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 2b90_1_A DATA FIRST_RESID 1 DATA SEQUENCE HKcDITLQEI IKDLNSLTEQ KTLcTELTVT DIFAASKNTT EKETFcRAAT DATA SEQUENCE VLRQFYSHHE KDTRcLGATA QQFHRHKQLI RFLKALDRNL 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 0.000 175.350 175.328 0.037 0.000 0.993 1 H CA 0.000 56.065 56.048 0.028 0.000 1.023 1 H CB 0.000 29.782 29.762 0.034 0.000 1.292 2 K N 0.924 121.432 120.400 0.181 0.000 2.074 2 K HA -0.010 4.310 4.320 -0.001 0.000 0.209 2 K C 1.370 178.010 176.600 0.067 0.000 1.048 2 K CA 1.778 58.141 56.287 0.128 0.000 0.926 2 K CB -0.045 32.511 32.500 0.092 0.000 0.713 2 K HN 0.185 nan 8.250 nan 0.000 0.444 3 c N 1.245 119.857 118.600 0.021 0.000 2.470 3 c HA 0.234 4.803 4.570 -0.001 0.000 0.311 3 c C 0.134 174.185 174.090 -0.065 0.000 1.387 3 c CA -1.495 54.810 56.329 -0.039 0.000 1.783 3 c CB -1.578 40.896 42.510 -0.059 0.000 2.416 3 c HN 0.388 nan 8.230 nan 0.000 0.558 4 D N 0.614 120.986 120.400 -0.047 0.000 2.362 4 D HA 0.189 4.828 4.640 -0.001 0.000 0.242 4 D C 1.356 177.621 176.300 -0.058 0.000 1.132 4 D CA -0.315 53.646 54.000 -0.065 0.000 0.907 4 D CB 0.740 41.478 40.800 -0.102 0.000 1.195 4 D HN 0.353 nan 8.370 nan 0.000 0.429 5 I N -0.304 120.238 120.570 -0.046 0.000 2.756 5 I HA -0.079 4.090 4.170 -0.001 0.000 0.262 5 I C 1.741 177.856 176.117 -0.004 0.000 1.225 5 I CA 0.620 61.911 61.300 -0.015 0.000 1.472 5 I CB -1.059 36.939 38.000 -0.002 0.000 1.094 5 I HN 0.292 nan 8.210 nan 0.000 0.454 6 T N 2.063 116.598 114.554 -0.032 0.000 2.714 6 T HA -0.197 4.153 4.350 -0.001 0.000 0.268 6 T C 1.848 176.527 174.700 -0.035 0.000 1.036 6 T CA 2.082 64.158 62.100 -0.040 0.000 1.148 6 T CB -0.517 68.311 68.868 -0.067 0.000 0.856 6 T HN 0.432 nan 8.240 nan 0.000 0.462 7 L N 0.577 121.791 121.223 -0.015 0.000 2.042 7 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 7 L C 2.861 179.787 176.870 0.094 0.000 1.076 7 L CA 1.559 56.414 54.840 0.026 0.000 0.749 7 L CB -0.615 41.492 42.059 0.079 0.000 0.893 7 L HN 0.288 nan 8.230 nan 0.000 0.432 8 Q N 0.315 120.197 119.800 0.136 0.000 2.079 8 Q HA -0.187 4.153 4.340 -0.001 0.000 0.200 8 Q C 2.033 178.061 176.000 0.047 0.000 0.974 8 Q CA 1.450 57.336 55.803 0.138 0.000 0.840 8 Q CB -0.040 28.808 28.738 0.182 0.000 0.898 8 Q HN 0.317 nan 8.270 nan 0.000 0.430 9 E N 0.188 120.406 120.200 0.030 0.000 2.118 9 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 9 E C 2.103 178.707 176.600 0.007 0.000 0.992 9 E CA 1.235 57.645 56.400 0.016 0.000 0.804 9 E CB -0.231 29.471 29.700 0.004 0.000 0.741 9 E HN 0.505 nan 8.360 nan 0.000 0.458 10 I N 0.760 121.319 120.570 -0.020 0.000 2.202 10 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 10 I C 2.472 178.570 176.117 -0.031 0.000 1.091 10 I CA 0.848 62.123 61.300 -0.042 0.000 1.368 10 I CB -0.211 37.724 38.000 -0.109 0.000 1.058 10 I HN 0.028 nan 8.210 nan 0.000 0.410 11 I N 0.641 121.192 120.570 -0.032 0.000 2.208 11 I HA -0.337 3.832 4.170 -0.001 0.000 0.245 11 I C 2.701 178.787 176.117 -0.052 0.000 1.097 11 I CA 1.306 62.573 61.300 -0.056 0.000 1.363 11 I CB -0.482 37.465 38.000 -0.087 0.000 1.051 11 I HN 0.241 nan 8.210 nan 0.000 0.413 12 K N 1.106 121.492 120.400 -0.024 0.000 2.009 12 K HA -0.255 4.065 4.320 -0.001 0.000 0.210 12 K C 1.584 178.193 176.600 0.015 0.000 1.049 12 K CA 2.179 58.463 56.287 -0.004 0.000 0.929 12 K CB -0.345 32.173 32.500 0.030 0.000 0.714 12 K HN 0.264 nan 8.250 nan 0.000 0.440 13 D N 1.042 121.485 120.400 0.071 0.000 2.149 13 D HA -0.162 4.477 4.640 -0.001 0.000 0.198 13 D C 2.138 178.425 176.300 -0.022 0.000 0.990 13 D CA 0.999 55.087 54.000 0.147 0.000 0.839 13 D CB -0.174 40.737 40.800 0.184 0.000 0.948 13 D HN 0.262 nan 8.370 nan 0.000 0.460 14 L N 0.677 121.876 121.223 -0.040 0.000 2.109 14 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 14 L C 2.126 178.926 176.870 -0.117 0.000 1.086 14 L CA 0.629 55.427 54.840 -0.071 0.000 0.760 14 L CB -0.291 41.731 42.059 -0.063 0.000 0.910 14 L HN -0.054 nan 8.230 nan 0.000 0.437 15 N N -0.311 118.318 118.700 -0.119 0.000 2.104 15 N HA -0.149 4.590 4.740 -0.001 0.000 0.190 15 N C 2.009 177.401 175.510 -0.196 0.000 1.024 15 N CA 1.671 54.640 53.050 -0.134 0.000 0.853 15 N CB -0.221 38.199 38.487 -0.110 0.000 1.008 15 N HN 0.214 nan 8.380 nan 0.000 0.424 16 S N 1.148 116.662 115.700 -0.310 0.000 2.355 16 S HA 0.033 4.503 4.470 -0.001 0.000 0.222 16 S C 2.205 176.514 174.600 -0.484 0.000 1.031 16 S CA 0.517 58.401 58.200 -0.525 0.000 0.993 16 S CB -0.357 62.148 63.200 -1.160 0.000 0.859 16 S