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 2c35_1_A DATA FIRST_RESID 14 DATA SEQUENCE EEDASQLIFP KEFETAETLL NSEVHMLLEH RKQQNESAED EQELSEVFMK DATA SEQUENCE TLNYTARFSR FKNRETIASV RSLLLQKKLH KFELACLANL CPETAEESKA DATA SEQUENCE LIPSLEGRFE DEELQQILDD IQTKRSFQY 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.560 176.600 -0.066 0.000 1.382 14 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 14 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 15 E N 0.997 121.148 120.200 -0.082 0.000 2.222 15 E HA 0.557 4.907 4.350 0.001 0.000 0.267 15 E C -0.819 175.666 176.600 -0.191 0.000 0.963 15 E CA -0.684 55.632 56.400 -0.139 0.000 0.837 15 E CB 1.993 31.627 29.700 -0.110 0.000 1.183 15 E HN 0.037 nan 8.360 nan 0.000 0.403 16 D N 0.574 120.783 120.400 -0.317 0.000 2.369 16 D HA 0.211 4.851 4.640 0.001 0.000 0.212 16 D C -0.259 175.724 176.300 -0.528 0.000 1.326 16 D CA -0.104 53.704 54.000 -0.320 0.000 0.933 16 D CB 1.164 41.837 40.800 -0.210 0.000 1.516 16 D HN 0.472 nan 8.370 nan 0.000 0.557 17 A N 2.444 124.917 122.820 -0.578 0.000 2.070 17 A HA -0.066 4.254 4.320 0.001 0.000 0.220 17 A C 1.963 179.298 177.584 -0.415 0.000 1.159 17 A CA 1.666 53.226 52.037 -0.795 0.000 0.656 17 A CB -0.473 18.158 19.000 -0.615 0.000 0.800 17 A HN 0.734 nan 8.150 nan 0.000 0.453 18 S N -1.281 114.284 115.700 -0.224 0.000 2.603 18 S HA -0.044 4.427 4.470 0.001 0.000 0.229 18 S C 1.107 175.639 174.600 -0.113 0.000 0.972 18 S CA 1.016 59.157 58.200 -0.099 0.000 0.935 18 S CB -0.155 63.008 63.200 -0.061 0.000 0.769 18 S HN 0.683 nan 8.310 nan 0.000 0.536 19 Q N 0.191 119.868 119.800 -0.205 0.000 2.086 19 Q HA 0.432 4.773 4.340 0.001 0.000 0.220 19 Q C -0.310 175.562 176.000 -0.213 0.000 0.792 19 Q CA -0.207 55.502 55.803 -0.158 0.000 1.062 19 Q CB 0.535 29.189 28.738 -0.140 0.000 1.198 19 Q HN 0.429 nan 8.270 nan 0.000 0.466 20 L N 1.222 122.230 121.223 -0.358 0.000 3.839 20 L HA -0.220 4.120 4.340 0.001 0.000 0.416 20 L C -0.458 176.107 176.870 -0.508 0.000 1.195 20 L CA 0.409 55.009 54.840 -0.399 0.000 0.946 20 L CB -1.242 40.900 42.059 0.138 0.000 1.891 20 L HN 0.380 nan 8.230 nan 0.000 0.963 21 I N 0.905 121.040 120.570 -0.724 0.000 2.282 21 I HA 0.319 4.490 4.170 0.001 0.000 0.290 21 I C 0.415 176.155 176.117 -0.628 0.000 1.090 21 I CA 0.415 61.445 61.300 -0.450 0.000 1.231 21 I CB -0.184 37.642 38.000 -0.290 0.000 1.434 21 I HN -0.037 nan 8.210 nan 0.000 0.487 22 F N 6.489 126.411 119.950 -0.048 0.000 2.523 22 F HA 0.598 5.125 4.527 0.000 0.000 0.329 22 F C -1.537 174.281 175.800 0.030 0.000 1.061 22 F CA -2.001 55.975 58.000 -0.040 0.000 0.967 22 F CB 0.576 39.568 39.000 -0.014 0.000 1.218 22 F HN 0.301 nan 8.300 nan 0.000 0.480 23 P HA 0.071 nan 4.420 nan 0.000 0.272 23 P C 0.396 177.833 177.300 0.229 0.000 1.240 23 P CA -0.325 62.902 63.100 0.211 0.000 0.791 23 P CB 0.896 32.736 31.700 0.233 0.000 0.978 24 K N -0.350 120.137 120.400 0.145 0.000 1.991 24 K HA -0.222 4.099 4.320 0.001 0.000 0.212 24 K C 2.280 178.929 176.600 0.082 0.000 1.049 24 K CA 2.081 58.428 56.287 0.102 0.000 0.932 24 K CB -2.290 30.245 32.500 0.058 0.000 0.717 24 K HN 0.629 nan 8.250 nan 0.000 0.441 25 E N 0.931 121.164 120.200 0.055 0.000 2.136 25 E HA -0.155 4.195 4.350 0.001 0.000 0.208 25 E C 1.357 177.824 176.600 -0.221 0.000 1.035 25 E CA 1.817 58.158 56.400 -0.099 0.000 0.838 25 E CB -1.048 28.565 29.700 -0.145 0.000 0.748 25 E HN 0.738 nan 8.360 nan 0.000 0.459 26 F N 0.265 120.236 119.950 0.035 0.000 2.606 26 F HA 0.543 5.070 4.527 0.001 0.000 0.347 26 F C 1.686 177.489 175.800 0.005 0.000 1.207 26 F CA 0.599 58.604 58.000 0.009 0.000 1.306 26 F CB 0.426 39.419 39.000 -0.012 0.000 1.657 26 F HN 0.380 nan 8.300 nan 0.000 0.606 27 E N -0.509 119.740 120.200 0.081 0.000 2.713 27 E HA -0.028 4.322 4.350 0.001 0.000 0.201 27 E C 1.718 178.331 176.600 0.022 0.000 0.935 27 E CA 0.778 57.218 56.400 0.067 0.000 1.273 27 E CB -0.297 29.438 29.700 0.059 0.000 1.221 27 E HN 0.191 nan 8.360 nan 0.000 0.547 28 T N 0.488 115.038 114.554 -0.007 0.000 3.160 28 T HA 0.487 4.837 4.350 0.001 0.000 0.257 28 T C 0.794 175.482 174.700 -0.021 0.000 1.147 28 T CA 0.934 63.023 62.100 -0.019 0.000 1.064 28 T CB -0.862 67.986 68.868 -0.033 0.000 0.949 28 T HN 0.635 nan 8.240 nan 0.000 0.526 29 A N 0.586 123.400 122.820 -0.010 0.000 2.264 29 A HA 0.676 4.996 4.320 0.001 0.000 0.304 29 A C -0.090 177.522 177.584 0.046 0.000 1.100 29 A CA -0.708 51.335 52.037 0.010 0.000 0.839 29 A CB 0.705 19.723 19.000 