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 1iar_1_A DATA FIRST_RESID 1 DATA SEQUENCE HKcDITLQEI IKTLNSLTEQ KTLcTELTVT DIFAASKNTT EKETFcRAAT DATA SEQUENCE VLRQFYSHHE KDTRcLGATA QQFHRHKQLI RFLKRLDRNL 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 0.000 175.330 175.328 0.003 0.000 0.993 1 H CA 0.000 56.052 56.048 0.007 0.000 1.023 1 H CB 0.000 29.771 29.762 0.015 0.000 1.292 2 K N -0.569 119.906 120.400 0.125 0.000 1.699 2 K HA -0.263 4.083 4.320 0.043 0.000 0.127 2 K C -0.018 176.574 176.600 -0.013 0.000 1.157 2 K CA 1.897 58.209 56.287 0.041 0.000 0.341 2 K CB -1.633 30.879 32.500 0.019 0.000 0.645 2 K HN 0.230 nan 8.250 nan 0.000 0.848 3 c N 3.340 121.903 118.600 -0.061 0.000 2.518 3 c HA 0.112 4.708 4.570 0.043 0.000 0.456 3 c C 0.329 174.351 174.090 -0.113 0.000 1.016 3 c CA -0.741 55.535 56.329 -0.088 0.000 1.210 3 c CB -2.129 40.266 42.510 -0.191 0.000 1.542 3 c HN 0.421 nan 8.230 nan 0.000 0.545 4 D N 1.161 121.431 120.400 -0.217 0.000 2.411 4 D HA 0.103 4.768 4.640 0.043 0.000 0.251 4 D C 1.222 177.415 176.300 -0.177 0.000 1.201 4 D CA -0.941 52.818 54.000 -0.402 0.000 0.996 4 D CB 0.484 40.769 40.800 -0.859 0.000 1.101 4 D HN 0.433 nan 8.370 nan 0.000 0.504 5 I N -2.837 117.645 120.570 -0.147 0.000 2.454 5 I HA -0.210 3.985 4.170 0.043 0.000 0.254 5 I C 1.493 177.578 176.117 -0.054 0.000 1.156 5 I CA 1.146 62.407 61.300 -0.064 0.000 1.433 5 I CB -0.790 37.188 38.000 -0.038 0.000 1.082 5 I HN 0.206 nan 8.210 nan 0.000 0.432 6 T N 1.770 116.283 114.554 -0.067 0.000 2.746 6 T HA -0.123 4.253 4.350 0.043 0.000 0.267 6 T C 1.814 176.487 174.700 -0.044 0.000 1.039 6 T CA 1.822 63.896 62.100 -0.042 0.000 1.142 6 T CB -0.376 68.476 68.868 -0.027 0.000 0.866 6 T HN 0.325 nan 8.240 nan 0.000 0.444 7 L N 1.196 122.399 121.223 -0.034 0.000 2.056 7 L HA -0.009 4.357 4.340 0.043 0.000 0.207 7 L C 2.437 179.317 176.870 0.017 0.000 1.078 7 L CA 1.654 56.495 54.840 0.001 0.000 0.749 7 L CB -0.805 41.291 42.059 0.061 0.000 0.901 7 L HN 0.236 nan 8.230 nan 0.000 0.433 8 Q N -0.664 119.157 119.800 0.035 0.000 2.124 8 Q HA -0.225 4.141 4.340 0.043 0.000 0.202 8 Q C 2.062 178.025 176.000 -0.062 0.000 0.977 8 Q CA 1.906 57.721 55.803 0.020 0.000 0.850 8 Q CB -0.186 28.576 28.738 0.040 0.000 0.901 8 Q HN 0.630 nan 8.270 nan 0.000 0.429 9 E N 0.500 120.663 120.200 -0.062 0.000 2.106 9 E HA -0.143 4.233 4.350 0.043 0.000 0.192 9 E C 1.996 178.528 176.600 -0.114 0.000 0.984 9 E CA 0.714 57.061 56.400 -0.088 0.000 0.806 9 E CB -0.026 29.634 29.700 -0.067 0.000 0.750 9 E HN 0.356 nan 8.360 nan 0.000 0.458 10 I N 1.185 121.694 120.570 -0.101 0.000 2.142 10 I HA -0.282 3.914 4.170 0.043 0.000 0.240 10 I C 2.329 178.363 176.117 -0.139 0.000 1.078 10 I CA 0.775 62.006 61.300 -0.114 0.000 1.343 10 I CB -0.200 37.726 38.000 -0.124 0.000 1.046 10 I HN 0.143 nan 8.210 nan 0.000 0.405 11 I N 1.066 121.540 120.570 -0.159 0.000 2.163 11 I HA -0.301 3.895 4.170 0.043 0.000 0.243 11 I C 2.473 178.467 176.117 -0.205 0.000 1.085 11 I CA 1.800 62.971 61.300 -0.215 0.000 1.347 11 I CB -1.081 36.702 38.000 -0.361 0.000 1.044 11 I HN 0.304 nan 8.210 nan 0.000 0.408 12 K N 0.108 120.392 120.400 -0.193 0.000 2.063 12 K HA -0.159 4.187 4.320 0.043 0.000 0.208 12 K C 2.019 178.480 176.600 -0.232 0.000 1.048 12 K CA 1.937 58.109 56.287 -0.192 0.000 0.928 12 K CB -0.380 32.015 32.500 -0.175 0.000 0.713 12 K HN 0.328 nan 8.250 nan 0.000 0.442 13 T N 2.012 116.414 114.554 -0.253 0.000 2.777 13 T HA -0.042 4.334 4.350 0.043 0.000 0.266 13 T C 1.900 176.489 174.700 -0.185 0.000 1.040 13 T CA 0.810 62.714 62.100 -0.326 0.000 1.141 13 T CB -0.129 68.577 68.868 -0.270 0.000 0.868 13 T HN 0.102 nan 8.240 nan 0.000 0.444 14 L N 1.200 122.344 121.223 -0.131 0.000 2.083 14 L HA -0.123 4.242 4.340 0.043 0.000 0.209 14 L C 2.449 179.271 176.870 -0.079 0.000 1.083 14 L CA 1.010 55.800 54.840 -0.083 0.000 0.752 14 L CB -0.535 41.466 42.059 -0.096 0.000 0.899 14 L HN 0.224 nan 8.230 nan 0.000 0.433 15 N N -0.728 117.905 118.700 -0.112 0.000 2.270 15 N HA -0.101 4.665 4.740 0.043 0.000 0.181 15 N C 1.947 177.418 175.510 -0.064 0.000 1.016 15 N CA 1.178 54.173 53.050 -0.091 0.000 0.870 15 N CB -0.078 38.342 38.487 -0.112 0.000 0.979 15 N HN 0.165 nan 8.380 nan 0.000 0.431 16 S N 0.623 116.267 115.700 -0.093 0.000 2.436 16 S HA 0.163 4.659 4.470 0.043 0.000 0.228 16 S C 2.021 176.692 174.600 0.118 0.000 1.014 16 S CA 0.157 58.340 58.200 -0.029 0.000 0.950 16 S CB 0.141 63.222 63.200 -0.199 0.000 