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 1hij_1_A DATA FIRST_RESID 1 DATA SEQUENCE HKcDITLQEI IKTLNSLTEQ KTLcTELTVT DIFAASKNTT EKETFcRAAT DATA SEQUENCE VLRQFYSHHE KDTRcLGATA QQFHRHKQLI RFLKRLDQNL WGLAGLNScP DATA SEQUENCE VKEANQSTLE NFLERLKTIM REKYSKcSS 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.357 175.328 0.049 0.000 0.993 1 H CA 0.000 56.070 56.048 0.036 0.000 1.023 1 H CB 0.000 29.782 29.762 0.034 0.000 1.292 2 K N 1.783 122.211 120.400 0.047 0.000 2.365 2 K HA 0.255 4.575 4.320 -0.000 0.000 0.195 2 K C 0.645 177.267 176.600 0.037 0.000 1.079 2 K CA 0.489 56.787 56.287 0.018 0.000 0.979 2 K CB 0.342 32.843 32.500 0.001 0.000 0.929 2 K HN 0.549 nan 8.250 nan 0.000 0.523 3 c N 2.310 120.928 118.600 0.029 0.000 2.422 3 c HA 0.305 4.875 4.570 -0.000 0.000 0.301 3 c C 0.239 174.331 174.090 0.003 0.000 1.444 3 c CA -1.275 55.045 56.329 -0.015 0.000 1.771 3 c CB -1.216 41.261 42.510 -0.055 0.000 2.834 3 c HN 0.278 nan 8.230 nan 0.000 0.545 4 D N 0.518 120.964 120.400 0.077 0.000 2.344 4 D HA 0.236 4.875 4.640 -0.000 0.000 0.244 4 D C 1.370 177.703 176.300 0.054 0.000 1.134 4 D CA -0.259 53.797 54.000 0.094 0.000 0.930 4 D CB 0.767 41.711 40.800 0.241 0.000 1.175 4 D HN 0.368 nan 8.370 nan 0.000 0.437 5 I N -0.935 119.653 120.570 0.031 0.000 2.916 5 I HA -0.097 4.073 4.170 -0.000 0.000 0.267 5 I C 1.724 177.866 176.117 0.041 0.000 1.263 5 I CA 0.711 62.029 61.300 0.030 0.000 1.471 5 I CB -0.882 37.128 38.000 0.016 0.000 1.089 5 I HN 0.214 nan 8.210 nan 0.000 0.468 6 T N 1.695 116.282 114.554 0.055 0.000 2.849 6 T HA -0.051 4.299 4.350 -0.000 0.000 0.270 6 T C 1.851 176.572 174.700 0.034 0.000 1.066 6 T CA 1.501 63.633 62.100 0.055 0.000 1.130 6 T CB -0.384 68.554 68.868 0.118 0.000 0.864 6 T HN 0.400 nan 8.240 nan 0.000 0.481 7 L N 0.551 121.805 121.223 0.051 0.000 2.017 7 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 7 L C 3.047 179.956 176.870 0.065 0.000 1.073 7 L CA 1.135 56.004 54.840 0.048 0.000 0.745 7 L CB -0.560 41.554 42.059 0.093 0.000 0.894 7 L HN 0.142 nan 8.230 nan 0.000 0.432 8 Q N 0.051 119.912 119.800 0.102 0.000 2.124 8 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 8 Q C 2.155 178.156 176.000 0.002 0.000 0.977 8 Q CA 1.321 57.174 55.803 0.083 0.000 0.850 8 Q CB -0.087 28.719 28.738 0.114 0.000 0.901 8 Q HN 0.491 nan 8.270 nan 0.000 0.429 9 E N 0.133 120.330 120.200 -0.004 0.000 2.110 9 E HA -0.140 4.209 4.350 -0.000 0.000 0.193 9 E C 2.158 178.718 176.600 -0.067 0.000 0.988 9 E CA 0.724 57.104 56.400 -0.034 0.000 0.804 9 E CB -0.165 29.524 29.700 -0.018 0.000 0.745 9 E HN 0.411 nan 8.360 nan 0.000 0.458 10 I N 0.788 121.318 120.570 -0.066 0.000 2.202 10 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 10 I C 2.472 178.521 176.117 -0.113 0.000 1.091 10 I CA 0.818 62.058 61.300 -0.101 0.000 1.368 10 I CB -0.163 37.760 38.000 -0.129 0.000 1.058 10 I HN 0.026 nan 8.210 nan 0.000 0.410 11 I N 0.733 121.246 120.570 -0.095 0.000 2.163 11 I HA -0.319 3.850 4.170 -0.000 0.000 0.240 11 I C 2.652 178.689 176.117 -0.133 0.000 1.081 11 I CA 1.400 62.631 61.300 -0.115 0.000 1.353 11 I CB -0.460 37.469 38.000 -0.119 0.000 1.054 11 I HN 0.216 nan 8.210 nan 0.000 0.407 12 K N 0.652 120.978 120.400 -0.122 0.000 2.113 12 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 12 K C 1.906 178.385 176.600 -0.201 0.000 1.047 12 K CA 2.031 58.236 56.287 -0.137 0.000 0.928 12 K CB -0.084 32.355 32.500 -0.102 0.000 0.716 12 K HN 0.256 nan 8.250 nan 0.000 0.446 13 T N 1.451 115.871 114.554 -0.223 0.000 2.937 13 T HA -0.027 4.322 4.350 -0.000 0.000 0.260 13 T C 1.574 176.086 174.700 -0.313 0.000 1.051 13 T CA 0.340 62.230 62.100 -0.350 0.000 1.141 13 T CB 0.013 68.711 68.868 -0.284 0.000 0.879 13 T HN 0.056 nan 8.240 nan 0.000 0.459 14 L N 2.435 123.539 121.223 -0.199 0.000 2.079 14 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 14 L C 2.096 178.882 176.870 -0.141 0.000 1.081 14 L CA 1.503 56.255 54.840 -0.147 0.000 0.752 14 L CB -1.234 40.751 42.059 -0.123 0.000 0.896 14 L HN 0.247 nan 8.230 nan 0.000 0.433 15 N N -0.929 117.677 118.700 -0.156 0.000 2.106 15 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 15 N C 1.900 177.337 175.510 -0.123 0.000 1.029 15 N CA 1.441 54.415 53.050 -0.126 0.000 0.848 15 N CB -0.257 38.157 38.487 -0.122 0.000 1.007 15 N HN 0.244 nan 8.380 nan 0.000 0.423 16 S N 1.717 117.296 115.700 -0.203 0.000 2.353 16 S HA -0.063 4.407 4.470 -0.000 0.000 0.222 16 S C 2.029 176.603 174.600 -0.043 0.000 1.035 16 S CA 0.718 58.811 58.200 -0.178 0.000 1.025 16 S CB -0.293 