0.029 0.000 1.121 29 A HN 0.559 nan 8.150 nan 0.000 0.496 30 E N -0.119 120.112 120.200 0.051 0.000 2.238 30 E HA 0.473 4.823 4.350 0.001 0.000 0.267 30 E C -0.394 176.245 176.600 0.066 0.000 0.887 30 E CA -0.545 55.887 56.400 0.053 0.000 0.769 30 E CB 1.459 31.179 29.700 0.033 0.000 1.187 30 E HN 0.794 nan 8.360 nan 0.000 0.416 31 T N 0.979 115.568 114.554 0.059 0.000 2.904 31 T HA 0.501 4.852 4.350 0.001 0.000 0.290 31 T C 0.096 174.811 174.700 0.027 0.000 1.018 31 T CA -0.636 61.489 62.100 0.041 0.000 1.075 31 T CB 0.562 69.436 68.868 0.010 0.000 0.986 31 T HN 0.300 nan 8.240 nan 0.000 0.523 32 L N 2.002 123.239 121.223 0.023 0.000 2.386 32 L HA 0.478 4.819 4.340 0.001 0.000 0.271 32 L C -0.029 176.854 176.870 0.021 0.000 0.993 32 L CA -1.203 53.654 54.840 0.028 0.000 0.819 32 L CB 1.888 43.977 42.059 0.049 0.000 1.294 32 L HN 0.569 nan 8.230 nan 0.000 0.414 33 L N 2.404 123.643 121.223 0.026 0.000 2.452 33 L HA 0.184 4.525 4.340 0.001 0.000 0.267 33 L C 1.294 178.208 176.870 0.074 0.000 1.188 33 L CA -0.496 54.370 54.840 0.044 0.000 0.821 33 L CB 0.405 42.502 42.059 0.063 0.000 1.102 33 L HN 0.672 nan 8.230 nan 0.000 0.470 34 N N 0.631 119.378 118.700 0.078 0.000 2.205 34 N HA -0.146 4.594 4.740 0.001 0.000 0.186 34 N C 1.661 177.239 175.510 0.115 0.000 1.015 34 N CA 1.339 54.443 53.050 0.089 0.000 0.862 34 N CB -0.092 38.422 38.487 0.045 0.000 0.986 34 N HN 0.566 nan 8.380 nan 0.000 0.429 35 S N 1.350 117.132 115.700 0.137 0.000 2.355 35 S HA -0.090 4.380 4.470 0.001 0.000 0.222 35 S C 1.794 176.490 174.600 0.159 0.000 1.031 35 S CA 0.931 59.235 58.200 0.174 0.000 0.993 35 S CB -0.167 63.180 63.200 0.245 0.000 0.859 35 S HN 0.444 nan 8.310 nan 0.000 0.453 36 E N 0.737 121.004 120.200 0.111 0.000 2.077 36 E HA -0.099 4.252 4.350 0.001 0.000 0.193 36 E C 2.145 178.797 176.600 0.086 0.000 0.989 36 E CA 1.105 57.551 56.400 0.077 0.000 0.800 36 E CB -0.312 29.417 29.700 0.048 0.000 0.746 36 E HN 0.239 nan 8.360 nan 0.000 0.452 37 V N 1.161 121.137 119.914 0.103 0.000 2.287 37 V HA -0.302 3.818 4.120 0.001 0.000 0.248 37 V C 2.327 178.495 176.094 0.123 0.000 1.053 37 V CA 2.339 64.703 62.300 0.106 0.000 1.027 37 V CB -0.653 31.237 31.823 0.112 0.000 0.646 37 V HN 0.336 nan 8.190 nan 0.000 0.447 38 H N -0.532 118.561 119.070 0.037 0.000 2.319 38 H HA -0.211 4.346 4.556 0.001 0.000 0.297 38 H C 2.218 177.572 175.328 0.044 0.000 1.097 38 H CA 2.536 58.597 56.048 0.021 0.000 1.285 38 H CB -0.235 29.535 29.762 0.013 0.000 1.368 38 H HN 0.294 nan 8.280 nan 0.000 0.495 39 M N -0.628 118.941 119.600 -0.052 0.000 2.065 39 M HA -0.168 4.312 4.480 0.001 0.000 0.259 39 M C 2.306 178.590 176.300 -0.027 0.000 1.069 39 M CA 1.661 56.904 55.300 -0.094 0.000 1.110 39 M CB -0.159 32.435 32.600 -0.011 0.000 1.328 39 M HN 0.322 nan 8.290 nan 0.000 0.405 40 L N -0.152 121.092 121.223 0.034 0.000 2.012 40 L HA -0.270 4.070 4.340 0.001 0.000 0.210 40 L C 2.293 179.252 176.870 0.150 0.000 1.073 40 L CA 1.297 56.193 54.840 0.093 0.000 0.748 40 L CB -0.715 41.400 42.059 0.093 0.000 0.891 40 L HN 0.382 nan 8.230 nan 0.000 0.431 41 L N -0.613 120.686 121.223 0.126 0.000 2.141 41 L HA -0.206 4.134 4.340 0.001 0.000 0.209 41 L C 2.499 179.523 176.870 0.256 0.000 1.094 41 L CA 0.950 55.929 54.840 0.232 0.000 0.763 41 L CB -0.395 41.654 42.059 -0.017 0.000 0.908 41 L HN 0.278 nan 8.230 nan 0.000 0.437 42 E N -0.370 119.857 120.200 0.044 0.000 2.106 42 E HA -0.275 4.076 4.350 0.001 0.000 0.192 42 E C 2.105 178.771 176.600 0.110 0.000 0.984 42 E CA 1.156 57.565 56.400 0.015 0.000 0.806 42 E CB 0.028 29.621 29.700 -0.179 0.000 0.750 42 E HN 0.427 nan 8.360 nan 0.000 0.458 43 H N -0.213 118.872 119.070 0.025 0.000 2.357 43 H HA 0.001 4.557 4.556 0.001 0.000 0.301 43 H C 1.968 177.319 175.328 0.038 0.000 1.082 43 H CA 1.948 58.011 56.048 0.025 0.000 1.342 43 H CB 0.013 29.784 29.762 0.016 0.000 1.389 43 H HN -0.034 nan 8.280 nan 0.000 0.511 44 R N 1.071 121.587 120.500 0.027 0.000 2.127 44 R HA -0.103 4.238 4.340 0.001 0.000 0.238 44 R C 2.301 178.517 176.300 -0.141 0.000 1.134 44 R CA 1.866 57.919 56.100 -0.078 0.000 0.975 44 R CB -0.302 30.021 30.300 0.038 0.000 0.865 44 R HN 0.380 nan 8.270 nan 0.000 0.447 45 K N -0.471 119.929 120.400 0.000 0.000 2.025 45 K HA -0.184 4.136 4.320 0.001 0.000 0.207 45 K C 2.389 178.956 176.600 -0.056 0.000 1.049 45 K CA 1.777 58.057 56.287 -0.012 0.000 0.933 45 K CB -0.259 32.353 32.500 0.186 0.000 0.714 45 K HN 0.341 nan 8.250 nan 0.000 0.438 46 Q N 