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 2hq7_1_A DATA FIRST_RESID 2 DATA SEQUENCE IDEKFLIESN ELVESSKIVX VGTNGENGYP NIKAXXRLKH DGLKKFWLST DATA SEQUENCE NTSTRXVERL KKNNKICLYF VDDNKFAGLX LVGTIEILHD RASKEXLWTD DATA SEQUENCE GCEIYYPLGI DDPDYTALCF TAEWGNYYRH LKNITFKIDE I 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.149 176.117 0.053 0.000 1.063 2 I CA 0.000 61.397 61.300 0.162 0.000 1.566 2 I CB 0.000 38.122 38.000 0.203 0.000 1.214 3 D N 4.458 124.960 120.400 0.171 0.000 2.363 3 D HA 0.108 4.740 4.640 -0.013 0.000 0.240 3 D C 0.602 176.717 176.300 -0.309 0.000 1.236 3 D CA 0.154 54.161 54.000 0.013 0.000 0.927 3 D CB 1.389 42.292 40.800 0.171 0.000 1.150 3 D HN 0.398 nan 8.370 nan 0.000 0.458 4 E N 0.830 120.893 120.200 -0.228 0.000 2.472 4 E HA -0.011 4.332 4.350 -0.013 0.000 0.196 4 E C 1.450 177.881 176.600 -0.281 0.000 1.033 4 E CA 0.187 56.408 56.400 -0.298 0.000 0.886 4 E CB 0.160 29.753 29.700 -0.179 0.000 0.944 4 E HN 0.524 nan 8.360 nan 0.000 0.492 5 K N 1.357 121.652 120.400 -0.176 0.000 2.007 5 K HA -0.081 4.232 4.320 -0.013 0.000 0.206 5 K C 1.812 178.328 176.600 -0.140 0.000 1.047 5 K CA 1.476 57.712 56.287 -0.085 0.000 0.937 5 K CB -1.360 31.167 32.500 0.046 0.000 0.718 5 K HN 0.281 nan 8.250 nan 0.000 0.438 6 F N 0.047 119.881 119.950 -0.193 0.000 2.558 6 F HA 0.302 4.821 4.527 -0.013 0.000 0.298 6 F C 2.253 177.723 175.800 -0.549 0.000 1.119 6 F CA 0.802 58.574 58.000 -0.380 0.000 1.451 6 F CB -0.721 38.149 39.000 -0.218 0.000 1.091 6 F HN 0.077 nan 8.300 nan 0.000 0.563 7 L N 0.270 120.851 121.223 -1.071 0.000 2.341 7 L HA 0.223 4.555 4.340 -0.013 0.000 0.214 7 L C 2.336 178.931 176.870 -0.459 0.000 1.115 7 L CA 1.386 55.730 54.840 -0.828 0.000 0.820 7 L CB -1.350 40.179 42.059 -0.883 0.000 0.944 7 L HN 0.459 nan 8.230 nan 0.000 0.452 8 I N -0.905 119.446 120.570 -0.364 0.000 2.233 8 I HA -0.249 3.913 4.170 -0.013 0.000 0.243 8 I C 2.653 178.653 176.117 -0.195 0.000 1.093 8 I CA 1.523 62.690 61.300 -0.223 0.000 1.380 8 I CB -0.078 37.827 38.000 -0.159 0.000 1.067 8 I HN 0.514 nan 8.210 nan 0.000 0.413 9 E N 0.207 120.271 120.200 -0.226 0.000 2.118 9 E HA -0.189 4.153 4.350 -0.013 0.000 0.195 9 E C 2.291 178.757 176.600 -0.222 0.000 0.992 9 E CA 1.431 57.715 56.400 -0.195 0.000 0.804 9 E CB 0.035 29.622 29.700 -0.188 0.000 0.741 9 E HN 0.352 nan 8.360 nan 0.000 0.458 10 S N 0.693 116.190 115.700 -0.338 0.000 2.356 10 S HA -0.121 4.341 4.470 -0.013 0.000 0.223 10 S C 1.655 176.151 174.600 -0.172 0.000 1.032 10 S CA 0.819 58.891 58.200 -0.213 0.000 1.005 10 S CB -0.217 62.876 63.200 -0.178 0.000 0.867 