62.569 63.200 -0.563 0.000 0.902 16 S HN 0.176 nan 8.310 nan 0.000 0.440 17 L N 1.722 122.895 121.223 -0.084 0.000 1.971 17 L HA -0.142 4.197 4.340 -0.000 0.000 0.215 17 L C 3.014 179.893 176.870 0.015 0.000 1.072 17 L CA 2.528 57.385 54.840 0.028 0.000 0.758 17 L CB -2.484 39.571 42.059 -0.006 0.000 0.889 17 L HN 0.552 nan 8.230 nan 0.000 0.433 18 T N -3.346 111.196 114.554 -0.021 0.000 2.929 18 T HA -0.135 4.215 4.350 -0.000 0.000 0.271 18 T C 1.310 176.006 174.700 -0.006 0.000 1.085 18 T CA 0.777 62.868 62.100 -0.015 0.000 1.125 18 T CB -0.153 68.695 68.868 -0.034 0.000 0.874 18 T HN 0.141 nan 8.240 nan 0.000 0.494 19 E N 1.933 122.131 120.200 -0.003 0.000 2.370 19 E HA 0.194 4.544 4.350 -0.000 0.000 0.194 19 E C 0.449 177.066 176.600 0.029 0.000 1.057 19 E CA -0.063 56.341 56.400 0.006 0.000 1.011 19 E CB 0.128 29.826 29.700 -0.004 0.000 1.132 19 E HN 0.923 nan 8.360 nan 0.000 0.450 20 Q N -1.111 118.713 119.800 0.040 0.000 2.495 20 Q HA 0.648 4.988 4.340 -0.000 0.000 0.287 20 Q C -1.076 174.951 176.000 0.045 0.000 1.078 20 Q CA -1.052 54.783 55.803 0.054 0.000 0.793 20 Q CB 2.070 30.861 28.738 0.088 0.000 1.459 20 Q HN -0.246 nan 8.270 nan 0.000 0.422 21 K N -0.118 120.311 120.400 0.047 0.000 2.443 21 K HA 0.787 5.107 4.320 -0.000 0.000 0.251 21 K C -1.532 175.102 176.600 0.057 0.000 0.972 21 K CA -0.225 56.090 56.287 0.046 0.000 0.833 21 K CB 2.679 35.202 32.500 0.038 0.000 1.317 21 K HN 0.864 nan 8.250 nan 0.000 0.441 22 T N 1.153 115.745 114.554 0.062 0.000 2.749 22 T HA 0.232 4.582 4.350 -0.000 0.000 0.310 22 T C 0.358 175.104 174.700 0.078 0.000 1.496 22 T CA -0.798 61.352 62.100 0.083 0.000 1.006 22 T CB 0.593 69.526 68.868 0.109 0.000 1.457 22 T HN 0.441 nan 8.240 nan 0.000 0.497 23 L N -0.417 120.856 121.223 0.083 0.000 2.552 23 L HA 0.160 4.500 4.340 -0.000 0.000 0.227 23 L C 2.077 178.983 176.870 0.060 0.000 1.146 23 L CA 0.437 55.313 54.840 0.060 0.000 0.858 23 L CB -0.418 41.669 42.059 0.047 0.000 0.969 23 L HN 0.616 nan 8.230 nan 0.000 0.451 24 c N -0.132 118.529 118.600 0.103 0.000 2.735 24 c HA 0.014 4.584 4.570 -0.000 0.000 0.271 24 c C 2.692 176.891 174.090 0.183 0.000 1.281 24 c CA 0.884 57.285 56.329 0.121 0.000 1.719 24 c CB -0.572 42.065 42.510 0.212 0.000 2.024 24 c HN 0.644 nan 8.230 nan 0.000 0.566 25 T N -2.163 112.459 114.554 0.113 0.000 3.215 25 T HA 0.030 4.379 4.350 -0.000 0.000 0.254 25 T C 1.069 175.798 174.700 0.048 0.000 1.149 25 T CA 1.090 63.225 62.100 0.059 0.000 1.042 25 T CB -0.286 68.604 68.868 0.036 0.000 0.966 25 T HN 0.429 nan 8.240 nan 0.000 0.534 26 E N 0.279 120.518 120.200 0.064 0.000 2.490 26 E HA 0.337 4.687 4.350 -0.000 0.000 0.209 26 E C 0.592 177.231 176.600 0.065 0.000 0.971 26 E CA -0.103 56.328 56.400 0.053 0.000 0.988 26 E CB 0.411 30.136 29.700 0.041 0.000 1.029 26 E HN 0.555 nan 8.360 nan 0.000 0.496 27 L N 2.024 123.301 121.223 0.089 0.000 2.452 27 L HA 0.149 4.489 4.340 -0.000 0.000 0.267 27 L C 0.895 177.880 176.870 0.192 0.000 1.188 27 L CA -0.024 54.876 54.840 0.100 0.000 0.821 27 L CB 0.442 42.475 42.059 -0.044 0.000 1.102 27 L HN -0.024 nan 8.230 nan 0.000 0.470 28 T N -0.314 114.342 114.554 0.169 0.000 2.882 28 T HA 0.556 4.906 4.350 -0.000 0.000 0.287 28 T C -0.162 174.636 174.700 0.163 0.000 0.992 28 T CA -0.791 61.390 62.100 0.135 0.000 1.076 28 T CB 1.650 70.573 68.868 0.091 0.000 0.961 28 T HN 0.445 nan 8.240 nan 0.000 0.490 29 V N -0.009 119.930 119.914 0.042 0.000 3.096 29 V HA 0.719 4.838 4.120 -0.000 0.000 0.319 29 V C 0.176 176.241 176.094 -0.048 0.000 1.103 29 V CA -1.053 61.219 62.300 -0.047 0.000 1.016 29 V CB 1.282 32.869 31.823 -0.393 0.000 1.090 29 V HN 0.973 nan 8.190 nan 0.000 0.449 30 T N 2.122 116.644 114.554 -0.053 0.000 2.834 30 T HA 0.115 4.465 4.350 -0.000 0.000 0.298 30 T C -0.125 174.595 174.700 0.033 0.000 0.966 30 T CA 0.514 62.611 62.100 -0.005 0.000 1.141 30 T CB -0.005 68.859 68.868 -0.007 0.000 0.905 30 T HN 0.904 nan 8.240 nan 0.000 0.535 31 D N 3.402 123.848 120.400 0.076 0.000 2.470 31 D HA 0.077 4.717 4.640 -0.000 0.000 0.226 31 D C 1.509 177.827 176.300 0.029 0.000 1.196 31 D CA -0.646 53.434 54.000 0.132 0.000 0.979 31 D CB -0.112 40.769 40.800 0.134 0.000 1.059 31 D HN 0.616 nan 8.370 nan 0.000 0.515 32 I N -1.078 119.433 120.570 -0.098 0.000 3.001 32 I HA -0.015 4.155 4.170 -0.000 0.000 0.268 32 I C 0.512 176.449 176.117 -0.299 0.000 1.267 32 I CA 0.483 61.633 61.300 -0.251 0.000 1.472 32 I CB -0.301 37.472 38.000 -0.378 0.000 1.089 32 I HN 0.006 nan 8.210 nan 0.000 0.468 33 F N 1.826 121.805 119.950 0.048 0.000 