1.084 120.852 119.800 -0.054 0.000 2.152 46 Q HA -0.264 4.077 4.340 0.001 0.000 0.206 46 Q C 1.877 177.806 176.000 -0.118 0.000 0.985 46 Q CA 2.169 57.932 55.803 -0.067 0.000 0.863 46 Q CB -0.800 27.911 28.738 -0.046 0.000 0.904 46 Q HN 0.656 nan 8.270 nan 0.000 0.422 47 Q N -0.411 119.267 119.800 -0.203 0.000 2.049 47 Q HA -0.108 4.232 4.340 0.001 0.000 0.198 47 Q C 2.246 178.168 176.000 -0.131 0.000 0.971 47 Q CA 1.285 56.975 55.803 -0.188 0.000 0.833 47 Q CB -0.103 28.484 28.738 -0.251 0.000 0.896 47 Q HN 0.744 nan 8.270 nan 0.000 0.434 48 N N 0.566 119.180 118.700 -0.143 0.000 2.120 48 N HA -0.222 4.518 4.740 0.001 0.000 0.188 48 N C 1.935 177.394 175.510 -0.085 0.000 1.024 48 N CA 2.060 55.034 53.050 -0.126 0.000 0.852 48 N CB -0.091 38.290 38.487 -0.178 0.000 1.003 48 N HN 0.353 nan 8.380 nan 0.000 0.424 49 E N 0.499 120.657 120.200 -0.070 0.000 2.000 49 E HA -0.106 4.244 4.350 0.001 0.000 0.199 49 E C 1.268 177.846 176.600 -0.038 0.000 1.011 49 E CA 1.466 57.842 56.400 -0.041 0.000 0.836 49 E CB -1.607 28.079 29.700 -0.024 0.000 0.778 49 E HN 0.661 nan 8.360 nan 0.000 0.462 50 S N -1.239 114.437 115.700 -0.040 0.000 2.617 50 S HA 0.427 4.898 4.470 0.001 0.000 0.255 50 S C 1.052 175.629 174.600 -0.039 0.000 1.318 50 S CA 0.324 58.504 58.200 -0.033 0.000 0.978 50 S CB 0.764 63.946 63.200 -0.031 0.000 0.961 50 S HN 2.089 nan 8.310 nan 0.000 0.582 51 A N -1.070 121.732 122.820 -0.031 0.000 1.900 51 A HA 0.237 4.557 4.320 0.001 0.000 0.251 51 A C 0.466 178.030 177.584 -0.033 0.000 1.334 51 A CA 0.793 52.811 52.037 -0.031 0.000 0.728 51 A CB -2.453 16.525 19.000 -0.036 0.000 1.197 51 A HN 1.832 nan 8.150 nan 0.000 0.278 52 E N 0.827 121.012 120.200 -0.026 0.000 2.585 52 E HA 0.582 4.933 4.350 0.001 0.000 0.256 52 E C 1.363 177.948 176.600 -0.025 0.000 1.383 52 E CA 1.263 57.648 56.400 -0.025 0.000 1.029 52 E CB -0.360 29.329 29.700 -0.018 0.000 1.044 52 E HN 2.521 nan 8.360 nan 0.000 0.595 53 D N -0.925 119.462 120.400 -0.023 0.000 2.956 53 D HA -0.055 4.585 4.640 0.001 0.000 0.223 53 D C -0.029 176.255 176.300 -0.027 0.000 1.102 53 D CA 1.110 55.098 54.000 -0.021 0.000 0.797 53 D CB -2.044 38.745 40.800 -0.018 0.000 1.094 53 D HN 0.701 nan 8.370 nan 0.000 0.438 54 E N -1.070 119.111 120.200 -0.032 0.000 2.307 54 E HA 0.560 4.910 4.350 0.001 0.000 0.280 54 E C 0.410 176.984 176.600 -0.043 0.000 0.900 54 E CA 0.394 56.770 56.400 -0.041 0.000 0.790 54 E CB 1.474 31.141 29.700 -0.054 0.000 1.261 54 E HN 1.159 nan 8.360 nan 0.000 0.405 55 Q N 1.130 120.907 119.800 -0.040 0.000 2.428 55 Q HA 0.111 4.452 4.340 0.001 0.000 0.276 55 Q C 0.327 176.298 176.000 -0.049 0.000 1.059 55 Q CA 0.494 56.275 55.803 -0.036 0.000 0.923 55 Q CB -0.263 28.458 28.738 -0.029 0.000 1.283 55 Q HN 0.631 nan 8.270 nan 0.000 0.447 56 E N 0.926 121.104 120.200 -0.036 0.000 2.438 56 E HA 0.340 4.691 4.350 0.001 0.000 0.261 56 E C 0.213 176.780 176.600 -0.055 0.000 1.103 56 E CA -0.090 56.288 56.400 -0.038 0.000 0.959 56 E CB 0.053 29.748 29.700 -0.010 0.000 0.958 56 E HN 0.622 nan 8.360 nan 0.000 0.447 57 L N 1.437 122.609 121.223 -0.084 0.000 2.476 57 L HA 0.257 4.597 4.340 0.001 0.000 0.255 57 L C 1.369 178.240 176.870 0.003 0.000 1.218 57 L CA -0.193 54.570 54.840 -0.128 0.000 0.819 57 L CB 0.459 42.302 42.059 -0.360 0.000 1.119 57 L HN 0.940 nan 8.230 nan 0.000 0.485 58 S N -0.893 114.831 115.700 0.040 0.000 2.614 58 S HA 0.032 4.502 4.470 0.001 0.000 0.265 58 S C 0.771 175.462 174.600 0.151 0.000 1.303 58 S CA -0.463 57.792 58.200 0.092 0.000 1.000 58 S CB 1.280 64.533 63.200 0.089 0.000 0.935 58 S HN 0.738 nan 8.310 nan 0.000 0.551 59 E N 0.247 120.510 120.200 0.104 0.000 2.106 59 E HA -0.113 4.237 4.350 0.001 0.000 0.192 59 E C 1.734 178.397 176.600 0.104 0.000 0.984 59 E CA 1.064 57.521 56.400 0.095 0.000 0.806 59 E CB -0.228 29.508 29.700 0.060 0.000 0.750 59 E HN 0.569 nan 8.360 nan 0.000 0.458 60 V N 1.071 121.048 119.914 0.104 0.000 2.332 60 V HA -0.263 3.857 4.120 0.001 0.000 0.248 60 V C 2.032 178.199 176.094 0.123 0.000 1.055 60 V CA 2.038 64.394 62.300 0.093 0.000 1.038 60 V CB -0.681 31.196 31.823 0.089 0.000 0.651 60 V HN 0.347 nan 8.190 nan 0.000 0.450 61 F N -0.022 119.950 119.950 0.037 0.000 1.997 61 F HA -0.281 4.246 4.527 0.001 0.000 0.296 61 F C 2.405 178.241 175.800 0.059 0.000 1.160 61 F CA 2.440 60.468 58.000 0.047 0.000 1.176 61 F CB -0.497 38.526 39.000 0.037 0.000 0.964 61 F HN 0.067 nan 8.300 nan 0.000 0.484 62 M N 0.996 120.699 119.600 0.172 0.000 