10 S HN 0.304 nan 8.310 nan 0.000 0.449 11 N N 0.951 119.553 118.700 -0.163 0.000 2.188 11 N HA -0.080 4.652 4.740 -0.013 0.000 0.184 11 N C 1.681 177.128 175.510 -0.105 0.000 1.018 11 N CA 0.929 53.909 53.050 -0.116 0.000 0.858 11 N CB -0.174 38.262 38.487 -0.086 0.000 0.989 11 N HN 0.544 nan 8.380 nan 0.000 0.426 12 E N 0.631 120.774 120.200 -0.095 0.000 2.072 12 E HA -0.141 4.201 4.350 -0.013 0.000 0.191 12 E C 1.928 178.489 176.600 -0.066 0.000 0.985 12 E CA 0.480 56.844 56.400 -0.060 0.000 0.801 12 E CB -0.030 29.643 29.700 -0.045 0.000 0.750 12 E HN 0.095 nan 8.360 nan 0.000 0.452 13 L N 0.682 121.853 121.223 -0.087 0.000 2.017 13 L HA -0.167 4.166 4.340 -0.013 0.000 0.208 13 L C 2.232 178.993 176.870 -0.181 0.000 1.073 13 L CA 1.439 56.229 54.840 -0.082 0.000 0.745 13 L CB -0.490 41.535 42.059 -0.056 0.000 0.894 13 L HN -0.037 nan 8.230 nan 0.000 0.432 14 V N -0.404 119.283 119.914 -0.378 0.000 2.343 14 V HA -0.291 3.821 4.120 -0.013 0.000 0.247 14 V C 2.458 178.376 176.094 -0.294 0.000 1.051 14 V CA 1.993 63.948 62.300 -0.575 0.000 1.036 14 V CB -0.597 30.853 31.823 -0.622 0.000 0.654 14 V HN 0.501 nan 8.190 nan 0.000 0.451 15 E N 0.385 120.487 120.200 -0.164 0.000 2.204 15 E HA -0.137 4.205 4.350 -0.013 0.000 0.194 15 E C 2.190 178.805 176.600 0.026 0.000 0.989 15 E CA 1.319 57.714 56.400 -0.009 0.000 0.824 15 E CB -0.122 29.613 29.700 0.058 0.000 0.756 15 E HN 0.750 nan 8.360 nan 0.000 0.477 16 S N 0.126 115.829 115.700 0.005 0.000 2.528 16 S HA -0.006 4.456 4.470 -0.013 0.000 0.219 16 S C 1.011 175.646 174.600 0.058 0.000 0.985 16 S CA -0.165 58.055 58.200 0.034 0.000 0.914 16 S CB 0.094 63.310 63.200 0.026 0.000 0.776 16 S HN 0.093 nan 8.310 nan 0.000 0.526 17 S N 0.443 116.190 115.700 0.078 0.000 2.489 17 S HA 0.680 5.142 4.470 -0.013 0.000 0.277 17 S C 0.640 175.321 174.600 0.134 0.000 1.230 17 S CA -0.169 58.117 58.200 0.142 0.000 1.053 17 S CB 1.470 64.856 63.200 0.311 0.000 0.955 17 S HN 0.533 nan 8.310 nan 0.000 0.488 18 K N 3.213 123.672 120.400 0.098 0.000 2.244 18 K HA 0.390 4.702 4.320 -0.013 0.000 0.200 18 K C 0.658 177.289 176.600 0.053 0.000 1.052 18 K CA 0.532 56.868 56.287 0.081 0.000 0.980 18 K CB -0.199 32.339 32.500 0.064 0.000 0.838 18 K HN 0.757 nan 8.250 nan 0.000 0.481 19 I N 1.009 121.597 120.570 0.029 0.000 2.441 19 I HA 0.555 4.717 4.170 -0.013 0.000 0.295 19 I C -0.126 175.941 176.117 -0.082 0.000 0.994 19 I CA -1.638 59.645 61.300 -0.029 0.000 1.144 19 I CB 1.212 39.194 38.000 -0.030 0.000 1.314 19 I HN 0.078 nan 8.210 nan 0.000 0.445 23 G N 2.349 111.036 108.800 -0.188 0.000 2.343 23 G HA2 0.761 