HN 0.217 nan 8.310 nan 0.000 0.453 17 L N 1.512 122.478 121.223 -0.428 0.000 2.043 17 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 17 L C 2.808 179.584 176.870 -0.157 0.000 1.075 17 L CA 1.684 56.377 54.840 -0.245 0.000 0.752 17 L CB -1.161 40.823 42.059 -0.125 0.000 0.891 17 L HN 0.498 nan 8.230 nan 0.000 0.432 18 T N -3.486 110.987 114.554 -0.136 0.000 3.113 18 T HA -0.079 4.271 4.350 -0.001 0.000 0.256 18 T C 1.253 175.899 174.700 -0.089 0.000 1.131 18 T CA 0.629 62.673 62.100 -0.094 0.000 1.074 18 T CB -0.210 68.610 68.868 -0.081 0.000 0.944 18 T HN 0.615 nan 8.240 nan 0.000 0.516 19 E N 0.792 120.923 120.200 -0.114 0.000 2.476 19 E HA 0.123 4.472 4.350 -0.001 0.000 0.196 19 E C 0.645 177.196 176.600 -0.081 0.000 1.029 19 E CA -0.540 55.805 56.400 -0.092 0.000 0.896 19 E CB 0.094 29.732 29.700 -0.104 0.000 1.012 19 E HN 0.615 nan 8.360 nan 0.000 0.475 20 Q N 1.508 121.255 119.800 -0.089 0.000 2.327 20 Q HA 0.313 4.653 4.340 -0.001 0.000 0.270 20 Q C -1.434 174.546 176.000 -0.033 0.000 1.022 20 Q CA -0.759 55.003 55.803 -0.068 0.000 0.773 20 Q CB 1.552 30.222 28.738 -0.113 0.000 1.251 20 Q HN -0.036 nan 8.270 nan 0.000 0.457 21 K N 1.971 122.366 120.400 -0.007 0.000 2.156 21 K HA 0.604 4.923 4.320 -0.001 0.000 0.254 21 K C -0.724 175.899 176.600 0.039 0.000 0.950 21 K CA -0.345 55.950 56.287 0.013 0.000 0.849 21 K CB 1.676 34.183 32.500 0.012 0.000 1.100 21 K HN 0.855 nan 8.250 nan 0.000 0.434 22 T N -1.305 113.283 114.554 0.057 0.000 2.716 22 T HA 0.305 4.654 4.350 -0.001 0.000 0.286 22 T C 1.068 175.817 174.700 0.081 0.000 1.052 22 T CA -0.879 61.275 62.100 0.089 0.000 1.024 22 T CB 0.369 69.319 68.868 0.136 0.000 1.349 22 T HN 0.427 nan 8.240 nan 0.000 0.525 23 L N -0.427 120.850 121.223 0.090 0.000 2.362 23 L HA 0.121 4.460 4.340 -0.001 0.000 0.219 23 L C 2.334 179.239 176.870 0.058 0.000 1.134 23 L CA 0.640 55.517 54.840 0.061 0.000 0.807 23 L CB -0.292 41.795 42.059 0.046 0.000 0.927 23 L HN 0.778 nan 8.230 nan 0.000 0.447 24 c N -1.075 117.584 118.600 0.099 0.000 3.065 24 c HA 0.054 4.623 4.570 -0.001 0.000 0.285 24 c C 2.670 176.867 174.090 0.178 0.000 1.257 24 c CA 0.707 57.106 56.329 0.116 0.000 1.691 24 c CB -0.531 42.116 42.510 0.229 0.000 2.089 24 c HN 0.605 nan 8.230 nan 0.000 0.630 25 T N -1.866 112.758 114.554 0.117 0.000 3.085 25 T HA -0.002 4.347 4.350 -0.001 0.000 0.263 25 T C 1.247 175.978 174.700 0.051 0.000 1.127 25 T CA 1.010 63.149 62.100 0.065 0.000 1.103 25 T CB -0.239 68.643 68.868 0.024 0.000 0.921 25 T HN 0.433 nan 8.240 nan 0.000 0.510 26 E N 0.895 121.133 120.200 0.064 0.000 2.442 26 E HA 0.257 4.606 4.350 -0.001 0.000 0.195 26 E C 0.832 177.481 176.600 0.081 0.000 1.030 26 E CA -0.079 56.356 56.400 0.058 0.000 0.869 26 E CB -0.058 29.667 29.700 0.042 0.000 0.857 26 E HN 0.577 nan 8.360 nan 0.000 0.505 27 L N 1.637 122.928 121.223 0.113 0.000 2.482 27 L HA 0.028 4.367 4.340 -0.001 0.000 0.273 27 L C 1.098 178.125 176.870 0.260 0.000 1.228 27 L CA 0.230 55.151 54.840 0.135 0.000 0.827 27 L CB 0.099 42.130 42.059 -0.045 0.000 1.099 27 L HN 0.019 nan 8.230 nan 0.000 0.494 28 T N -0.764 113.936 114.554 0.243 0.000 2.943 28 T HA 0.671 5.021 4.350 -0.001 0.000 0.284 28 T C -0.338 174.502 174.700 0.232 0.000 1.015 28 T CA -0.773 61.443 62.100 0.193 0.000 1.042 28 T CB 1.874 70.813 68.868 0.119 0.000 1.055 28 T HN 0.459 nan 8.240 nan 0.000 0.500 29 V N -1.317 118.645 119.914 0.080 0.000 3.001 29 V HA 0.696 4.816 4.120 -0.001 0.000 0.314 29 V C 0.149 176.217 176.094 -0.045 0.000 1.099 29 V CA -1.097 61.183 62.300 -0.033 0.000 0.989 29 V CB 1.276 32.866 31.823 -0.389 0.000 1.040 29 V HN 1.021 nan 8.190 nan 0.000 0.434 30 T N 2.153 116.672 114.554 -0.059 0.000 2.902 30 T HA 0.090 4.439 4.350 -0.001 0.000 0.301 30 T C -0.043 174.651 174.700 -0.010 0.000 1.012 30 T CA 0.720 62.806 62.100 -0.025 0.000 1.151 30 T CB 0.050 68.903 68.868 -0.025 0.000 0.946 30 T HN 0.980 nan 8.240 nan 0.000 0.542 31 D N 3.215 123.648 120.400 0.056 0.000 2.517 31 D HA 0.093 4.733 4.640 -0.001 0.000 0.220 31 D C 1.545 177.864 176.300 0.032 0.000 1.158 31 D CA -0.758 53.320 54.000 0.130 0.000 0.992 31 D CB -0.340 40.552 40.800 0.153 0.000 1.058 31 D HN 0.612 nan 8.370 nan 0.000 0.516 32 I N -0.815 119.708 120.570 -0.077 0.000 2.657 32 I HA -0.134 4.035 4.170 -0.001 0.000 0.261 32 I C 0.702 176.629 176.117 -0.317 0.000 1.212 32 I CA 1.107 62.263 61.300 -0.240 0.000 1.453 32 I CB -0.474 37.323 38.000 -0.339 0.000 1.092 32 I HN 0.056 nan 8.210 nan 0.000 0.452 33 F N 1.198 121.198 119.950 0.083 0.000 2.664 