0.784 16 S HN 0.209 nan 8.310 nan 0.000 0.504 17 L N 1.601 122.888 121.223 0.107 0.000 1.988 17 L HA -0.100 4.265 4.340 0.043 0.000 0.207 17 L C 2.888 179.809 176.870 0.086 0.000 1.071 17 L CA 1.622 56.562 54.840 0.167 0.000 0.744 17 L CB -1.329 40.804 42.059 0.124 0.000 0.893 17 L HN 0.414 nan 8.230 nan 0.000 0.433 18 T N -2.897 111.681 114.554 0.040 0.000 2.969 18 T HA -0.162 4.213 4.350 0.043 0.000 0.271 18 T C 1.107 175.821 174.700 0.023 0.000 1.127 18 T CA 0.929 63.041 62.100 0.020 0.000 1.102 18 T CB -0.351 68.514 68.868 -0.004 0.000 0.855 18 T HN 0.261 nan 8.240 nan 0.000 0.536 19 E N 1.853 122.076 120.200 0.038 0.000 2.370 19 E HA 0.156 4.532 4.350 0.043 0.000 0.194 19 E C 0.260 176.888 176.600 0.047 0.000 1.057 19 E CA -0.035 56.387 56.400 0.037 0.000 1.011 19 E CB -0.252 29.471 29.700 0.038 0.000 1.132 19 E HN 0.985 nan 8.360 nan 0.000 0.450 20 Q N -0.413 119.414 119.800 0.045 0.000 2.676 20 Q HA 0.247 4.613 4.340 0.043 0.000 0.223 20 Q C -0.966 175.053 176.000 0.031 0.000 0.807 20 Q CA -0.699 55.127 55.803 0.038 0.000 1.097 20 Q CB 0.821 29.582 28.738 0.038 0.000 1.602 20 Q HN -0.283 nan 8.270 nan 0.000 0.514 21 K N 1.623 122.040 120.400 0.027 0.000 2.098 21 K HA 0.696 5.042 4.320 0.043 0.000 0.261 21 K C -0.424 176.194 176.600 0.031 0.000 0.987 21 K CA -0.637 55.666 56.287 0.027 0.000 0.916 21 K CB 1.934 34.447 32.500 0.022 0.000 1.039 21 K HN 0.632 nan 8.250 nan 0.000 0.455 22 T N 1.042 115.620 114.554 0.040 0.000 2.907 22 T HA 0.294 4.670 4.350 0.043 0.000 0.292 22 T C 1.609 176.335 174.700 0.044 0.000 1.043 22 T CA -0.724 61.408 62.100 0.052 0.000 1.003 22 T CB 0.951 69.879 68.868 0.099 0.000 1.084 22 T HN 0.508 nan 8.240 nan 0.000 0.483 23 L N 0.365 121.604 121.223 0.027 0.000 2.089 23 L HA -0.105 4.261 4.340 0.043 0.000 0.213 23 L C 2.300 179.181 176.870 0.017 0.000 1.079 23 L CA 1.431 56.278 54.840 0.012 0.000 0.758 23 L CB -1.116 40.938 42.059 -0.008 0.000 0.891 23 L HN 0.576 nan 8.230 nan 0.000 0.433 24 c N 0.452 119.076 118.600 0.038 0.000 2.539 24 c HA -0.012 4.584 4.570 0.043 0.000 0.271 24 c C 2.708 176.879 174.090 0.136 0.000 1.412 24 c CA 0.984 57.352 56.329 0.065 0.000 1.729 24 c CB -1.521 41.034 42.510 0.075 0.000 1.739 24 c HN 0.674 nan 8.230 nan 0.000 0.570 25 T N -1.667 112.937 114.554 0.084 0.000 3.163 25 T HA -0.044 4.332 4.350 0.043 0.000 0.260 25 T C 1.221 175.932 174.700 0.019 0.000 1.156 25 T CA 1.042 63.159 62.100 0.029 0.000 1.072 25 T CB -0.213 68.660 68.868 0.009 0.000 0.937 25 T HN 0.458 nan 8.240 nan 0.000 0.528 26 E N 0.705 120.927 120.200 0.037 0.000 2.447 26 E HA 0.286 4.662 4.350 0.043 0.000 0.195 26 E C 0.756 177.381 176.600 0.041 0.000 1.028 26 E CA -0.101 56.318 56.400 0.031 0.000 0.876 26 E CB -0.034 29.678 29.700 0.021 0.000 0.885 26 E HN 0.579 nan 8.360 nan 0.000 0.500 27 L N 1.967 123.227 121.223 0.062 0.000 2.483 27 L HA 0.020 4.386 4.340 0.043 0.000 0.275 27 L C 0.882 177.819 176.870 0.112 0.000 1.220 27 L CA 0.176 55.057 54.840 0.069 0.000 0.833 27 L CB 0.120 42.189 42.059 0.017 0.000 1.102 27 L HN -0.009 nan 8.230 nan 0.000 0.490 28 T N 0.074 114.688 114.554 0.101 0.000 2.882 28 T HA 0.617 4.992 4.350 0.043 0.000 0.287 28 T C -0.189 174.577 174.700 0.110 0.000 0.992 28 T CA -0.818 61.336 62.100 0.090 0.000 1.076 28 T CB 1.662 70.573 68.868 0.071 0.000 0.961 28 T HN 0.458 nan 8.240 nan 0.000 0.490 29 V N -0.839 119.103 119.914 0.047 0.000 3.126 29 V HA 0.733 4.878 4.120 0.043 0.000 0.314 29 V C 0.054 176.138 176.094 -0.017 0.000 1.138 29 V CA -1.164 61.128 62.300 -0.014 0.000 1.034 29 V CB 1.389 33.089 31.823 -0.206 0.000 1.075 29 V HN 0.955 nan 8.190 nan 0.000 0.442 30 T N 1.886 116.419 114.554 -0.036 0.000 2.901 30 T HA 0.163 4.539 4.350 0.043 0.000 0.301 30 T C -0.159 174.586 174.700 0.075 0.000 1.012 30 T CA 0.609 62.718 62.100 0.014 0.000 1.135 30 T CB 0.241 69.109 68.868 0.001 0.000 0.936 30 T HN 0.964 nan 8.240 nan 0.000 0.539 31 D N 3.044 123.518 120.400 0.123 0.000 2.517 31 D HA 0.120 4.786 4.640 0.043 0.000 0.220 31 D C 1.078 177.435 176.300 0.095 0.000 1.158 31 D CA -0.867 53.254 54.000 0.202 0.000 0.992 31 D CB -0.302 40.617 40.800 0.198 0.000 1.058 31 D HN 0.440 nan 8.370 nan 0.000 0.516 32 I N -0.921 119.641 120.570 -0.014 0.000 3.528 32 I HA 0.115 4.311 4.170 0.043 0.000 0.298 32 I C 0.736 176.701 176.117 -0.254 0.000 1.281 32 I CA 0.329 61.543 61.300 -0.143 0.000 1.269 32 I CB -0.806 37.099 38.000 -0.158 0.000 1.013 32 I HN 0.044 nan 8.210 nan 0.000 0.512 33 F N 1.172 121.169 