2.204 62 M HA -0.334 4.146 4.480 0.001 0.000 0.255 62 M C 2.110 178.394 176.300 -0.026 0.000 1.073 62 M CA 2.049 57.386 55.300 0.062 0.000 1.084 62 M CB -0.818 31.865 32.600 0.139 0.000 1.289 62 M HN 0.139 nan 8.290 nan 0.000 0.419 63 K N -1.708 118.699 120.400 0.012 0.000 2.103 63 K HA -0.132 4.188 4.320 0.001 0.000 0.207 63 K C 1.812 178.423 176.600 0.019 0.000 1.048 63 K CA 1.862 58.160 56.287 0.019 0.000 0.930 63 K CB -0.367 32.144 32.500 0.018 0.000 0.716 63 K HN 0.443 nan 8.250 nan 0.000 0.444 64 T N 1.508 116.038 114.554 -0.040 0.000 2.904 64 T HA -0.085 4.265 4.350 0.001 0.000 0.267 64 T C 1.654 176.329 174.700 -0.042 0.000 1.059 64 T CA 0.658 62.747 62.100 -0.018 0.000 1.137 64 T CB -0.091 68.741 68.868 -0.059 0.000 0.879 64 T HN 0.078 nan 8.240 nan 0.000 0.467 65 L N 1.869 122.956 121.223 -0.226 0.000 2.046 65 L HA -0.034 4.306 4.340 0.001 0.000 0.208 65 L C 1.802 178.658 176.870 -0.023 0.000 1.077 65 L CA 1.783 56.509 54.840 -0.190 0.000 0.747 65 L CB -0.706 41.137 42.059 -0.360 0.000 0.896 65 L HN 0.261 nan 8.230 nan 0.000 0.432 66 N N -2.227 116.463 118.700 -0.015 0.000 2.207 66 N HA -0.213 4.527 4.740 0.001 0.000 0.182 66 N C 1.825 177.334 175.510 -0.000 0.000 1.020 66 N CA 1.189 54.231 53.050 -0.014 0.000 0.858 66 N CB -0.352 38.140 38.487 0.009 0.000 0.991 66 N HN 0.393 nan 8.380 nan 0.000 0.427 67 Y N 2.009 122.296 120.300 -0.022 0.000 2.145 67 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 67 Y C 2.740 178.698 175.900 0.097 0.000 1.145 67 Y CA 1.565 59.707 58.100 0.069 0.000 1.148 67 Y CB -0.753 37.758 38.460 0.086 0.000 0.981 67 Y HN -0.109 nan 8.280 nan 0.000 0.507 68 T N 0.190 114.791 114.554 0.078 0.000 2.684 68 T HA -0.225 4.126 4.350 0.001 0.000 0.267 68 T C 2.038 176.591 174.700 -0.246 0.000 1.036 68 T CA 1.800 63.886 62.100 -0.024 0.000 1.148 68 T CB -0.803 68.135 68.868 0.117 0.000 0.863 68 T HN 0.557 nan 8.240 nan 0.000 0.436 69 A N 1.603 124.167 122.820 -0.426 0.000 1.851 69 A HA -0.136 4.184 4.320 0.001 0.000 0.216 69 A C 2.295 179.605 177.584 -0.455 0.000 1.195 69 A CA 2.311 53.899 52.037 -0.748 0.000 0.622 69 A CB -0.899 17.698 19.000 -0.671 0.000 0.831 69 A HN 0.599 nan 8.150 nan 0.000 0.444 70 R N -1.849 118.407 120.500 -0.406 0.000 2.226 70 R HA -0.160 4.180 4.340 0.001 0.000 0.246 70 R C 0.615 176.477 176.300 -0.730 0.000 1.161 70 R CA 1.889 57.672 56.100 -0.529 0.000 0.997 70 R CB -0.318 29.646 30.300 -0.560 0.000 0.870 70 R HN 0.535 nan 8.270 nan 0.000 0.465 71 F N -0.779 118.918 119.950 -0.422 0.000 2.688 71 F HA 0.259 4.786 4.527 -0.000 0.000 0.310 71 F C 0.439 176.050 175.800 -0.314 0.000 1.098 71 F CA -0.543 57.221 58.000 -0.393 0.000 1.228 71 F CB 0.849 39.527 39.000 -0.536 0.000 1.042 71 F HN -0.130 nan 8.300 nan 0.000 0.557 72 S N 1.150 116.749 115.700 -0.168 0.000 2.498 72 S HA 0.135 4.605 4.470 0.001 0.000 0.281 72 S C 1.411 175.881 174.600 -0.216 0.000 1.265 72 S CA -0.356 57.767 58.200 -0.129 0.000 1.071 72 S CB 0.463 63.591 63.200 -0.120 0.000 0.894 72 S HN 0.225 nan 8.310 nan 0.000 0.491 73 R N 3.559 123.849 120.500 -0.349 0.000 2.237 73 R HA 0.122 4.463 4.340 0.001 0.000 0.195 73 R C -0.476 175.353 176.300 -0.785 0.000 0.956 73 R CA 0.575 56.269 56.100 -0.676 0.000 1.029 73 R CB -0.053 29.645 30.300 -1.003 0.000 0.972 73 R HN 0.625 nan 8.270 nan 0.000 0.493 74 F N 0.942 120.866 119.950 -0.045 0.000 2.359 74 F HA 0.344 4.871 4.527 0.001 0.000 0.370 74 F C 1.364 177.165 175.800 0.002 0.000 1.077 74 F CA -0.574 57.416 58.000 -0.018 0.000 1.136 74 F CB 1.029 40.023 39.000 -0.010 0.000 1.387 74 F HN -0.151 nan 8.300 nan 0.000 0.468 75 K N 1.510 121.972 120.400 0.104 0.000 2.439 75 K HA -0.070 4.250 4.320 0.001 0.000 0.197 75 K C 0.516 177.179 176.600 0.104 0.000 1.041 75 K CA 0.759 57.100 56.287 0.091 0.000 0.970 75 K CB -0.362 32.163 32.500 0.042 0.000 0.773 75 K HN 0.586 nan 8.250 nan 0.000 0.479 76 N N 0.206 118.975 118.700 0.114 0.000 2.430 76 N HA 0.035 4.775 4.740 0.001 0.000 0.292 76 N C 1.017 176.570 175.510 0.072 0.000 1.051 76 N CA -0.082 53.018 53.050 0.083 0.000 0.917 76 N CB 1.794 40.324 38.487 0.072 0.000 1.164 76 N HN 0.061 nan 8.380 nan 0.000 0.484 77 R N 2.562 123.090 120.500 0.046 0.000 2.097 77 R HA -0.147 4.193 4.340 0.001 0.000 0.236 77 R C 1.814 178.121 176.300 0.012 0.000 1.135 77 R CA 2.628 58.744 56.100 0.026 0.000 0.934 77 R CB -1.200 29.105 30.300 0.009 0.000 0.846 77 R HN 0.792 nan 8.270 nan 0.000 0.431 78 E N -0.621 119.586 120.200 0.010 0.000 2.085 78 E HA -0.155 4.196 