33 F HA 0.442 4.969 4.527 -0.001 0.000 0.301 33 F C 2.150 177.966 175.800 0.026 0.000 1.126 33 F CA 0.146 58.158 58.000 0.020 0.000 1.373 33 F CB -0.086 38.894 39.000 -0.033 0.000 1.042 33 F HN 0.107 nan 8.300 nan 0.000 0.535 34 A N 0.221 123.123 122.820 0.136 0.000 2.308 34 A HA 0.583 4.903 4.320 -0.001 0.000 0.217 34 A C 1.475 179.099 177.584 0.067 0.000 1.216 34 A CA 0.201 52.298 52.037 0.100 0.000 0.864 34 A CB -0.485 18.563 19.000 0.080 0.000 0.902 34 A HN 0.195 nan 8.150 nan 0.000 0.499 35 A N -0.444 122.411 122.820 0.058 0.000 2.429 35 A HA 0.373 4.692 4.320 -0.001 0.000 0.242 35 A C 1.043 178.653 177.584 0.044 0.000 1.088 35 A CA 0.415 52.475 52.037 0.039 0.000 0.784 35 A CB 0.019 19.032 19.000 0.022 0.000 1.038 35 A HN 0.261 nan 8.150 nan 0.000 0.501 36 S N -0.102 115.616 115.700 0.030 0.000 2.763 36 S HA 0.199 4.668 4.470 -0.001 0.000 0.237 36 S C 0.408 175.021 174.600 0.022 0.000 0.966 36 S CA 0.399 58.614 58.200 0.025 0.000 1.017 36 S CB -0.847 62.364 63.200 0.017 0.000 0.780 36 S HN 0.661 nan 8.310 nan 0.000 0.476 37 K N 0.953 121.369 120.400 0.028 0.000 3.291 37 K HA -0.146 4.174 4.320 -0.001 0.000 0.290 37 K C -0.267 176.337 176.600 0.006 0.000 1.235 37 K CA 0.849 57.149 56.287 0.022 0.000 0.848 37 K CB -1.749 30.761 32.500 0.017 0.000 1.295 37 K HN 0.556 nan 8.250 nan 0.000 0.497 38 N N -0.181 118.521 118.700 0.004 0.000 2.466 38 N HA 0.024 4.764 4.740 -0.001 0.000 0.251 38 N C -0.823 174.681 175.510 -0.010 0.000 1.164 38 N CA 0.325 53.374 53.050 -0.003 0.000 0.888 38 N CB 0.468 38.956 38.487 0.000 0.000 1.177 38 N HN 0.231 nan 8.380 nan 0.000 0.498 39 T N -3.671 110.872 114.554 -0.019 0.000 2.933 39 T HA 0.458 4.808 4.350 -0.001 0.000 0.305 39 T C 0.062 174.730 174.700 -0.054 0.000 1.092 39 T CA -0.901 61.179 62.100 -0.033 0.000 1.008 39 T CB 1.207 70.054 68.868 -0.036 0.000 1.102 39 T HN 0.236 nan 8.240 nan 0.000 0.469 40 T N -0.412 114.106 114.554 -0.060 0.000 2.791 40 T HA 0.177 4.526 4.350 -0.001 0.000 0.323 40 T C 1.152 175.756 174.700 -0.160 0.000 1.082 40 T CA -0.223 61.826 62.100 -0.086 0.000 1.084 40 T CB 0.467 69.296 68.868 -0.064 0.000 0.992 40 T HN 0.781 nan 8.240 nan 0.000 0.547 41 E N 0.502 120.572 120.200 -0.217 0.000 2.118 41 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 41 E C 2.100 178.333 176.600 -0.611 0.000 0.992 41 E CA 1.256 57.385 56.400 -0.451 0.000 0.804 41 E CB -0.027 29.448 29.700 -0.376 0.000 0.741 41 E HN 0.665 nan 8.360 nan 0.000 0.458 42 K N 0.191 120.427 120.400 -0.273 0.000 2.103 42 K HA -0.130 4.189 4.320 -0.001 0.000 0.204 42 K C 2.050 178.606 176.600 -0.073 0.000 1.052 42 K CA 0.978 57.193 56.287 -0.120 0.000 0.945 42 K CB 0.014 32.522 32.500 0.012 0.000 0.722 42 K HN 0.051 nan 8.250 nan 0.000 0.443 43 E N 0.027 120.176 120.200 -0.085 0.000 2.077 43 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 43 E C 1.687 178.248 176.600 -0.065 0.000 0.989 43 E CA 1.606 57.980 56.400 -0.044 0.000 0.800 43 E CB 0.141 29.816 29.700 -0.041 0.000 0.746 43 E HN 0.210 nan 8.360 nan 0.000 0.452 44 T N 0.489 114.954 114.554 -0.149 0.000 2.652 44 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 44 T C 1.396 176.115 174.700 0.032 0.000 1.039 44 T CA 1.371 63.404 62.100 -0.112 0.000 1.153 44 T CB -0.371 68.376 68.868 -0.201 0.000 0.863 44 T HN 0.126 nan 8.240 nan 0.000 0.428 45 F N 0.958 120.893 119.950 -0.026 0.000 2.126 45 F HA -0.075 4.451 4.527 -0.001 0.000 0.299 45 F C 2.923 178.605 175.800 -0.196 0.000 1.096 45 F CA -0.312 57.642 58.000 -0.077 0.000 1.255 45 F CB -1.758 37.218 39.000 -0.039 0.000 0.997 45 F HN 0.283 nan 8.300 nan 0.000 0.479 46 c N 1.019 119.641 118.600 0.037 0.000 2.413 46 c HA -0.175 4.394 4.570 -0.001 0.000 0.277 46 c C 2.963 176.947 174.090 -0.177 0.000 1.265 46 c CA 1.050 57.314 56.329 -0.109 0.000 1.752 46 c CB -1.107 41.471 42.510 0.114 0.000 1.998 46 c HN 0.431 nan 8.230 nan 0.000 0.489 47 R N 0.575 121.036 120.500 -0.064 0.000 2.066 47 R HA -0.008 4.331 4.340 -0.001 0.000 0.232 47 R C 2.552 178.813 176.300 -0.065 0.000 1.131 47 R CA 1.641 57.709 56.100 -0.054 0.000 0.955 47 R CB -0.502 29.764 30.300 -0.056 0.000 0.851 47 R HN 0.607 nan 8.270 nan 0.000 0.432 48 A N 0.983 123.787 122.820 -0.027 0.000 1.898 48 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 48 A C 2.319 179.866 177.584 -0.062 0.000 1.181 48 A CA 1.625 53.720 52.037 0.096 0.000 0.620 48 A CB -0.697 18.402 19.000 0.166 0.000 0.819 48 A HN 0.395 nan 8.150 nan 0.000 0.442 49 A N -1.104 121.513 122.820 -0.339 0.000 1.972 49 A HA -0.046 4.273 4.320 -0.001 0.000 