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 2d48_1_A DATA FIRST_RESID 1 DATA SEQUENCE HKcDITLQEI IKDLNSLTEQ 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 0.000 175.345 175.328 0.029 0.000 0.993 1 H CA 0.000 56.060 56.048 0.021 0.000 1.023 1 H CB 0.000 29.782 29.762 0.033 0.000 1.292 2 K N 0.354 120.869 120.400 0.192 0.000 2.103 2 K HA -0.020 4.301 4.320 0.001 0.000 0.207 2 K C 0.720 177.381 176.600 0.101 0.000 1.048 2 K CA 1.686 58.060 56.287 0.145 0.000 0.930 2 K CB -0.326 32.231 32.500 0.094 0.000 0.716 2 K HN 0.253 nan 8.250 nan 0.000 0.444 3 c N 2.297 120.924 118.600 0.045 0.000 2.742 3 c HA 0.245 4.816 4.570 0.001 0.000 0.283 3 c C 0.143 174.206 174.090 -0.045 0.000 1.451 3 c CA -1.204 55.113 56.329 -0.019 0.000 1.785 3 c CB -1.426 41.053 42.510 -0.052 0.000 2.664 3 c HN 0.453 nan 8.230 nan 0.000 0.544 4 D N 0.889 121.281 120.400 -0.014 0.000 2.378 4 D HA 0.075 4.716 4.640 0.001 0.000 0.238 4 D C 1.459 177.734 176.300 -0.042 0.000 1.180 4 D CA -0.037 53.936 54.000 -0.046 0.000 0.895 4 D CB 0.665 41.427 40.800 -0.063 0.000 1.192 4 D HN 0.473 nan 8.370 nan 0.000 0.438 5 I N -0.709 119.836 120.570 -0.042 0.000 2.850 5 I HA -0.141 4.029 4.170 0.001 0.000 0.266 5 I C 1.582 177.699 176.117 -0.001 0.000 1.257 5 I CA 0.659 61.952 61.300 -0.011 0.000 1.465 5 I CB -0.671 37.325 38.000 -0.008 0.000 1.091 5 I HN 0.230 nan 8.210 nan 0.000 0.467 6 T N 2.138 116.678 114.554 -0.023 0.000 2.778 6 T HA -0.120 4.230 4.350 0.001 0.000 0.269 6 T C 1.863 176.548 174.700 -0.025 0.000 1.050 6 T CA 1.751 63.833 62.100 -0.029 0.000 1.137 6 T CB -0.415 68.426 68.868 -0.045 0.000 0.860 6 T HN 0.424 nan 8.240 nan 0.000 0.468 7 L N 0.723 121.947 121.223 0.003 0.000 2.042 7 L HA -0.202 4.139 4.340 0.001 0.000 0.210 7 L C 2.864 179.795 176.870 0.102 0.000 1.076 7 L CA 1.524 56.397 54.840 0.056 0.000 0.749 7 L CB -0.618 41.515 42.059 0.124 0.000 0.893 7 L HN 0.257 nan 8.230 nan 0.000 0.432 8 Q N 0.228 120.110 119.800 0.136 0.000 2.079 8 Q HA -0.201 4.140 4.340 0.001 0.000 0.200 8 Q C 2.065 178.071 176.000 0.011 0.000 0.974 8 Q CA 1.489 57.352 55.803 0.100 0.000 0.840 8 Q CB -0.048 28.776 28.738 0.144 0.000 0.898 8 Q HN 0.324 nan 8.270 nan 0.000 0.430 9 E N 0.132 120.334 120.200 0.002 0.000 2.085 9 E HA -0.161 4.189 4.350 0.001 0.000 0.194 9 E C 2.099 178.676 176.600 -0.040 0.000 0.994 9 E CA 1.274 57.661 56.400 -0.022 0.000 0.801 9 E CB -0.250 29.441 29.700 -0.016 0.000 0.743 9 E HN 0.508 nan 8.360 nan 0.000 0.453 10 I N 0.692 121.239 120.570 -0.039 0.000 2.202 10 I HA -0.251 3.920 4.170 0.001 0.000 0.242 10 I C 2.454 178.536 176.117 -0.058 0.000 1.091 10 I CA 0.871 62.141 61.300 -0.050 0.000 1.368 10 I CB -0.222 37.739 38.000 -0.064 0.000 1.058 10 I HN 0.022 nan 8.210 nan 0.000 0.410 11 I N 0.706 121.243 120.570 -0.054 0.000 2.226 11 I HA -0.327 3.843 4.170 0.001 0.000 0.245 11 I C 2.604 178.653 176.117 -0.114 0.000 1.100 11 I CA 1.388 62.638 61.300 -0.084 0.000 1.374 11 I CB -0.356 37.581 38.000 -0.105 0.000 1.057 11 I HN 0.192 nan 8.210 nan 0.000 0.413 12 K N 0.940 121.272 120.400 -0.113 0.000 2.044 12 K HA -0.253 4.068 4.320 0.001 0.000 0.210 12 K C 1.656 178.127 176.600 -0.215 0.000 1.049 12 K CA 2.123 58.322 56.287 -0.146 0.000 0.927 12 K CB -0.038 32.391 32.500 -0.119 0.000 0.713 12 K HN 0.211 nan 8.250 nan 0.000 0.443 13 D N 0.430 120.709 120.400 -0.202 0.000 2.183 13 D HA -0.083 4.558 4.640 0.001 0.000 0.203 13 D C 1.935 178.097 176.300 -0.229 0.000 0.969 13 D CA 0.763 54.587 54.000 -0.293 0.000 0.842 13 D CB -0.000 40.702 40.800 -0.164 0.000 0.957 13 D HN 0.233 nan 8.370 nan 0.000 0.484 14 L N 0.784 121.926 121.223 -0.134 0.000 2.083 14 L HA -0.157 4.184 4.340 0.001 0.000 0.209 14 L C 2.034 178.833 176.870 -0.118 0.000 1.083 14 L CA 0.755 55.537 54.840 -0.097 0.000 0.752 14 L CB -0.318 41.698 42.059 -0.073 0.000 0.899 14 L HN -0.018 nan 8.230 nan 0.000 0.433 15 N N -0.408 118.206 118.700 -0.144 0.000 2.120 15 N HA -0.147 4.594 4.740 0.001 0.000 0.188 15 N C 2.034 177.452 175.510 -0.153 0.000 1.024 15 N CA 1.594 54.563 53.050 -0.135 0.000 0.852 15 N CB -0.324 38.082 38.487 -0.135 0.000 1.003 15 N HN 0.175 nan 8.380 nan 0.000 0.424 16 S N 1.050 116.595 115.700 -0.259 0.000 2.368 16 S HA 0.007 4.478 4.470 0.001 0.000 0.225 16 S C 2.105 176.618 174.600 -0.144 0.000 1.030 16 S CA 0.633 58.645 58.200 -0.312 0.000 0.999 16 S CB -0.233 62.454 63.200 -0.856 0.000 0.844 16 S HN 0.245 nan 8.310 nan 0.000 0.459 17 L N 1.301 122.452 121.223 -0.120 0.000 