119.950 0.078 0.000 2.714 33 F HA 0.450 5.001 4.527 0.040 0.000 0.294 33 F C 2.492 178.306 175.800 0.024 0.000 1.120 33 F CA 0.245 58.255 58.000 0.017 0.000 1.398 33 F CB -0.639 38.333 39.000 -0.047 0.000 1.120 33 F HN 0.152 nan 8.300 nan 0.000 0.589 34 A N 0.976 123.903 122.820 0.179 0.000 2.042 34 A HA 0.034 4.380 4.320 0.043 0.000 0.222 34 A C 1.832 179.469 177.584 0.089 0.000 1.167 34 A CA 0.939 53.046 52.037 0.117 0.000 0.649 34 A CB -1.331 17.721 19.000 0.087 0.000 0.809 34 A HN 0.516 nan 8.150 nan 0.000 0.457 35 A N -0.415 122.455 122.820 0.083 0.000 2.049 35 A HA -0.117 4.229 4.320 0.043 0.000 0.263 35 A C 1.394 179.004 177.584 0.044 0.000 1.316 35 A CA 0.877 52.950 52.037 0.060 0.000 0.759 35 A CB -1.841 17.205 19.000 0.077 0.000 1.141 35 A HN 0.817 nan 8.150 nan 0.000 0.325 36 S N 1.197 116.918 115.700 0.035 0.000 2.436 36 S HA -0.055 4.441 4.470 0.043 0.000 0.208 36 S C 1.462 176.074 174.600 0.020 0.000 1.063 36 S CA 1.087 59.304 58.200 0.028 0.000 1.120 36 S CB -0.169 63.046 63.200 0.025 0.000 1.053 36 S HN 0.810 nan 8.310 nan 0.000 0.407 37 K N 1.920 122.329 120.400 0.016 0.000 2.332 37 K HA 0.211 4.557 4.320 0.043 0.000 0.246 37 K C -0.078 176.527 176.600 0.008 0.000 1.066 37 K CA -0.070 56.223 56.287 0.010 0.000 0.898 37 K CB -0.174 32.331 32.500 0.008 0.000 1.192 37 K HN 0.242 nan 8.250 nan 0.000 0.509 38 N N 0.394 119.095 118.700 0.003 0.000 2.426 38 N HA 0.073 4.839 4.740 0.043 0.000 0.257 38 N C -0.845 174.661 175.510 -0.007 0.000 1.002 38 N CA -0.003 53.047 53.050 -0.001 0.000 0.942 38 N CB 0.994 39.479 38.487 -0.004 0.000 1.112 38 N HN 0.363 nan 8.380 nan 0.000 0.499 39 T N 0.485 115.033 114.554 -0.010 0.000 2.916 39 T HA 0.282 4.658 4.350 0.043 0.000 0.292 39 T C -0.060 174.619 174.700 -0.035 0.000 1.055 39 T CA -0.494 61.595 62.100 -0.019 0.000 1.009 39 T CB 1.837 70.698 68.868 -0.012 0.000 1.118 39 T HN 0.253 nan 8.240 nan 0.000 0.497 40 T N 0.586 115.108 114.554 -0.052 0.000 2.847 40 T HA 0.270 4.646 4.350 0.043 0.000 0.279 40 T C 1.250 175.870 174.700 -0.133 0.000 0.984 40 T CA -0.177 61.874 62.100 -0.081 0.000 0.988 40 T CB 1.030 69.850 68.868 -0.080 0.000 1.040 40 T HN 0.846 nan 8.240 nan 0.000 0.528 41 E N 0.966 121.044 120.200 -0.203 0.000 2.085 41 E HA -0.167 4.208 4.350 0.043 0.000 0.194 41 E C 1.830 178.091 176.600 -0.565 0.000 0.994 41 E CA 1.389 57.549 56.400 -0.399 0.000 0.801 41 E CB 0.010 29.445 29.700 -0.442 0.000 0.743 41 E HN 0.558 nan 8.360 nan 0.000 0.453 42 K N 0.255 120.443 120.400 -0.355 0.000 2.057 42 K HA -0.164 4.182 4.320 0.043 0.000 0.207 42 K C 2.149 178.692 176.600 -0.094 0.000 1.049 42 K CA 1.556 57.714 56.287 -0.214 0.000 0.931 42 K CB -0.065 32.365 32.500 -0.117 0.000 0.714 42 K HN 0.191 nan 8.250 nan 0.000 0.440 43 E N -0.101 120.048 120.200 -0.085 0.000 2.153 43 E HA -0.136 4.240 4.350 0.043 0.000 0.194 43 E C 1.890 178.498 176.600 0.014 0.000 0.988 43 E CA 1.360 57.744 56.400 -0.026 0.000 0.811 43 E CB 0.039 29.722 29.700 -0.029 0.000 0.746 43 E HN 0.260 nan 8.360 nan 0.000 0.466 44 T N 0.770 115.315 114.554 -0.015 0.000 2.701 44 T HA -0.119 4.257 4.350 0.043 0.000 0.263 44 T C 1.431 176.272 174.700 0.235 0.000 1.040 44 T CA 0.865 63.001 62.100 0.061 0.000 1.147 44 T CB -0.257 68.650 68.868 0.065 0.000 0.865 44 T HN 0.078 nan 8.240 nan 0.000 0.426 45 F N 1.098 121.095 119.950 0.079 0.000 2.126 45 F HA -0.108 4.442 4.527 0.039 0.000 0.299 45 F C 2.910 178.789 175.800 0.132 0.000 1.096 45 F CA -0.271 57.794 58.000 0.107 0.000 1.255 45 F CB -1.633 37.417 39.000 0.084 0.000 0.997 45 F HN 0.270 nan 8.300 nan 0.000 0.479 46 c N 1.046 119.833 118.600 0.311 0.000 2.432 46 c HA -0.171 4.425 4.570 0.043 0.000 0.277 46 c C 2.974 177.233 174.090 0.281 0.000 1.249 46 c CA 1.016 57.510 56.329 0.273 0.000 1.725 46 c CB -1.085 41.495 42.510 0.117 0.000 2.028 46 c HN 0.423 nan 8.230 nan 0.000 0.477 47 R N 0.618 121.227 120.500 0.182 0.000 2.115 47 R HA -0.033 4.333 4.340 0.043 0.000 0.230 47 R C 2.432 178.815 176.300 0.138 0.000 1.111 47 R CA 1.443 57.618 56.100 0.127 0.000 0.976 47 R CB -0.441 29.887 30.300 0.047 0.000 0.870 47 R HN 0.630 nan 8.270 nan 0.000 0.445 48 A N 1.372 124.298 122.820 0.176 0.000 1.873 48 A HA -0.079 4.267 4.320 0.043 0.000 0.215 48 A C 2.391 180.159 177.584 0.307 0.000 1.186 48 A CA 1.557 53.773 52.037 0.299 0.000 0.616 48 A CB -0.653 18.514 19.000 0.277 0.000 0.823 48 A HN 0.369 nan 8.150 nan 0.000 0.442 49 A N -0.822 122.161 122.820 0.272 0.000 1.908 49 A HA -0.112 4.234 