0.219 49 A C 2.260 179.592 177.584 -0.420 0.000 1.169 49 A CA 2.186 53.815 52.037 -0.680 0.000 0.635 49 A CB -1.071 16.887 19.000 -1.737 0.000 0.810 49 A HN 0.429 nan 8.150 nan 0.000 0.446 50 T N -0.069 114.324 114.554 -0.269 0.000 2.701 50 T HA -0.121 4.229 4.350 -0.001 0.000 0.263 50 T C 2.045 176.726 174.700 -0.032 0.000 1.040 50 T CA 2.059 64.177 62.100 0.030 0.000 1.147 50 T CB -0.688 68.223 68.868 0.072 0.000 0.865 50 T HN 0.608 nan 8.240 nan 0.000 0.426 51 V N 0.513 120.373 119.914 -0.091 0.000 2.427 51 V HA -0.011 4.109 4.120 -0.001 0.000 0.248 51 V C 2.295 178.295 176.094 -0.158 0.000 1.051 51 V CA 1.364 63.574 62.300 -0.150 0.000 1.048 51 V CB -1.228 30.437 31.823 -0.264 0.000 0.666 51 V HN 0.410 nan 8.190 nan 0.000 0.456 52 L N -0.115 121.032 121.223 -0.127 0.000 2.093 52 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 52 L C 2.964 179.808 176.870 -0.044 0.000 1.085 52 L CA 2.123 56.947 54.840 -0.027 0.000 0.755 52 L CB -0.667 41.434 42.059 0.069 0.000 0.904 52 L HN 0.277 nan 8.230 nan 0.000 0.435 53 R N 0.172 120.585 120.500 -0.144 0.000 2.081 53 R HA -0.199 4.140 4.340 -0.001 0.000 0.235 53 R C 2.365 178.277 176.300 -0.646 0.000 1.131 53 R CA 1.555 57.332 56.100 -0.537 0.000 0.960 53 R CB -0.087 30.171 30.300 -0.070 0.000 0.856 53 R HN 0.402 nan 8.270 nan 0.000 0.436 54 Q N -0.743 118.836 119.800 -0.367 0.000 2.061 54 Q HA -0.215 4.124 4.340 -0.001 0.000 0.204 54 Q C 1.901 177.596 176.000 -0.508 0.000 0.984 54 Q CA 1.942 57.446 55.803 -0.499 0.000 0.846 54 Q CB -0.295 28.282 28.738 -0.269 0.000 0.902 54 Q HN 0.304 nan 8.270 nan 0.000 0.421 55 F N 1.014 120.783 119.950 -0.300 0.000 2.026 55 F HA -0.324 4.202 4.527 -0.001 0.000 0.296 55 F C 2.363 178.149 175.800 -0.023 0.000 1.133 55 F CA 1.996 59.949 58.000 -0.079 0.000 1.188 55 F CB -0.674 38.343 39.000 0.028 0.000 0.968 55 F HN 0.220 nan 8.300 nan 0.000 0.476 56 Y N -0.430 120.054 120.300 0.306 0.000 2.274 56 Y HA -0.079 4.471 4.550 -0.001 0.000 0.290 56 Y C 2.247 178.161 175.900 0.023 0.000 1.145 56 Y CA 1.100 59.316 58.100 0.194 0.000 1.203 56 Y CB -1.845 36.725 38.460 0.183 0.000 0.984 56 Y HN 0.025 nan 8.280 nan 0.000 0.533 57 S N 0.026 115.556 115.700 -0.284 0.000 2.368 57 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 57 S C 1.670 176.207 174.600 -0.105 0.000 1.030 57 S CA 1.716 59.807 58.200 -0.183 0.000 0.999 57 S CB -0.580 62.373 63.200 -0.411 0.000 0.844 57 S HN 0.784 nan 8.310 nan 0.000 0.459 58 H N -1.048 117.848 119.070 -0.289 0.000 2.436 58 H HA 0.096 4.651 4.556 -0.001 0.000 0.294 58 H C 1.400 176.432 175.328 -0.494 0.000 1.048 58 H CA 0.977 56.752 56.048 -0.455 0.000 1.353 58 H CB 0.204 29.538 29.762 -0.713 0.000 1.414 58 H HN 0.380 nan 8.280 nan 0.000 0.536 59 H N -0.510 118.526 119.070 -0.056 0.000 2.652 59 H HA 0.036 4.591 4.556 -0.001 0.000 0.274 59 H C 1.646 177.076 175.328 0.171 0.000 1.021 59 H CA 0.165 56.179 56.048 -0.057 0.000 1.187 59 H CB 0.591 30.145 29.762 -0.347 0.000 1.505 59 H HN 0.510 nan 8.280 nan 0.000 0.530 60 E N 1.865 122.225 120.200 0.267 0.000 2.110 60 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 60 E C 0.825 177.658 176.600 0.388 0.000 0.988 60 E CA 1.134 57.733 56.400 0.332 0.000 0.804 60 E CB 0.255 30.095 29.700 0.233 0.000 0.745 60 E HN 0.138 nan 8.360 nan 0.000 0.458 61 K N 0.606 121.138 120.400 0.220 0.000 2.618 61 K HA 0.081 4.401 4.320 -0.001 0.000 0.207 61 K C -0.915 175.732 176.600 0.080 0.000 1.058 61 K CA -0.267 56.109 56.287 0.147 0.000 1.086 61 K CB 0.727 33.292 32.500 0.107 0.000 0.827 61 K HN 0.019 nan 8.250 nan 0.000 0.481 62 D N 0.316 120.772 120.400 0.093 0.000 2.295 62 D HA 0.022 4.661 4.640 -0.001 0.000 0.248 62 D C 0.740 177.034 176.300 -0.010 0.000 1.154 62 D CA 0.337 54.376 54.000 0.064 0.000 0.857 62 D CB 1.706 42.609 40.800 0.172 0.000 1.117 62 D HN -0.066 nan 8.370 nan 0.000 0.468 63 T N 3.659 118.201 114.554 -0.019 0.000 2.849 63 T HA -0.158 4.191 4.350 -0.001 0.000 0.270 63 T C 1.704 176.372 174.700 -0.053 0.000 1.066 63 T CA 1.219 63.291 62.100 -0.046 0.000 1.130 63 T CB 0.076 68.925 68.868 -0.032 0.000 0.864 63 T HN 0.444 nan 8.240 nan 0.000 0.481 64 R N -0.443 120.037 120.500 -0.034 0.000 2.189 64 R HA 0.073 4.412 4.340 -0.001 0.000 0.218 64 R C 2.200 178.471 176.300 -0.048 0.000 1.074 64 R CA 0.935 57.015 56.100 -0.034 0.000 0.991 64 R CB -0.182 30.103 30.300 -0.025 0.000 0.883 64 R HN 0.404 nan 8.270 nan 0.000 0.457 65 c N -0.576 117.974 118.600 -0.083 0.000 2.935 65 c HA 0.233 4.802 4.570 -0.001 0.000 0.308 65 c C 1.996 175.880 174.090 -0.343 