2.201 17 L HA -0.066 4.275 4.340 0.001 0.000 0.212 17 L C 2.392 179.266 176.870 0.008 0.000 1.105 17 L CA 1.322 56.169 54.840 0.012 0.000 0.775 17 L CB -0.706 41.364 42.059 0.018 0.000 0.913 17 L HN 0.445 nan 8.230 nan 0.000 0.440 18 T N -4.981 109.558 114.554 -0.025 0.000 3.107 18 T HA 0.055 4.406 4.350 0.001 0.000 0.249 18 T C 1.245 175.939 174.700 -0.010 0.000 1.096 18 T CA -0.046 62.044 62.100 -0.017 0.000 1.012 18 T CB 0.028 68.875 68.868 -0.034 0.000 0.977 18 T HN 0.309 nan 8.240 nan 0.000 0.527 19 E N 1.171 121.369 120.200 -0.005 0.000 2.285 19 E HA 0.027 4.378 4.350 0.001 0.000 0.194 19 E C 0.719 177.334 176.600 0.026 0.000 0.997 19 E CA 0.400 56.804 56.400 0.008 0.000 0.845 19 E CB 0.074 29.780 29.700 0.011 0.000 0.782 19 E HN 0.613 nan 8.360 nan 0.000 0.491 20 Q N 1.489 121.311 119.800 0.036 0.000 2.288 20 Q HA 0.161 4.502 4.340 0.001 0.000 0.258 20 Q C -0.350 175.675 176.000 0.041 0.000 0.957 20 Q CA 0.221 56.053 55.803 0.049 0.000 0.919 20 Q CB 1.137 29.914 28.738 0.065 0.000 1.185 20 Q HN -0.072 nan 8.270 nan 0.000 0.408 21 K N 2.410 122.836 120.400 0.044 0.000 2.626 21 K HA 0.334 4.655 4.320 0.001 0.000 0.223 21 K C -1.282 175.347 176.600 0.048 0.000 0.992 21 K CA -0.058 56.254 56.287 0.040 0.000 1.024 21 K CB 0.914 33.432 32.500 0.031 0.000 1.225 21 K HN 0.430 nan 8.250 nan 0.000 0.498 22 T N 2.549 117.137 114.554 0.058 0.000 2.888 22 T HA 0.188 4.538 4.350 0.001 0.000 0.288 22 T C 0.732 175.469 174.700 0.061 0.000 1.063 22 T CA -0.761 61.378 62.100 0.065 0.000 1.010 22 T CB 1.225 70.147 68.868 0.090 0.000 1.214 22 T HN 0.399 nan 8.240 nan 0.000 0.533 23 L N 0.924 122.180 121.223 0.054 0.000 2.081 23 L HA -0.079 4.262 4.340 0.001 0.000 0.212 23 L C 2.526 179.427 176.870 0.052 0.000 1.080 23 L CA 1.820 56.685 54.840 0.043 0.000 0.754 23 L CB -0.519 41.557 42.059 0.028 0.000 0.893 23 L HN 0.885 nan 8.230 nan 0.000 0.433 24 c N -0.865 117.785 118.600 0.083 0.000 2.446 24 c HA -0.134 4.437 4.570 0.001 0.000 0.277 24 c C 2.907 177.106 174.090 0.181 0.000 1.275 24 c CA 1.410 57.815 56.329 0.126 0.000 1.727 24 c CB -1.067 41.575 42.510 0.220 0.000 2.010 24 c HN 0.763 nan 8.230 nan 0.000 0.486 25 T N -1.907 112.720 114.554 0.120 0.000 3.072 25 T HA -0.027 4.324 4.350 0.001 0.000 0.266 25 T C 1.301 176.037 174.700 0.060 0.000 1.127 25 T CA 1.100 63.240 62.100 0.067 0.000 1.107 25 T CB -0.368 68.524 68.868 0.040 0.000 0.910 25 T HN 0.526 nan 8.240 nan 0.000 0.513 26 E N 0.676 120.918 120.200 0.071 0.000 2.474 26 E HA 0.281 4.632 4.350 0.001 0.000 0.194 26 E C 0.704 177.352 176.600 0.082 0.000 1.041 26 E CA -0.088 56.350 56.400 0.064 0.000 0.874 26 E CB 0.032 29.762 29.700 0.049 0.000 0.914 26 E HN 0.601 nan 8.360 nan 0.000 0.498 27 L N 1.341 122.629 121.223 0.108 0.000 2.472 27 L HA 0.084 4.425 4.340 0.001 0.000 0.260 27 L C 1.118 178.130 176.870 0.236 0.000 1.209 27 L CA -0.016 54.895 54.840 0.119 0.000 0.817 27 L CB 0.282 42.309 42.059 -0.054 0.000 1.106 27 L HN -0.019 nan 8.230 nan 0.000 0.479 28 T N -1.026 113.663 114.554 0.225 0.000 2.936 28 T HA 0.708 5.059 4.350 0.001 0.000 0.282 28 T C -0.328 174.518 174.700 0.243 0.000 1.003 28 T CA -0.737 61.480 62.100 0.194 0.000 1.005 28 T CB 1.903 70.845 68.868 0.123 0.000 1.097 28 T HN 0.492 nan 8.240 nan 0.000 0.532 29 V N -2.322 117.651 119.914 0.099 0.000 3.078 29 V HA 0.684 4.805 4.120 0.001 0.000 0.311 29 V C -0.057 176.007 176.094 -0.050 0.000 1.138 29 V CA -1.113 61.176 62.300 -0.018 0.000 1.007 29 V CB 1.356 32.980 31.823 -0.331 0.000 1.045 29 V HN 1.009 nan 8.190 nan 0.000 0.432 30 T N 2.159 116.667 114.554 -0.078 0.000 2.853 30 T HA 0.120 4.471 4.350 0.001 0.000 0.298 30 T C -0.077 174.610 174.700 -0.021 0.000 0.978 30 T CA 0.677 62.755 62.100 -0.036 0.000 1.152 30 T CB 0.097 68.943 68.868 -0.036 0.000 0.914 30 T HN 0.954 nan 8.240 nan 0.000 0.539 31 D N 3.619 124.058 120.400 0.065 0.000 2.470 31 D HA 0.052 4.693 4.640 0.001 0.000 0.226 31 D C 1.667 177.998 176.300 0.052 0.000 1.196 31 D CA -0.704 53.394 54.000 0.164 0.000 0.979 31 D CB -0.233 40.669 40.800 0.170 0.000 1.059 31 D HN 0.625 nan 8.370 nan 0.000 0.515 32 I N -0.635 119.912 120.570 -0.038 0.000 2.502 32 I HA -0.218 3.952 4.170 0.001 0.000 0.258 32 I C 0.695 176.584 176.117 -0.381 0.000 1.172 32 I CA 1.144 62.284 61.300 -0.266 0.000 1.430 32 I CB -0.461 37.287 38.000 -0.420 0.000 1.086 32 I HN 0.036 nan 8.210 nan 0.000 0.440 33 F N 1.706 121.700 119.950 0.073 0.000 2.773 33 F HA 0.386 4.914 4.527 0.002 0.000 0.304 33 F C 