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 1u2m_1_C DATA FIRST_RESID 19 DATA SEQUENCE GXADKIAIVN XGSLFQQVAQ KTGVSNTLEN EFKGRASELQ RXETDLQAKX DATA SEQUENCE KKLQSXKAGS DRTKLEKDVX AQRQTFAQKA QAFEQDRARR SNEERGKLVT DATA SEQUENCE RIQTAVKSVA NSQDIDLVVD ANAVAYNSSD VKDITADVLK QVK 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 19 G C 0.000 174.900 174.900 -0.001 0.000 0.946 19 G CA 0.000 45.100 45.100 0.001 0.000 0.502 22 D N 0.504 120.900 120.400 -0.007 0.000 2.262 22 D HA 0.066 4.706 4.640 -0.000 0.000 0.212 22 D C 1.413 177.710 176.300 -0.006 0.000 0.964 22 D CA 1.107 55.103 54.000 -0.006 0.000 0.875 22 D CB 0.135 40.933 40.800 -0.004 0.000 0.996 22 D HN 0.578 nan 8.370 nan 0.000 0.497 23 K N -0.202 120.195 120.400 -0.006 0.000 2.354 23 K HA 0.286 4.606 4.320 -0.000 0.000 0.194 23 K C 0.595 177.191 176.600 -0.007 0.000 1.038 23 K CA 0.213 56.497 56.287 -0.006 0.000 1.052 23 K CB 1.636 34.133 32.500 -0.004 0.000 0.861 23 K HN 0.036 nan 8.250 nan 0.000 0.535 24 I N 0.942 121.506 120.570 -0.010 0.000 2.509 24 I HA 0.463 4.633 4.170 -0.000 0.000 0.293 24 I C -0.742 175.365 176.117 -0.018 0.000 1.020 24 I CA -1.003 60.290 61.300 -0.013 0.000 1.088 24 I CB 2.053 40.045 38.000 -0.013 0.000 1.267 24 I HN -0.065 nan 8.210 nan 0.000 0.430 25 A N 6.158 128.967 122.820 -0.018 0.000 2.564 25 A HA 0.941 5.261 4.320 -0.000 0.000 0.288 25 A C -1.046 176.525 177.584 -0.023 0.000 1.164 25 A CA -0.595 51.428 52.037 -0.022 0.000 0.712 25 A CB 1.984 20.974 19.000 -0.016 0.000 1.303 25 A HN 0.739 nan 8.150 nan 0.000 0.418 26 I N -2.196 118.358 120.570 -0.026 0.000 2.892 26 I HA 0.921 5.091 4.170 -0.000 0.000 0.306 26 I C -1.237 174.870 176.117 -0.016 0.000 1.078 26 I CA -1.189 60.097 61.300 -0.024 0.000 1.032 26 I CB 1.982 39.961 38.000 -0.035 0.000 1.229 26 I HN 0.598 nan 8.210 nan 0.000 0.435 27 V N 3.342 123.250 119.914 -0.010 0.000 2.932 27 V HA 0.474 4.594 4.120 -0.000 0.000 0.307 27 V C -1.057 175.038 176.094 0.002 0.000 1.147 27 V CA -0.399 61.899 62.300 -0.003 0.000 0.951 27 V CB 2.069 33.893 31.823 0.002 0.000 1.031 27 V HN 0.985 nan 8.190 nan 0.000 0.426 31 S N 0.303 116.048 115.700 0.076 0.000 2.383 31 S HA 0.111 4.581 4.470 -0.000 0.000 0.227 31 S C 2.431 177.067 174.600 0.060 0.000 1.026 31 S CA 1.425 59.660 58.200 0.059 0.000 0.981 31 S CB -0.292 62.928 63.200 0.034 0.000 0.818 31 S HN 0.296 nan 8.310 nan 0.000 0.472 32 L N -0.118 121.146 121.223 0.069 0.000 2.017 32 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 32 L C 2.304 179.206 176.870 0.054 0.000 1.073 32 L CA 1.738 56.609 54.840 0.052 0.000 0.745 32 L CB -0.663 41.431 42.059 0.058 0.000 0.894 32 L HN 0.365 nan 8.230 nan 0.000 0.432 33 F N 0.704 120.652 119.950 -0.004 0.000 2.069 33 F HA -0.338 4.189 4.527 -0.000 0.000 0.298 33 F C 2.851 178.649 175.800 -0.003 0.000 1.113 33 F CA 2.125 60.123 58.000 -0.004 0.000 1.214 33 F CB -0.209 38.788 39.000 -0.005 0.000 0.978 33 F HN 0.078 nan 8.300 nan 0.000 0.474 34 Q N -0.013 119.834 119.800 0.078 0.000 2.030 34 Q HA -0.292 4.048 4.340 -0.000 0.000 0.204 34 Q C 2.219 178.168 176.000 -0.085 0.000 0.986 34 Q CA 2.210 58.015 55.803 0.003 0.000 0.843 34 Q CB -0.292 28.486 28.738 0.067 0.000 0.904 34 Q HN 0.591 nan 8.270 nan 0.000 0.420 35 Q N -0.587 119.179 119.800 -0.056 0.000 2.084 35 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 35 Q C 2.176 178.116 176.000 -0.099 0.000 0.978 35 Q CA 1.701 57.468 55.803 -0.060 0.000 0.844 35 Q CB 0.098 28.817 28.738 -0.031 0.000 0.898 35 Q HN 0.277 nan 8.270 nan 0.000 0.426 36 V N 0.770 120.598 119.914 -0.143 0.000 2.548 36 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 36 V C 2.207 178.166 176.094 -0.225 0.000 1.055 36 V CA 1.547 63.749 62.300 -0.164 0.000 1.065 36 V CB -0.884 30.840 31.823 -0.166 0.000 0.681 36 V HN 0.364 nan 8.190 nan 0.000 0.462 37 A N -0.394 122.214 122.820 -0.354 0.000 1.877 37 A HA -0.310 4.010 4.320 -0.000 0.000 0.216 37 A C 2.277 179.760 177.584 -0.168 0.000 1.186 37 A CA 2.170 54.004 52.037 -0.339 0.000 0.620 37 A CB -0.560 18.171 19.000 -0.448 0.000 0.822 37 A HN 0.579 nan 8.150 nan 0.000 0.443 38 Q N -0.284 119.440 119.800 -0.127 0.000 2.050 38 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 38 Q C 2.199 178.162 176.000 -0.061 0.000 0.980 38 Q CA 2.085 57.845 55.803 -0.072 0.000 0.840 38 Q CB -0.207 28.501 28.738 -0.051 0.000 0.898 38 Q HN 0.671 nan 8.270 nan 0.000 0.424 39 K N -0.361 119.999 120.400 -0.066 0.000 2.063 39 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 39 K C 1.992 178.563 176.600 -0.049 0.000 1.048 39 K CA 