.000 0.901 192 N CB -0.770 37.771 38.487 0.090 0.000 1.124 192 N HN 0.991 nan 8.380 nan 0.000 0.582 193 G N -2.221 106.641 108.800 0.103 0.000 2.339 193 G HA2 0.184 4.144 3.960 -0.000 0.000 0.302 193 G HA3 0.184 4.144 3.960 -0.000 0.000 0.302 193 G C -0.868 174.137 174.900 0.175 0.000 1.425 193 G CA -0.277 44.900 45.100 0.127 0.000 0.899 193 G HN 0.161 nan 8.290 nan 0.000 0.619 194 W N 0.000 121.293 121.300 -0.012 0.000 2.388 194 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 194 W CA 0.000 57.336 57.345 -0.016 0.000 1.226 194 W CB 0.000 29.422 29.460 -0.064 0.000 1.126 194 W HN 0.000 nan 8.180 nan 0.000 0.535