2.322 178.131 175.800 0.014 0.000 1.129 33 F CA 0.332 58.333 58.000 0.001 0.000 1.378 33 F CB -0.501 38.463 39.000 -0.060 0.000 1.095 33 F HN 0.096 nan 8.300 nan 0.000 0.565 34 A N 0.131 123.027 122.820 0.126 0.000 2.275 34 A HA 0.548 4.869 4.320 0.001 0.000 0.212 34 A C 1.496 179.112 177.584 0.054 0.000 1.201 34 A CA 0.265 52.355 52.037 0.089 0.000 0.843 34 A CB -0.756 18.289 19.000 0.074 0.000 0.873 34 A HN 0.149 nan 8.150 nan 0.000 0.492 35 A N 0.325 123.169 122.820 0.039 0.000 2.466 35 A HA 0.385 4.706 4.320 0.001 0.000 0.238 35 A C 1.190 178.791 177.584 0.028 0.000 1.074 35 A CA 0.367 52.416 52.037 0.020 0.000 0.774 35 A CB 0.038 19.037 19.000 -0.001 0.000 1.015 35 A HN 0.708 nan 8.150 nan 0.000 0.498 36 S N 0.711 116.421 115.700 0.018 0.000 2.881 36 S HA 0.140 4.610 4.470 0.001 0.000 0.228 36 S C 0.252 174.858 174.600 0.011 0.000 0.965 36 S CA 0.357 58.566 58.200 0.015 0.000 0.998 36 S CB -1.085 62.121 63.200 0.010 0.000 0.795 36 S HN 1.020 nan 8.310 nan 0.000 0.518 37 K N 0.487 120.894 120.400 0.012 0.000 3.653 37 K HA -0.224 4.097 4.320 0.001 0.000 0.275 37 K C -1.327 175.270 176.600 -0.005 0.000 0.962 37 K CA 1.023 57.315 56.287 0.008 0.000 0.773 37 K CB -2.947 29.567 32.500 0.024 0.000 1.463 37 K HN 0.551 nan 8.250 nan 0.000 0.450 38 N N 0.676 119.369 118.700 -0.011 0.000 3.091 38 N HA 0.291 5.032 4.740 0.001 0.000 0.255 38 N C -1.275 174.220 175.510 -0.024 0.000 1.204 38 N CA -0.653 52.388 53.050 -0.015 0.000 0.990 38 N CB 1.905 40.385 38.487 -0.010 0.000 1.260 38 N HN 0.376 nan 8.380 nan 0.000 0.502 39 T N -0.482 114.052 114.554 -0.033 0.000 3.097 39 T HA 0.334 4.684 4.350 0.001 0.000 0.332 39 T C -0.231 174.428 174.700 -0.069 0.000 1.269 39 T CA -0.799 61.271 62.100 -0.049 0.000 1.076 39 T CB 1.294 70.127 68.868 -0.059 0.000 1.209 39 T HN 0.527 nan 8.240 nan 0.000 0.474 40 T N 0.525 115.037 114.554 -0.070 0.000 2.734 40 T HA 0.207 4.557 4.350 0.001 0.000 0.314 40 T C 1.285 175.888 174.700 -0.163 0.000 1.057 40 T CA -0.276 61.771 62.100 -0.088 0.000 1.047 40 T CB 0.692 69.523 68.868 -0.061 0.000 0.991 40 T HN 0.666 nan 8.240 nan 0.000 0.540 41 E N 0.255 120.335 120.200 -0.200 0.000 2.110 41 E HA -0.154 4.197 4.350 0.001 0.000 0.193 41 E C 2.124 178.394 176.600 -0.551 0.000 0.988 41 E CA 1.109 57.258 56.400 -0.419 0.000 0.804 41 E CB -0.023 29.500 29.700 -0.296 0.000 0.745 41 E HN 0.624 nan 8.360 nan 0.000 0.458 42 K N 0.274 120.555 120.400 -0.200 0.000 2.103 42 K HA -0.165 4.156 4.320 0.001 0.000 0.204 42 K C 2.130 178.715 176.600 -0.025 0.000 1.052 42 K CA 1.175 57.450 56.287 -0.020 0.000 0.945 42 K CB -0.036 32.484 32.500 0.035 0.000 0.722 42 K HN 0.089 nan 8.250 nan 0.000 0.443 43 E N 0.211 120.370 120.200 -0.070 0.000 2.106 43 E HA -0.141 4.210 4.350 0.001 0.000 0.192 43 E C 1.520 178.070 176.600 -0.084 0.000 0.984 43 E CA 1.350 57.722 56.400 -0.046 0.000 0.806 43 E CB 0.165 29.840 29.700 -0.042 0.000 0.750 43 E HN 0.104 nan 8.360 nan 0.000 0.458 44 T N 0.354 114.801 114.554 -0.180 0.000 2.746 44 T HA -0.116 4.234 4.350 0.001 0.000 0.267 44 T C 1.202 175.851 174.700 -0.085 0.000 1.039 44 T CA 1.159 63.150 62.100 -0.181 0.000 1.142 44 T CB -0.299 68.415 68.868 -0.256 0.000 0.866 44 T HN 0.169 nan 8.240 nan 0.000 0.444 45 F N 0.944 120.867 119.950 -0.045 0.000 2.126 45 F HA -0.090 4.438 4.527 0.001 0.000 0.299 45 F C 2.856 178.538 175.800 -0.197 0.000 1.096 45 F CA -0.192 57.757 58.000 -0.086 0.000 1.255 45 F CB -1.584 37.385 39.000 -0.051 0.000 0.997 45 F HN 0.268 nan 8.300 nan 0.000 0.479 46 c N 0.989 119.599 118.600 0.016 0.000 2.429 46 c HA -0.150 4.421 4.570 0.001 0.000 0.277 46 c C 2.967 176.936 174.090 -0.202 0.000 1.262 46 c CA 0.926 57.183 56.329 -0.120 0.000 1.733 46 c CB -1.098 41.458 42.510 0.076 0.000 2.010 46 c HN 0.437 nan 8.230 nan 0.000 0.483 47 R N 0.813 121.257 120.500 -0.093 0.000 2.083 47 R HA -0.091 4.250 4.340 0.001 0.000 0.237 47 R C 2.521 178.768 176.300 -0.088 0.000 1.137 47 R CA 1.822 57.871 56.100 -0.085 0.000 0.951 47 R CB -0.591 29.653 30.300 -0.092 0.000 0.851 47 R HN 0.618 nan 8.270 nan 0.000 0.434 48 A N 1.085 123.879 122.820 -0.043 0.000 1.902 48 A HA -0.092 4.228 4.320 0.001 0.000 0.217 48 A C 2.357 179.905 177.584 -0.060 0.000 1.181 48 A CA 1.658 53.760 52.037 0.109 0.000 0.623 48 A CB -0.691 18.413 19.000 0.174 0.000 0.818 48 A HN 0.410 nan 8.150 nan 0.000 0.443 49 A N -1.121 121.496 122.820 -0.339 0.000 1.930 49 A HA -0.049 4.272 4.320 0.001 0.000 0.217 49 A C 2.289 179.586 177.584 -0.479 0.000 