0.000 1.263 65 c CA -0.432 55.831 56.329 -0.110 0.000 1.738 65 c CB -0.200 42.307 42.510 -0.004 0.000 2.237 65 c HN 0.311 nan 8.230 nan 0.000 0.600 66 L N 1.567 122.558 121.223 -0.388 0.000 2.131 66 L HA 0.191 4.530 4.340 -0.001 0.000 0.210 66 L C 1.407 178.207 176.870 -0.118 0.000 1.092 66 L CA 2.344 56.941 54.840 -0.404 0.000 0.759 66 L CB -1.755 40.153 42.059 -0.253 0.000 0.903 66 L HN 0.588 nan 8.230 nan 0.000 0.435 67 G N -3.087 105.664 108.800 -0.082 0.000 2.784 67 G HA2 0.094 4.053 3.960 -0.001 0.000 0.686 67 G HA3 0.094 4.053 3.960 -0.001 0.000 0.686 67 G C 0.475 175.352 174.900 -0.039 0.000 1.156 67 G CA -0.049 45.054 45.100 0.006 0.000 0.757 67 G HN 0.403 nan 8.290 nan 0.000 0.642 68 A N 0.762 123.579 122.820 -0.005 0.000 1.924 68 A HA 0.585 4.904 4.320 -0.001 0.000 0.211 68 A C 1.856 179.448 177.584 0.013 0.000 1.198 68 A CA 2.364 54.392 52.037 -0.015 0.000 0.657 68 A CB -0.438 18.558 19.000 -0.006 0.000 0.852 68 A HN 2.391 nan 8.150 nan 0.000 0.454 69 T N -3.899 110.686 114.554 0.053 0.000 2.881 69 T HA 0.615 4.964 4.350 -0.001 0.000 0.278 69 T C 1.220 175.996 174.700 0.127 0.000 0.982 69 T CA -0.061 62.081 62.100 0.070 0.000 0.989 69 T CB 1.501 70.409 68.868 0.066 0.000 1.058 69 T HN 0.534 nan 8.240 nan 0.000 0.529 70 A N 0.090 122.985 122.820 0.125 0.000 1.908 70 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 70 A C 2.392 180.094 177.584 0.197 0.000 1.181 70 A CA 2.047 54.189 52.037 0.174 0.000 0.627 70 A CB -1.205 17.858 19.000 0.105 0.000 0.818 70 A HN 0.975 nan 8.150 nan 0.000 0.445 71 Q N -0.833 119.053 119.800 0.142 0.000 2.079 71 Q HA -0.226 4.114 4.340 -0.001 0.000 0.200 71 Q C 2.238 178.359 176.000 0.201 0.000 0.974 71 Q CA 1.642 57.537 55.803 0.154 0.000 0.840 71 Q CB -0.148 28.649 28.738 0.098 0.000 0.898 71 Q HN 0.804 nan 8.270 nan 0.000 0.430 72 Q N -0.605 119.303 119.800 0.180 0.000 2.084 72 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 72 Q C 1.879 178.048 176.000 0.283 0.000 0.978 72 Q CA 1.408 57.322 55.803 0.186 0.000 0.844 72 Q CB -0.186 28.632 28.738 0.134 0.000 0.898 72 Q HN 0.350 nan 8.270 nan 0.000 0.426 73 F N 0.762 120.784 119.950 0.120 0.000 2.134 73 F HA -0.210 4.316 4.527 -0.002 0.000 0.299 73 F C 2.220 178.138 175.800 0.197 0.000 1.097 73 F CA 1.924 60.011 58.000 0.145 0.000 1.264 73 F CB -0.713 38.352 39.000 0.108 0.000 1.001 73 F HN 0.168 nan 8.300 nan 0.000 0.479 74 H N 0.228 119.328 119.070 0.051 0.000 2.319 74 H HA -0.126 4.429 4.556 -0.001 0.000 0.299 74 H C 2.458 177.786 175.328 0.001 0.000 1.092 74 H CA 2.457 58.467 56.048 -0.064 0.000 1.302 74 H CB -0.205 29.553 29.762 -0.006 0.000 1.373 74 H HN 0.192 nan 8.280 nan 0.000 0.497 75 R N -1.368 119.155 120.500 0.039 0.000 2.092 75 R HA -0.136 4.204 4.340 -0.001 0.000 0.231 75 R C 2.303 178.616 176.300 0.022 0.000 1.119 75 R CA 1.320 57.407 56.100 -0.021 0.000 0.970 75 R CB -0.405 29.945 30.300 0.083 0.000 0.864 75 R HN 0.502 nan 8.270 nan 0.000 0.440 76 H N 1.391 120.479 119.070 0.030 0.000 2.321 76 H HA -0.080 4.475 4.556 -0.002 0.000 0.300 76 H C 1.603 176.939 175.328 0.014 0.000 1.087 76 H CA 1.890 57.984 56.048 0.076 0.000 1.319 76 H CB 0.165 30.037 29.762 0.184 0.000 1.379 76 H HN -0.026 nan 8.280 nan 0.000 0.501 77 K N 0.000 120.297 120.400 -0.171 0.000 2.097 77 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 77 K C 2.488 178.945 176.600 -0.239 0.000 1.049 77 K CA 1.533 57.654 56.287 -0.278 0.000 0.933 77 K CB -0.060 32.238 32.500 -0.336 0.000 0.717 77 K HN 0.441 nan 8.250 nan 0.000 0.442 78 Q N 0.556 120.213 119.800 -0.239 0.000 2.030 78 Q HA -0.193 4.146 4.340 -0.001 0.000 0.204 78 Q C 2.283 178.334 176.000 0.085 0.000 0.986 78 Q CA 1.472 57.215 55.803 -0.099 0.000 0.843 78 Q CB -0.221 28.422 28.738 -0.159 0.000 0.904 78 Q HN 0.243 nan 8.270 nan 0.000 0.420 79 L N 0.651 121.881 121.223 0.010 0.000 2.013 79 L HA -0.233 4.107 4.340 -0.001 0.000 0.212 79 L C 2.101 178.993 176.870 0.036 0.000 1.073 79 L CA 1.480 56.350 54.840 0.051 0.000 0.753 79 L CB -0.367 41.713 42.059 0.035 0.000 0.890 79 L HN 0.221 nan 8.230 nan 0.000 0.432 80 I N -0.443 120.070 120.570 -0.095 0.000 2.394 80 I HA -0.238 3.932 4.170 -0.001 0.000 0.251 80 I C 2.675 178.701 176.117 -0.151 0.000 1.136 80 I CA 1.247 62.487 61.300 -0.100 0.000 1.425 80 I CB -1.244 36.639 38.000 -0.193 0.000 1.079 80 I HN 0.424 nan 8.210 nan 0.000 0.425 81 R N 0.367 120.773 120.500 -0.157 0.000 2.070 81 R HA -0.188 4.151 4.340 -0.001 0.000 0.233 81 R C 2.459 178.611 176.300 -0.248 0.000 1.137 81 R CA 1.641 57.600 56.100 -0.235 0.000 0.945 