2.713 33 F HA 0.486 5.013 4.527 -0.000 0.000 0.294 33 F C 1.777 177.586 175.800 0.015 0.000 1.152 33 F CA -0.364 57.635 58.000 -0.001 0.000 1.385 33 F CB -0.163 38.802 39.000 -0.059 0.000 0.981 33 F HN 0.101 nan 8.300 nan 0.000 0.514 34 A N -0.434 122.465 122.820 0.132 0.000 2.431 34 A HA 0.671 4.991 4.320 -0.000 0.000 0.239 34 A C 1.217 178.840 177.584 0.065 0.000 1.230 34 A CA 0.100 52.193 52.037 0.094 0.000 0.928 34 A CB -0.360 18.685 19.000 0.076 0.000 1.006 34 A HN 0.132 nan 8.150 nan 0.000 0.520 35 A N 0.448 123.305 122.820 0.062 0.000 2.371 35 A HA 0.508 4.827 4.320 -0.000 0.000 0.257 35 A C 1.308 178.919 177.584 0.045 0.000 1.089 35 A CA 0.405 52.468 52.037 0.042 0.000 0.794 35 A CB 0.329 19.347 19.000 0.030 0.000 1.029 35 A HN 0.901 nan 8.150 nan 0.000 0.488 36 S N 0.906 116.624 115.700 0.031 0.000 2.514 36 S HA 0.075 4.545 4.470 -0.000 0.000 0.223 36 S C 1.462 176.074 174.600 0.019 0.000 1.046 36 S CA 0.141 58.357 58.200 0.025 0.000 0.914 36 S CB -0.047 63.165 63.200 0.021 0.000 0.807 36 S HN 0.647 nan 8.310 nan 0.000 0.497 37 K N 1.500 121.910 120.400 0.016 0.000 2.148 37 K HA 0.086 4.406 4.320 -0.000 0.000 0.204 37 K C 0.158 176.763 176.600 0.009 0.000 1.050 37 K CA 0.421 56.715 56.287 0.011 0.000 0.942 37 K CB -0.458 32.047 32.500 0.009 0.000 0.724 37 K HN 0.544 nan 8.250 nan 0.000 0.446 38 N N -0.887 117.821 118.700 0.014 0.000 6.584 38 N HA -0.180 4.560 4.740 -0.000 0.000 0.411 38 N C -0.089 175.422 175.510 0.001 0.000 0.981 38 N CA 1.214 54.272 53.050 0.013 0.000 1.762 38 N CB -0.525 37.967 38.487 0.009 0.000 0.760 38 N HN 0.348 nan 8.380 nan 0.000 0.447 39 T N -3.533 111.017 114.554 -0.007 0.000 2.611 39 T HA 0.516 4.866 4.350 -0.000 0.000 0.269 39 T C -0.449 174.226 174.700 -0.042 0.000 1.032 39 T CA -0.188 61.898 62.100 -0.022 0.000 1.178 39 T CB 1.861 70.715 68.868 -0.024 0.000 1.651 39 T HN 0.673 nan 8.240 nan 0.000 0.456 40 T N -0.571 113.943 114.554 -0.066 0.000 2.924 40 T HA 0.421 4.770 4.350 -0.000 0.000 0.291 40 T C 0.936 175.525 174.700 -0.186 0.000 1.045 40 T CA -0.230 61.809 62.100 -0.102 0.000 1.015 40 T CB 1.797 70.614 68.868 -0.085 0.000 1.103 40 T HN 0.781 nan 8.240 nan 0.000 0.496 41 E N 1.864 121.909 120.200 -0.260 0.000 2.065 41 E HA -0.227 4.122 4.350 -0.000 0.000 0.201 41 E C 1.537 177.641 176.600 -0.827 0.000 1.016 41 E CA 1.846 57.930 56.400 -0.526 0.000 0.818 41 E CB 0.024 29.445 29.700 -0.464 0.000 0.749 41 E HN 0.598 nan 8.360 nan 0.000 0.453 42 K N -0.088 120.026 120.400 -0.478 0.000 2.283 42 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 42 K C 2.092 178.605 176.600 -0.145 0.000 1.048 42 K CA 1.033 57.140 56.287 -0.300 0.000 0.948 42 K CB 0.015 32.449 32.500 -0.110 0.000 0.742 42 K HN 0.221 nan 8.250 nan 0.000 0.458 43 E N -0.095 120.019 120.200 -0.143 0.000 2.250 43 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 43 E C 1.507 178.076 176.600 -0.051 0.000 0.986 43 E CA 0.660 57.027 56.400 -0.054 0.000 0.849 43 E CB 0.337 30.012 29.700 -0.041 0.000 0.797 43 E HN 0.155 nan 8.360 nan 0.000 0.482 44 T N 0.799 115.282 114.554 -0.118 0.000 2.788 44 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 44 T C 1.269 176.067 174.700 0.162 0.000 1.044 44 T CA 0.947 63.040 62.100 -0.011 0.000 1.139 44 T CB -0.136 68.703 68.868 -0.048 0.000 0.867 44 T HN 0.117 nan 8.240 nan 0.000 0.454 45 F N 0.638 120.573 119.950 -0.026 0.000 2.149 45 F HA 0.060 4.587 4.527 -0.000 0.000 0.294 45 F C 2.837 178.532 175.800 -0.175 0.000 1.095 45 F CA -0.549 57.406 58.000 -0.074 0.000 1.276 45 F CB -1.676 37.290 39.000 -0.056 0.000 1.023 45 F HN 0.274 nan 8.300 nan 0.000 0.480 46 c N 1.560 120.196 118.600 0.060 0.000 2.425 46 c HA -0.130 4.440 4.570 -0.000 0.000 0.277 46 c C 2.945 176.945 174.090 -0.150 0.000 1.280 46 c CA 0.873 57.157 56.329 -0.076 0.000 1.744 46 c CB -0.965 41.627 42.510 0.136 0.000 1.989 46 c HN 0.369 nan 8.230 nan 0.000 0.491 47 R N 0.690 121.159 120.500 -0.052 0.000 2.073 47 R HA -0.072 4.267 4.340 -0.000 0.000 0.234 47 R C 2.574 178.822 176.300 -0.087 0.000 1.134 47 R CA 1.687 57.752 56.100 -0.058 0.000 0.952 47 R CB -0.720 29.544 30.300 -0.059 0.000 0.850 47 R HN 0.647 nan 8.270 nan 0.000 0.433 48 A N 1.263 124.041 122.820 -0.070 0.000 1.898 48 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 48 A C 2.386 179.920 177.584 -0.083 0.000 1.181 48 A CA 1.598 53.638 52.037 0.006 0.000 0.620 48 A CB -0.565 18.471 19.000 0.061 0.000 0.819 48 A HN 0.392 nan 8.150 nan 0.000 0.442 49 A N -0.903 121.711 122.820 -0.344 0.000 1.940 49 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 