1.838 58.095 56.287 -0.051 0.000 0.928 39 K CB -0.137 32.333 32.500 -0.050 0.000 0.713 39 K HN 0.441 nan 8.250 nan 0.000 0.442 40 T N -3.207 111.308 114.554 -0.065 0.000 3.023 40 T HA 0.093 4.443 4.350 -0.000 0.000 0.266 40 T C 1.337 176.012 174.700 -0.043 0.000 1.093 40 T CA 0.681 62.748 62.100 -0.054 0.000 1.129 40 T CB -0.159 68.668 68.868 -0.068 0.000 0.899 40 T HN 0.389 nan 8.240 nan 0.000 0.491 41 G N 0.685 109.457 108.800 -0.047 0.000 2.198 41 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 41 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 41 G C 0.855 175.742 174.900 -0.022 0.000 1.025 41 G CA 0.441 45.523 45.100 -0.030 0.000 0.769 41 G HN 0.681 nan 8.290 nan 0.000 0.507 42 V N 0.222 120.113 119.914 -0.038 0.000 2.324 42 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 42 V C 2.716 178.813 176.094 0.005 0.000 1.060 42 V CA 3.542 65.830 62.300 -0.020 0.000 1.042 42 V CB -0.150 31.646 31.823 -0.044 0.000 0.650 42 V HN 0.770 nan 8.190 nan 0.000 0.450 43 S N -0.473 115.227 115.700 -0.000 0.000 2.383 43 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 43 S C 1.955 176.573 174.600 0.029 0.000 1.026 43 S CA 1.727 59.938 58.200 0.018 0.000 0.981 43 S CB -0.544 62.664 63.200 0.013 0.000 0.818 43 S HN 0.761 nan 8.310 nan 0.000 0.472 44 N N 0.237 118.950 118.700 0.021 0.000 2.216 44 N HA -0.030 4.710 4.740 -0.000 0.000 0.183 44 N C 1.545 177.079 175.510 0.040 0.000 1.017 44 N CA 1.436 54.503 53.050 0.029 0.000 0.861 44 N CB -0.410 38.088 38.487 0.017 0.000 0.986 44 N HN 0.389 nan 8.380 nan 0.000 0.428 45 T N 1.643 116.217 114.554 0.033 0.000 2.833 45 T HA -0.008 4.342 4.350 -0.000 0.000 0.269 45 T C 2.052 176.795 174.700 0.071 0.000 1.054 45 T CA 0.597 62.720 62.100 0.038 0.000 1.135 45 T CB 0.016 68.899 68.868 0.024 0.000 0.869 45 T HN 0.174 nan 8.240 nan 0.000 0.466 46 L N 0.494 121.774 121.223 0.094 0.000 2.109 46 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 46 L C 2.774 179.784 176.870 0.234 0.000 1.086 46 L CA 1.141 56.085 54.840 0.174 0.000 0.760 46 L CB -0.444 41.685 42.059 0.117 0.000 0.910 46 L HN 0.308 nan 8.230 nan 0.000 0.437 47 E N 0.582 120.868 120.200 0.143 0.000 2.051 47 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 47 E C 1.860 178.554 176.600 0.157 0.000 0.991 47 E CA 1.415 57.902 56.400 0.146 0.000 0.799 47 E CB 0.121 29.874 29.700 0.089 0.000 0.748 47 E HN 0.421 nan 8.360 nan 0.000 0.449 48 N N 0.888 119.649 118.700 0.103 0.000 2.120 48 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 48 N C 1.607 177.144 175.510 0.045 0.000 1.024 48 N CA 1.151 54.240 53.050 0.066 0.000 0.852 48 N CB -0.334 38.175 38.487 0.036 0.000 1.003 48 N HN 0.335 nan 8.380 nan 0.000 0.424 49 E N -1.090 119.134 120.200 0.040 0.000 2.204 49 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 49 E C 0.481 176.877 176.600 -0.339 0.000 0.990 49 E CA 0.866 57.189 56.400 -0.128 0.000 0.821 49 E CB 0.029 29.655 29.700 -0.123 0.000 0.750 49 E HN 0.339 nan 8.360 nan 0.000 0.477 50 F N -0.745 119.252 119.950 0.079 0.000 2.706 50 F HA 0.216 4.743 4.527 -0.000 0.000 0.308 50 F C 1.772 177.694 175.800 0.203 0.000 1.095 50 F CA -0.256 57.849 58.000 0.175 0.000 1.244 50 F CB 0.419 39.507 39.000 0.148 0.000 1.063 50 F HN -0.150 nan 8.300 nan 0.000 0.582 51 K N 1.232 121.771 120.400 0.233 0.000 2.020 51 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 51 K C 2.305 178.965 176.600 0.099 0.000 1.050 51 K CA 2.018 58.397 56.287 0.153 0.000 0.929 51 K CB -0.980 31.577 32.500 0.094 0.000 0.714 51 K HN 0.229 nan 8.250 nan 0.000 0.443 52 G N 0.431 109.268 108.800 0.063 0.000 2.480 52 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 52 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 52 G C 1.448 176.357 174.900 0.016 0.000 1.200 52 G CA 1.095 46.211 45.100 0.026 0.000 0.782 52 G HN 0.360 nan 8.290 nan 0.000 0.554 53 R N 0.582 121.110 120.500 0.046 0.000 2.152 53 R HA 0.054 4.394 4.340 -0.000 0.000 0.232 53 R C 2.921 179.106 176.300 -0.192 0.000 1.117 53 R CA 0.963 57.063 56.100 -0.001 0.000 0.981 53 R CB -0.301 30.096 30.300 0.162 0.000 0.870 53 R HN 0.376 nan 8.270 nan 0.000 0.451 54 A N 0.542 123.288 122.820 -0.122 0.000 1.897 54 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 54 A C 2.191 179.689 177.584 -0.143 0.000 1.181 54 A CA 1.402 53.280 52.037 -0.265 0.000 0.620 54 A CB -0.275 18.752 19.000 0.045 0.000 0.821 54 A HN 0.184 nan 8.150 nan 0.000 0.443 55 S N -0.644 115.025 115.700 -0.051 0.000 2.355 55 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 55 S C 1.964 176.543 174.600 -0.036 0.000 1.031 55 S CA 1.339 59.524 58.200 -0.026 0.000 0.993 55 S CB -0.295 62.903 63.200 -0.003 0.000 0.859 55 S HN 0.744 nan 8.310 nan 0.000 0.453 56 E N 1.110 121.282 120.200 -0.047 0.000 2.049 56 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 56 E C 1.979 178.560 176.600 -0.032 0.000 1.007 56 E CA 1.171 57.549 56.400 -0.036 0.000 0.809 56 E CB -0.233 29.443 29.700 -0.040 0.000 0.749 56 E HN 0.415 nan 8.360 nan 0.000 0.450 57 L N 0.553 121.713 121.223 -0.104 0.000 2.083 57 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 57 L C 2.920 179.839 176.870 0.082 0.000 1.083 57 L CA 1.523 56.320 54.840 -0.072 0.000 0.752 57 L CB -0.413 41.447 42.059 -0.331 0.000 0.899 57 L HN 0.349 nan 8.230 nan 0.000 0.433 58 Q N 0.240 120.045 119.800 0.009 0.000 2.079 58 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 58 Q C 1.155 177.179 176.000 0.040 0.000 0.974 58 Q CA 0.877 56.704 55.803 0.040 0.000 0.840 58 Q CB 0.252 28.996 28.738 0.009 0.000 0.898 58 Q HN 0.407 nan 8.270 nan 0.000 0.430 62 T N 1.399 115.918 114.554 -0.058 0.000 2.708 62 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 62 T C 1.331 176.001 174.700 -0.049 0.000 1.037 62 T CA 1.635 63.708 62.100 -0.045 0.000 1.146 62 T CB -0.346 68.510 68.868 -0.021 0.000 0.865 62 T HN 0.263 nan 8.240 nan 0.000 0.435 63 D N 0.456 120.831 120.400 -0.042 0.000 2.224 63 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 63 D C 2.044 178.311 176.300 -0.055 0.000 0.965 63 D CA 0.588 54.566 54.000 -0.037 0.000 0.852 63 D CB -0.000 40.788 40.800 -0.020 0.000 0.947 63 D HN 0.218 nan 8.370 nan 0.000 0.494 64 L N 0.858 122.027 121.223 -0.091 0.000 2.240 64 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 64 L C 2.303 179.106 176.870 -0.110 0.000 1.106 64 L CA 1.250 56.020 54.840 -0.118 0.000 0.793 64 L CB -0.233 41.698 42.059 -0.213 0.000 0.927 64 L HN -0.028 nan 8.230 nan 0.000 0.446 65 Q N -1.062 118.675 119.800 -0.106 0.000 2.137 65 Q HA -0.016 4.324 4.340 -0.000 0.000 0.198 65 Q C 2.275 178.241 176.000 -0.056 0.000 0.960 65 Q CA 1.139 56.892 55.803 -0.083 0.000 0.847 65 Q CB -0.272 28.420 28.738 -0.077 0.000 0.915 65 Q HN 0.595 nan 8.270 nan 0.000 0.448 66 A N 1.652 124.443 122.820 -0.048 0.000 1.940 66 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 66 A C 1.110 178.675 177.584 -0.031 0.000 1.176 66 A CA 1.003 53.020 52.037 -0.034 0.000 0.631 66 A CB -0.181 18.802 19.000 -0.028 0.000 0.814 66 A HN 0.137 nan 8.150 nan 0.000 0.446 70 K N 0.954 121.344 120.400 -0.018 0.000 2.098 70 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 70 K C 1.718 178.310 176.600 -0.013 0.000 1.051 70 K CA 0.851 57.129 56.287 -0.014 0.000 0.957 70 K CB 0.049 32.542 32.500 -0.013 0.000 0.738 70 K HN 0.049 nan 8.250 nan 0.000 0.447 71 L N 1.876 123.090 121.223 -0.015 0.000 2.642 71 L HA -0.180 4.160 4.340 -0.000 0.000 0.236 71 L C 2.193 179.055 176.870 -0.013 0.000 1.169 71 L CA 1.756 56.587 54.840 -0.014 0.000 0.851 71 L CB -0.678 41.371 42.059 -0.016 0.000 0.968 71 L HN 0.187 nan 8.230 nan 0.000 0.453 72 Q N -1.515 118.277 119.800 -0.014 0.000 2.378 72 Q HA 0.315 4.655 4.340 -0.000 0.000 0.216 72 Q C 1.182 177.176 176.000 -0.010 0.000 0.892 72 Q CA 0.642 56.438 55.803 -0.012 0.000 0.931 72 Q CB -0.237 28.493 28.738 -0.014 0.000 1.086 72 Q HN 0.661 nan 8.270 nan 0.000 0.528 76 A N 0.215 123.034 122.820 -0.003 0.000 2.547 76 A HA 0.711 5.031 4.320 -0.000 0.000 0.233 76 A C 1.149 178.732 177.584 -0.002 0.000 1.067 76 A CA 1.489 53.525 52.037 -0.003 0.000 0.763 76 A CB -0.413 18.586 19.000 -0.002 0.000 1.007 76 A HN 2.669 nan 8.150 nan 0.000 0.506 77 G N -0.814 107.985 108.800 -0.002 0.000 2.362 77 G HA2 0.320 4.280 3.960 -0.000 0.000 0.288 77 G HA3 0.320 4.280 3.960 -0.000 0.000 0.288 77 G C 0.690 175.589 174.900 -0.002 0.000 1.305 77 G CA 0.486 45.585 45.100 -0.002 0.000 0.910 77 G HN 1.241 nan 8.290 nan 0.000 0.518 78 S N -0.958 114.741 115.700 -0.002 0.000 2.368 78 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 78 S C 1.814 176.413 174.600 -0.002 0.000 1.030 78 S CA 2.490 60.689 58.200 -0.001 0.000 0.999 78 S CB -0.365 62.834 63.200 -0.001 0.000 0.844 78 S HN 0.514 nan 8.310 nan 0.000 0.459 79 D N 0.576 120.975 120.400 -0.002 0.000 2.144 79 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 79 D C 2.116 178.414 176.300 -0.003 0.000 0.978 79 D CA 0.748 54.746 54.000 -0.003 0.000 0.833 79 D CB -0.345 40.453 40.800 -0.003 0.000 0.961 79 D HN 0.386 nan 8.370 nan 0.000 0.470 80 R N 0.321 120.819 120.500 -0.004 0.000 2.092 80 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 