81 R CB -0.327 29.806 30.300 -0.279 0.000 0.845 81 R HN 0.094 nan 8.270 nan 0.000 0.430 82 F N 0.916 120.799 119.950 -0.112 0.000 2.171 82 F HA -0.162 4.365 4.527 -0.001 0.000 0.300 82 F C 2.169 177.931 175.800 -0.063 0.000 1.090 82 F CA 1.181 59.133 58.000 -0.079 0.000 1.293 82 F CB -0.293 38.667 39.000 -0.066 0.000 1.013 82 F HN 0.029 nan 8.300 nan 0.000 0.486 83 L N -0.306 120.988 121.223 0.120 0.000 2.017 83 L HA -0.265 4.074 4.340 -0.001 0.000 0.208 83 L C 2.364 179.246 176.870 0.020 0.000 1.073 83 L CA 1.577 56.482 54.840 0.107 0.000 0.745 83 L CB -0.622 41.553 42.059 0.192 0.000 0.894 83 L HN 0.081 nan 8.230 nan 0.000 0.432 84 K N -0.179 120.085 120.400 -0.226 0.000 2.057 84 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 84 K C 2.214 178.757 176.600 -0.094 0.000 1.049 84 K CA 1.326 57.416 56.287 -0.329 0.000 0.931 84 K CB -0.241 31.958 32.500 -0.502 0.000 0.714 84 K HN 0.288 nan 8.250 nan 0.000 0.440 85 A N 1.212 123.974 122.820 -0.097 0.000 1.902 85 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 85 A C 2.082 179.671 177.584 0.008 0.000 1.181 85 A CA 1.201 53.202 52.037 -0.060 0.000 0.623 85 A CB -0.483 18.439 19.000 -0.130 0.000 0.818 85 A HN 0.266 nan 8.150 nan 0.000 0.443 86 L N 0.098 121.347 121.223 0.042 0.000 2.056 86 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 86 L C 1.838 178.723 176.870 0.025 0.000 1.078 86 L CA 2.773 57.638 54.840 0.042 0.000 0.749 86 L CB -0.754 41.347 42.059 0.070 0.000 0.901 86 L HN 0.403 nan 8.230 nan 0.000 0.433 87 D N -0.562 119.884 120.400 0.075 0.000 2.104 87 D HA -0.259 4.380 4.640 -0.001 0.000 0.194 87 D C 2.386 178.781 176.300 0.157 0.000 0.994 87 D CA 1.490 55.547 54.000 0.095 0.000 0.830 87 D CB -0.128 40.869 40.800 0.328 0.000 0.959 87 D HN 0.302 nan 8.370 nan 0.000 0.452 88 R N 0.087 120.708 120.500 0.202 0.000 2.096 88 R HA -0.170 4.169 4.340 -0.001 0.000 0.240 88 R C 1.818 178.210 176.300 0.153 0.000 1.139 88 R CA 1.599 57.831 56.100 0.220 0.000 0.952 88 R CB -0.198 30.165 30.300 0.106 0.000 0.854 88 R HN 0.203 nan 8.270 nan 0.000 0.436 89 N N 0.666 119.401 118.700 0.058 0.000 2.188 89 N HA -0.132 4.608 4.740 -0.001 0.000 0.184 89 N C 1.934 177.422 175.510 -0.037 0.000 1.018 89 N CA 1.136 54.188 53.050 0.004 0.000 0.858 89 N CB -0.172 38.295 38.487 -0.033 0.000 0.989 89 N HN 0.271 nan 8.380 nan 0.000 0.426 90 L N -0.887 120.280 121.223 -0.092 0.000 2.046 90 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 90 L C 2.209 179.038 176.870 -0.069 0.000 1.077 90 L CA 1.156 55.877 54.840 -0.197 0.000 0.747 90 L CB -0.442 41.441 42.059 -0.294 0.000 0.896 90 L HN 0.235 nan 8.230 nan 0.000 0.432 91 W N -0.139 121.196 121.300 0.058 0.000 2.358 91 W HA -0.117 4.542 4.660 -0.001 0.000 0.303 91 W C 2.514 179.075 176.519 0.071 0.000 1.208 91 W CA 0.708 58.098 57.345 0.075 0.000 1.274 91 W CB -0.621 28.878 29.460 0.064 0.000 1.138 91 W HN 0.144 nan 8.180 nan 0.000 0.515 92 G N 0.253 109.217 108.800 0.273 0.000 2.422 92 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 92 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 92 G C 1.443 176.437 174.900 0.156 0.000 1.146 92 G CA 0.817 46.020 45.100 0.172 0.000 0.769 92 G HN 0.151 nan 8.290 nan 0.000 0.547 93 L N 0.350 121.647 121.223 0.122 0.000 2.072 93 L HA 0.006 4.346 4.340 -0.001 0.000 0.205 93 L C 3.412 180.481 176.870 0.331 0.000 1.079 93 L CA 1.039 55.983 54.840 0.172 0.000 0.752 93 L CB -0.567 41.501 42.059 0.015 0.000 0.906 93 L HN 0.343 nan 8.230 nan 0.000 0.436 94 A N -0.009 123.009 122.820 0.331 0.000 1.883 94 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 94 A C 1.871 179.612 177.584 0.262 0.000 1.186 94 A CA 1.653 53.886 52.037 0.326 0.000 0.624 94 A CB -1.014 18.165 19.000 0.298 0.000 0.822 94 A HN 0.557 nan 8.150 nan 0.000 0.444 95 G N -2.480 106.479 108.800 0.265 0.000 2.203 95 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.263 95 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.263 95 G C -0.118 174.890 174.900 0.180 0.000 1.012 95 G CA 0.743 45.965 45.100 0.203 0.000 0.749 95 G HN 1.270 nan 8.290 nan 0.000 0.512 96 L N -0.682 120.690 121.223 0.250 0.000 2.455 96 L HA 0.608 4.948 4.340 -0.001 0.000 0.264 96 L C 0.487 177.551 176.870 0.324 0.000 0.968 96 L CA -0.856 54.118 54.840 0.223 0.000 0.827 96 L CB 1.387 43.564 42.059 0.196 0.000 1.317 96 L HN -0.033 nan 8.230 nan 0.000 0.407 97 N N 0.812 119.608 118.700 0.159 0.000 2.432 97 N HA 0.039 4.778 4.740 -0.001 0.000 0.174 97 N C -0.064 175.539 175.510 0.155 0.000 1.037 97 N CA 0.723 53.805 53.050 0.054 