4.320 0.043 0.000 0.218 49 A C 2.301 179.970 177.584 0.142 0.000 1.181 49 A CA 2.379 54.563 52.037 0.244 0.000 0.627 49 A CB -1.327 17.883 19.000 0.351 0.000 0.818 49 A HN 0.440 nan 8.150 nan 0.000 0.445 50 T N -0.459 114.181 114.554 0.143 0.000 2.788 50 T HA -0.093 4.283 4.350 0.043 0.000 0.268 50 T C 1.836 176.520 174.700 -0.028 0.000 1.044 50 T CA 1.497 63.618 62.100 0.035 0.000 1.139 50 T CB -0.357 68.564 68.868 0.088 0.000 0.867 50 T HN 0.159 nan 8.240 nan 0.000 0.454 51 V N 1.396 121.305 119.914 -0.007 0.000 2.427 51 V HA -0.058 4.088 4.120 0.043 0.000 0.248 51 V C 2.440 178.439 176.094 -0.159 0.000 1.051 51 V CA 1.263 63.491 62.300 -0.119 0.000 1.048 51 V CB -0.635 31.053 31.823 -0.225 0.000 0.666 51 V HN 0.434 nan 8.190 nan 0.000 0.456 52 L N -0.356 120.821 121.223 -0.076 0.000 2.083 52 L HA -0.178 4.188 4.340 0.043 0.000 0.209 52 L C 2.710 179.542 176.870 -0.063 0.000 1.083 52 L CA 1.722 56.565 54.840 0.005 0.000 0.752 52 L CB -0.578 41.583 42.059 0.170 0.000 0.899 52 L HN 0.256 nan 8.230 nan 0.000 0.433 53 R N 0.179 120.539 120.500 -0.233 0.000 2.081 53 R HA -0.192 4.174 4.340 0.043 0.000 0.235 53 R C 2.325 178.244 176.300 -0.635 0.000 1.131 53 R CA 1.572 57.250 56.100 -0.703 0.000 0.960 53 R CB -0.097 29.960 30.300 -0.405 0.000 0.856 53 R HN 0.458 nan 8.270 nan 0.000 0.436 54 Q N -0.775 118.851 119.800 -0.290 0.000 2.170 54 Q HA -0.207 4.159 4.340 0.043 0.000 0.203 54 Q C 1.886 177.823 176.000 -0.106 0.000 0.976 54 Q CA 1.589 57.280 55.803 -0.186 0.000 0.858 54 Q CB -0.223 28.454 28.738 -0.101 0.000 0.907 54 Q HN 0.345 nan 8.270 nan 0.000 0.433 55 F N 1.134 120.983 119.950 -0.170 0.000 2.128 55 F HA -0.220 4.330 4.527 0.039 0.000 0.295 55 F C 2.175 178.020 175.800 0.075 0.000 1.100 55 F CA 1.291 59.300 58.000 0.014 0.000 1.260 55 F CB -0.258 38.753 39.000 0.018 0.000 1.009 55 F HN 0.121 nan 8.300 nan 0.000 0.476 56 Y N -1.335 119.103 120.300 0.230 0.000 2.314 56 Y HA 0.046 4.624 4.550 0.046 0.000 0.293 56 Y C 2.256 178.142 175.900 -0.023 0.000 1.129 56 Y CA 0.860 59.018 58.100 0.096 0.000 1.201 56 Y CB -1.790 36.730 38.460 0.099 0.000 0.999 56 Y HN -0.058 nan 8.280 nan 0.000 0.541 57 S N -0.134 115.508 115.700 -0.097 0.000 2.368 57 S HA -0.226 4.270 4.470 0.043 0.000 0.225 57 S C 1.757 176.320 174.600 -0.061 0.000 1.030 57 S CA 1.804 59.964 58.200 -0.066 0.000 0.999 57 S CB -0.541 62.541 63.200 -0.197 0.000 0.844 57 S HN 0.694 nan 8.310 nan 0.000 0.459 58 H N 0.403 119.282 119.070 -0.318 0.000 2.465 58 H HA 0.134 4.715 4.556 0.041 0.000 0.289 58 H C 1.371 176.322 175.328 -0.628 0.000 1.022 58 H CA 1.159 56.908 56.048 -0.498 0.000 1.340 58 H CB -0.040 29.315 29.762 -0.677 0.000 1.437 58 H HN 0.400 nan 8.280 nan 0.000 0.539 59 H N -0.556 118.308 119.070 -0.342 0.000 2.652 59 H HA 0.101 4.681 4.556 0.040 0.000 0.274 59 H C 1.651 176.928 175.328 -0.084 0.000 1.021 59 H CA 0.562 56.378 56.048 -0.386 0.000 1.187 59 H CB 0.538 29.872 29.762 -0.713 0.000 1.505 59 H HN 0.591 nan 8.280 nan 0.000 0.530 60 E N 2.185 122.422 120.200 0.062 0.000 2.077 60 E HA -0.150 4.226 4.350 0.043 0.000 0.193 60 E C 1.016 177.735 176.600 0.198 0.000 0.989 60 E CA 1.227 57.706 56.400 0.131 0.000 0.800 60 E CB 0.208 29.952 29.700 0.074 0.000 0.746 60 E HN 0.232 nan 8.360 nan 0.000 0.452 61 K N 0.548 120.994 120.400 0.076 0.000 2.417 61 K HA 0.041 4.387 4.320 0.043 0.000 0.196 61 K C -0.218 176.380 176.600 -0.003 0.000 1.023 61 K CA -0.002 56.314 56.287 0.047 0.000 1.122 61 K CB 0.358 32.870 32.500 0.019 0.000 0.850 61 K HN 0.051 nan 8.250 nan 0.000 0.521 62 D N 1.374 121.754 120.400 -0.035 0.000 2.348 62 D HA -0.011 4.655 4.640 0.043 0.000 0.259 62 D C 0.490 176.708 176.300 -0.138 0.000 1.296 62 D CA 0.389 54.334 54.000 -0.091 0.000 0.931 62 D CB 0.961 41.720 40.800 -0.068 0.000 1.067 62 D HN 0.022 nan 8.370 nan 0.000 0.503 63 T N 3.964 118.464 114.554 -0.088 0.000 2.778 63 T HA -0.218 4.158 4.350 0.043 0.000 0.269 63 T C 1.803 176.437 174.700 -0.111 0.000 1.050 63 T CA 1.147 63.199 62.100 -0.082 0.000 1.137 63 T CB -0.001 68.840 68.868 -0.045 0.000 0.860 63 T HN 0.476 nan 8.240 nan 0.000 0.468 64 R N 0.079 120.515 120.500 -0.107 0.000 2.241 64 R HA -0.000 4.366 4.340 0.043 0.000 0.224 64 R C 2.153 178.369 176.300 -0.140 0.000 1.101 64 R CA 0.947 56.986 56.100 -0.101 0.000 0.995 64 R CB -0.513 29.739 30.300 -0.080 0.000 0.870 64 R HN 0.406 nan 8.270 nan 0.000 0.463 65 c N 0.085 118.542 118.600 -0.237 0.000 2.696 65 c HA 0.199 4.794 4.570 0.043 0.000 0.264 65 c C 1.964 