4.713 3.960 -0.013 0.000 0.319 23 G HA3 0.761 4.713 3.960 -0.013 0.000 0.319 23 G C -0.150 174.686 174.900 -0.106 0.000 1.126 23 G CA 0.130 45.150 45.100 -0.133 0.000 0.889 23 G HN 0.946 nan 8.290 nan 0.000 0.457 24 T N -0.666 113.847 114.554 -0.068 0.000 2.901 24 T HA 0.452 4.794 4.350 -0.013 0.000 0.293 24 T C -0.513 174.176 174.700 -0.018 0.000 1.084 24 T CA -1.171 60.905 62.100 -0.041 0.000 1.008 24 T CB 1.935 70.783 68.868 -0.034 0.000 1.170 24 T HN 0.252 nan 8.240 nan 0.000 0.509 25 N N 1.052 119.750 118.700 -0.003 0.000 2.406 25 N HA 0.409 5.141 4.740 -0.013 0.000 0.251 25 N C 0.438 175.962 175.510 0.023 0.000 1.069 25 N CA -0.066 52.991 53.050 0.011 0.000 0.947 25 N CB 1.365 39.859 38.487 0.012 0.000 1.111 25 N HN 0.910 nan 8.380 nan 0.000 0.497 26 G N 0.303 109.128 108.800 0.042 0.000 2.568 26 G HA2 0.078 4.030 3.960 -0.013 0.000 0.293 26 G HA3 0.078 4.030 3.960 -0.013 0.000 0.293 26 G C -0.412 174.531 174.900 0.073 0.000 1.347 26 G CA -0.288 44.843 45.100 0.051 0.000 1.039 26 G HN 0.352 nan 8.290 nan 0.000 0.523 27 E N 0.140 120.383 120.200 0.071 0.000 2.413 27 E HA 0.109 4.451 4.350 -0.013 0.000 0.263 27 E C 0.494 177.190 176.600 0.159 0.000 1.015 27 E CA 0.192 56.639 56.400 0.079 0.000 0.916 27 E CB 0.427 30.154 29.700 0.045 0.000 0.947 27 E HN 0.571 nan 8.360 nan 0.000 0.440 28 N N 1.234 120.014 118.700 0.134 0.000 2.800 28 N HA -0.252 4.480 4.740 -0.013 0.000 0.250 28 N C 0.745 176.332 175.510 0.128 0.000 1.078 28 N CA 1.436 54.591 53.050 0.175 0.000 0.804 28 N CB -1.470 37.181 38.487 0.272 0.000 1.135 28 N HN 1.076 nan 8.380 nan 0.000 0.565 29 G N -1.676 107.161 108.800 0.061 0.000 2.157 29 G HA2 -0.323 3.629 3.960 -0.013 0.000 0.239 29 G HA3 -0.323 3.629 3.960 -0.013 0.000 0.239 29 G C -0.312 174.495 174.900 -0.154 0.000 0.982 29 G CA 0.319 45.370 45.100 -0.081 0.000 0.650 29 G HN 0.423 nan 8.290 nan 0.000 0.527 30 Y N 0.826 121.120 120.300 -0.011 0.000 2.342 30 Y HA 0.555 5.097 4.550 -0.014 0.000 0.334 30 Y C -1.768 174.119 175.900 -0.021 0.000 1.067 30 Y CA -2.376 55.714 58.100 -0.016 0.000 1.128 30 Y CB 1.550 40.000 38.460 -0.018 0.000 1.200 30 Y HN -0.022 nan 8.280 nan 0.000 0.464 31 P HA 0.131 nan 4.420 nan 0.000 0.272 31 P C -1.088 176.240 177.300 0.047 0.000 1.230 31 P CA -0.328 62.801 63.100 0.049 0.000 0.788 31 P CB 0.723 32.429 31.700 0.011 0.000 0.949 32 N N 0.317 119.019 118.700 0.004 0.000 2.242 32 N HA 0.551 5.283 4.740 -0.013 0.000 0.292 32 N C -1.111 174.371 175.510 -0.048 0.000 1.125 32 N CA -0.638 52.403 53.050 -0.016 0.000 0.783 32 N CB 1.595 40.075 38.487 -0.012 0.000 1.558 32 N HN 0.253 nan 8.380 