1.175 49 A CA 2.206 53.822 52.037 -0.702 0.000 0.627 49 A CB -1.174 16.730 19.000 -1.826 0.000 0.815 49 A HN 0.423 nan 8.150 nan 0.000 0.443 50 T N 0.083 114.429 114.554 -0.347 0.000 2.674 50 T HA -0.153 4.198 4.350 0.001 0.000 0.265 50 T C 2.038 176.711 174.700 -0.045 0.000 1.039 50 T CA 2.259 64.363 62.100 0.006 0.000 1.150 50 T CB -0.774 68.126 68.868 0.052 0.000 0.864 50 T HN 0.644 nan 8.240 nan 0.000 0.427 51 V N 0.323 120.170 119.914 -0.112 0.000 2.515 51 V HA -0.006 4.114 4.120 0.001 0.000 0.250 51 V C 2.269 178.265 176.094 -0.163 0.000 1.058 51 V CA 1.417 63.613 62.300 -0.173 0.000 1.064 51 V CB -1.130 30.503 31.823 -0.318 0.000 0.675 51 V HN 0.427 nan 8.190 nan 0.000 0.461 52 L N -0.216 120.934 121.223 -0.121 0.000 2.156 52 L HA -0.002 4.338 4.340 0.001 0.000 0.208 52 L C 2.956 179.805 176.870 -0.035 0.000 1.095 52 L CA 1.874 56.707 54.840 -0.013 0.000 0.770 52 L CB -0.552 41.555 42.059 0.080 0.000 0.914 52 L HN 0.295 nan 8.230 nan 0.000 0.439 53 R N 0.152 120.575 120.500 -0.127 0.000 2.092 53 R HA -0.168 4.173 4.340 0.001 0.000 0.231 53 R C 2.291 178.206 176.300 -0.642 0.000 1.119 53 R CA 1.282 57.081 56.100 -0.502 0.000 0.970 53 R CB -0.005 30.277 30.300 -0.030 0.000 0.864 53 R HN 0.401 nan 8.270 nan 0.000 0.440 54 Q N -0.738 118.845 119.800 -0.362 0.000 2.084 54 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 54 Q C 1.842 177.524 176.000 -0.529 0.000 0.978 54 Q CA 1.802 57.301 55.803 -0.506 0.000 0.844 54 Q CB -0.201 28.361 28.738 -0.292 0.000 0.898 54 Q HN 0.310 nan 8.270 nan 0.000 0.426 55 F N 0.784 120.546 119.950 -0.313 0.000 2.075 55 F HA -0.280 4.248 4.527 0.001 0.000 0.297 55 F C 2.243 178.054 175.800 0.018 0.000 1.113 55 F CA 1.723 59.693 58.000 -0.051 0.000 1.218 55 F CB -0.412 38.618 39.000 0.050 0.000 0.984 55 F HN 0.190 nan 8.300 nan 0.000 0.472 56 Y N -1.007 119.470 120.300 0.295 0.000 2.352 56 Y HA 0.028 4.579 4.550 0.002 0.000 0.292 56 Y C 2.176 178.104 175.900 0.048 0.000 1.136 56 Y CA 0.883 59.109 58.100 0.211 0.000 1.227 56 Y CB -1.782 36.788 38.460 0.183 0.000 0.991 56 Y HN -0.029 nan 8.280 nan 0.000 0.545 57 S N -0.031 115.525 115.700 -0.241 0.000 2.368 57 S HA -0.165 4.306 4.470 0.001 0.000 0.224 57 S C 1.574 176.140 174.600 -0.057 0.000 1.029 57 S CA 1.584 59.697 58.200 -0.145 0.000 0.988 57 S CB -0.566 62.422 63.200 -0.354 0.000 0.838 57 S HN 0.760 nan 8.310 nan 0.000 0.462 58 H N -1.058 117.846 119.070 -0.276 0.000 2.512 58 H HA 0.136 4.693 4.556 0.001 0.000 0.279 58 H C 1.201 176.216 175.328 -0.523 0.000 0.999 58 H CA 0.782 56.555 56.048 -0.460 0.000 1.283 58 H CB 0.276 29.608 29.762 -0.717 0.000 1.421 58 H HN 0.374 nan 8.280 nan 0.000 0.554 59 H N -0.762 118.280 119.070 -0.047 0.000 3.058 59 H HA 0.039 4.596 4.556 0.002 0.000 0.266 59 H C 1.543 176.964 175.328 0.155 0.000 1.135 59 H CA 0.069 56.078 56.048 -0.064 0.000 1.174 59 H CB 0.713 30.253 29.762 -0.370 0.000 1.581 59 H HN 0.460 nan 8.280 nan 0.000 0.553 60 E N 1.912 122.277 120.200 0.275 0.000 2.160 60 E HA -0.132 4.218 4.350 0.001 0.000 0.195 60 E C 0.852 177.679 176.600 0.379 0.000 0.991 60 E CA 1.117 57.717 56.400 0.333 0.000 0.810 60 E CB 0.288 30.125 29.700 0.228 0.000 0.742 60 E HN 0.179 nan 8.360 nan 0.000 0.466 61 K N 0.760 121.286 120.400 0.211 0.000 2.537 61 K HA 0.068 4.389 4.320 0.001 0.000 0.206 61 K C -0.477 176.158 176.600 0.058 0.000 1.041 61 K CA -0.228 56.135 56.287 0.127 0.000 1.090 61 K CB 0.619 33.173 32.500 0.089 0.000 0.833 61 K HN 0.068 nan 8.250 nan 0.000 0.493 62 D N 2.079 122.525 120.400 0.077 0.000 2.383 62 D HA -0.031 4.610 4.640 0.001 0.000 0.252 62 D C 1.158 177.445 176.300 -0.020 0.000 1.166 62 D CA 0.339 54.373 54.000 0.057 0.000 0.879 62 D CB 1.522 42.426 40.800 0.174 0.000 1.164 62 D HN 0.205 nan 8.370 nan 0.000 0.462 63 T N 1.923 116.463 114.554 -0.025 0.000 2.977 63 T HA -0.121 4.230 4.350 0.001 0.000 0.271 63 T C 1.656 176.325 174.700 -0.052 0.000 1.105 63 T CA 0.739 62.808 62.100 -0.052 0.000 1.116 63 T CB -0.020 68.824 68.868 -0.039 0.000 0.878 63 T HN 0.407 nan 8.240 nan 0.000 0.509 64 R N -0.310 120.171 120.500 -0.031 0.000 2.189 64 R HA 0.143 4.484 4.340 0.001 0.000 0.218 64 R C 2.089 178.367 176.300 -0.037 0.000 1.074 64 R CA 1.137 57.222 56.100 -0.026 0.000 0.991 64 R CB -0.402 29.890 30.300 -0.014 0.000 0.883 64 R HN 0.458 nan 8.270 nan 0.000 0.457 65 c N -0.664 117.889 118.600 -0.078 0.000 2.689 65 c HA 0.226 4.797 4.570 0.001 0.000 0.336 65 c C 2.230 176.110 174.090 -0.350 0.000 1.304 65 c CA -0.342 55.919 56.329 -0.114 0.000 1.860 65 c CB -0.313 42.183 42.510 -0.024 0.000 2.405 65 c HN 0.386 nan 8.230 nan 0.000 0.557 66 L N 1.410 122.397 121.223 -0.393 0.000 2.131 66 L HA 0.140 4.481 4.340 0.001 0.000 0.210 66 L C 1.363 178.184 176.870 -0.081 0.000 1.092 66 L CA 1.576 56.188 54.840 -0.380 0.000 0.759 66 L CB -0.751 41.165 42.059 -0.240 0.000 0.903 66 L HN 0.616 nan 8.230 nan 0.000 0.435 67 G N -2.276 106.485 108.800 -0.064 0.000 2.675 67 G HA2 -0.009 3.952 3.960 0.001 0.000 0.686 67 G HA3 -0.009 3.952 3.960 0.001 0.000 0.686 67 G C 0.212 175.098 174.900 -0.025 0.000 1.215 67 G CA -0.368 44.741 45.100 0.015 0.000 0.777 67 G HN 0.166 nan 8.290 nan 0.000 0.638 68 A N 0.461 123.282 122.820 0.001 0.000 1.924 68 A HA 0.587 4.908 4.320 0.001 0.000 0.211 68 A C 1.872 179.461 177.584 0.008 0.000 1.198 68 A CA 2.393 54.421 52.037 -0.015 0.000 0.657 68 A CB -0.468 18.529 19.000 -0.005 0.000 0.852 68 A HN 2.434 nan 8.150 nan 0.000 0.454 69 T N -4.007 110.575 114.554 0.047 0.000 2.881 69 T HA 0.617 4.967 4.350 0.001 0.000 0.278 69 T C 1.235 176.007 174.700 0.120 0.000 0.982 69 T CA -0.028 62.110 62.100 0.064 0.000 0.989 69 T CB 1.466 70.371 68.868 0.062 0.000 1.058 69 T HN 0.546 nan 8.240 nan 0.000 0.529 70 A N 0.103 122.993 122.820 0.117 0.000 1.883 70 A HA -0.155 4.166 4.320 0.001 0.000 0.217 70 A C 2.404 180.101 177.584 0.189 0.000 1.186 70 A CA 2.057 54.195 52.037 0.168 0.000 0.624 70 A CB -1.288 17.774 19.000 0.104 0.000 0.822 70 A HN 0.981 nan 8.150 nan 0.000 0.444 71 Q N -0.761 119.120 119.800 0.136 0.000 2.084 71 Q HA -0.262 4.079 4.340 0.001 0.000 0.202 71 Q C 2.245 178.358 176.000 0.188 0.000 0.978 71 Q CA 1.870 57.762 55.803 0.149 0.000 0.844 71 Q CB -0.164 28.634 28.738 0.100 0.000 0.898 71 Q HN 0.815 nan 8.270 nan 0.000 0.426 72 Q N -0.687 119.214 119.800 0.170 0.000 2.084 72 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 72 Q C 1.891 178.047 176.000 0.259 0.000 0.978 72 Q CA 1.371 57.278 55.803 0.174 0.000 0.844 72 Q CB -0.182 28.633 28.738 0.128 0.000 0.898 72 Q HN 0.356 nan 8.270 nan 0.000 0.426 73 F N 0.717 120.727 119.950 0.101 0.000 2.146 73 F HA -0.194 4.334 4.527 0.001 0.000 0.298 73 F C 2.215 178.104 175.800 0.148 0.000 1.096 73 F CA 1.883 59.953 58.000 0.117 0.000 1.275 73 F CB -0.619 38.432 39.000 0.086 0.000 1.008 73 F HN 0.159 nan 8.300 nan 0.000 0.480 74 H N 0.187 119.261 119.070 0.006 0.000 2.319 74 H HA -0.088 4.468 4.556 0.001 0.000 0.299 74 H C 2.417 177.691 175.328 -0.089 0.000 1.092 74 H CA 2.304 58.272 56.048 -0.133 0.000 1.302 74 H CB -0.183 29.545 29.762 -0.055 0.000 1.373 74 H HN 0.195 nan 8.280 nan 0.000 0.497 75 R N -1.308 119.162 120.500 -0.050 0.000 2.092 75 R HA -0.133 4.208 4.340 0.001 0.000 0.231 75 R C 2.285 178.547 176.300 -0.064 0.000 1.119 75 R CA 1.344 57.390 56.100 -0.089 0.000 0.970 75 R CB -0.421 29.913 30.300 0.058 0.000 0.864 75 R HN 0.498 nan 8.270 nan 0.000 0.440 76 H N 1.388 120.433 119.070 -0.043 0.000 2.293 76 H HA -0.065 4.491 4.556 0.001 0.000 0.300 76 H C 1.665 176.930 175.328 -0.106 0.000 1.082 76 H CA 1.830 57.879 56.048 0.001 0.000 1.308 76 H CB 0.167 30.007 29.762 0.130 0.000 1.375 76 H HN -0.022 nan 8.280 nan 0.000 0.495 77 K N -0.059 120.152 120.400 -0.315 0.000 2.103 77 K HA -0.180 4.141 4.320 0.001 0.000 0.207 77 K C 2.421 178.722 176.600 -0.497 0.000 1.048 77 K CA 1.709 57.733 56.287 -0.438 0.000 0.930 77 K CB -0.066 32.140 32.500 -0.490 0.000 0.716 77 K HN 0.526 nan 8.250 nan 0.000 0.444 78 Q N 0.596 120.052 119.800 -0.572 0.000 2.050 78 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 78 Q C 2.273 177.876 176.000 -0.662 0.000 0.980 78 Q CA 1.170 56.511 55.803 -0.770 0.000 0.840 78 Q CB -0.199 28.127 28.738 -0.687 0.000 0.898 78 Q HN 0.219 nan 8.270 nan 0.000 0.424 79 L N 0.790 121.824 121.223 -0.316 0.000 1.989 79 L HA -0.229 4.112 4.340 0.001 0.000 0.211 79 L C 2.063 178.851 176.870 -0.136 0.000 1.071 79 L CA 1.583 56.359 54.840 -0.106 0.000 0.749 79 L CB -0.377 41.669 42.059 -0.021 0.000 0.890 79 L HN 0.187 nan 8.230 nan 0.000 0.431 80 I N -0.302 120.107 120.570 -0.269 0.000 2.252 80 I HA -0.251 3.920 4.170 0.001 0.000 0.245 80 I C 2.706 178.678 176.117 -0.243 0.000 1.102 80 I CA 1.490 62.667 61.300 -0.204 0.000 1.385 80 I CB -1.336 36.503 38.000 -0.268 0.000 1.064 80 I HN 0.455 nan 8.210 nan 0.000 0.414 81 R N 0.549 120.849 120.500 -0.334 0.000 2.081 81 R HA -0.200 4.141 4.340 0.001 0.000 0.235 81 R C 2.383 178.580 176.300 -0.171 0.000 1.131 81 R CA 1.673 57.585 