49 A C 2.297 179.557 177.584 -0.540 0.000 1.176 49 A CA 2.388 53.981 52.037 -0.740 0.000 0.631 49 A CB -1.228 16.759 19.000 -1.689 0.000 0.814 49 A HN 0.443 nan 8.150 nan 0.000 0.446 50 T N 0.105 114.445 114.554 -0.357 0.000 2.614 50 T HA -0.145 4.205 4.350 -0.000 0.000 0.263 50 T C 2.055 176.745 174.700 -0.017 0.000 1.055 50 T CA 2.462 64.543 62.100 -0.032 0.000 1.162 50 T CB -0.947 67.947 68.868 0.045 0.000 0.863 50 T HN 0.570 nan 8.240 nan 0.000 0.414 51 V N 0.846 120.737 119.914 -0.038 0.000 2.324 51 V HA -0.130 3.990 4.120 -0.000 0.000 0.250 51 V C 2.445 178.496 176.094 -0.073 0.000 1.060 51 V CA 1.330 63.589 62.300 -0.069 0.000 1.042 51 V CB -1.293 30.456 31.823 -0.123 0.000 0.650 51 V HN 0.214 nan 8.190 nan 0.000 0.450 52 L N 0.325 121.528 121.223 -0.033 0.000 2.042 52 L HA -0.117 4.222 4.340 -0.000 0.000 0.210 52 L C 2.790 179.790 176.870 0.217 0.000 1.076 52 L CA 2.451 57.326 54.840 0.057 0.000 0.749 52 L CB -1.459 40.667 42.059 0.111 0.000 0.893 52 L HN 0.473 nan 8.230 nan 0.000 0.432 53 R N -0.732 119.840 120.500 0.121 0.000 2.115 53 R HA -0.168 4.172 4.340 -0.000 0.000 0.226 53 R C 2.290 178.363 176.300 -0.379 0.000 1.100 53 R CA 1.189 57.240 56.100 -0.081 0.000 0.980 53 R CB -0.109 30.276 30.300 0.142 0.000 0.875 53 R HN 0.460 nan 8.270 nan 0.000 0.445 54 Q N -0.742 118.928 119.800 -0.217 0.000 2.119 54 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 54 Q C 1.588 177.336 176.000 -0.421 0.000 0.972 54 Q CA 1.601 57.163 55.803 -0.402 0.000 0.847 54 Q CB -0.179 28.409 28.738 -0.249 0.000 0.903 54 Q HN 0.409 nan 8.270 nan 0.000 0.433 55 F N 0.555 120.369 119.950 -0.227 0.000 2.022 55 F HA -0.254 4.273 4.527 -0.000 0.000 0.293 55 F C 2.127 177.967 175.800 0.065 0.000 1.142 55 F CA 2.014 60.006 58.000 -0.013 0.000 1.177 55 F CB -0.933 38.106 39.000 0.064 0.000 0.982 55 F HN 0.301 nan 8.300 nan 0.000 0.473 56 Y N 0.791 121.310 120.300 0.364 0.000 2.207 56 Y HA -0.173 4.376 4.550 -0.000 0.000 0.287 56 Y C 2.457 178.395 175.900 0.064 0.000 1.156 56 Y CA 1.198 59.438 58.100 0.233 0.000 1.182 56 Y CB -1.947 36.637 38.460 0.207 0.000 0.979 56 Y HN 0.134 nan 8.280 nan 0.000 0.521 57 S N -0.799 114.699 115.700 -0.336 0.000 2.402 57 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 57 S C 1.466 176.013 174.600 -0.088 0.000 1.021 57 S CA 1.342 59.386 58.200 -0.261 0.000 0.974 57 S CB -0.754 62.180 63.200 -0.442 0.000 0.800 57 S HN 0.603 nan 8.310 nan 0.000 0.484 58 H N 0.380 119.276 119.070 -0.290 0.000 2.512 58 H HA 0.255 4.811 4.556 -0.000 0.000 0.279 58 H C 1.034 176.011 175.328 -0.583 0.000 0.999 58 H CA 0.984 56.760 56.048 -0.453 0.000 1.283 58 H CB -0.085 29.308 29.762 -0.615 0.000 1.421 58 H HN 0.554 nan 8.280 nan 0.000 0.554 59 H N -0.965 118.051 119.070 -0.090 0.000 2.923 59 H HA 0.108 4.664 4.556 -0.000 0.000 0.268 59 H C 1.634 177.038 175.328 0.127 0.000 1.148 59 H CA -0.001 55.985 56.048 -0.104 0.000 1.146 59 H CB 0.916 30.409 29.762 -0.448 0.000 1.607 59 H HN 0.459 nan 8.280 nan 0.000 0.566 60 E N 1.454 121.793 120.200 0.232 0.000 2.077 60 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 60 E C 0.605 177.390 176.600 0.309 0.000 0.989 60 E CA 1.075 57.656 56.400 0.303 0.000 0.800 60 E CB 0.376 30.209 29.700 0.221 0.000 0.746 60 E HN -0.067 nan 8.360 nan 0.000 0.452 61 K N 1.503 121.999 120.400 0.160 0.000 2.861 61 K HA 0.129 4.449 4.320 -0.000 0.000 0.210 61 K C -0.993 175.630 176.600 0.038 0.000 1.112 61 K CA -0.218 56.123 56.287 0.091 0.000 1.076 61 K CB 0.625 33.172 32.500 0.080 0.000 0.853 61 K HN 0.090 nan 8.250 nan 0.000 0.463 62 D N 0.504 120.930 120.400 0.044 0.000 2.351 62 D HA 0.052 4.692 4.640 -0.000 0.000 0.251 62 D C 0.926 177.213 176.300 -0.021 0.000 1.137 62 D CA 0.388 54.413 54.000 0.041 0.000 0.879 62 D CB 1.381 42.280 40.800 0.165 0.000 1.181 62 D HN -0.027 nan 8.370 nan 0.000 0.448 63 T N 3.536 118.084 114.554 -0.010 0.000 2.759 63 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 63 T C 1.625 176.311 174.700 -0.023 0.000 1.042 63 T CA 1.288 63.376 62.100 -0.019 0.000 1.140 63 T CB 0.012 68.873 68.868 -0.011 0.000 0.864 63 T HN 0.419 nan 8.240 nan 0.000 0.455 64 R N -0.338 120.155 120.500 -0.011 0.000 2.328 64 R HA 0.094 4.434 4.340 -0.000 0.000 0.207 64 R C 1.888 178.177 176.300 -0.018 0.000 1.056 64 R CA 0.683 56.777 56.100 -0.010 0.000 1.016 64 R CB -0.234 30.063 30.300 -0.004 0.000 0.872 64 R HN 0.417 nan 8.270 nan 0.000 0.471 65 c N -1.992 116.572 118.600 -0.059 0.000 3.480 65 c HA 0.271 4.841 4.570 -0.000 0.000 0.480 65 c C 1.985 175.910 174.090 -0.275 0.000 1.410 65 c CA -0.570 55.706 56.329 -0.088 0.000 2.172 65 c CB -0.340 42.173 42.510 0.005 0.000 3.162 65 c HN 0.360 nan 8.230 nan 0.000 0.635 66 L N 1.973 123.005 121.223 -0.320 0.000 2.129 66 L HA 0.059 4.399 4.340 -0.000 0.000 0.212 66 L C 1.383 178.328 176.870 0.124 0.000 1.087 66 L CA 2.033 56.770 54.840 -0.172 0.000 0.757 66 L CB -0.752 41.310 42.059 0.004 0.000 0.896 66 L HN 0.663 nan 8.230 nan 0.000 0.434 67 G N -2.998 105.844 108.800 0.070 0.000 2.697 67 G HA2 0.049 4.009 3.960 -0.000 0.000 0.686 67 G HA3 0.049 4.009 3.960 -0.000 0.000 0.686 67 G C 0.181 175.133 174.900 0.087 0.000 1.179 67 G CA -0.357 44.810 45.100 0.112 0.000 0.765 67 G HN 0.190 nan 8.290 nan 0.000 0.649 68 A N 1.002 123.859 122.820 0.063 0.000 1.850 68 A HA 0.525 4.845 4.320 -0.000 0.000 0.212 68 A C 2.133 179.742 177.584 0.042 0.000 1.208 68 A CA 2.585 54.644 52.037 0.036 0.000 0.609 68 A CB -0.894 18.122 19.000 0.026 0.000 0.860 68 A HN 2.462 nan 8.150 nan 0.000 0.448 69 T N -3.333 111.257 114.554 0.060 0.000 2.753 69 T HA 0.561 4.911 4.350 -0.000 0.000 0.309 69 T C 1.235 175.999 174.700 0.106 0.000 1.043 69 T CA 0.140 62.277 62.100 0.062 0.000 0.964 69 T CB 0.878 69.778 68.868 0.053 0.000 1.206 69 T HN 0.562 nan 8.240 nan 0.000 0.528 70 A N -0.574 122.307 122.820 0.101 0.000 1.861 70 A HA 0.036 4.355 4.320 -0.000 0.000 0.212 70 A C 2.410 180.104 177.584 0.185 0.000 1.199 70 A CA 1.018 53.148 52.037 0.154 0.000 0.613 70 A CB -1.170 17.893 19.000 0.106 0.000 0.846 70 A HN 0.893 nan 8.150 nan 0.000 0.446 71 Q N -0.301 119.560 119.800 0.101 0.000 2.197 71 Q HA -0.271 4.068 4.340 -0.000 0.000 0.207 71 Q C 2.079 178.147 176.000 0.113 0.000 0.984 71 Q CA 2.015 57.854 55.803 0.060 0.000 0.869 71 Q CB -0.126 28.617 28.738 0.008 0.000 0.906 71 Q HN 0.803 nan 8.270 nan 0.000 0.426 72 Q N -0.917 118.961 119.800 0.130 0.000 2.020 72 Q HA -0.129 4.211 4.340 -0.000 0.000 0.198 72 Q C 1.880 177.986 176.000 0.177 0.000 0.974 72 Q CA 1.374 57.259 55.803 0.137 0.000 0.829 72 Q CB -0.179 28.631 28.738 0.120 0.000 0.894 72 Q HN 0.353 nan 8.270 nan 0.000 0.433 73 F N 1.046 121.051 119.950 0.093 0.000 2.126 73 F HA -0.279 4.247 4.527 -0.000 0.000 0.299 73 F C 2.354 178.227 175.800 0.122 0.000 1.096 73 F CA 1.849 59.903 58.000 0.090 0.000 1.255 73 F CB -0.416 38.617 39.000 0.054 0.000 0.997 73 F HN 0.259 nan 8.300 nan 0.000 0.479 74 H N 0.617 119.651 119.070 -0.060 0.000 2.319 74 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 74 H C 2.476 177.701 175.328 -0.173 0.000 1.092 74 H CA 2.225 58.193 56.048 -0.134 0.000 1.302 74 H CB -0.376 29.379 29.762 -0.011 0.000 1.373 74 H HN 0.224 nan 8.280 nan 0.000 0.497 75 R N -0.458 120.141 120.500 0.165 0.000 2.083 75 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 75 R C 2.832 179.098 176.300 -0.057 0.000 1.137 75 R CA 1.697 57.854 56.100 0.095 0.000 0.951 75 R CB -0.562 29.802 30.300 0.106 0.000 0.851 75 R HN 0.473 nan 8.270 nan 0.000 0.434 76 H N 0.372 119.352 119.070 -0.150 0.000 2.357 76 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 76 H C 1.696 176.862 175.328 -0.271 0.000 1.082 76 H CA 1.702 57.654 56.048 -0.161 0.000 1.342 76 H CB 0.202 29.889 29.762 -0.126 0.000 1.389 76 H HN 0.115 nan 8.280 nan 0.000 0.511 77 K N 0.359 120.524 120.400 -0.393 0.000 2.063 77 K HA -0.216 4.103 4.320 -0.000 0.000 0.208 77 K C 2.532 178.859 176.600 -0.454 0.000 1.048 77 K CA 2.019 58.029 56.287 -0.462 0.000 0.928 77 K CB -0.006 32.125 32.500 -0.614 0.000 0.713 77 K HN 0.546 nan 8.250 nan 0.000 0.442 78 Q N 0.565 120.069 119.800 -0.494 0.000 2.123 78 Q HA -0.127 4.212 4.340 -0.000 0.000 0.199 78 Q C 2.073 177.718 176.000 -0.591 0.000 0.966 78 Q CA 0.878 56.321 55.803 -0.599 0.000 0.845 78 Q CB -0.225 28.210 28.738 -0.505 0.000 0.907 78 Q HN 0.242 nan 8.270 nan 0.000 0.439 79 L N 0.692 121.694 121.223 -0.367 0.000 2.046 79 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 79 L C 2.117 178.863 176.870 -0.207 0.000 1.077 79 L CA 1.483 56.192 54.840 -0.218 0.000 0.747 79 L CB -0.463 41.482 42.059 -0.189 0.000 0.896 79 L HN 0.408 nan 8.230 nan 0.000 0.432 80 I N -0.470 119.913 120.570 -0.311 0.000 2.617 80 I HA -0.136 4.034 4.170 -0.000 0.000 0.256 80 I C 2.626 178.596 176.117 -0.245 0.000 1.167 80 I CA 0.550 61.715 61.300 -0.226 0.000 1.469 80 I CB -1.166 36.717 38.000 -0.195 0.000 1.098 80 I HN 0.307 nan 8.210 nan 0.000 0.436 81 R N 1.034 121.358 120.500 -0.292 0.000 2.081 81 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 81 R C 2.187 178.434 176.300 -0.089 0.000 1.131 81 R CA 1.550 57.501 56.100 -0.248 0.000 0.960 81 R CB -0.518 