80 R C 1.752 178.050 176.300 -0.004 0.000 1.119 80 R CA 1.284 57.382 56.100 -0.004 0.000 0.970 80 R CB -0.083 30.215 30.300 -0.004 0.000 0.864 80 R HN 0.043 nan 8.270 nan 0.000 0.440 81 T N 0.582 115.134 114.554 -0.003 0.000 2.867 81 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 81 T C 1.605 176.304 174.700 -0.002 0.000 1.057 81 T CA 1.365 63.464 62.100 -0.002 0.000 1.136 81 T CB -0.013 68.854 68.868 -0.001 0.000 0.874 81 T HN 0.249 nan 8.240 nan 0.000 0.466 82 K N 0.448 120.847 120.400 -0.002 0.000 2.062 82 K HA 0.069 4.389 4.320 -0.000 0.000 0.205 82 K C 2.073 178.672 176.600 -0.002 0.000 1.051 82 K CA 0.608 56.894 56.287 -0.001 0.000 0.941 82 K CB -0.284 32.215 32.500 -0.001 0.000 0.719 82 K HN 0.101 nan 8.250 nan 0.000 0.440 83 L N 1.767 122.988 121.223 -0.004 0.000 2.093 83 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 83 L C 1.634 178.501 176.870 -0.006 0.000 1.085 83 L CA 1.766 56.603 54.840 -0.006 0.000 0.755 83 L CB -0.326 41.729 42.059 -0.008 0.000 0.904 83 L HN 0.232 nan 8.230 nan 0.000 0.435 84 E N -0.433 119.764 120.200 -0.006 0.000 2.031 84 E HA -0.298 4.052 4.350 -0.000 0.000 0.193 84 E C 2.119 178.717 176.600 -0.003 0.000 0.994 84 E CA 1.446 57.842 56.400 -0.006 0.000 0.800 84 E CB -0.244 29.453 29.700 -0.004 0.000 0.752 84 E HN 0.439 nan 8.360 nan 0.000 0.447 85 K N 0.975 121.374 120.400 -0.001 0.000 2.152 85 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 85 K C 1.800 178.401 176.600 0.003 0.000 1.048 85 K CA 1.817 58.105 56.287 0.002 0.000 0.933 85 K CB -0.005 32.496 32.500 0.002 0.000 0.721 85 K HN 0.004 nan 8.250 nan 0.000 0.447 86 D N 0.081 120.482 120.400 0.000 0.000 2.091 86 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 86 D C 0.742 177.042 176.300 -0.000 0.000 0.980 86 D CA 0.677 54.677 54.000 0.001 0.000 0.831 86 D CB 0.012 40.811 40.800 -0.001 0.000 0.987 86 D HN -0.056 nan 8.370 nan 0.000 0.460 90 Q N 0.525 120.342 119.800 0.029 0.000 2.050 90 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 90 Q C 2.140 178.188 176.000 0.081 0.000 0.980 90 Q CA 1.735 57.566 55.803 0.046 0.000 0.840 90 Q CB -0.160 28.589 28.738 0.019 0.000 0.898 90 Q HN 0.638 nan 8.270 nan 0.000 0.424 91 R N 0.608 121.137 120.500 0.049 0.000 2.096 91 R HA -0.234 4.106 4.340 -0.000 0.000 0.240 91 R C 2.363 178.743 176.300 0.135 0.000 1.139 91 R CA 1.816 57.960 56.100 0.074 0.000 0.952 91 R CB -0.289 30.027 30.300 0.026 0.000 0.854 91 R HN 0.353 nan 8.270 nan 0.000 0.436 92 Q N -0.128 119.725 119.800 0.088 0.000 2.124 92 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 92 Q C 1.539 177.591 176.000 0.087 0.000 0.977 92 Q CA 1.882 57.732 55.803 0.078 0.000 0.850 92 Q CB 0.130 28.898 28.738 0.050 0.000 0.901 92 Q HN 0.287 nan 8.270 nan 0.000 0.429 93 T N 0.467 115.077 114.554 0.094 0.000 2.737 93 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 93 T C 1.241 176.003 174.700 0.103 0.000 1.038 93 T CA 1.176 63.325 62.100 0.082 0.000 1.144 93 T CB -0.430 68.482 68.868 0.074 0.000 0.866 93 T HN 0.360 nan 8.240 nan 0.000 0.434 94 F N 2.405 122.357 119.950 0.003 0.000 2.069 94 F HA -0.103 4.424 4.527 0.000 0.000 0.298 94 F C 2.465 178.271 175.800 0.010 0.000 1.113 94 F CA 1.323 59.323 58.000 -0.001 0.000 1.214 94 F CB -0.808 38.188 39.000 -0.006 0.000 0.978 94 F HN 0.144 nan 8.300 nan 0.000 0.474 95 A N 0.048 122.970 122.820 0.170 0.000 1.859 95 A HA -0.350 3.970 4.320 -0.000 0.000 0.217 95 A C 2.243 179.807 177.584 -0.034 0.000 1.198 95 A CA 2.092 54.165 52.037 0.060 0.000 0.629 95 A CB -1.405 17.667 19.000 0.121 0.000 0.830 95 A HN 0.658 nan 8.150 nan 0.000 0.446 96 Q N -0.773 119.027 119.800 0.001 0.000 2.291 96 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 96 Q C 1.968 177.953 176.000 -0.026 0.000 0.976 96 Q CA 1.917 57.718 55.803 -0.004 0.000 0.875 96 Q CB -0.086 28.661 28.738 0.014 0.000 0.927 96 Q HN 0.697 nan 8.270 nan 0.000 0.450 97 K N -0.962 119.394 120.400 -0.074 0.000 2.202 97 K HA 0.104 4.424 4.320 -0.000 0.000 0.201 97 K C 1.875 178.411 176.600 -0.106 0.000 1.051 97 K CA 0.695 56.934 56.287 -0.079 0.000 0.977 97 K CB 0.045 32.486 32.500 -0.098 0.000 0.792 97 K HN 0.220 nan 8.250 nan 0.000 0.469 98 A N 1.123 123.777 122.820 -0.277 0.000 2.014 98 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 98 A C 2.001 179.572 177.584 -0.022 0.000 1.163 98 A CA 1.229 53.111 52.037 -0.257 0.000 0.652 98 A CB -0.399 18.239 19.000 -0.602 0.000 0.808 98 A HN 0.432 nan 8.150 nan 0.000 0.449 99 Q N -0.304 119.476 119.800 -0.034 0.000 2.016 99 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 