0.000 0.892 97 N CB 0.382 38.793 38.487 -0.127 0.000 1.049 97 N HN 0.618 nan 8.380 nan 0.000 0.442 98 S N 1.282 117.057 115.700 0.125 0.000 2.532 98 S HA 0.507 4.976 4.470 -0.001 0.000 0.318 98 S C -0.101 174.561 174.600 0.104 0.000 1.083 98 S CA -0.880 57.380 58.200 0.099 0.000 1.131 98 S CB -0.029 63.202 63.200 0.051 0.000 0.973 98 S HN 0.289 nan 8.310 nan 0.000 0.468 99 c N 1.731 120.402 118.600 0.117 0.000 2.522 99 c HA 0.695 5.264 4.570 -0.001 0.000 0.344 99 c C -2.874 171.252 174.090 0.061 0.000 1.104 99 c CA -1.844 54.532 56.329 0.080 0.000 1.317 99 c CB -0.028 42.531 42.510 0.082 0.000 1.896 99 c HN 0.615 nan 8.230 nan 0.000 0.443 100 P HA 0.298 nan 4.420 nan 0.000 0.267 100 P C -0.000 177.310 177.300 0.018 0.000 1.205 100 P CA 0.096 63.214 63.100 0.029 0.000 0.765 100 P CB 0.746 32.458 31.700 0.021 0.000 0.828 101 V N 1.412 121.333 119.914 0.013 0.000 2.370 101 V HA 0.390 4.509 4.120 -0.001 0.000 0.283 101 V C 0.432 176.527 176.094 0.001 0.000 1.023 101 V CA -0.151 62.149 62.300 -0.001 0.000 0.857 101 V CB 1.537 33.353 31.823 -0.012 0.000 0.985 101 V HN 0.416 nan 8.190 nan 0.000 0.443 102 K N 2.307 122.707 120.400 -0.001 0.000 2.358 102 K HA 0.293 4.612 4.320 -0.001 0.000 0.200 102 K C 0.019 176.623 176.600 0.006 0.000 1.030 102 K CA -0.168 56.122 56.287 0.004 0.000 1.097 102 K CB 0.637 33.140 32.500 0.005 0.000 0.862 102 K HN 0.774 nan 8.250 nan 0.000 0.534 103 E N 0.548 120.750 120.200 0.004 0.000 2.373 103 E HA 0.054 4.403 4.350 -0.001 0.000 0.267 103 E C 0.651 177.261 176.600 0.016 0.000 1.032 103 E CA -0.063 56.344 56.400 0.011 0.000 0.889 103 E CB 1.168 30.876 29.700 0.014 0.000 0.984 103 E HN 0.161 nan 8.360 nan 0.000 0.425 104 A N 4.224 127.056 122.820 0.020 0.000 1.855 104 A HA -0.094 4.226 4.320 -0.001 0.000 0.213 104 A C 1.104 178.706 177.584 0.029 0.000 1.195 104 A CA 0.372 52.422 52.037 0.022 0.000 0.610 104 A CB -0.356 18.656 19.000 0.021 0.000 0.837 104 A HN 0.732 nan 8.150 nan 0.000 0.444 105 N N 1.388 120.109 118.700 0.036 0.000 2.292 105 N HA -0.068 4.672 4.740 -0.001 0.000 0.258 105 N C -0.858 174.685 175.510 0.054 0.000 1.261 105 N CA 0.471 53.549 53.050 0.047 0.000 0.845 105 N CB 0.238 38.758 38.487 0.056 0.000 1.064 105 N HN 0.319 nan 8.380 nan 0.000 0.471 106 Q N 1.584 121.418 119.800 0.057 0.000 2.282 106 Q HA 0.288 4.627 4.340 -0.001 0.000 0.260 106 Q C -0.426 175.624 176.000 0.082 0.000 0.964 106 Q CA -0.538 55.303 55.803 0.063 0.000 0.880 106 Q CB 1.883 30.656 28.738 0.058 0.000 1.286 106 Q HN 0.719 nan 8.270 nan 0.000 0.445 107 S N -0.276 115.486 115.700 0.102 0.000 2.600 107 S HA 0.601 5.071 4.470 -0.001 0.000 0.300 107 S C 0.065 174.729 174.600 0.107 0.000 1.087 107 S CA -0.691 57.580 58.200 0.119 0.000 0.965 107 S CB 1.389 64.693 63.200 0.173 0.000 1.089 107 S HN 0.581 nan 8.310 nan 0.000 0.496 108 T N 0.044 114.656 114.554 0.097 0.000 2.906 108 T HA 0.127 4.477 4.350 -0.001 0.000 0.320 108 T C 1.173 175.913 174.700 0.066 0.000 1.088 108 T CA -0.249 61.898 62.100 0.080 0.000 1.120 108 T CB 0.153 69.059 68.868 0.063 0.000 1.000 108 T HN 0.780 nan 8.240 nan 0.000 0.550 109 L N 0.932 122.148 121.223 -0.013 0.000 2.079 109 L HA -0.035 4.304 4.340 -0.001 0.000 0.210 109 L C 2.676 179.540 176.870 -0.009 0.000 1.081 109 L CA 2.131 56.879 54.840 -0.154 0.000 0.752 109 L CB -0.933 40.787 42.059 -0.566 0.000 0.896 109 L HN 0.983 nan 8.230 nan 0.000 0.433 110 E N -0.298 119.902 120.200 -0.000 0.000 2.038 110 E HA -0.286 4.063 4.350 -0.001 0.000 0.195 110 E C 1.929 178.560 176.600 0.051 0.000 1.000 110 E CA 1.955 58.364 56.400 0.015 0.000 0.803 110 E CB -0.248 29.458 29.700 0.009 0.000 0.750 110 E HN 0.739 nan 8.360 nan 0.000 0.448 111 N N -0.715 118.030 118.700 0.076 0.000 2.166 111 N HA -0.146 4.593 4.740 -0.001 0.000 0.186 111 N C 1.729 177.313 175.510 0.124 0.000 1.019 111 N CA 0.890 53.987 53.050 0.078 0.000 0.856 111 N CB -0.198 38.338 38.487 0.082 0.000 0.993 111 N HN 0.156 nan 8.380 nan 0.000 0.426 112 F N 1.757 121.736 119.950 0.048 0.000 2.146 112 F HA -0.042 4.484 4.527 -0.002 0.000 0.298 112 F C 1.798 177.664 175.800 0.110 0.000 1.096 112 F CA 1.081 59.162 58.000 0.136 0.000 1.275 112 F CB -0.157 38.904 39.000 0.102 0.000 1.008 112 F HN -0.053 nan 8.300 nan 0.000 0.480 113 L N -0.001 121.364 121.223 0.236 0.000 2.141 113 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 113 L C 2.414 179.246 176.870 -0.062 0.000 1.094 113 L CA 1.090 55.978 54.840 0.079 0.000 0.763 113 L CB -0.678 41.424 42.059 0.071 0.000 0.908 113 L HN 0.142 nan 8.230 nan 0.000 0.437 114 E N -0.038 