56.100 -0.314 0.000 0.960 81 R CB -0.234 29.805 30.300 -0.435 0.000 0.856 81 R HN 0.096 nan 8.270 nan 0.000 0.436 82 F N 0.903 120.789 119.950 -0.108 0.000 2.186 82 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 82 F C 2.131 177.899 175.800 -0.053 0.000 1.090 82 F CA 0.694 58.651 58.000 -0.072 0.000 1.307 82 F CB -0.666 38.298 39.000 -0.060 0.000 1.019 82 F HN 0.007 nan 8.300 nan 0.000 0.489 83 L N -0.280 121.017 121.223 0.123 0.000 2.046 83 L HA -0.227 4.114 4.340 0.001 0.000 0.208 83 L C 2.363 179.265 176.870 0.052 0.000 1.077 83 L CA 1.400 56.315 54.840 0.125 0.000 0.747 83 L CB -0.574 41.606 42.059 0.200 0.000 0.896 83 L HN 0.080 nan 8.230 nan 0.000 0.432 84 K N -0.345 119.944 120.400 -0.185 0.000 2.057 84 K HA -0.202 4.119 4.320 0.001 0.000 0.206 84 K C 2.251 178.830 176.600 -0.035 0.000 1.050 84 K CA 1.207 57.314 56.287 -0.300 0.000 0.935 84 K CB -0.128 32.087 32.500 -0.474 0.000 0.715 84 K HN 0.151 nan 8.250 nan 0.000 0.439 85 R N 0.968 121.474 120.500 0.010 0.000 2.075 85 R HA -0.103 4.238 4.340 0.001 0.000 0.232 85 R C 2.306 178.644 176.300 0.064 0.000 1.126 85 R CA 0.863 56.995 56.100 0.052 0.000 0.963 85 R CB -0.213 30.138 30.300 0.085 0.000 0.858 85 R HN 0.096 nan 8.270 nan 0.000 0.435 86 L N 1.117 122.383 121.223 0.072 0.000 2.042 86 L HA -0.163 4.178 4.340 0.001 0.000 0.210 86 L C 1.563 178.467 176.870 0.056 0.000 1.076 86 L CA 2.250 57.121 54.840 0.051 0.000 0.749 86 L CB -0.691 41.407 42.059 0.065 0.000 0.893 86 L HN 0.185 nan 8.230 nan 0.000 0.432 87 D N -0.760 119.709 120.400 0.115 0.000 2.117 87 D HA -0.237 4.403 4.640 0.001 0.000 0.198 87 D C 2.390 178.811 176.300 0.202 0.000 0.982 87 D CA 1.333 55.418 54.000 0.142 0.000 0.828 87 D CB -0.135 40.888 40.800 0.371 0.000 0.967 87 D HN 0.373 nan 8.370 nan 0.000 0.464 88 R N 0.157 120.798 120.500 0.236 0.000 2.091 88 R HA -0.158 4.183 4.340 0.001 0.000 0.238 88 R C 1.687 178.092 176.300 0.174 0.000 1.136 88 R CA 1.544 57.795 56.100 0.252 0.000 0.959 88 R CB -0.234 30.154 30.300 0.146 0.000 0.856 88 R HN 0.155 nan 8.270 nan 0.000 0.437 89 N N 0.785 119.533 118.700 0.081 0.000 2.142 89 N HA -0.118 4.622 4.740 0.001 0.000 0.186 89 N C 1.941 177.422 175.510 -0.048 0.000 1.023 89 N CA 1.221 54.281 53.050 0.016 0.000 0.852 89 N CB -0.203 38.273 38.487 -0.019 0.000 0.998 89 N HN 0.258 nan 8.380 nan 0.000 0.424 90 L N -0.808 120.359 121.223 -0.093 0.000 2.017 90 L HA -0.141 4.200 4.340 0.001 0.000 0.208 90 L C 2.194 178.992 176.870 -0.120 0.000 1.073 90 L CA 1.203 55.919 54.840 -0.207 0.000 0.745 90 L CB -0.445 41.475 42.059 -0.231 0.000 0.894 90 L HN 0.240 nan 8.230 nan 0.000 0.432 91 W N -0.180 121.142 121.300 0.036 0.000 2.363 91 W HA -0.130 4.531 4.660 0.002 0.000 0.296 91 W C 2.475 179.017 176.519 0.039 0.000 1.212 91 W CA 0.802 58.178 57.345 0.052 0.000 1.260 91 W CB -0.585 28.909 29.460 0.056 0.000 1.131 91 W HN 0.150 nan 8.180 nan 0.000 0.530 92 G N -0.048 108.897 108.800 0.241 0.000 2.443 92 G HA2 -0.185 3.776 3.960 0.001 0.000 0.219 92 G HA3 -0.185 3.776 3.960 0.001 0.000 0.219 92 G C 1.385 176.375 174.900 0.150 0.000 1.131 92 G CA 0.672 45.879 45.100 0.178 0.000 0.775 92 G HN 0.201 nan 8.290 nan 0.000 0.547 93 L N 0.105 121.358 121.223 0.051 0.000 2.375 93 L HA 0.176 4.516 4.340 0.001 0.000 0.215 93 L C 3.210 180.156 176.870 0.127 0.000 1.108 93 L CA 0.621 55.453 54.840 -0.013 0.000 0.830 93 L CB -0.197 41.609 42.059 -0.420 0.000 0.959 93 L HN 0.299 nan 8.230 nan 0.000 0.457 94 A N 0.221 123.150 122.820 0.182 0.000 1.898 94 A HA 0.011 4.332 4.320 0.001 0.000 0.216 94 A C 1.860 179.546 177.584 0.170 0.000 1.181 94 A CA 1.169 53.354 52.037 0.246 0.000 0.620 94 A CB -0.866 18.285 19.000 0.251 0.000 0.819 94 A HN 0.469 nan 8.150 nan 0.000 0.442 95 G N -1.431 107.460 108.800 0.151 0.000 2.321 95 G HA2 -0.189 3.771 3.960 0.001 0.000 0.287 95 G HA3 -0.189 3.771 3.960 0.001 0.000 0.287 95 G C -0.096 174.874 174.900 0.117 0.000 1.018 95 G CA 0.775 45.934 45.100 0.098 0.000 0.855 95 G HN 1.006 nan 8.290 nan 0.000 0.507 96 L N -1.282 120.058 121.223 0.196 0.000 2.641 96 L HA 0.361 4.702 4.340 0.001 0.000 0.261 96 L C 0.206 177.275 176.870 0.333 0.000 0.926 96 L CA -0.766 54.192 54.840 0.197 0.000 0.917 96 L CB 1.733 43.889 42.059 0.161 0.000 1.361 96 L HN 0.073 nan 8.230 nan 0.000 0.417 97 N N 0.033 118.867 118.700 0.223 0.000 2.407 97 N HA 0.065 4.806 4.740 0.001 0.000 0.182 97 N C 0.228 175.862 175.510 0.206 0.000 1.079 97 N CA 0.459 53.644 53.050 0.225 0.000 0.882 97 N CB 