nan 0.000 0.472 33 I N 1.258 121.791 120.570 -0.061 0.000 2.608 33 I HA 0.413 4.575 4.170 -0.013 0.000 0.295 33 I C -0.627 175.443 176.117 -0.078 0.000 1.049 33 I CA -0.577 60.672 61.300 -0.086 0.000 1.063 33 I CB 2.281 40.219 38.000 -0.103 0.000 1.248 33 I HN 0.319 nan 8.210 nan 0.000 0.424 34 K N 3.980 124.326 120.400 -0.090 0.000 2.525 34 K HA 0.773 5.085 4.320 -0.013 0.000 0.254 34 K C -1.084 175.457 176.600 -0.098 0.000 0.934 34 K CA -0.450 55.790 56.287 -0.078 0.000 0.802 34 K CB 2.411 34.874 32.500 -0.063 0.000 1.295 34 K HN 0.730 nan 8.250 nan 0.000 0.433 39 L N 2.042 123.417 121.223 0.253 0.000 2.145 39 L HA 0.345 4.677 4.340 -0.013 0.000 0.201 39 L C 0.708 177.722 176.870 0.239 0.000 1.075 39 L CA 0.828 55.797 54.840 0.216 0.000 0.773 39 L CB 0.114 42.319 42.059 0.244 0.000 0.936 39 L HN 0.499 nan 8.230 nan 0.000 0.451 40 K N -1.411 119.217 120.400 0.380 0.000 2.575 40 K HA 0.385 4.697 4.320 -0.013 0.000 0.279 40 K C -1.698 175.269 176.600 0.612 0.000 0.969 40 K CA -0.695 55.814 56.287 0.370 0.000 0.868 40 K CB 2.108 34.694 32.500 0.143 0.000 1.457 40 K HN 0.194 nan 8.250 nan 0.000 0.426 41 H N -1.647 117.596 119.070 0.288 0.000 2.990 41 H HA 0.452 5.001 4.556 -0.013 0.000 0.336 41 H C -1.808 173.543 175.328 0.039 0.000 1.306 41 H CA -0.950 55.100 56.048 0.004 0.000 1.118 41 H CB 2.069 31.549 29.762 -0.471 0.000 1.856 41 H HN 0.322 nan 8.280 nan 0.000 0.538 42 D N 1.002 121.299 120.400 -0.172 0.000 2.473 42 D HA 0.334 4.966 4.640 -0.013 0.000 0.253 42 D C 0.929 177.153 176.300 -0.127 0.000 1.233 42 D CA 0.750 54.663 54.000 -0.145 0.000 0.908 42 D CB 1.267 42.072 40.800 0.008 0.000 1.170 42 D HN 1.100 nan 8.370 nan 0.000 0.558 43 G N 3.250 112.026 108.800 -0.040 0.000 2.634 43 G HA2 -0.318 3.634 3.960 -0.013 0.000 0.309 43 G HA3 -0.318 3.634 3.960 -0.013 0.000 0.309 43 G C 0.818 175.747 174.900 0.048 0.000 1.265 43 G CA 0.612 45.734 45.100 0.037 0.000 0.998 43 G HN 0.570 nan 8.290 nan 0.000 0.551 44 L N 0.343 121.617 121.223 0.085 0.000 2.667 44 L HA 0.316 4.648 4.340 -0.013 0.000 0.232 44 L C 2.244 179.276 176.870 0.270 0.000 1.138 44 L CA 0.796 55.793 54.840 0.262 0.000 0.921 44 L CB 0.287 42.516 42.059 0.283 0.000 1.180 44 L HN 0.447 nan 8.230 nan 0.000 0.487 45 K N 0.971 121.395 120.400 0.039 0.000 2.168 45 K HA 0.150 4.462 4.320 -0.013 0.000 0.201 45 K C 0.235 176.756 176.600 -0.133 0.000 1.049 45 K CA 1.041 57.318 56.287 -0.017 0.000 0.974 45 K CB 0.524 32.998 32.500 -0.043 0.000 0.792 45 K HN -0.042 nan 8.250 nan 0.000 0.463 46 K N -0.080 120.126 120.400 -0.324 0.000 2.427 46 K HA 0.322 4.634 4.320 -0.013 0.000 0.252 