120.124 120.200 -0.063 0.000 2.152 114 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 114 E C 2.183 178.672 176.600 -0.186 0.000 0.983 114 E CA 0.732 57.069 56.400 -0.103 0.000 0.818 114 E CB 0.020 29.677 29.700 -0.072 0.000 0.758 114 E HN 0.312 nan 8.360 nan 0.000 0.467 115 R N 0.953 121.292 120.500 -0.268 0.000 2.073 115 R HA -0.080 4.259 4.340 -0.001 0.000 0.229 115 R C 2.275 178.198 176.300 -0.627 0.000 1.120 115 R CA 0.674 56.483 56.100 -0.484 0.000 0.967 115 R CB -0.560 29.334 30.300 -0.678 0.000 0.862 115 R HN 0.106 nan 8.270 nan 0.000 0.436 116 L N 1.206 122.095 121.223 -0.557 0.000 2.131 116 L HA -0.079 4.260 4.340 -0.001 0.000 0.210 116 L C 2.066 178.810 176.870 -0.209 0.000 1.092 116 L CA 1.895 56.521 54.840 -0.358 0.000 0.759 116 L CB -0.510 41.423 42.059 -0.211 0.000 0.903 116 L HN 0.254 nan 8.230 nan 0.000 0.435 117 K N -1.601 118.686 120.400 -0.188 0.000 2.103 117 K HA -0.129 4.191 4.320 -0.001 0.000 0.204 117 K C 1.851 178.372 176.600 -0.133 0.000 1.052 117 K CA 1.613 57.821 56.287 -0.132 0.000 0.945 117 K CB -0.110 32.320 32.500 -0.117 0.000 0.722 117 K HN 0.328 nan 8.250 nan 0.000 0.443 118 T N 1.511 115.963 114.554 -0.170 0.000 2.746 118 T HA -0.083 4.266 4.350 -0.001 0.000 0.267 118 T C 1.821 176.446 174.700 -0.127 0.000 1.039 118 T CA 1.420 63.431 62.100 -0.148 0.000 1.142 118 T CB -0.104 68.658 68.868 -0.177 0.000 0.866 118 T HN 0.174 nan 8.240 nan 0.000 0.444 119 I N 0.683 121.152 120.570 -0.167 0.000 2.252 119 I HA -0.157 4.012 4.170 -0.001 0.000 0.245 119 I C 2.361 178.481 176.117 0.005 0.000 1.102 119 I CA 0.876 62.123 61.300 -0.089 0.000 1.385 119 I CB -0.225 37.703 38.000 -0.119 0.000 1.064 119 I HN 0.196 nan 8.210 nan 0.000 0.414 120 M N -0.010 119.586 119.600 -0.008 0.000 2.117 120 M HA -0.152 4.327 4.480 -0.001 0.000 0.262 120 M C 2.341 178.665 176.300 0.040 0.000 1.065 120 M CA 1.693 57.007 55.300 0.023 0.000 1.114 120 M CB -1.249 31.333 32.600 -0.030 0.000 1.361 120 M HN 0.186 nan 8.290 nan 0.000 0.408 121 R N -0.255 120.238 120.500 -0.012 0.000 2.115 121 R HA -0.153 4.186 4.340 -0.001 0.000 0.230 121 R C 2.080 178.406 176.300 0.043 0.000 1.111 121 R CA 1.248 57.339 56.100 -0.015 0.000 0.976 121 R CB -0.351 29.903 30.300 -0.078 0.000 0.870 121 R HN 0.367 nan 8.270 nan 0.000 0.445 122 E N 1.539 121.754 120.200 0.025 0.000 2.072 122 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 122 E C 1.606 178.250 176.600 0.073 0.000 0.985 122 E CA 1.510 57.931 56.400 0.036 0.000 0.801 122 E CB 0.099 29.801 29.700 0.004 0.000 0.750 122 E HN 0.074 nan 8.360 nan 0.000 0.452 123 K N -0.870 119.588 120.400 0.097 0.000 2.032 123 K HA -0.171 4.148 4.320 -0.001 0.000 0.209 123 K C 2.110 178.788 176.600 0.129 0.000 1.048 123 K CA 1.561 57.919 56.287 0.117 0.000 0.927 123 K CB -0.519 32.079 32.500 0.163 0.000 0.712 123 K HN 0.184 nan 8.250 nan 0.000 0.441 124 Y N 0.959 121.267 120.300 0.014 0.000 2.128 124 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 124 Y C 2.624 178.526 175.900 0.002 0.000 1.154 124 Y CA 1.881 59.984 58.100 0.004 0.000 1.149 124 Y CB -0.614 37.841 38.460 -0.009 0.000 0.976 124 Y HN 0.082 nan 8.280 nan 0.000 0.505 125 S N -0.313 115.549 115.700 0.270 0.000 2.382 125 S HA -0.171 4.299 4.470 -0.001 0.000 0.228 125 S C 2.039 176.683 174.600 0.073 0.000 1.027 125 S CA 1.345 59.644 58.200 0.164 0.000 0.991 125 S CB -0.279 62.982 63.200 0.101 0.000 0.823 125 S HN 0.360 nan 8.310 nan 0.000 0.469 126 K N 0.281 120.713 120.400 0.054 0.000 2.366 126 K HA 0.148 4.468 4.320 -0.001 0.000 0.198 126 K C 1.981 178.581 176.600 0.000 0.000 1.044 126 K CA 0.499 56.801 56.287 0.025 0.000 0.973 126 K CB -0.663 31.853 32.500 0.027 0.000 0.767 126 K HN 0.468 nan 8.250 nan 0.000 0.475 127 c N 0.982 119.566 118.600 -0.028 0.000 2.512 127 c HA 0.065 4.634 4.570 -0.001 0.000 0.276 127 c C 1.486 175.520 174.090 -0.093 0.000 1.368 127 c CA -0.020 56.261 56.329 -0.079 0.000 1.755 127 c CB -0.314 42.100 42.510 -0.159 0.000 2.008 127 c HN 0.381 nan 8.230 nan 0.000 0.511 128 S N 0.688 116.340 115.700 -0.080 0.000 2.718 128 S HA 0.582 5.052 4.470 -0.001 0.000 0.300 128 S C 0.060 174.654 174.600 -0.009 0.000 1.117 128 S CA -0.260 57.905 58.200 -0.057 0.000 1.002 128 S CB 1.033 64.201 63.200 -0.054 0.000 1.092 128 S HN 0.533 nan 8.310 nan 0.000 0.542 129 S N 0.000 115.698 115.700 -0.003 0.000 2.498 129 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 129 S CA 0.000 58.204 58.200 0.006 0.000 1.107 129 S CB 0.000 63.203 63.200 0.005 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517