0.628 39.116 38.487 0.001 0.000 1.106 97 N HN 0.535 nan 8.380 nan 0.000 0.461 98 S N 0.670 116.450 115.700 0.133 0.000 3.489 98 S HA 0.359 4.830 4.470 0.001 0.000 0.227 98 S C -0.028 174.620 174.600 0.080 0.000 1.360 98 S CA -0.896 57.356 58.200 0.086 0.000 0.934 98 S CB -0.890 62.342 63.200 0.054 0.000 1.410 98 S HN 0.309 nan 8.310 nan 0.000 0.483 99 c N -0.030 118.625 118.600 0.091 0.000 2.978 99 c HA 0.574 5.144 4.570 0.001 0.000 0.274 99 c C -2.861 171.254 174.090 0.043 0.000 1.087 99 c CA -2.412 53.952 56.329 0.057 0.000 1.453 99 c CB -0.704 41.840 42.510 0.055 0.000 1.838 99 c HN 0.413 nan 8.230 nan 0.000 0.470 100 P HA 0.206 nan 4.420 nan 0.000 0.264 100 P C -0.217 177.087 177.300 0.007 0.000 1.193 100 P CA 0.315 63.427 63.100 0.021 0.000 0.763 100 P CB 0.661 32.370 31.700 0.015 0.000 0.810 101 V N 5.300 125.216 119.914 0.003 0.000 2.328 101 V HA 0.201 4.322 4.120 0.001 0.000 0.278 101 V C 0.954 177.043 176.094 -0.007 0.000 1.021 101 V CA -0.018 62.275 62.300 -0.012 0.000 0.838 101 V CB 1.124 32.933 31.823 -0.023 0.000 0.999 101 V HN 0.522 nan 8.190 nan 0.000 0.447 102 K N 2.204 122.599 120.400 -0.008 0.000 2.414 102 K HA 0.268 4.589 4.320 0.001 0.000 0.204 102 K C 0.108 176.708 176.600 -0.000 0.000 1.026 102 K CA -0.308 55.977 56.287 -0.002 0.000 1.108 102 K CB 0.717 33.217 32.500 -0.000 0.000 0.855 102 K HN 0.567 nan 8.250 nan 0.000 0.517 103 E N 0.484 120.683 120.200 -0.003 0.000 2.383 103 E HA 0.083 4.434 4.350 0.001 0.000 0.264 103 E C 0.675 177.282 176.600 0.012 0.000 1.050 103 E CA 0.002 56.405 56.400 0.005 0.000 0.896 103 E CB 1.127 30.829 29.700 0.004 0.000 0.982 103 E HN 0.218 nan 8.360 nan 0.000 0.424 104 A N 3.951 126.781 122.820 0.017 0.000 1.911 104 A HA -0.042 4.279 4.320 0.001 0.000 0.212 104 A C 1.070 178.671 177.584 0.029 0.000 1.189 104 A CA 0.255 52.305 52.037 0.020 0.000 0.639 104 A CB -0.292 18.720 19.000 0.019 0.000 0.839 104 A HN 0.701 nan 8.150 nan 0.000 0.449 105 N N 1.286 120.007 118.700 0.036 0.000 2.412 105 N HA -0.015 4.726 4.740 0.001 0.000 0.254 105 N C -0.903 174.641 175.510 0.055 0.000 1.232 105 N CA 0.330 53.408 53.050 0.048 0.000 0.880 105 N CB 0.278 38.800 38.487 0.058 0.000 1.076 105 N HN 0.299 nan 8.380 nan 0.000 0.458 106 Q N 1.718 121.554 119.800 0.059 0.000 2.293 106 Q HA 0.294 4.635 4.340 0.001 0.000 0.261 106 Q C -0.761 175.292 176.000 0.088 0.000 0.960 106 Q CA -0.473 55.371 55.803 0.069 0.000 0.882 106 Q CB 1.964 30.741 28.738 0.063 0.000 1.275 106 Q HN 0.473 nan 8.270 nan 0.000 0.445 107 S N 1.064 116.833 115.700 0.114 0.000 2.608 107 S HA 0.425 4.896 4.470 0.001 0.000 0.291 107 S C 0.166 174.838 174.600 0.121 0.000 1.146 107 S CA -0.650 57.635 58.200 0.142 0.000 1.043 107 S CB 1.211 64.558 63.200 0.245 0.000 1.037 107 S HN 0.677 nan 8.310 nan 0.000 0.520 108 T N 0.435 115.054 114.554 0.108 0.000 2.855 108 T HA 0.086 4.437 4.350 0.001 0.000 0.314 108 T C 1.271 176.025 174.700 0.091 0.000 1.077 108 T CA -0.452 61.704 62.100 0.093 0.000 1.095 108 T CB 0.134 69.046 68.868 0.073 0.000 0.987 108 T HN 0.387 nan 8.240 nan 0.000 0.546 109 L N 0.715 121.950 121.223 0.019 0.000 2.083 109 L HA 0.004 4.345 4.340 0.001 0.000 0.209 109 L C 2.699 179.584 176.870 0.024 0.000 1.083 109 L CA 2.096 56.879 54.840 -0.096 0.000 0.752 109 L CB -0.978 40.802 42.059 -0.465 0.000 0.899 109 L HN 0.985 nan 8.230 nan 0.000 0.433 110 E N -0.679 119.535 120.200 0.022 0.000 2.058 110 E HA -0.267 4.084 4.350 0.001 0.000 0.194 110 E C 1.817 178.451 176.600 0.057 0.000 0.997 110 E CA 1.547 57.966 56.400 0.032 0.000 0.801 110 E CB -0.057 29.659 29.700 0.027 0.000 0.746 110 E HN 0.560 nan 8.360 nan 0.000 0.450 111 N N -0.144 118.604 118.700 0.081 0.000 2.188 111 N HA -0.138 4.603 4.740 0.001 0.000 0.184 111 N C 1.552 177.131 175.510 0.115 0.000 1.018 111 N CA 0.831 53.927 53.050 0.076 0.000 0.858 111 N CB -0.440 38.098 38.487 0.085 0.000 0.989 111 N HN 0.216 nan 8.380 nan 0.000 0.426 112 F N 1.597 121.577 119.950 0.051 0.000 2.102 112 F HA -0.049 4.478 4.527 0.001 0.000 0.298 112 F C 2.022 177.879 175.800 0.095 0.000 1.105 112 F CA 1.095 59.176 58.000 0.135 0.000 1.239 112 F CB -0.179 38.884 39.000 0.105 0.000 0.991 112 F HN -0.070 nan 8.300 nan 0.000 0.474 113 L N -0.063 121.282 121.223 0.204 0.000 2.093 113 L HA -0.170 4.171 4.340 0.001 0.000 0.208 113 L C 2.489 179.318 176.870 -0.068 0.000 1.085 113 L CA 1.048 55.928 54.840 0.068 0.000 0.755 113 L CB -0.727 41.377 42.059 0.075 0.000 0.904 113 L HN 0.122 nan 8.230 nan 0.000 