175.819 174.090 -0.392 0.000 1.288 65 c CA -0.149 55.983 56.329 -0.329 0.000 1.717 65 c CB -0.553 41.655 42.510 -0.504 0.000 1.893 65 c HN 0.422 nan 8.230 nan 0.000 0.577 66 L N 0.776 121.821 121.223 -0.297 0.000 2.509 66 L HA 0.253 4.619 4.340 0.043 0.000 0.222 66 L C 1.772 178.628 176.870 -0.022 0.000 1.123 66 L CA 0.824 55.580 54.840 -0.140 0.000 0.856 66 L CB -1.006 41.056 42.059 0.004 0.000 0.985 66 L HN 0.530 nan 8.230 nan 0.000 0.456 67 G N 0.640 109.416 108.800 -0.040 0.000 2.539 67 G HA2 -0.286 3.699 3.960 0.043 0.000 0.256 67 G HA3 -0.286 3.699 3.960 0.043 0.000 0.256 67 G C 0.442 175.339 174.900 -0.005 0.000 1.233 67 G CA 0.189 45.281 45.100 -0.013 0.000 0.936 67 G HN 0.319 nan 8.290 nan 0.000 0.571 68 A N -1.646 121.175 122.820 0.001 0.000 2.340 68 A HA 0.694 5.040 4.320 0.043 0.000 0.213 68 A C 1.219 178.800 177.584 -0.005 0.000 1.299 68 A CA 1.978 54.011 52.037 -0.007 0.000 0.994 68 A CB 0.136 19.131 19.000 -0.008 0.000 1.132 68 A HN 2.324 nan 8.150 nan 0.000 0.519 69 T N -4.497 110.064 114.554 0.011 0.000 2.940 69 T HA 0.669 5.045 4.350 0.043 0.000 0.288 69 T C 1.200 175.918 174.700 0.031 0.000 1.045 69 T CA 0.089 62.197 62.100 0.014 0.000 1.018 69 T CB 1.522 70.406 68.868 0.027 0.000 1.151 69 T HN 0.585 nan 8.240 nan 0.000 0.529 70 A N 0.109 122.947 122.820 0.031 0.000 1.933 70 A HA -0.099 4.247 4.320 0.043 0.000 0.218 70 A C 2.363 180.038 177.584 0.152 0.000 1.175 70 A CA 1.610 53.680 52.037 0.055 0.000 0.628 70 A CB -1.140 17.936 19.000 0.127 0.000 0.814 70 A HN 0.904 nan 8.150 nan 0.000 0.444 71 Q N -0.841 119.051 119.800 0.153 0.000 2.084 71 Q HA -0.241 4.125 4.340 0.043 0.000 0.202 71 Q C 2.269 178.338 176.000 0.115 0.000 0.978 71 Q CA 1.815 57.714 55.803 0.160 0.000 0.844 71 Q CB -0.179 28.619 28.738 0.100 0.000 0.898 71 Q HN 0.807 nan 8.270 nan 0.000 0.426 72 Q N -0.601 119.247 119.800 0.079 0.000 2.172 72 Q HA -0.121 4.244 4.340 0.043 0.000 0.200 72 Q C 1.709 177.739 176.000 0.051 0.000 0.964 72 Q CA 0.833 56.670 55.803 0.056 0.000 0.855 72 Q CB -0.086 28.677 28.738 0.041 0.000 0.918 72 Q HN 0.293 nan 8.270 nan 0.000 0.444 73 F N 0.938 120.817 119.950 -0.118 0.000 2.102 73 F HA -0.224 4.330 4.527 0.044 0.000 0.298 73 F C 2.078 177.768 175.800 -0.183 0.000 1.105 73 F CA 1.589 59.473 58.000 -0.194 0.000 1.239 73 F CB -0.089 38.697 39.000 -0.355 0.000 0.991 73 F HN 0.135 nan 8.300 nan 0.000 0.474 74 H N -0.210 118.866 119.070 0.009 0.000 2.457 74 H HA -0.019 4.563 4.556 0.043 0.000 0.294 74 H C 2.426 177.659 175.328 -0.158 0.000 1.064 74 H CA 1.245 57.225 56.048 -0.114 0.000 1.330 74 H CB -0.439 29.336 29.762 0.022 0.000 1.395 74 H HN 0.325 nan 8.280 nan 0.000 0.541 75 R N -0.027 120.472 120.500 -0.002 0.000 2.075 75 R HA -0.145 4.221 4.340 0.043 0.000 0.232 75 R C 2.247 178.495 176.300 -0.087 0.000 1.126 75 R CA 1.268 57.347 56.100 -0.036 0.000 0.963 75 R CB -0.104 30.203 30.300 0.011 0.000 0.858 75 R HN 0.341 nan 8.270 nan 0.000 0.435 76 H N 0.749 119.707 119.070 -0.188 0.000 2.357 76 H HA -0.097 4.484 4.556 0.042 0.000 0.301 76 H C 2.032 177.205 175.328 -0.257 0.000 1.082 76 H CA 2.149 58.082 56.048 -0.191 0.000 1.342 76 H CB 0.061 29.701 29.762 -0.203 0.000 1.389 76 H HN 0.063 nan 8.280 nan 0.000 0.511 77 K N -0.263 119.893 120.400 -0.407 0.000 2.032 77 K HA -0.201 4.145 4.320 0.043 0.000 0.209 77 K C 2.080 178.436 176.600 -0.407 0.000 1.048 77 K CA 1.637 57.662 56.287 -0.438 0.000 0.927 77 K CB 0.054 32.308 32.500 -0.409 0.000 0.712 77 K HN 0.275 nan 8.250 nan 0.000 0.441 78 Q N 0.838 120.394 119.800 -0.405 0.000 2.084 78 Q HA -0.151 4.215 4.340 0.043 0.000 0.202 78 Q C 2.211 177.717 176.000 -0.823 0.000 0.978 78 Q CA 1.161 56.566 55.803 -0.664 0.000 0.844 78 Q CB -0.514 27.868 28.738 -0.594 0.000 0.898 78 Q HN 0.352 nan 8.270 nan 0.000 0.426 79 L N 0.695 121.625 121.223 -0.488 0.000 2.013 79 L HA -0.187 4.178 4.340 0.043 0.000 0.212 79 L C 2.010 178.734 176.870 -0.244 0.000 1.073 79 L CA 1.602 56.265 54.840 -0.296 0.000 0.753 79 L CB -0.683 41.289 42.059 -0.143 0.000 0.890 79 L HN 0.122 nan 8.230 nan 0.000 0.432 80 I N -0.337 120.034 120.570 -0.331 0.000 2.226 80 I HA -0.283 3.913 4.170 0.043 0.000 0.245 80 I C 2.723 178.687 176.117 -0.255 0.000 1.100 80 I CA 1.483 62.630 61.300 -0.256 0.000 1.374 80 I CB -1.267 36.522 38.000 -0.352 0.000 1.057 80 I HN 0.443 nan 8.210 nan 0.000 0.413 81 R N 0.370 120.697 120.500 -0.289 0.000 2.073 81 R HA -0.190 4.176 4.340 0.043 0.000 0.234 81 R C 2.341 178.661 176.300 0.033 0.000 1.134 