99 Q C 2.168 178.188 176.000 0.034 0.000 0.978 99 Q CA 1.491 57.298 55.803 0.007 0.000 0.833 99 Q CB -0.353 28.386 28.738 0.001 0.000 0.895 99 Q HN 0.545 nan 8.270 nan 0.000 0.427 100 A N 0.286 123.133 122.820 0.044 0.000 2.019 100 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 100 A C 1.773 179.427 177.584 0.117 0.000 1.164 100 A CA 1.163 53.238 52.037 0.064 0.000 0.644 100 A CB -0.821 18.215 19.000 0.060 0.000 0.805 100 A HN 0.614 nan 8.150 nan 0.000 0.449 101 F N 0.994 120.940 119.950 -0.006 0.000 2.022 101 F HA -0.117 4.410 4.527 0.000 0.000 0.293 101 F C 2.275 178.068 175.800 -0.013 0.000 1.142 101 F CA 2.053 60.075 58.000 0.037 0.000 1.177 101 F CB -0.363 38.633 39.000 -0.007 0.000 0.982 101 F HN 0.209 nan 8.300 nan 0.000 0.473 102 E N 0.487 120.649 120.200 -0.065 0.000 2.147 102 E HA -0.295 4.055 4.350 -0.000 0.000 0.199 102 E C 2.144 178.609 176.600 -0.224 0.000 1.005 102 E CA 1.808 58.083 56.400 -0.207 0.000 0.810 102 E CB -0.630 29.053 29.700 -0.028 0.000 0.736 102 E HN 0.669 nan 8.360 nan 0.000 0.460 103 Q N 0.275 120.004 119.800 -0.118 0.000 2.016 103 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 103 Q C 1.865 177.798 176.000 -0.113 0.000 0.978 103 Q CA 1.383 57.132 55.803 -0.090 0.000 0.833 103 Q CB -0.040 28.679 28.738 -0.033 0.000 0.895 103 Q HN 0.215 nan 8.270 nan 0.000 0.427 104 D N 0.019 120.372 120.400 -0.079 0.000 2.178 104 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 104 D C 1.722 177.929 176.300 -0.156 0.000 0.980 104 D CA 0.837 54.842 54.000 0.008 0.000 0.842 104 D CB -0.152 40.769 40.800 0.202 0.000 0.948 104 D HN 0.129 nan 8.370 nan 0.000 0.472 105 R N 0.502 120.633 120.500 -0.615 0.000 2.088 105 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 105 R C 2.195 178.192 176.300 -0.506 0.000 1.136 105 R CA 1.580 57.023 56.100 -1.094 0.000 0.926 105 R CB -0.322 29.293 30.300 -1.140 0.000 0.837 105 R HN 0.136 nan 8.270 nan 0.000 0.429 106 A N 1.149 123.765 122.820 -0.339 0.000 1.892 106 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 106 A C 2.206 179.715 177.584 -0.124 0.000 1.188 106 A CA 1.835 53.756 52.037 -0.193 0.000 0.631 106 A CB -0.684 18.230 19.000 -0.144 0.000 0.822 106 A HN 0.438 nan 8.150 nan 0.000 0.447 107 R N -1.028 119.412 120.500 -0.099 0.000 2.070 107 R HA -0.151 4.189 4.340 -0.000 0.000 0.233 107 R C 2.368 178.657 176.300 -0.019 0.000 1.137 107 R CA 1.451 57.525 56.100 -0.043 0.000 0.945 107 R CB -0.251 30.038 30.300 -0.018 0.000 0.845 107 R HN 0.352 nan 8.270 nan 0.000 0.430 108 R N 0.194 120.694 120.500 0.001 0.000 2.081 108 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 108 R C 2.432 178.747 176.300 0.024 0.000 1.131 108 R CA 1.500 57.635 56.100 0.058 0.000 0.960 108 R CB -0.978 29.445 30.300 0.206 0.000 0.856 108 R HN 0.273 nan 8.270 nan 0.000 0.436 109 S N 0.985 116.661 115.700 -0.040 0.000 2.353 109 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 109 S C 1.665 176.266 174.600 0.003 0.000 1.035 109 S CA 1.533 59.714 58.200 -0.031 0.000 1.025 109 S CB -0.185 62.961 63.200 -0.089 0.000 0.902 109 S HN 0.446 nan 8.310 nan 0.000 0.440 110 N N 0.354 119.045 118.700 -0.015 0.000 2.120 110 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 110 N C 1.789 177.308 175.510 0.017 0.000 1.024 110 N CA 1.496 54.544 53.050 -0.005 0.000 0.852 110 N CB -0.178 38.296 38.487 -0.021 0.000 1.003 110 N HN 0.598 nan 8.380 nan 0.000 0.424 111 E N 0.861 121.072 120.200 0.018 0.000 2.085 111 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 111 E C 1.607 178.233 176.600 0.042 0.000 0.994 111 E CA 0.831 57.247 56.400 0.027 0.000 0.801 111 E CB 0.010 29.726 29.700 0.027 0.000 0.743 111 E HN 0.361 nan 8.360 nan 0.000 0.453 112 E N 0.714 120.945 120.200 0.051 0.000 2.046 112 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 112 E C 2.097 178.759 176.600 0.104 0.000 0.982 112 E CA 0.646 57.084 56.400 0.063 0.000 0.800 112 E CB -0.106 29.628 29.700 0.058 0.000 0.756 112 E HN 0.157 nan 8.360 nan 0.000 0.449 113 R N 0.168 120.755 120.500 0.145 0.000 2.120 113 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 113 R C 2.335 178.771 176.300 0.226 0.000 1.123 113 R CA 1.176 57.450 56.100 0.290 0.000 0.975 113 R CB -1.144 29.283 30.300 0.211 0.000 0.866 113 R HN 0.263 nan 8.270 nan 0.000 0.446 114 G N 1.401 110.265 108.800 0.106 0.000 2.408 114 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 114 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 114 G C 1.413 176.361 174.900 0.080 0.000 1.150 114 G CA 0.310 45.452 45.100 0.071 