46 K C -1.339 174.793 176.600 -0.780 0.000 0.931 46 K CA -0.670 55.308 56.287 -0.515 0.000 0.793 46 K CB 1.829 33.944 32.500 -0.641 0.000 1.211 46 K HN -0.149 nan 8.250 nan 0.000 0.426 47 F N 1.534 121.270 119.950 -0.357 0.000 2.557 47 F HA 0.376 4.896 4.527 -0.012 0.000 0.316 47 F C -0.578 175.083 175.800 -0.232 0.000 1.141 47 F CA -0.710 57.260 58.000 -0.050 0.000 0.922 47 F CB 1.396 40.547 39.000 0.252 0.000 1.194 47 F HN 0.313 nan 8.300 nan 0.000 0.443 48 W N 5.823 127.307 121.300 0.307 0.000 2.391 48 W HA 0.682 5.334 4.660 -0.013 0.000 0.311 48 W C -0.941 175.703 176.519 0.210 0.000 1.087 48 W CA -0.712 56.762 57.345 0.215 0.000 1.209 48 W CB 1.646 31.193 29.460 0.145 0.000 1.273 48 W HN 0.297 nan 8.180 nan 0.000 0.482 49 L N 2.860 124.275 121.223 0.319 0.000 2.341 49 L HA 0.542 4.874 4.340 -0.013 0.000 0.267 49 L C 0.319 177.303 176.870 0.190 0.000 1.009 49 L CA -0.774 54.188 54.840 0.205 0.000 0.819 49 L CB 2.113 44.229 42.059 0.096 0.000 1.323 49 L HN 0.302 nan 8.230 nan 0.000 0.425 50 S N -0.281 115.519 115.700 0.167 0.000 2.568 50 S HA 0.871 5.333 4.470 -0.013 0.000 0.293 50 S C -0.656 174.027 174.600 0.138 0.000 1.089 50 S CA -0.600 57.722 58.200 0.205 0.000 0.945 50 S CB 2.474 65.904 63.200 0.383 0.000 1.077 50 S HN 0.699 nan 8.310 nan 0.000 0.485 51 T N 0.705 115.359 114.554 0.166 0.000 2.739 51 T HA 0.423 4.765 4.350 -0.013 0.000 0.303 51 T C -1.738 173.086 174.700 0.207 0.000 1.389 51 T CA -0.887 61.292 62.100 0.132 0.000 1.001 51 T CB 1.069 69.964 68.868 0.045 0.000 1.436 51 T HN 0.944 nan 8.240 nan 0.000 0.500 52 N N 1.457 120.269 118.700 0.186 0.000 2.530 52 N HA 0.131 4.864 4.740 -0.013 0.000 0.273 52 N C -0.332 175.247 175.510 0.115 0.000 1.173 52 N CA -0.162 53.016 53.050 0.212 0.000 0.967 52 N CB 0.470 39.071 38.487 0.191 0.000 1.109 52 N HN 0.565 nan 8.380 nan 0.000 0.453 53 T N 1.123 115.735 114.554 0.096 0.000 2.905 53 T HA 0.071 4.413 4.350 -0.013 0.000 0.299 53 T C 0.323 175.059 174.700 0.060 0.000 1.024 53 T CA 0.244 62.380 62.100 0.060 0.000 1.151 53 T CB 0.020 68.921 68.868 0.055 0.000 0.987 53 T HN 0.662 nan 8.240 nan 0.000 0.535 54 S N 1.430 117.159 115.700 0.048 0.000 2.652 54 S HA 0.356 4.818 4.470 -0.013 0.000 0.273 54 S C 1.115 175.738 174.600 0.038 0.000 1.172 54 S CA -0.278 57.947 58.200 0.041 0.000 1.009 54 S CB 1.098 64.319 63.200 0.034 0.000 1.094 54 S HN 0.825 nan 8.310 nan 0.000 0.471 55 T N 1.937 116.512 114.554 0.034 0.000 2.904 55 T HA 0.047 4.389 4.350 -0.013 0.000 0.267 55 T C 1.159 175.876 174.700 0.028 0.000 1.059 55 T CA 0.498 62.618 62.100 0.033 0.000 1.137 55 T CB -0.310 68.573 68.868 