81 R CA 1.618 57.605 56.100 -0.187 0.000 0.952 81 R CB -0.163 29.995 30.300 -0.237 0.000 0.850 81 R HN 0.117 nan 8.270 nan 0.000 0.433 82 F N 0.732 120.617 119.950 -0.109 0.000 2.325 82 F HA -0.043 4.509 4.527 0.041 0.000 0.299 82 F C 2.041 177.804 175.800 -0.062 0.000 1.090 82 F CA 0.543 58.498 58.000 -0.075 0.000 1.392 82 F CB -0.712 38.256 39.000 -0.054 0.000 1.053 82 F HN 0.041 nan 8.300 nan 0.000 0.521 83 L N -0.309 120.985 121.223 0.118 0.000 2.141 83 L HA -0.193 4.173 4.340 0.043 0.000 0.209 83 L C 2.309 179.207 176.870 0.047 0.000 1.094 83 L CA 1.208 56.117 54.840 0.115 0.000 0.763 83 L CB -0.536 41.635 42.059 0.186 0.000 0.908 83 L HN 0.071 nan 8.230 nan 0.000 0.437 84 K N -0.142 120.130 120.400 -0.213 0.000 2.057 84 K HA -0.121 4.225 4.320 0.043 0.000 0.206 84 K C 2.236 178.804 176.600 -0.053 0.000 1.050 84 K CA 1.039 57.134 56.287 -0.321 0.000 0.935 84 K CB -0.099 32.096 32.500 -0.508 0.000 0.715 84 K HN 0.245 nan 8.250 nan 0.000 0.439 85 R N 0.580 121.073 120.500 -0.011 0.000 2.083 85 R HA -0.137 4.229 4.340 0.043 0.000 0.237 85 R C 2.289 178.607 176.300 0.030 0.000 1.137 85 R CA 1.082 57.191 56.100 0.015 0.000 0.951 85 R CB -0.500 29.808 30.300 0.013 0.000 0.851 85 R HN 0.061 nan 8.270 nan 0.000 0.434 86 L N 1.622 122.875 121.223 0.050 0.000 1.989 86 L HA -0.231 4.135 4.340 0.043 0.000 0.211 86 L C 2.096 179.025 176.870 0.099 0.000 1.071 86 L CA 2.071 56.947 54.840 0.060 0.000 0.749 86 L CB -0.866 41.249 42.059 0.093 0.000 0.890 86 L HN 0.162 nan 8.230 nan 0.000 0.431 87 D N -0.620 119.872 120.400 0.152 0.000 2.106 87 D HA -0.239 4.426 4.640 0.043 0.000 0.191 87 D C 2.221 178.626 176.300 0.175 0.000 0.997 87 D CA 1.708 55.821 54.000 0.188 0.000 0.834 87 D CB -0.063 40.900 40.800 0.272 0.000 0.956 87 D HN 0.271 nan 8.370 nan 0.000 0.448 88 R N -0.375 120.202 120.500 0.129 0.000 2.092 88 R HA -0.048 4.318 4.340 0.043 0.000 0.231 88 R C 2.091 178.503 176.300 0.186 0.000 1.119 88 R CA 1.082 57.271 56.100 0.149 0.000 0.970 88 R CB -0.402 29.951 30.300 0.088 0.000 0.864 88 R HN 0.270 nan 8.270 nan 0.000 0.440 89 N N 0.939 119.707 118.700 0.113 0.000 2.171 89 N HA -0.047 4.719 4.740 0.043 0.000 0.184 89 N C 1.907 177.463 175.510 0.077 0.000 1.021 89 N CA 0.911 54.006 53.050 0.075 0.000 0.854 89 N CB -0.110 38.385 38.487 0.014 0.000 0.994 89 N HN 0.146 nan 8.380 nan 0.000 0.426 90 L N -0.383 120.886 121.223 0.077 0.000 2.046 90 L HA -0.136 4.230 4.340 0.043 0.000 0.208 90 L C 2.428 179.428 176.870 0.217 0.000 1.077 90 L CA 0.910 55.777 54.840 0.045 0.000 0.747 90 L CB -0.336 41.750 42.059 0.045 0.000 0.896 90 L HN 0.381 nan 8.230 nan 0.000 0.432 91 W N 1.107 122.451 121.300 0.074 0.000 2.358 91 W HA -0.147 4.535 4.660 0.038 0.000 0.303 91 W C 1.943 178.513 176.519 0.084 0.000 1.208 91 W CA 1.675 59.074 57.345 0.090 0.000 1.274 91 W CB -0.262 29.246 29.460 0.080 0.000 1.138 91 W HN 0.190 nan 8.180 nan 0.000 0.515 92 G N 1.000 109.935 108.800 0.226 0.000 2.422 92 G HA2 -0.254 3.732 3.960 0.043 0.000 0.218 92 G HA3 -0.254 3.732 3.960 0.043 0.000 0.218 92 G C 1.314 176.244 174.900 0.050 0.000 1.140 92 G CA 0.738 45.895 45.100 0.095 0.000 0.775 92 G HN 0.193 nan 8.290 nan 0.000 0.545 93 L N 1.327 122.605 121.223 0.092 0.000 2.056 93 L HA 0.180 4.546 4.340 0.043 0.000 0.207 93 L C 3.124 180.087 176.870 0.156 0.000 1.078 93 L CA 1.788 56.706 54.840 0.129 0.000 0.749 93 L CB -0.788 41.356 42.059 0.142 0.000 0.901 93 L HN 0.251 nan 8.230 nan 0.000 0.433 94 A N -0.930 121.982 122.820 0.154 0.000 1.933 94 A HA 0.100 4.446 4.320 0.043 0.000 0.218 94 A C 1.813 179.352 177.584 -0.076 0.000 1.175 94 A CA 1.268 53.346 52.037 0.069 0.000 0.628 94 A CB -1.097 17.933 19.000 0.051 0.000 0.814 94 A HN 0.766 nan 8.150 nan 0.000 0.444 95 G N -1.741 106.964 108.800 -0.158 0.000 2.198 95 G HA2 -0.212 3.774 3.960 0.043 0.000 0.260 95 G HA3 -0.212 3.774 3.960 0.043 0.000 0.260 95 G C -0.050 174.686 174.900 -0.272 0.000 1.025 95 G CA 0.575 45.563 45.100 -0.187 0.000 0.769 95 G HN 0.514 nan 8.290 nan 0.000 0.507 96 L N -1.272 119.676 121.223 -0.459 0.000 2.342 96 L HA 0.493 4.859 4.340 0.043 0.000 0.271 96 L C 0.979 177.375 176.870 -0.790 0.000 1.008 96 L CA -0.886 53.678 54.840 -0.460 0.000 0.818 96 L CB 1.850 43.718 42.059 -0.319 0.000 1.296 96 L HN 0.108 nan 8.230 nan 0.000 0.427 97 N N -0.315 118.150 118.700 -0.392 0.000 2.205 97 N HA 0.069 4.834 4.740 0.043 0.000 0.201 97 N C -0.514 175.042 175.510 0.076 0.000 1.128 97 N CA -0.016 52.940 53.050 -0.156 0.000 0.867 