0.000 0.776 114 G HN 0.296 nan 8.290 nan 0.000 0.542 115 K N -0.532 119.913 120.400 0.074 0.000 2.097 115 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 115 K C 2.321 178.960 176.600 0.065 0.000 1.050 115 K CA 0.451 56.770 56.287 0.054 0.000 0.938 115 K CB -0.199 32.324 32.500 0.038 0.000 0.718 115 K HN 0.133 nan 8.250 nan 0.000 0.442 116 L N 0.668 121.951 121.223 0.100 0.000 1.994 116 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 116 L C 2.225 179.187 176.870 0.153 0.000 1.071 116 L CA 1.411 56.305 54.840 0.090 0.000 0.745 116 L CB -0.716 41.377 42.059 0.057 0.000 0.892 116 L HN -0.063 nan 8.230 nan 0.000 0.431 117 V N -0.761 119.296 119.914 0.238 0.000 2.282 117 V HA -0.366 3.754 4.120 -0.000 0.000 0.249 117 V C 2.458 178.607 176.094 0.092 0.000 1.057 117 V CA 2.295 64.700 62.300 0.175 0.000 1.032 117 V CB -0.928 30.954 31.823 0.098 0.000 0.645 117 V HN 0.520 nan 8.190 nan 0.000 0.447 118 T N -0.478 114.117 114.554 0.068 0.000 2.746 118 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 118 T C 2.037 176.758 174.700 0.035 0.000 1.039 118 T CA 1.651 63.776 62.100 0.041 0.000 1.142 118 T CB -0.257 68.630 68.868 0.032 0.000 0.866 118 T HN 0.448 nan 8.240 nan 0.000 0.444 119 R N 0.263 120.784 120.500 0.035 0.000 2.092 119 R HA 0.094 4.434 4.340 -0.000 0.000 0.231 119 R C 2.424 178.738 176.300 0.023 0.000 1.119 119 R CA 1.046 57.159 56.100 0.022 0.000 0.970 119 R CB -0.422 29.885 30.300 0.012 0.000 0.864 119 R HN 0.396 nan 8.270 nan 0.000 0.440 120 I N 0.885 121.478 120.570 0.039 0.000 2.202 120 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 120 I C 2.297 178.433 176.117 0.033 0.000 1.091 120 I CA 1.384 62.708 61.300 0.040 0.000 1.368 120 I CB -0.268 37.776 38.000 0.074 0.000 1.058 120 I HN 0.222 nan 8.210 nan 0.000 0.410 121 Q N -0.059 119.762 119.800 0.035 0.000 2.170 121 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 121 Q C 2.172 178.182 176.000 0.016 0.000 0.976 121 Q CA 1.842 57.660 55.803 0.024 0.000 0.858 121 Q CB -0.259 28.492 28.738 0.022 0.000 0.907 121 Q HN 0.491 nan 8.270 nan 0.000 0.433 122 T N 0.743 115.306 114.554 0.016 0.000 2.777 122 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 122 T C 1.883 176.587 174.700 0.008 0.000 1.040 122 T CA 1.187 63.294 62.100 0.010 0.000 1.141 122 T CB -0.170 68.704 68.868 0.010 0.000 0.868 122 T HN 0.398 nan 8.240 nan 0.000 0.444 123 A N 0.906 123.732 122.820 0.009 0.000 1.898 123 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 123 A C 2.555 180.143 177.584 0.007 0.000 1.181 123 A CA 1.178 53.219 52.037 0.007 0.000 0.620 123 A CB -0.938 18.066 19.000 0.007 0.000 0.819 123 A HN 0.345 nan 8.150 nan 0.000 0.442 124 V N 0.498 120.418 119.914 0.010 0.000 2.287 124 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 124 V C 2.549 178.646 176.094 0.005 0.000 1.053 124 V CA 2.468 64.773 62.300 0.008 0.000 1.027 124 V CB -0.729 31.100 31.823 0.010 0.000 0.646 124 V HN 0.705 nan 8.190 nan 0.000 0.447 125 K N -0.029 120.374 120.400 0.005 0.000 2.032 125 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 125 K C 2.508 179.109 176.600 0.002 0.000 1.048 125 K CA 1.923 58.212 56.287 0.003 0.000 0.927 125 K CB -0.358 32.144 32.500 0.004 0.000 0.712 125 K HN 0.412 nan 8.250 nan 0.000 0.441 126 S N -0.041 115.661 115.700 0.002 0.000 2.353 126 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 126 S C 1.943 176.543 174.600 0.000 0.000 1.035 126 S CA 1.531 59.731 58.200 0.001 0.000 1.025 126 S CB -0.293 62.907 63.200 0.001 0.000 0.902 126 S HN 0.234 nan 8.310 nan 0.000 0.440 127 V N 2.201 122.115 119.914 0.000 0.000 2.343 127 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 127 V C 2.862 178.955 176.094 -0.002 0.000 1.051 127 V CA 1.785 64.085 62.300 -0.001 0.000 1.036 127 V CB -1.375 30.448 31.823 -0.001 0.000 0.654 127 V HN 0.629 nan 8.190 nan 0.000 0.451 128 A N 0.428 123.247 122.820 -0.001 0.000 1.902 128 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 128 A C 2.069 179.652 177.584 -0.002 0.000 1.181 128 A CA 1.993 54.029 52.037 -0.002 0.000 0.623 128 A CB -0.623 18.376 19.000 -0.001 0.000 0.818 128 A HN 0.593 nan 8.150 nan 0.000 0.443 129 N N 0.305 119.004 118.700 -0.001 0.000 2.188 129 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 129 N C 1.923 177.432 175.510 -0.001 0.000 1.018 129 N CA 1.469 54.519 53.050 -0.001 0.000 0.858 129 N CB -0.499 37.987 38.487 -0.001 0.000 0.989 129 N HN 0.418 nan 8.380 nan 0.000 0.426 130 S N 1.120 116.819 115.700 -0.001 0.000 2.383 130 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 