29.559 30.300 -0.371 0.000 0.856 81 R HN 0.149 nan 8.270 nan 0.000 0.436 82 F N 0.456 120.317 119.950 -0.148 0.000 2.163 82 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 82 F C 2.232 177.943 175.800 -0.148 0.000 1.094 82 F CA 0.361 58.287 58.000 -0.123 0.000 1.290 82 F CB -1.023 37.921 39.000 -0.095 0.000 1.017 82 F HN -0.052 nan 8.300 nan 0.000 0.483 83 L N 0.436 121.663 121.223 0.007 0.000 2.042 83 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 83 L C 2.261 178.951 176.870 -0.299 0.000 1.076 83 L CA 1.702 56.477 54.840 -0.109 0.000 0.749 83 L CB -1.081 40.926 42.059 -0.088 0.000 0.893 83 L HN 0.084 nan 8.230 nan 0.000 0.432 84 K N -1.276 118.828 120.400 -0.493 0.000 2.057 84 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 84 K C 2.262 178.794 176.600 -0.113 0.000 1.049 84 K CA 1.263 57.272 56.287 -0.463 0.000 0.931 84 K CB -0.096 32.184 32.500 -0.366 0.000 0.714 84 K HN 0.068 nan 8.250 nan 0.000 0.440 85 R N 1.517 121.990 120.500 -0.045 0.000 2.062 85 R HA 0.009 4.348 4.340 -0.000 0.000 0.229 85 R C 2.145 178.448 176.300 0.004 0.000 1.128 85 R CA 0.889 56.998 56.100 0.014 0.000 0.960 85 R CB -0.654 29.681 30.300 0.058 0.000 0.855 85 R HN 0.124 nan 8.270 nan 0.000 0.432 86 L N 0.651 121.864 121.223 -0.016 0.000 2.079 86 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 86 L C 1.318 178.173 176.870 -0.025 0.000 1.081 86 L CA 2.432 57.251 54.840 -0.036 0.000 0.752 86 L CB -0.591 41.447 42.059 -0.035 0.000 0.896 86 L HN 0.325 nan 8.230 nan 0.000 0.433 87 D N -0.890 119.518 120.400 0.014 0.000 2.123 87 D HA -0.249 4.391 4.640 -0.000 0.000 0.200 87 D C 2.220 178.605 176.300 0.143 0.000 0.976 87 D CA 1.060 55.092 54.000 0.053 0.000 0.831 87 D CB 0.076 41.007 40.800 0.218 0.000 0.974 87 D HN 0.350 nan 8.370 nan 0.000 0.469 88 Q N -0.022 119.878 119.800 0.168 0.000 2.096 88 Q HA -0.201 4.138 4.340 -0.000 0.000 0.204 88 Q C 1.640 177.742 176.000 0.170 0.000 0.982 88 Q CA 1.389 57.315 55.803 0.205 0.000 0.850 88 Q CB -0.004 28.806 28.738 0.121 0.000 0.901 88 Q HN 0.292 nan 8.270 nan 0.000 0.422 89 N N 0.190 118.939 118.700 0.082 0.000 2.171 89 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 89 N C 2.011 177.538 175.510 0.029 0.000 1.021 89 N CA 0.944 54.025 53.050 0.052 0.000 0.854 89 N CB -0.158 38.326 38.487 -0.005 0.000 0.994 89 N HN 0.282 nan 8.380 nan 0.000 0.426 90 L N -0.419 120.771 121.223 -0.055 0.000 2.012 90 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 90 L C 2.256 179.111 176.870 -0.024 0.000 1.073 90 L CA 1.364 56.107 54.840 -0.162 0.000 0.748 90 L CB -0.480 41.411 42.059 -0.280 0.000 0.891 90 L HN 0.253 nan 8.230 nan 0.000 0.431 91 W N -0.199 121.142 121.300 0.070 0.000 2.363 91 W HA -0.132 4.528 4.660 -0.000 0.000 0.296 91 W C 2.492 179.068 176.519 0.095 0.000 1.212 91 W CA 0.705 58.102 57.345 0.087 0.000 1.260 91 W CB -0.548 28.959 29.460 0.079 0.000 1.131 91 W HN 0.157 nan 8.180 nan 0.000 0.530 92 G N 0.084 109.081 108.800 0.329 0.000 2.402 92 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 92 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 92 G C 1.392 176.455 174.900 0.273 0.000 1.162 92 G CA 0.809 46.071 45.100 0.269 0.000 0.777 92 G HN 0.177 nan 8.290 nan 0.000 0.539 93 L N 0.609 121.956 121.223 0.208 0.000 2.240 93 L HA 0.243 4.582 4.340 -0.000 0.000 0.211 93 L C 3.115 180.099 176.870 0.191 0.000 1.106 93 L CA 1.273 56.172 54.840 0.099 0.000 0.793 93 L CB -0.083 42.007 42.059 0.052 0.000 0.927 93 L HN 0.253 nan 8.230 nan 0.000 0.446 94 A N -0.613 122.372 122.820 0.273 0.000 1.929 94 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 94 A C 1.718 179.429 177.584 0.212 0.000 1.176 94 A CA 0.770 52.976 52.037 0.281 0.000 0.628 94 A CB -1.063 18.106 19.000 0.281 0.000 0.816 94 A HN 0.482 nan 8.150 nan 0.000 0.444 95 G N -0.884 108.059 108.800 0.239 0.000 2.412 95 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.297 95 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.297 95 G C -0.176 174.825 174.900 0.168 0.000 0.965 95 G CA 0.855 46.068 45.100 0.188 0.000 1.134 95 G HN 0.945 nan 8.290 nan 0.000 0.511 96 L N -0.328 121.040 121.223 0.242 0.000 2.849 96 L HA 0.218 4.557 4.340 -0.000 0.000 0.256 96 L C -0.497 176.577 176.870 0.338 0.000 0.951 96 L CA -0.788 54.178 54.840 0.210 0.000 1.003 96 L CB 1.194 43.355 42.059 0.170 0.000 1.408 96 L HN 0.108 nan 8.230 nan 0.000 0.463 97 N N 1.058 119.861 118.700 0.172 0.000 2.251 97 N HA 0.096 4.836 4.740 -0.000 0.000 0.217 97 N C -0.099 175.477 175.510 0.109 0.000 1.124 97 N CA 0.128 53.208 53.050 0.050 0.000 0.843 