97 N CB 0.815 39.313 38.487 0.018 0.000 0.996 97 N HN 0.384 nan 8.380 nan 0.000 0.503 98 S N 0.260 115.951 115.700 -0.015 0.000 2.603 98 S HA 0.475 4.971 4.470 0.043 0.000 0.274 98 S C -1.672 172.956 174.600 0.046 0.000 1.168 98 S CA -0.727 57.520 58.200 0.079 0.000 0.963 98 S CB 0.428 63.660 63.200 0.053 0.000 1.078 98 S HN 0.261 nan 8.310 nan 0.000 0.477 99 c N 3.710 122.369 118.600 0.098 0.000 3.354 99 c HA 0.525 5.120 4.570 0.043 0.000 0.314 99 c C -2.693 171.442 174.090 0.075 0.000 1.019 99 c CA -1.555 54.816 56.329 0.071 0.000 1.293 99 c CB -0.423 42.134 42.510 0.078 0.000 1.747 99 c HN 0.639 nan 8.230 nan 0.000 0.580 100 P HA 0.199 nan 4.420 nan 0.000 0.267 100 P C -0.025 177.293 177.300 0.030 0.000 1.209 100 P CA 0.702 63.826 63.100 0.040 0.000 0.763 100 P CB 1.116 32.833 31.700 0.028 0.000 0.816 101 V N 5.208 125.138 119.914 0.027 0.000 2.406 101 V HA 0.125 4.271 4.120 0.043 0.000 0.272 101 V C 1.149 177.250 176.094 0.012 0.000 1.043 101 V CA 0.260 62.571 62.300 0.018 0.000 0.915 101 V CB 0.911 32.742 31.823 0.014 0.000 0.988 101 V HN 0.515 nan 8.190 nan 0.000 0.466 102 K N 1.669 122.075 120.400 0.011 0.000 2.450 102 K HA 0.198 4.544 4.320 0.043 0.000 0.206 102 K C 0.481 177.088 176.600 0.012 0.000 1.148 102 K CA -0.294 55.998 56.287 0.010 0.000 1.014 102 K CB 0.300 32.806 32.500 0.010 0.000 0.966 102 K HN 0.629 nan 8.250 nan 0.000 0.566 103 E N 0.977 121.186 120.200 0.014 0.000 2.568 103 E HA -0.015 4.361 4.350 0.043 0.000 0.262 103 E C 0.690 177.303 176.600 0.021 0.000 0.961 103 E CA 0.430 56.842 56.400 0.019 0.000 0.945 103 E CB 0.896 30.608 29.700 0.021 0.000 0.924 103 E HN 0.242 nan 8.360 nan 0.000 0.467 104 A N 4.633 127.468 122.820 0.024 0.000 1.924 104 A HA 0.040 4.386 4.320 0.043 0.000 0.211 104 A C 0.666 178.270 177.584 0.033 0.000 1.198 104 A CA 0.311 52.362 52.037 0.024 0.000 0.657 104 A CB -0.409 18.604 19.000 0.022 0.000 0.852 104 A HN 0.715 nan 8.150 nan 0.000 0.454 105 N N 1.504 120.228 118.700 0.041 0.000 2.219 105 N HA 0.025 4.791 4.740 0.043 0.000 0.263 105 N C -0.063 175.485 175.510 0.062 0.000 1.269 105 N CA 0.722 53.804 53.050 0.053 0.000 0.831 105 N CB 0.258 38.785 38.487 0.065 0.000 1.059 105 N HN 0.368 nan 8.380 nan 0.000 0.475 106 Q N 0.502 120.340 119.800 0.064 0.000 2.241 106 Q HA 0.616 4.982 4.340 0.043 0.000 0.262 106 Q C -0.586 175.469 176.000 0.092 0.000 1.014 106 Q CA -0.480 55.365 55.803 0.069 0.000 0.885 106 Q CB 2.031 30.803 28.738 0.057 0.000 1.311 106 Q HN 0.556 nan 8.270 nan 0.000 0.461 107 S N -0.750 115.012 115.700 0.104 0.000 2.570 107 S HA 0.404 4.900 4.470 0.043 0.000 0.270 107 S C -0.990 173.673 174.600 0.105 0.000 1.149 107 S CA -0.418 57.861 58.200 0.132 0.000 0.837 107 S CB 1.752 65.091 63.200 0.231 0.000 1.124 107 S HN 0.466 nan 8.310 nan 0.000 0.465 108 T N 2.850 117.463 114.554 0.099 0.000 2.913 108 T HA 0.229 4.604 4.350 0.043 0.000 0.297 108 T C 1.471 176.213 174.700 0.070 0.000 1.029 108 T CA -0.182 61.959 62.100 0.068 0.000 1.104 108 T CB 0.603 69.505 68.868 0.057 0.000 0.964 108 T HN 0.575 nan 8.240 nan 0.000 0.532 109 L N 3.717 124.930 121.223 -0.017 0.000 2.079 109 L HA -0.027 4.338 4.340 0.043 0.000 0.210 109 L C 2.333 179.223 176.870 0.033 0.000 1.081 109 L CA 1.957 56.734 54.840 -0.105 0.000 0.752 109 L CB -0.651 41.149 42.059 -0.432 0.000 0.896 109 L HN 0.839 nan 8.230 nan 0.000 0.433 110 E N -0.857 119.357 120.200 0.023 0.000 2.077 110 E HA -0.239 4.136 4.350 0.043 0.000 0.193 110 E C 1.744 178.382 176.600 0.063 0.000 0.989 110 E CA 1.321 57.743 56.400 0.037 0.000 0.800 110 E CB 0.020 29.734 29.700 0.023 0.000 0.746 110 E HN 0.587 nan 8.360 nan 0.000 0.452 111 N N -0.057 118.694 118.700 0.086 0.000 2.216 111 N HA -0.127 4.638 4.740 0.043 0.000 0.183 111 N C 1.568 177.145 175.510 0.111 0.000 1.017 111 N CA 0.704 53.801 53.050 0.079 0.000 0.861 111 N CB -0.453 38.086 38.487 0.086 0.000 0.986 111 N HN 0.190 nan 8.380 nan 0.000 0.428 112 F N 1.877 121.863 119.950 0.061 0.000 2.075 112 F HA -0.074 4.466 4.527 0.022 0.000 0.297 112 F C 2.070 177.941 175.800 0.119 0.000 1.113 112 F CA 1.210 59.309 58.000 0.166 0.000 1.218 112 F CB -0.332 38.750 39.000 0.137 0.000 0.984 112 F HN -0.086 nan 8.300 nan 0.000 0.472 113 L N -0.068 121.303 121.223 0.246 0.000 2.083 113 L HA -0.190 4.176 4.340 0.043 0.000 0.209 113 L C 2.410 179.248 176.870 -0.053 0.000 1.083 113 L CA 1.456 56.355 54.840 0.099 0.000 0.752 113 L CB -0.674 41.454 42.059 0.114 0.000 0.899 113 L HN 0.164 nan 8.230 nan 0.000 0.433 