130 S C 1.481 176.079 174.600 -0.002 0.000 1.030 130 S CA 1.080 59.279 58.200 -0.002 0.000 1.002 130 S CB -0.089 63.110 63.200 -0.002 0.000 0.829 130 S HN 0.474 nan 8.310 nan 0.000 0.467 131 Q N 0.278 120.077 119.800 -0.003 0.000 2.220 131 Q HA 0.164 4.504 4.340 -0.000 0.000 0.205 131 Q C -0.627 175.371 176.000 -0.003 0.000 0.865 131 Q CA -0.145 55.656 55.803 -0.003 0.000 0.960 131 Q CB 0.349 29.084 28.738 -0.004 0.000 1.097 131 Q HN 0.289 nan 8.270 nan 0.000 0.493 132 D N 0.956 121.354 120.400 -0.003 0.000 2.723 132 D HA -0.186 4.454 4.640 -0.000 0.000 0.236 132 D C -0.860 175.438 176.300 -0.003 0.000 1.138 132 D CA 0.659 54.657 54.000 -0.003 0.000 0.676 132 D CB -0.799 40.000 40.800 -0.002 0.000 1.069 132 D HN 0.365 nan 8.370 nan 0.000 0.430 133 I N 0.823 121.391 120.570 -0.004 0.000 2.331 133 I HA 0.088 4.258 4.170 -0.000 0.000 0.292 133 I C 1.453 177.568 176.117 -0.004 0.000 0.998 133 I CA -0.699 60.598 61.300 -0.005 0.000 1.267 133 I CB 1.283 39.280 38.000 -0.006 0.000 1.386 133 I HN -0.184 nan 8.210 nan 0.000 0.476 134 D N 4.858 125.256 120.400 -0.004 0.000 2.271 134 D HA 0.086 4.726 4.640 -0.000 0.000 0.206 134 D C 0.059 176.357 176.300 -0.003 0.000 0.967 134 D CA 1.067 55.066 54.000 -0.003 0.000 0.867 134 D CB 0.556 41.354 40.800 -0.003 0.000 0.960 134 D HN 0.177 nan 8.370 nan 0.000 0.509 135 L N 0.667 121.887 121.223 -0.005 0.000 2.438 135 L HA 0.350 4.690 4.340 -0.000 0.000 0.270 135 L C -1.522 175.344 176.870 -0.007 0.000 0.972 135 L CA -0.707 54.130 54.840 -0.005 0.000 0.831 135 L CB 2.398 44.454 42.059 -0.005 0.000 1.273 135 L HN -0.352 nan 8.230 nan 0.000 0.405 136 V N 5.716 125.627 119.914 -0.006 0.000 2.378 136 V HA 0.535 4.655 4.120 -0.000 0.000 0.288 136 V C -0.225 175.865 176.094 -0.007 0.000 1.016 136 V CA -0.692 61.604 62.300 -0.007 0.000 0.840 136 V CB 1.673 33.493 31.823 -0.004 0.000 0.994 136 V HN 0.529 nan 8.190 nan 0.000 0.431 137 V N 3.129 123.037 119.914 -0.010 0.000 2.539 137 V HA 0.330 4.450 4.120 -0.000 0.000 0.292 137 V C 0.107 176.196 176.094 -0.009 0.000 1.045 137 V CA -0.565 61.730 62.300 -0.009 0.000 0.945 137 V CB 1.960 33.776 31.823 -0.011 0.000 0.993 137 V HN 0.930 nan 8.190 nan 0.000 0.464 138 D N 2.904 123.300 120.400 -0.007 0.000 2.383 138 D HA 0.266 4.906 4.640 -0.000 0.000 0.252 138 D C 1.036 177.332 176.300 -0.007 0.000 1.166 138 D CA 0.397 54.393 54.000 -0.006 0.000 0.879 138 D CB 1.797 42.593 40.800 -0.006 0.000 1.164 138 D HN 0.614 nan 8.370 nan 0.000 0.462 139 A N 4.813 127.629 122.820 -0.006 0.000 1.986 139 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 139 A C 1.987 179.569 177.584 -0.003 0.000 1.171 139 A CA 1.419 53.451 52.037 -0.008 0.000 0.640 139 A CB -0.661 18.335 19.000 -0.007 0.000 0.811 139 A HN 0.833 nan 8.150 nan 0.000 0.451 140 N N 0.134 118.833 118.700 -0.002 0.000 2.289 140 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 140 N C 1.360 176.870 175.510 0.000 0.000 1.016 140 N CA 1.079 54.128 53.050 -0.001 0.000 0.872 140 N CB -0.123 38.362 38.487 -0.005 0.000 0.973 140 N HN 0.423 nan 8.380 nan 0.000 0.433 141 A N 0.384 123.204 122.820 -0.001 0.000 2.345 141 A HA 0.285 4.605 4.320 -0.000 0.000 0.225 141 A C 0.105 177.692 177.584 0.005 0.000 1.243 141 A CA -0.198 51.839 52.037 0.001 0.000 0.875 141 A CB 0.463 19.461 19.000 -0.002 0.000 0.929 141 A HN 0.046 nan 8.150 nan 0.000 0.502 142 V N 0.245 120.161 119.914 0.004 0.000 2.384 142 V HA 0.479 4.599 4.120 -0.000 0.000 0.287 142 V C 1.062 177.171 176.094 0.024 0.000 1.020 142 V CA 0.185 62.489 62.300 0.006 0.000 0.850 142 V CB 1.091 32.903 31.823 -0.017 0.000 0.987 142 V HN 0.385 nan 8.190 nan 0.000 0.436 143 A N 4.630 127.481 122.820 0.052 0.000 2.147 143 A HA 0.317 4.637 4.320 -0.000 0.000 0.211 143 A C 0.253 177.934 177.584 0.161 0.000 1.160 143 A CA 0.692 52.778 52.037 0.082 0.000 0.781 143 A CB 0.148 19.192 19.000 0.074 0.000 0.842 143 A HN 0.922 nan 8.150 nan 0.000 0.475 144 Y N -0.365 119.936 120.300 0.001 0.000 2.521 144 Y HA 0.416 4.966 4.550 -0.000 0.000 0.326 144 Y C -1.868 174.032 175.900 0.001 0.000 1.176 144 Y CA -1.280 56.820 58.100 0.001 0.000 1.079 144 Y CB 0.740 39.200 38.460 0.001 0.000 1.341 144 Y HN 0.345 nan 8.280 nan 0.000 0.456 145 N N 2.363 120.364 118.700 -1.165 0.000 2.324 145 N HA 0.486 5.226 4.740 -0.000 0.000 0.285 145 N C -1.623 173.267 175.510 -1.034 0.000 1.076 145 N CA -0.925 51.621 53.050 -0.839 0.000 0.864 145 N CB 2.138 40.414 38.487 -0.352 0.000 1.632 145 N HN 0.565 nan 8.380 nan 0.000 0.478 146 S N 0.425 115.802 115.700 -0.538 0.000 2.573 146 S HA 0.038 4.508 