97 N CB 0.972 39.291 38.487 -0.280 0.000 1.024 97 N HN 0.321 nan 8.380 nan 0.000 0.501 98 S N -0.025 115.774 115.700 0.166 0.000 2.519 98 S HA 0.591 5.061 4.470 -0.000 0.000 0.309 98 S C -1.143 173.543 174.600 0.143 0.000 1.100 98 S CA -0.444 57.829 58.200 0.122 0.000 1.059 98 S CB 0.507 63.748 63.200 0.068 0.000 1.008 98 S HN 0.170 nan 8.310 nan 0.000 0.478 99 c N 6.484 125.162 118.600 0.130 0.000 2.516 99 c HA 0.586 5.156 4.570 -0.000 0.000 0.338 99 c C -2.445 171.682 174.090 0.061 0.000 1.132 99 c CA -1.109 55.281 56.329 0.101 0.000 1.310 99 c CB 1.616 44.199 42.510 0.121 0.000 1.898 99 c HN 0.784 nan 8.230 nan 0.000 0.452 100 P HA 0.190 nan 4.420 nan 0.000 0.241 100 P C -0.397 176.912 177.300 0.015 0.000 1.780 100 P CA 0.035 63.150 63.100 0.025 0.000 1.111 100 P CB 0.223 31.935 31.700 0.020 0.000 1.852 101 V N 3.165 123.089 119.914 0.016 0.000 2.229 101 V HA 0.074 4.194 4.120 -0.000 0.000 0.245 101 V C 1.364 177.461 176.094 0.005 0.000 1.243 101 V CA -0.115 62.187 62.300 0.004 0.000 1.176 101 V CB -0.727 31.099 31.823 0.004 0.000 1.323 101 V HN 0.327 nan 8.190 nan 0.000 0.499 102 K N 1.135 121.537 120.400 0.003 0.000 2.525 102 K HA 0.077 4.397 4.320 -0.000 0.000 0.192 102 K C 0.306 176.911 176.600 0.007 0.000 1.029 102 K CA 0.145 56.436 56.287 0.006 0.000 1.029 102 K CB 0.209 32.712 32.500 0.006 0.000 0.814 102 K HN 0.594 nan 8.250 nan 0.000 0.503 103 E N 0.385 120.587 120.200 0.005 0.000 2.313 103 E HA 0.193 4.543 4.350 -0.000 0.000 0.272 103 E C 0.511 177.120 176.600 0.015 0.000 1.038 103 E CA -0.193 56.213 56.400 0.010 0.000 0.863 103 E CB 1.510 31.213 29.700 0.006 0.000 1.060 103 E HN 0.085 nan 8.360 nan 0.000 0.402 104 A N 2.983 125.815 122.820 0.020 0.000 1.920 104 A HA -0.030 4.290 4.320 -0.000 0.000 0.209 104 A C 1.068 178.669 177.584 0.028 0.000 1.229 104 A CA 0.326 52.377 52.037 0.022 0.000 0.671 104 A CB -0.281 18.732 19.000 0.021 0.000 0.886 104 A HN 0.588 nan 8.150 nan 0.000 0.461 105 N N 1.312 120.031 118.700 0.033 0.000 2.395 105 N HA 0.095 4.835 4.740 -0.000 0.000 0.246 105 N C -0.587 174.952 175.510 0.048 0.000 1.246 105 N CA 0.606 53.681 53.050 0.041 0.000 0.879 105 N CB 0.274 38.788 38.487 0.046 0.000 1.098 105 N HN 0.351 nan 8.380 nan 0.000 0.444 106 Q N 1.399 121.231 119.800 0.053 0.000 2.353 106 Q HA 0.399 4.739 4.340 -0.000 0.000 0.268 106 Q C -0.645 175.399 176.000 0.073 0.000 1.045 106 Q CA -0.733 55.105 55.803 0.058 0.000 0.811 106 Q CB 1.856 30.627 28.738 0.054 0.000 1.305 106 Q HN 0.614 nan 8.270 nan 0.000 0.447 107 S N 0.724 116.478 115.700 0.091 0.000 2.690 107 S HA 0.571 5.041 4.470 -0.000 0.000 0.285 107 S C 0.200 174.847 174.600 0.078 0.000 1.135 107 S CA -0.641 57.624 58.200 0.109 0.000 1.020 107 S CB 0.974 64.288 63.200 0.191 0.000 1.159 107 S HN 0.708 nan 8.310 nan 0.000 0.534 108 T N -0.467 114.135 114.554 0.080 0.000 2.928 108 T HA 0.427 4.777 4.350 -0.000 0.000 0.284 108 T C 1.060 175.772 174.700 0.020 0.000 1.008 108 T CA -0.759 61.373 62.100 0.053 0.000 1.057 108 T CB 0.730 69.629 68.868 0.052 0.000 1.018 108 T HN 0.324 nan 8.240 nan 0.000 0.493 109 L N 1.176 122.354 121.223 -0.075 0.000 2.021 109 L HA -0.138 4.201 4.340 -0.000 0.000 0.215 109 L C 2.669 179.511 176.870 -0.047 0.000 1.074 109 L CA 2.475 57.169 54.840 -0.242 0.000 0.760 109 L CB -0.874 40.861 42.059 -0.540 0.000 0.889 109 L HN 1.006 nan 8.230 nan 0.000 0.433 110 E N -0.905 119.287 120.200 -0.013 0.000 2.058 110 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 110 E C 1.787 178.427 176.600 0.067 0.000 0.997 110 E CA 1.701 58.116 56.400 0.026 0.000 0.801 110 E CB -0.262 29.450 29.700 0.020 0.000 0.746 110 E HN 0.582 nan 8.360 nan 0.000 0.450 111 N N -0.241 118.511 118.700 0.086 0.000 2.331 111 N HA -0.098 4.642 4.740 -0.000 0.000 0.180 111 N C 1.398 177.006 175.510 0.163 0.000 1.019 111 N CA 0.804 53.913 53.050 0.097 0.000 0.881 111 N CB -0.404 38.136 38.487 0.088 0.000 0.972 111 N HN 0.282 nan 8.380 nan 0.000 0.435 112 F N 1.007 120.973 119.950 0.026 0.000 2.206 112 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 112 F C 1.783 177.621 175.800 0.064 0.000 1.090 112 F CA 0.818 58.865 58.000 0.078 0.000 1.323 112 F CB -0.186 38.841 39.000 0.045 0.000 1.028 112 F HN -0.080 nan 8.300 nan 0.000 0.492 113 L N 0.368 121.780 121.223 0.315 0.000 2.093 113 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 113 L C 2.658 179.521 176.870 -0.011 0.000 1.085 113 L CA 1.558 56.481 54.840 0.138 0.000 0.755 113 L CB -0.873 41.247 42.059 0.101 0.000 0.904 113 L HN 0.261 nan 8.230 nan 0.000 0.435 114 E N 1.101 121.297 