114 E N 0.567 120.736 120.200 -0.050 0.000 2.051 114 E HA -0.192 4.183 4.350 0.043 0.000 0.192 114 E C 2.290 178.778 176.600 -0.187 0.000 0.991 114 E CA 1.419 57.766 56.400 -0.089 0.000 0.799 114 E CB 0.026 29.695 29.700 -0.052 0.000 0.748 114 E HN 0.227 nan 8.360 nan 0.000 0.449 115 R N -0.433 119.895 120.500 -0.286 0.000 2.092 115 R HA -0.100 4.266 4.340 0.043 0.000 0.231 115 R C 2.346 178.201 176.300 -0.742 0.000 1.119 115 R CA 1.098 56.888 56.100 -0.516 0.000 0.970 115 R CB -0.406 29.492 30.300 -0.670 0.000 0.864 115 R HN 0.200 nan 8.270 nan 0.000 0.440 116 L N 1.571 122.366 121.223 -0.713 0.000 2.093 116 L HA -0.132 4.234 4.340 0.043 0.000 0.208 116 L C 2.139 178.856 176.870 -0.255 0.000 1.085 116 L CA 1.818 56.367 54.840 -0.484 0.000 0.755 116 L CB -0.346 41.585 42.059 -0.214 0.000 0.904 116 L HN -0.058 nan 8.230 nan 0.000 0.435 117 K N -1.373 118.904 120.400 -0.205 0.000 2.097 117 K HA -0.160 4.185 4.320 0.043 0.000 0.206 117 K C 1.848 178.372 176.600 -0.128 0.000 1.049 117 K CA 1.864 58.068 56.287 -0.138 0.000 0.933 117 K CB -0.144 32.290 32.500 -0.109 0.000 0.717 117 K HN 0.411 nan 8.250 nan 0.000 0.442 118 T N 1.325 115.785 114.554 -0.158 0.000 2.708 118 T HA -0.105 4.271 4.350 0.043 0.000 0.266 118 T C 1.777 176.421 174.700 -0.093 0.000 1.037 118 T CA 1.488 63.516 62.100 -0.121 0.000 1.146 118 T CB -0.141 68.641 68.868 -0.144 0.000 0.865 118 T HN 0.184 nan 8.240 nan 0.000 0.435 119 I N 0.714 121.207 120.570 -0.128 0.000 2.226 119 I HA -0.150 4.046 4.170 0.043 0.000 0.245 119 I C 2.404 178.544 176.117 0.039 0.000 1.100 119 I CA 0.967 62.246 61.300 -0.034 0.000 1.374 119 I CB -0.325 37.664 38.000 -0.019 0.000 1.057 119 I HN 0.210 nan 8.210 nan 0.000 0.413 120 M N -0.171 119.425 119.600 -0.007 0.000 2.319 120 M HA -0.119 4.386 4.480 0.043 0.000 0.265 120 M C 2.290 178.613 176.300 0.039 0.000 1.068 120 M CA 1.370 56.674 55.300 0.007 0.000 1.118 120 M CB -1.234 31.323 32.600 -0.072 0.000 1.395 120 M HN 0.192 nan 8.290 nan 0.000 0.435 121 R N 0.482 120.985 120.500 0.004 0.000 2.075 121 R HA -0.134 4.232 4.340 0.043 0.000 0.232 121 R C 1.941 178.289 176.300 0.081 0.000 1.126 121 R CA 1.432 57.549 56.100 0.028 0.000 0.963 121 R CB 0.075 30.364 30.300 -0.017 0.000 0.858 121 R HN 0.444 nan 8.270 nan 0.000 0.435 122 E N -0.104 120.128 120.200 0.053 0.000 2.106 122 E HA -0.146 4.230 4.350 0.043 0.000 0.192 122 E C 2.000 178.646 176.600 0.078 0.000 0.984 122 E CA 0.745 57.177 56.400 0.054 0.000 0.806 122 E CB 0.139 29.857 29.700 0.030 0.000 0.750 122 E HN 0.097 nan 8.360 nan 0.000 0.458 123 K N 0.411 120.877 120.400 0.110 0.000 2.002 123 K HA -0.179 4.167 4.320 0.043 0.000 0.209 123 K C 2.125 178.796 176.600 0.118 0.000 1.048 123 K CA 1.195 57.559 56.287 0.128 0.000 0.930 123 K CB -0.535 32.082 32.500 0.195 0.000 0.714 123 K HN 0.179 nan 8.250 nan 0.000 0.438 124 Y N 2.038 122.346 120.300 0.013 0.000 2.114 124 Y HA -0.247 4.328 4.550 0.042 0.000 0.282 124 Y C 2.334 178.234 175.900 -0.001 0.000 1.165 124 Y CA 1.928 60.026 58.100 -0.002 0.000 1.148 124 Y CB -0.352 38.098 38.460 -0.018 0.000 0.972 124 Y HN 0.034 nan 8.280 nan 0.000 0.504 125 S N -0.394 115.363 115.700 0.095 0.000 2.465 125 S HA -0.187 4.309 4.470 0.043 0.000 0.241 125 S C 1.735 176.307 174.600 -0.047 0.000 1.000 125 S CA 1.295 59.504 58.200 0.014 0.000 0.964 125 S CB -0.276 62.954 63.200 0.050 0.000 0.763 125 S HN 0.351 nan 8.310 nan 0.000 0.512 126 K N 0.560 120.934 120.400 -0.042 0.000 2.366 126 K HA 0.029 4.374 4.320 0.043 0.000 0.198 126 K C 0.893 177.448 176.600 -0.076 0.000 1.044 126 K CA 0.784 57.047 56.287 -0.040 0.000 0.973 126 K CB 0.003 32.499 32.500 -0.007 0.000 0.767 126 K HN 0.564 nan 8.250 nan 0.000 0.475 127 c N -0.505 118.003 118.600 -0.152 0.000 2.742 127 c HA 0.407 5.003 4.570 0.043 0.000 0.283 127 c C 0.256 174.230 174.090 -0.194 0.000 1.451 127 c CA -0.802 55.430 56.329 -0.161 0.000 1.785 127 c CB -1.058 41.350 42.510 -0.170 0.000 2.664 127 c HN 0.154 nan 8.230 nan 0.000 0.544 128 S N -1.547 114.052 115.700 -0.169 0.000 2.690 128 S HA 0.163 4.659 4.470 0.043 0.000 0.227 128 S C -0.092 174.461 174.600 -0.078 0.000 0.750 128 S CA -0.160 57.961 58.200 -0.133 0.000 1.015 128 S CB -0.934 62.152 63.200 -0.190 0.000 1.556 128 S HN 0.356 nan 8.310 nan 0.000 0.487 129 S N 0.000 115.663 115.700 -0.061 0.000 2.498 129 S HA 0.000 4.496 4.470 0.043 0.000 0.327 129 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 129 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517