4.470 -0.000 0.000 0.277 146 S C 1.282 175.793 174.600 -0.148 0.000 1.346 146 S CA 0.082 58.172 58.200 -0.183 0.000 1.034 146 S CB 0.169 63.367 63.200 -0.003 0.000 0.879 146 S HN 0.790 nan 8.310 nan 0.000 0.528 147 S N 1.540 117.204 115.700 -0.060 0.000 2.507 147 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 147 S C 0.857 175.436 174.600 -0.036 0.000 0.988 147 S CA 0.891 59.064 58.200 -0.046 0.000 0.944 147 S CB -0.431 62.764 63.200 -0.009 0.000 0.762 147 S HN 0.869 nan 8.310 nan 0.000 0.526 148 D N 0.847 121.230 120.400 -0.029 0.000 2.328 148 D HA 0.105 4.745 4.640 -0.000 0.000 0.221 148 D C 0.022 176.303 176.300 -0.032 0.000 1.072 148 D CA -0.247 53.739 54.000 -0.022 0.000 0.850 148 D CB -0.238 40.557 40.800 -0.009 0.000 0.922 148 D HN 0.301 nan 8.370 nan 0.000 0.516 149 V N 1.265 121.147 119.914 -0.053 0.000 2.364 149 V HA 0.123 4.243 4.120 -0.000 0.000 0.272 149 V C 0.514 176.576 176.094 -0.053 0.000 1.036 149 V CA -0.892 61.374 62.300 -0.055 0.000 0.880 149 V CB 1.019 32.793 31.823 -0.081 0.000 0.991 149 V HN -0.040 nan 8.190 nan 0.000 0.460 150 K N 3.297 123.675 120.400 -0.037 0.000 2.448 150 K HA 0.108 4.428 4.320 -0.000 0.000 0.278 150 K C -0.107 176.474 176.600 -0.033 0.000 1.009 150 K CA -0.078 56.190 56.287 -0.031 0.000 0.995 150 K CB 0.454 32.941 32.500 -0.021 0.000 0.917 150 K HN 0.606 nan 8.250 nan 0.000 0.481 151 D N 4.128 124.509 120.400 -0.031 0.000 2.412 151 D HA 0.089 4.729 4.640 -0.000 0.000 0.224 151 D C 0.528 176.818 176.300 -0.017 0.000 1.093 151 D CA -0.552 53.432 54.000 -0.027 0.000 0.850 151 D CB 0.584 41.367 40.800 -0.028 0.000 1.046 151 D HN 0.534 nan 8.370 nan 0.000 0.507 152 I N 0.800 121.363 120.570 -0.013 0.000 3.749 152 I HA 0.059 4.229 4.170 -0.000 0.000 0.314 152 I C 1.213 177.328 176.117 -0.004 0.000 1.267 152 I CA -0.342 60.953 61.300 -0.008 0.000 1.169 152 I CB -0.130 37.866 38.000 -0.007 0.000 1.009 152 I HN 0.036 nan 8.210 nan 0.000 0.444 153 T N 2.005 116.557 114.554 -0.004 0.000 2.624 153 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 153 T C 2.161 176.861 174.700 0.001 0.000 1.041 153 T CA 2.337 64.438 62.100 0.001 0.000 1.159 153 T CB -0.279 68.591 68.868 0.002 0.000 0.863 153 T HN 0.662 nan 8.240 nan 0.000 0.434 154 A N 1.875 124.694 122.820 -0.002 0.000 1.902 154 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 154 A C 2.130 179.712 177.584 -0.003 0.000 1.181 154 A CA 1.820 53.855 52.037 -0.003 0.000 0.623 154 A CB -0.683 18.315 19.000 -0.004 0.000 0.818 154 A HN 0.388 nan 8.150 nan 0.000 0.443 155 D N -0.294 120.104 120.400 -0.003 0.000 2.178 155 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 155 D C 2.019 178.318 176.300 -0.002 0.000 0.980 155 D CA 1.348 55.346 54.000 -0.003 0.000 0.842 155 D CB -0.320 40.478 40.800 -0.004 0.000 0.948 155 D HN 0.246 nan 8.370 nan 0.000 0.472 156 V N 0.953 120.867 119.914 -0.000 0.000 2.379 156 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 156 V C 2.432 178.527 176.094 0.001 0.000 1.044 156 V CA 0.759 63.060 62.300 0.002 0.000 1.036 156 V CB -0.372 31.454 31.823 0.005 0.000 0.664 156 V HN 0.118 nan 8.190 nan 0.000 0.453 157 L N 0.576 121.799 121.223 -0.001 0.000 1.990 157 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 157 L C 2.420 179.285 176.870 -0.007 0.000 1.072 157 L CA 2.072 56.909 54.840 -0.005 0.000 0.755 157 L CB -0.751 41.304 42.059 -0.006 0.000 0.889 157 L HN 0.221 nan 8.230 nan 0.000 0.432 158 K N -1.132 119.265 120.400 -0.006 0.000 2.218 158 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 158 K C 1.870 178.466 176.600 -0.006 0.000 1.046 158 K CA 1.233 57.516 56.287 -0.006 0.000 0.933 158 K CB -0.110 32.387 32.500 -0.005 0.000 0.728 158 K HN 0.429 nan 8.250 nan 0.000 0.454 159 Q N 0.167 119.964 119.800 -0.004 0.000 2.392 159 Q HA 0.059 4.399 4.340 -0.000 0.000 0.203 159 Q C 0.064 176.062 176.000 -0.003 0.000 0.917 159 Q CA 0.224 56.025 55.803 -0.003 0.000 0.939 159 Q CB 0.384 29.121 28.738 -0.001 0.000 1.063 159 Q HN 0.050 nan 8.270 nan 0.000 0.516 160 V N 2.931 122.842 119.914 -0.005 0.000 2.540 160 V HA -0.037 4.083 4.120 -0.000 0.000 0.297 160 V C 0.727 176.816 176.094 -0.009 0.000 1.024 160 V CA 0.463 62.759 62.300 -0.006 0.000 1.105 160 V CB 0.342 32.158 31.823 -0.011 0.000 0.938 160 V HN 0.035 nan 8.190 nan 0.000 0.482 161 K N 0.000 120.396 120.400 -0.007 0.000 2.780 161 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 161 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 161 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 161 K HN 0.000 nan 8.250 nan 0.000 0.543