4.350 0.001 0.000 0.194 78 E C 2.344 178.939 176.600 -0.008 0.000 0.994 78 E CA 1.772 58.172 56.400 -0.001 0.000 0.801 78 E CB -1.325 28.378 29.700 0.005 0.000 0.743 78 E HN 0.861 nan 8.360 nan 0.000 0.453 79 T N 1.216 115.779 114.554 0.014 0.000 2.635 79 T HA -0.171 4.180 4.350 0.001 0.000 0.267 79 T C 2.030 176.685 174.700 -0.076 0.000 1.040 79 T CA 1.710 63.817 62.100 0.013 0.000 1.156 79 T CB -0.510 68.418 68.868 0.100 0.000 0.863 79 T HN 0.273 nan 8.240 nan 0.000 0.430 80 I N 1.667 122.203 120.570 -0.057 0.000 2.145 80 I HA -0.284 3.886 4.170 0.001 0.000 0.244 80 I C 2.984 179.003 176.117 -0.164 0.000 1.075 80 I CA 1.459 62.672 61.300 -0.143 0.000 1.332 80 I CB -0.633 37.350 38.000 -0.028 0.000 1.033 80 I HN 0.236 nan 8.210 nan 0.000 0.410 81 A N 0.788 123.553 122.820 -0.091 0.000 1.902 81 A HA -0.236 4.084 4.320 0.001 0.000 0.217 81 A C 2.521 180.048 177.584 -0.094 0.000 1.181 81 A CA 2.288 54.278 52.037 -0.078 0.000 0.623 81 A CB -0.867 18.106 19.000 -0.046 0.000 0.818 81 A HN 0.560 nan 8.150 nan 0.000 0.443 82 S N -0.286 115.356 115.700 -0.096 0.000 2.368 82 S HA -0.130 4.340 4.470 0.001 0.000 0.225 82 S C 1.779 176.296 174.600 -0.137 0.000 1.030 82 S CA 1.484 59.630 58.200 -0.090 0.000 0.999 82 S CB -1.000 62.163 63.200 -0.061 0.000 0.844 82 S HN 0.268 nan 8.310 nan 0.000 0.459 83 V N 2.831 122.598 119.914 -0.246 0.000 2.261 83 V HA -0.180 3.941 4.120 0.001 0.000 0.246 83 V C 2.925 178.887 176.094 -0.221 0.000 1.047 83 V CA 2.275 64.373 62.300 -0.337 0.000 1.015 83 V CB -1.056 30.305 31.823 -0.770 0.000 0.642 83 V HN 0.568 nan 8.190 nan 0.000 0.446 84 R N 1.907 122.289 120.500 -0.197 0.000 2.094 84 R HA -0.202 4.139 4.340 0.001 0.000 0.239 84 R C 2.448 178.703 176.300 -0.074 0.000 1.137 84 R CA 2.603 58.633 56.100 -0.116 0.000 0.943 84 R CB -1.071 29.175 30.300 -0.091 0.000 0.850 84 R HN 0.651 nan 8.270 nan 0.000 0.433 85 S N 0.878 116.537 115.700 -0.068 0.000 2.368 85 S HA -0.184 4.287 4.470 0.001 0.000 0.225 85 S C 2.094 176.672 174.600 -0.037 0.000 1.030 85 S CA 1.179 59.354 58.200 -0.042 0.000 0.999 85 S CB -0.959 62.219 63.200 -0.037 0.000 0.844 85 S HN 0.454 nan 8.310 nan 0.000 0.459 86 L N 1.292 122.484 121.223 -0.052 0.000 1.978 86 L HA -0.155 4.185 4.340 0.001 0.000 0.218 86 L C 2.417 179.267 176.870 -0.034 0.000 1.075 86 L CA 1.826 56.640 54.840 -0.044 0.000 0.767 86 L CB -0.423 41.601 42.059 -0.058 0.000 0.890 86 L HN 0.314 nan 8.230 nan 0.000 0.434 87 L N -1.127 120.071 121.223 -0.042 0.000 2.093 87 L HA -0.206 4.134 4.340 0.001 0.000 0.208 87 L C 2.536 179.412 176.870 0.010 0.000 1.085 87 L CA 0.538 55.366 54.840 -0.021 0.000 0.755 87 L CB -0.639 41.403 42.059 -0.027 0.000 0.904 87 L HN 0.330 nan 8.230 nan 0.000 0.435 88 L N 0.845 122.068 121.223 -0.001 0.000 2.034 88 L HA -0.275 4.065 4.340 0.001 0.000 0.217 88 L C 2.453 179.340 176.870 0.028 0.000 1.077 88 L CA 1.962 56.810 54.840 0.013 0.000 0.769 88 L CB -0.728 41.330 42.059 -0.002 0.000 0.890 88 L HN 0.488 nan 8.230 nan 0.000 0.435 89 Q N -0.943 118.870 119.800 0.022 0.000 2.265 89 Q HA 0.039 4.380 4.340 0.001 0.000 0.217 89 Q C -0.110 175.925 176.000 0.058 0.000 0.916 89 Q CA 0.138 55.961 55.803 0.032 0.000 0.948 89 Q CB -0.032 28.718 28.738 0.020 0.000 1.020 89 Q HN 0.170 nan 8.270 nan 0.000 0.462 90 K N 0.725 121.175 120.400 0.084 0.000 2.378 90 K HA 0.365 4.685 4.320 0.001 0.000 0.252 90 K C -0.772 175.945 176.600 0.195 0.000 0.931 90 K CA -0.186 56.196 56.287 0.158 0.000 0.794 90 K CB 1.589 34.171 32.500 0.137 0.000 1.181 90 K HN 0.039 nan 8.250 nan 0.000 0.425 91 K N 3.876 124.406 120.400 0.217 0.000 2.024 91 K HA 0.110 4.431 4.320 0.001 0.000 0.210 91 K C -0.412 176.287 176.600 0.165 0.000 1.181 91 K CA 0.777 57.138 56.287 0.123 0.000 1.234 91 K CB -1.461 31.046 32.500 0.012 0.000 1.179 91 K HN 0.493 nan 8.250 nan 0.000 0.230 92 L N 0.324 121.657 121.223 0.184 0.000 2.370 92 L HA 0.417 4.757 4.340 0.001 0.000 0.266 92 L C 0.218 177.216 176.870 0.214 0.000 1.002 92 L CA -1.338 53.633 54.840 0.219 0.000 0.818 92 L CB 2.362 44.551 42.059 0.216 0.000 1.325 92 L HN 0.760 nan 8.230 nan 0.000 0.418 93 H N 2.328 121.478 119.070 0.134 0.000 2.582 93 H HA 0.157 4.714 4.556 0.001 0.000 0.345 93 H C 0.607 176.013 175.328 0.129 0.000 1.104 93 H CA -0.544 55.586 56.048 0.138 0.000 1.390 93 H CB 1.233 31.112 29.762 0.194 0.000 1.461 93 H HN 0.511 nan 8.280 nan 0.000 0.551 94 K N 3.497 124.239 120.400 0.570 0.000 2.127 94 K HA -0.268 4.052 4.320 0.001 0.000 0.212 94 K C 1.702 178.435 