0.435 114 E N 0.036 120.195 120.200 -0.068 0.000 2.077 114 E HA -0.234 4.117 4.350 0.001 0.000 0.193 114 E C 2.239 178.715 176.600 -0.206 0.000 0.989 114 E CA 0.946 57.280 56.400 -0.110 0.000 0.800 114 E CB -0.138 29.516 29.700 -0.076 0.000 0.746 114 E HN 0.215 nan 8.360 nan 0.000 0.452 115 R N 1.137 121.455 120.500 -0.302 0.000 2.081 115 R HA -0.099 4.242 4.340 0.001 0.000 0.235 115 R C 2.265 178.140 176.300 -0.707 0.000 1.131 115 R CA 0.725 56.490 56.100 -0.558 0.000 0.960 115 R CB -0.826 29.004 30.300 -0.784 0.000 0.856 115 R HN 0.168 nan 8.270 nan 0.000 0.436 116 L N 0.945 121.812 121.223 -0.594 0.000 2.093 116 L HA -0.052 4.289 4.340 0.001 0.000 0.208 116 L C 2.093 178.840 176.870 -0.204 0.000 1.085 116 L CA 1.892 56.515 54.840 -0.362 0.000 0.755 116 L CB -0.583 41.371 42.059 -0.174 0.000 0.904 116 L HN 0.186 nan 8.230 nan 0.000 0.435 117 K N -1.303 118.988 120.400 -0.180 0.000 2.057 117 K HA -0.171 4.150 4.320 0.001 0.000 0.207 117 K C 1.867 178.389 176.600 -0.131 0.000 1.049 117 K CA 1.880 58.092 56.287 -0.125 0.000 0.931 117 K CB -0.166 32.266 32.500 -0.112 0.000 0.714 117 K HN 0.389 nan 8.250 nan 0.000 0.440 118 T N 1.699 116.147 114.554 -0.177 0.000 2.684 118 T HA -0.131 4.220 4.350 0.001 0.000 0.267 118 T C 1.854 176.474 174.700 -0.133 0.000 1.036 118 T CA 1.528 63.534 62.100 -0.156 0.000 1.148 118 T CB -0.151 68.602 68.868 -0.192 0.000 0.863 118 T HN 0.198 nan 8.240 nan 0.000 0.436 119 I N 0.738 121.201 120.570 -0.177 0.000 2.208 119 I HA -0.196 3.975 4.170 0.001 0.000 0.245 119 I C 2.470 178.586 176.117 -0.002 0.000 1.097 119 I CA 1.067 62.306 61.300 -0.103 0.000 1.363 119 I CB -0.281 37.642 38.000 -0.129 0.000 1.051 119 I HN 0.227 nan 8.210 nan 0.000 0.413 120 M N -0.134 119.474 119.600 0.013 0.000 2.175 120 M HA -0.132 4.349 4.480 0.001 0.000 0.264 120 M C 2.356 178.697 176.300 0.069 0.000 1.063 120 M CA 1.632 56.977 55.300 0.075 0.000 1.119 120 M CB -1.222 31.408 32.600 0.050 0.000 1.377 120 M HN 0.189 nan 8.290 nan 0.000 0.415 121 R N 0.063 120.564 120.500 0.003 0.000 2.115 121 R HA -0.174 4.167 4.340 0.001 0.000 0.230 121 R C 2.134 178.465 176.300 0.052 0.000 1.111 121 R CA 1.416 57.513 56.100 -0.006 0.000 0.976 121 R CB -0.283 29.975 30.300 -0.070 0.000 0.870 121 R HN 0.359 nan 8.270 nan 0.000 0.445 122 E N 1.397 121.613 120.200 0.027 0.000 2.106 122 E HA -0.165 4.186 4.350 0.001 0.000 0.192 122 E C 1.467 178.107 176.600 0.067 0.000 0.984 122 E CA 1.504 57.923 56.400 0.032 0.000 0.806 122 E CB 0.138 29.835 29.700 -0.005 0.000 0.750 122 E HN 0.155 nan 8.360 nan 0.000 0.458 123 K N -0.818 119.636 120.400 0.090 0.000 2.057 123 K HA -0.176 4.145 4.320 0.001 0.000 0.207 123 K C 2.157 178.832 176.600 0.125 0.000 1.049 123 K CA 1.378 57.729 56.287 0.107 0.000 0.931 123 K CB -0.407 32.187 32.500 0.157 0.000 0.714 123 K HN 0.202 nan 8.250 nan 0.000 0.440 124 Y N 1.590 121.903 120.300 0.022 0.000 2.128 124 Y HA -0.288 4.264 4.550 0.003 0.000 0.284 124 Y C 2.770 178.672 175.900 0.004 0.000 1.154 124 Y CA 1.756 59.863 58.100 0.011 0.000 1.149 124 Y CB -0.526 37.932 38.460 -0.002 0.000 0.976 124 Y HN 0.002 nan 8.280 nan 0.000 0.505 125 S N -0.121 115.736 115.700 0.262 0.000 2.370 125 S HA -0.200 4.271 4.470 0.001 0.000 0.226 125 S C 2.021 176.658 174.600 0.062 0.000 1.033 125 S CA 1.574 59.866 58.200 0.152 0.000 1.011 125 S CB -0.301 62.955 63.200 0.094 0.000 0.852 125 S HN 0.389 nan 8.310 nan 0.000 0.457 126 K N 0.292 120.718 120.400 0.043 0.000 2.439 126 K HA 0.099 4.420 4.320 0.001 0.000 0.197 126 K C 2.007 178.602 176.600 -0.009 0.000 1.041 126 K CA 0.529 56.825 56.287 0.015 0.000 0.970 126 K CB -0.701 31.809 32.500 0.017 0.000 0.773 126 K HN 0.475 nan 8.250 nan 0.000 0.479 127 c N 0.932 119.508 118.600 -0.039 0.000 2.512 127 c HA 0.064 4.635 4.570 0.001 0.000 0.276 127 c C 1.529 175.558 174.090 -0.103 0.000 1.368 127 c CA -0.050 56.227 56.329 -0.087 0.000 1.755 127 c CB -0.296 42.113 42.510 -0.167 0.000 2.008 127 c HN 0.412 nan 8.230 nan 0.000 0.511 128 S N 0.606 116.249 115.700 -0.094 0.000 2.704 128 S HA 0.608 5.079 4.470 0.001 0.000 0.305 128 S C -0.003 174.585 174.600 -0.019 0.000 1.107 128 S CA -0.219 57.936 58.200 -0.076 0.000 0.993 128 S CB 1.188 64.337 63.200 -0.086 0.000 1.110 128 S HN 0.506 nan 8.310 nan 0.000 0.534 129 S N 0.000 115.694 115.700 -0.011 0.000 2.498 129 S HA 0.000 4.471 4.470 0.001 0.000 0.327 129 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 129 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517