120.200 -0.008 0.000 2.031 114 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 114 E C 2.273 178.803 176.600 -0.117 0.000 0.994 114 E CA 1.528 57.896 56.400 -0.053 0.000 0.800 114 E CB 0.015 29.698 29.700 -0.029 0.000 0.752 114 E HN 0.282 nan 8.360 nan 0.000 0.447 115 R N 0.326 120.738 120.500 -0.147 0.000 2.096 115 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 115 R C 2.684 178.722 176.300 -0.437 0.000 1.127 115 R CA 1.022 56.950 56.100 -0.285 0.000 0.968 115 R CB -0.380 29.747 30.300 -0.289 0.000 0.861 115 R HN 0.267 nan 8.270 nan 0.000 0.440 116 L N 0.360 121.354 121.223 -0.382 0.000 2.056 116 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 116 L C 2.378 179.113 176.870 -0.225 0.000 1.078 116 L CA 1.598 56.240 54.840 -0.329 0.000 0.749 116 L CB -0.311 41.608 42.059 -0.234 0.000 0.901 116 L HN 0.254 nan 8.230 nan 0.000 0.433 117 K N -1.038 119.258 120.400 -0.174 0.000 2.147 117 K HA -0.175 4.144 4.320 -0.000 0.000 0.205 117 K C 1.844 178.358 176.600 -0.143 0.000 1.049 117 K CA 1.797 58.000 56.287 -0.140 0.000 0.936 117 K CB 0.059 32.491 32.500 -0.113 0.000 0.722 117 K HN 0.219 nan 8.250 nan 0.000 0.446 118 T N 1.175 115.630 114.554 -0.165 0.000 2.698 118 T HA -0.020 4.330 4.350 -0.000 0.000 0.260 118 T C 1.771 176.380 174.700 -0.152 0.000 1.044 118 T CA 1.272 63.282 62.100 -0.151 0.000 1.149 118 T CB -0.118 68.655 68.868 -0.159 0.000 0.864 118 T HN 0.155 nan 8.240 nan 0.000 0.419 119 I N 1.142 121.581 120.570 -0.219 0.000 2.185 119 I HA -0.247 3.923 4.170 -0.000 0.000 0.246 119 I C 2.500 178.566 176.117 -0.084 0.000 1.088 119 I CA 1.180 62.368 61.300 -0.186 0.000 1.347 119 I CB -0.290 37.526 38.000 -0.306 0.000 1.041 119 I HN 0.264 nan 8.210 nan 0.000 0.415 120 M N -0.493 119.050 119.600 -0.094 0.000 2.117 120 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 120 M C 2.296 178.594 176.300 -0.004 0.000 1.065 120 M CA 1.580 56.852 55.300 -0.048 0.000 1.114 120 M CB -1.245 31.299 32.600 -0.094 0.000 1.361 120 M HN 0.168 nan 8.290 nan 0.000 0.408 121 R N 0.440 120.912 120.500 -0.047 0.000 2.115 121 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 121 R C 1.996 178.310 176.300 0.024 0.000 1.111 121 R CA 1.330 57.405 56.100 -0.042 0.000 0.976 121 R CB -0.430 29.806 30.300 -0.106 0.000 0.870 121 R HN 0.476 nan 8.270 nan 0.000 0.445 122 E N 0.846 121.046 120.200 0.000 0.000 2.072 122 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 122 E C 1.824 178.453 176.600 0.048 0.000 0.985 122 E CA 1.340 57.747 56.400 0.012 0.000 0.801 122 E CB -0.128 29.558 29.700 -0.023 0.000 0.750 122 E HN -0.102 nan 8.360 nan 0.000 0.452 123 K N -0.496 119.939 120.400 0.058 0.000 2.147 123 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 123 K C 1.966 178.627 176.600 0.102 0.000 1.049 123 K CA 1.258 57.592 56.287 0.078 0.000 0.936 123 K CB -0.389 32.176 32.500 0.108 0.000 0.722 123 K HN 0.337 nan 8.250 nan 0.000 0.446 124 Y N 0.834 121.127 120.300 -0.012 0.000 2.184 124 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 124 Y C 2.654 178.546 175.900 -0.013 0.000 1.129 124 Y CA 1.700 59.792 58.100 -0.013 0.000 1.144 124 Y CB -0.560 37.885 38.460 -0.025 0.000 0.995 124 Y HN -0.003 nan 8.280 nan 0.000 0.513 125 S N 0.265 116.134 115.700 0.281 0.000 2.368 125 S HA -0.270 4.200 4.470 -0.000 0.000 0.226 125 S C 1.925 176.557 174.600 0.054 0.000 1.044 125 S CA 2.032 60.333 58.200 0.169 0.000 1.062 125 S CB -0.339 62.919 63.200 0.096 0.000 0.931 125 S HN 0.522 nan 8.310 nan 0.000 0.440 126 K N -0.327 120.090 120.400 0.028 0.000 2.442 126 K HA -0.038 4.282 4.320 -0.000 0.000 0.198 126 K C 2.019 178.597 176.600 -0.036 0.000 1.044 126 K CA 0.938 57.223 56.287 -0.003 0.000 0.948 126 K CB -0.272 32.227 32.500 -0.000 0.000 0.762 126 K HN 0.423 nan 8.250 nan 0.000 0.472 127 c N -0.181 118.370 118.600 -0.082 0.000 2.512 127 c HA 0.033 4.603 4.570 -0.000 0.000 0.276 127 c C 2.642 176.642 174.090 -0.151 0.000 1.368 127 c CA 0.788 57.032 56.329 -0.141 0.000 1.755 127 c CB -0.253 42.114 42.510 -0.239 0.000 2.008 127 c HN 0.564 nan 8.230 nan 0.000 0.511 128 S N 0.090 115.706 115.700 -0.140 0.000 2.731 128 S HA 0.080 4.549 4.470 -0.000 0.000 0.244 128 S C 0.911 175.495 174.600 -0.027 0.000 1.084 128 S CA 0.424 58.570 58.200 -0.090 0.000 0.877 128 S CB -0.661 62.484 63.200 -0.092 0.000 0.798 128 S HN 0.553 nan 8.310 nan 0.000 0.496 129 S N 0.000 115.699 115.700 -0.001 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.206 58.200 0.011 0.000 1.107 129 S CB 0.000 63.217 63.200 0.028 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517