176.600 0.221 0.000 1.050 94 K CA 1.823 58.310 56.287 0.332 0.000 0.929 94 K CB -0.291 32.366 32.500 0.261 0.000 0.715 94 K HN 0.554 nan 8.250 nan 0.000 0.457 95 F N 2.332 122.270 119.950 -0.021 0.000 2.084 95 F HA -0.153 4.375 4.527 0.000 0.000 0.296 95 F C 2.230 177.984 175.800 -0.078 0.000 1.111 95 F CA 1.516 59.379 58.000 -0.229 0.000 1.224 95 F CB -0.118 38.577 39.000 -0.507 0.000 0.991 95 F HN 0.057 nan 8.300 nan 0.000 0.471 96 E N 0.456 120.717 120.200 0.102 0.000 2.085 96 E HA -0.274 4.076 4.350 0.001 0.000 0.194 96 E C 2.288 178.900 176.600 0.021 0.000 0.994 96 E CA 1.566 58.020 56.400 0.091 0.000 0.801 96 E CB -0.534 29.284 29.700 0.197 0.000 0.743 96 E HN 0.541 nan 8.360 nan 0.000 0.453 97 L N 0.830 122.081 121.223 0.046 0.000 1.961 97 L HA -0.190 4.151 4.340 0.001 0.000 0.210 97 L C 2.479 179.322 176.870 -0.045 0.000 1.072 97 L CA 1.785 56.636 54.840 0.017 0.000 0.749 97 L CB -0.378 41.705 42.059 0.039 0.000 0.889 97 L HN 0.096 nan 8.230 nan 0.000 0.432 98 A N -1.082 121.686 122.820 -0.086 0.000 1.978 98 A HA -0.281 4.040 4.320 0.001 0.000 0.220 98 A C 2.373 179.857 177.584 -0.166 0.000 1.170 98 A CA 1.875 53.840 52.037 -0.120 0.000 0.636 98 A CB -1.547 17.363 19.000 -0.151 0.000 0.810 98 A HN 0.722 nan 8.150 nan 0.000 0.448 99 C N -1.129 118.014 119.300 -0.261 0.000 2.457 99 C HA 0.091 4.551 4.460 0.001 0.000 0.278 99 C C 2.628 177.551 174.990 -0.111 0.000 1.309 99 C CA 0.900 59.762 59.018 -0.260 0.000 1.735 99 C CB -1.404 26.117 27.740 -0.366 0.000 1.992 99 C HN 0.636 nan 8.230 nan 0.000 0.493 100 L N 0.566 121.752 121.223 -0.061 0.000 2.093 100 L HA -0.071 4.269 4.340 0.001 0.000 0.208 100 L C 2.830 179.713 176.870 0.021 0.000 1.085 100 L CA 1.518 56.349 54.840 -0.014 0.000 0.755 100 L CB -0.562 41.496 42.059 -0.002 0.000 0.904 100 L HN 0.355 nan 8.230 nan 0.000 0.435 101 A N -0.047 122.793 122.820 0.033 0.000 1.929 101 A HA -0.164 4.157 4.320 0.001 0.000 0.216 101 A C 2.025 179.715 177.584 0.176 0.000 1.176 101 A CA 1.591 53.717 52.037 0.147 0.000 0.628 101 A CB -0.407 18.642 19.000 0.082 0.000 0.816 101 A HN 0.391 nan 8.150 nan 0.000 0.444 102 N N 0.161 118.889 118.700 0.047 0.000 2.135 102 N HA -0.008 4.733 4.740 0.001 0.000 0.186 102 N C 1.554 177.033 175.510 -0.051 0.000 1.027 102 N CA 1.230 54.276 53.050 -0.006 0.000 0.849 102 N CB -0.382 38.068 38.487 -0.062 0.000 1.002 102 N HN 0.457 nan 8.380 nan 0.000 0.425 103 L N 0.135 121.325 121.223 -0.055 0.000 2.341 103 L HA 0.097 4.437 4.340 0.001 0.000 0.214 103 L C 0.202 177.046 176.870 -0.043 0.000 1.115 103 L CA -0.069 54.735 54.840 -0.060 0.000 0.820 103 L CB -0.249 41.775 42.059 -0.057 0.000 0.944 103 L HN 0.073 nan 8.230 nan 0.000 0.452 104 C N 1.224 120.512 119.300 -0.020 0.000 3.409 104 C HA -0.096 4.364 4.460 0.001 0.000 0.273 104 C C -1.385 173.595 174.990 -0.017 0.000 1.375 104 C CA -1.258 57.752 59.018 -0.013 0.000 2.175 104 C CB -2.516 25.188 27.740 -0.059 0.000 1.410 104 C HN 0.349 nan 8.230 nan 0.000 0.550 105 P HA 0.127 nan 4.420 nan 0.000 0.271 105 P C 0.581 177.883 177.300 0.003 0.000 1.233 105 P CA 0.630 63.728 63.100 -0.004 0.000 0.789 105 P CB 0.735 32.436 31.700 0.002 0.000 0.951 106 E N -0.822 119.382 120.200 0.007 0.000 2.447 106 E HA 0.060 4.411 4.350 0.001 0.000 0.204 106 E C 0.454 177.062 176.600 0.013 0.000 0.977 106 E CA 0.360 56.769 56.400 0.015 0.000 0.950 106 E CB 0.363 30.075 29.700 0.021 0.000 0.975 106 E HN 0.595 nan 8.360 nan 0.000 0.496 107 T N -3.042 111.518 114.554 0.011 0.000 2.907 107 T HA 0.609 4.959 4.350 0.001 0.000 0.292 107 T C 0.946 175.653 174.700 0.012 0.000 1.043 107 T CA -0.340 61.766 62.100 0.011 0.000 1.003 107 T CB 2.015 70.891 68.868 0.013 0.000 1.084 107 T HN -0.080 nan 8.240 nan 0.000 0.483 108 A N 1.043 123.870 122.820 0.013 0.000 1.908 108 A HA -0.095 4.226 4.320 0.001 0.000 0.218 108 A C 2.164 179.765 177.584 0.029 0.000 1.181 108 A CA 1.999 54.048 52.037 0.021 0.000 0.627 108 A CB -1.116 17.899 19.000 0.025 0.000 0.818 108 A HN 1.007 nan 8.150 nan 0.000 0.445 109 E N -0.578 119.637 120.200 0.025 0.000 2.021 109 E HA -0.283 4.067 4.350 0.001 0.000 0.200 109 E C 2.124 178.739 176.600 0.024 0.000 1.015 109 E CA 1.634 58.049 56.400 0.025 0.000 0.824 109 E CB -0.245 29.467 29.700 0.020 0.000 0.762 109 E HN 0.766 nan 8.360 nan 0.000 0.454 110 E N 0.164 120.375 120.200 0.019 0.000 2.065 110 E HA -0.259 4.091 4.350 0.001 0.000 0.201 110 E C 2.143 178.756 176.600 0.021 0.000 1.016 110 E CA 1.608 58.018 56.400 0.017 0.000 0.818 110 E CB -0.257 29.451 29.700 0.012 0.000 0.749 110 E HN 0.088 nan 8.360 nan 0.000 0.453 111 S N 0.084 115.798 115.700 0.023 0.000 2.369 111 S HA -0.258 4.212 4.470 0.001 0.000 0.225 111 S C 1.849 176.476 174.600 0.045 0.000 1.043 111 S CA 2.207 60.425 58.200 0.029 0.000 1.074 111 S CB -0.191 63.026 63.200 0.027 0.000 0.962 111 S HN 0.223 nan 8.310 nan 0.000 0.433 112 K N 1.093 121.523 120.400 0.050 0.000 2.097 112 K HA 0.093 4.413 4.320 0.001 0.000 0.206 112 K C 2.327 178.954 176.600 0.044 0.000 1.049 112 K CA 1.195 57.517 56.287 0.057 0.000 0.933 112 K CB -0.552 31.981 32.500 0.055 0.000 0.717 112 K HN 0.425 nan 8.250 nan 0.000 0.442 113 A N 1.019 123.859 122.820 0.033 0.000 1.865 113 A HA -0.163 4.157 4.320 0.001 0.000 0.217 113 A C 2.132 179.732 177.584 0.027 0.000 1.191 113 A CA 1.479 53.531 52.037 0.026 0.000 0.623 113 A CB -0.782 18.230 19.000 0.019 0.000 0.826 113 A HN 0.183 nan 8.150 nan 0.000 0.444 114 L N -1.118 120.122 121.223 0.028 0.000 2.056 114 L HA 0.009 4.350 4.340 0.001 0.000 0.207 114 L C 0.539 177.439 176.870 0.049 0.000 1.078 114 L CA 0.889 55.747 54.840 0.029 0.000 0.749 114 L CB -0.325 41.745 42.059 0.018 0.000 0.901 114 L HN 0.287 nan 8.230 nan 0.000 0.433 115 I N 0.769 121.375 120.570 0.059 0.000 2.778 115 I HA 0.128 4.298 4.170 0.001 0.000 0.285 115 I C -1.405 174.761 176.117 0.082 0.000 1.236 115 I CA -1.243 60.110 61.300 0.088 0.000 1.089 115 I CB 0.989 39.047 38.000 0.098 0.000 1.601 115 I HN -0.108 nan 8.210 nan 0.000 0.573 116 P HA -0.237 nan 4.420 nan 0.000 0.218 116 P C 1.474 178.804 177.300 0.049 0.000 1.146 116 P CA 1.503 64.629 63.100 0.045 0.000 0.820 116 P CB 0.098 31.812 31.700 0.023 0.000 0.778 117 S N -0.265 115.472 115.700 0.061 0.000 2.442 117 S HA -0.103 4.367 4.470 0.001 0.000 0.236 117 S C 2.037 176.684 174.600 0.079 0.000 1.007 117 S CA 0.757 58.996 58.200 0.064 0.000 0.965 117 S CB -1.607 61.645 63.200 0.086 0.000 0.773 117 S HN 0.146 nan 8.310 nan 0.000 0.504 118 L N 0.620 121.907 121.223 0.107 0.000 2.376 118 L HA 0.143 4.483 4.340 0.001 0.000 0.219 118 L C 1.167 178.099 176.870 0.104 0.000 1.133 118 L CA 0.332 55.258 54.840 0.143 0.000 0.816 118 L CB -0.549 41.626 42.059 0.194 0.000 0.933 118 L HN 0.283 nan 8.230 nan 0.000 0.449 119 E N 0.326 120.567 120.200 0.068 0.000 2.529 119 E HA 0.091 4.441 4.350 0.001 0.000 0.259 119 E C 1.170 177.779 176.600 0.015 0.000 0.966 119 E CA 1.045 57.474 56.400 0.047 0.000 0.937 119 E CB 0.301 30.020 29.700 0.031 0.000 0.923 119 E HN 0.293 nan 8.360 nan 0.000 0.468 120 G N 3.786 112.595 108.800 0.015 0.000 2.189 120 G HA2 -0.397 3.563 3.960 0.001 0.000 0.267 120 G HA3 -0.397 3.563 3.960 0.001 0.000 0.267 120 G C 1.204 176.045 174.900 -0.098 0.000 0.975 120 G CA 0.825 45.913 45.100 -0.021 0.000 0.644 120 G HN 0.543 nan 8.290 nan 0.000 0.537 121 R N -0.485 119.908 120.500 -0.177 0.000 2.080 121 R HA 0.414 4.754 4.340 0.001 0.000 0.222 121 R C 0.540 176.394 176.300 -0.744 0.000 1.107 121 R CA 1.462 57.222 56.100 -0.566 0.000 0.980 121 R CB -0.074 29.705 30.300 -0.868 0.000 0.879 121 R HN 0.456 nan 8.270 nan 0.000 0.439 122 F N -1.286 118.679 119.950 0.025 0.000 2.650 122 F HA 0.439 4.966 4.527 0.000 0.000 0.320 122 F C -0.211 175.600 175.800 0.019 0.000 1.091 122 F CA -1.647 56.366 58.000 0.021 0.000 0.962 122 F CB 0.621 39.635 39.000 0.022 0.000 1.363 122 F HN -0.335 nan 8.300 nan 0.000 0.482 123 E N 0.908 121.247 120.200 0.232 0.000 2.373 123 E HA 0.113 4.463 4.350 0.001 0.000 0.267 123 E C 0.431 177.101 176.600 0.117 0.000 1.032 123 E CA 0.268 56.746 56.400 0.129 0.000 0.889 123 E CB 0.452 30.207 29.700 0.092 0.000 0.984 123 E HN 0.502 nan 8.360 nan 0.000 0.425 124 D N 3.005 123.455 120.400 0.082 0.000 2.157 124 D HA -0.227 4.413 4.640 0.001 0.000 0.191 124 D C 1.230 177.552 176.300 0.036 0.000 1.004 124 D CA 1.345 55.380 54.000 0.059 0.000 0.854 124 D CB 0.205 41.031 40.800 0.043 0.000 0.936 124 D HN 0.517 nan 8.370 nan 0.000 0.446 125 E N 0.503 120.724 120.200 0.035 0.000 2.065 125 E HA -0.244 4.106 4.350 0.001 0.000 0.201 125 E C 2.093 178.696 176.600 0.005 0.000 1.016 125 E CA 0.975 57.387 56.400 0.020 0.000 0.818 125 E CB -0.345 29.370 29.700 0.025 0.000 0.749 125 E HN 0.529 nan 8.360 nan 0.000 0.453 126 E N 0.414 120.624 120.200 0.018 0.000 2.047 126 E HA -0.174 4.176 4.350 0.001 0.000 0.191 126 E C 2.243 178.765 176.600 -0.130 0.000 0.987 126 E CA 0.513 56.899 56.400 -0.023 0.000 0.799 126 E CB -0.048 29.681 29.700 0.048 0.000 0.752 126 E HN 0.042 nan 8.360 nan 0.000 0.449 127 L N 1.373 122.520 121.223 -0.126 0.000 2.079 127 L HA -0.220 4.121 4.340 0.001 0.000 0.210 127 L C 2.330 179.124 176.870 -0.127 0.000 1.081 127 L CA 1.869 56.580 54.840 -0.215 0.000 0.752 127 L CB -0.551 41.475 42.059 -0.055 0.000 0.896 127 L HN 0.134 nan 8.230 nan 0.000 0.433 128 Q N -1.262 118.503 119.800 -0.059 0.000 2.291 128 Q HA -0.174 4.166 4.340 0.001 0.000 0.205 128 Q C 2.145 178.121 176.000 -0.041 0.000 0.970 128 Q CA 1.286 57.068 55.803 -0.035 0.000 0.876 128 Q CB -0.165 28.566 28.738 -0.011 0.000 0.935 128 Q HN 0.525 nan 8.270 nan 0.000 0.455 129 Q N -0.188 119.578 119.800 -0.058 0.000 2.046 129 Q HA -0.066 4.275 4.340 0.001 0.000 0.200 129 Q C 2.084 178.047 176.000 -0.062 0.000 0.975 129 Q CA 1.378 57.151 55.803 -0.049 0.000 0.836 129 Q CB -0.112 28.596 28.738 -0.051 0.000 0.896 129 Q HN 0.513 nan 8.270 nan 0.000 0.428 130 I N 0.455 120.957 120.570 -0.114 0.000 2.179 130 I HA -0.304 3.866 4.170 0.001 0.000 0.242 130 I C 2.190 178.267 176.117 -0.066 0.000 1.088 130 I CA 0.658 61.886 61.300 -0.119 0.000 1.357 130 I CB -0.344 37.523 38.000 -0.223 0.000 1.051 130 I HN 0.151 nan 8.210 nan 0.000 0.409 131 L N 0.657 121.844 121.223 -0.060 0.000 1.989 131 L HA -0.260 4.080 4.340 0.001 0.000 0.211 131 L C 2.160 179.036 176.870 0.010 0.000 1.071 131 L CA 1.959 56.788 54.840 -0.019 0.000 0.749 131 L CB -0.937 41.112 42.059 -0.016 0.000 0.890 131 L HN 0.227 nan 8.230 nan 0.000 0.431 132 D N -0.601 119.803 120.400 0.006 0.000 2.149 132 D HA -0.189 4.451 4.640 0.001 0.000 0.198 132 D C 1.813 178.136 176.300 0.039 0.000 0.990 132 D CA 1.185 55.200 54.000 0.026 0.000 0.839 132 D CB -0.103 40.706 40.800 0.014 0.000 0.948 132 D HN 0.356 nan 8.370 nan 0.000 0.460 133 D N 0.390 120.802 120.400 0.020 0.000 2.097 133 D HA -0.075 4.565 4.640 0.001 0.000 0.195 133 D C 2.386 178.721 176.300 0.059 0.000 0.989 133 D CA 0.313 54.329 54.000 0.027 0.000 0.827 133 D CB -0.156 40.644 40.800 -0.001 0.000 0.966 133 D HN 0.257 nan 8.370 nan 0.000 0.456 134 I N 1.205 121.811 120.570 0.060 0.000 2.118 134 I HA -0.317 3.853 4.170 0.001 0.000 0.241 134 I C 2.516 178.750 176.117 0.195 0.000 1.070 134 I CA 1.098 62.474 61.300 0.125 0.000 1.327 134 I CB -0.352 37.718 38.000 0.116 0.000 1.034 134 I HN 0.005 nan 8.210 nan 0.000 0.405 135 Q N 0.246 120.131 119.800 0.141 0.000 2.133 135 Q HA -0.229 4.112 4.340 0.001 0.000 0.208 135 Q C 2.261 178.415 176.000 0.258 0.000 0.991 135 Q CA 2.285 58.192 55.803 0.174 0.000 0.867 135 Q CB -0.980 27.856 28.738 0.163 0.000 0.911 135 Q HN 0.528 nan 8.270 nan 0.000 0.417 136 T N 1.097 115.761 114.554 0.184 0.000 2.759 136 T HA -0.130 4.221 4.350 0.001 0.000 0.269 136 T C 1.703 176.520 174.700 0.196 0.000 1.042 136 T CA 1.528 63.725 62.100 0.162 0.000 1.140 136 T CB -0.004 68.918 68.868 0.091 0.000 0.864 136 T HN 0.119 nan 8.240 nan 0.000 0.455 137 K N 0.683 121.215 120.400 0.221 0.000 2.296 137 K HA 0.153 4.473 4.320 0.001 0.000 0.200 137 K C 0.852 177.687 176.600 0.391 0.000 1.048 137 K CA 0.171 56.617 56.287 0.265 0.000 0.966 137 K CB 0.022 32.638 32.500 0.193 0.000 0.754 137 K HN 0.120 nan 8.250 nan 0.000 0.466 138 R N 1.216 121.910 120.500 0.322 0.000 2.523 138 R HA -0.029 4.311 4.340 0.001 0.000 0.281 138 R C -0.340 176.029 176.300 0.115 0.000 0.969 138 R CA 0.515 56.603 56.100 -0.021 0.000 1.093 138 R CB 0.074 30.190 30.300 -0.307 0.000 0.917 138 R HN -0.000 nan 8.270 nan 0.000 0.408 139 S N 4.976 120.664 115.700 -0.019 0.000 3.681 139 S HA 0.155 4.625 4.470 0.001 0.000 0.203 139 S C 0.012 174.641 174.600 0.048 0.000 1.408 139 S CA -0.496 57.754 58.200 0.082 0.000 0.942 139 S CB -0.302 62.933 63.200 0.058 0.000 1.437 139 S HN 0.288 nan 8.310 nan 0.000 0.482 140 F N 2.360 122.273 119.950 -0.061 0.000 2.724 140 F HA 0.189 4.716 4.527 0.000 0.000 0.313 140 F C 1.501 177.267 175.800 -0.057 0.000 1.177 140 F CA 0.819 58.780 58.000 -0.065 0.000 1.352 140 F CB 0.305 39.277 39.000 -0.046 0.000 1.074 140 F HN 0.424 nan 8.300 nan 0.000 0.629 141 Q N -0.206 119.688 119.800 0.157 0.000 3.712 141 Q HA 0.579 4.919 4.340 0.001 0.000 0.242 141 Q C -1.009 175.027 176.000 0.059 0.000 0.837 141 Q CA 0.058 55.899 55.803 0.063 0.000 0.826 141 Q CB 0.006 28.738 28.738 -0.010 0.000 1.529 141 Q HN 1.466 nan 8.270 nan 0.000 0.405 142 Y N 0.000 120.348 120.300 0.080 0.000 2.660 142 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 142 Y CA 0.000 nan 58.100 nan 0.000 1.940 142 Y CB 0.000 nan 38.460 nan 0.000 1.050 142 Y HN 0.000 nan 8.280 nan 0.000 0.758