0.025 0.000 0.879 55 T HN 0.739 nan 8.240 nan 0.000 0.467 59 E N 1.178 121.401 120.200 0.038 0.000 2.072 59 E HA -0.137 4.205 4.350 -0.013 0.000 0.191 59 E C 1.940 178.556 176.600 0.027 0.000 0.985 59 E CA 1.703 58.122 56.400 0.031 0.000 0.801 59 E CB -0.304 29.410 29.700 0.023 0.000 0.750 59 E HN 0.562 nan 8.360 nan 0.000 0.452 60 R N 0.606 121.120 120.500 0.024 0.000 2.097 60 R HA -0.117 4.215 4.340 -0.013 0.000 0.236 60 R C 2.395 178.709 176.300 0.023 0.000 1.135 60 R CA 1.488 57.601 56.100 0.021 0.000 0.934 60 R CB -0.414 29.896 30.300 0.016 0.000 0.846 60 R HN 0.167 nan 8.270 nan 0.000 0.431 61 L N 0.970 122.208 121.223 0.024 0.000 2.275 61 L HA -0.131 4.201 4.340 -0.013 0.000 0.215 61 L C 2.707 179.596 176.870 0.032 0.000 1.119 61 L CA 1.420 56.275 54.840 0.025 0.000 0.790 61 L CB -0.311 41.761 42.059 0.021 0.000 0.919 61 L HN 0.260 nan 8.230 nan 0.000 0.443 62 K N -0.420 120.003 120.400 0.038 0.000 2.167 62 K HA -0.063 4.249 4.320 -0.013 0.000 0.203 62 K C 1.853 178.471 176.600 0.030 0.000 1.052 62 K CA 0.674 56.984 56.287 0.040 0.000 0.956 62 K CB -0.388 32.139 32.500 0.046 0.000 0.735 62 K HN 0.380 nan 8.250 nan 0.000 0.451 63 K N 0.223 120.639 120.400 0.026 0.000 2.062 63 K HA 0.068 4.380 4.320 -0.013 0.000 0.205 63 K C 0.716 177.329 176.600 0.022 0.000 1.051 63 K CA 1.198 57.498 56.287 0.022 0.000 0.941 63 K CB 0.029 32.542 32.500 0.021 0.000 0.719 63 K HN 0.302 nan 8.250 nan 0.000 0.440 64 N N 0.497 119.211 118.700 0.023 0.000 2.629 64 N HA 0.014 4.746 4.740 -0.013 0.000 0.277 64 N C -1.259 174.265 175.510 0.023 0.000 1.188 64 N CA -0.219 52.844 53.050 0.022 0.000 0.835 64 N CB 0.792 39.291 38.487 0.020 0.000 1.420 64 N HN 0.063 nan 8.380 nan 0.000 0.542 65 N N 1.984 120.700 118.700 0.027 0.000 2.268 65 N HA 0.033 4.765 4.740 -0.013 0.000 0.204 65 N C -0.532 175.002 175.510 0.041 0.000 1.124 65 N CA 0.037 53.106 53.050 0.032 0.000 0.838 65 N CB 0.218 38.725 38.487 0.032 0.000 0.994 65 N HN 0.369 nan 8.380 nan 0.000 0.489 66 K N 1.217 121.638 120.400 0.035 0.000 2.312 66 K HA 0.332 4.644 4.320 -0.013 0.000 0.287 66 K C 0.122 176.738 176.600 0.028 0.000 1.062 66 K CA -0.250 56.062 56.287 0.041 0.000 0.934 66 K CB 0.966 33.489 32.500 0.039 0.000 1.027 66 K HN 0.367 nan 8.250 nan 0.000 0.478 67 I N -0.926 119.668 120.570 0.039 0.000 3.279 67 I HA 0.632 4.794 4.170 -0.013 0.000 0.315 67 I C -0.818 175.258 176.117 -0.068 0.000 1.187 67 I CA -1.089 60.196 61.300 -0.025 0.000 0.953 67 I CB 1.952 39.921 38.000 -0.053 0.000 1.279 67 I HN 0.702 nan 8.210 nan 0.000 0.465 68 C N 1.838 121.026 119.300 -0.187 0.000 2.994 68 C HA 0.868 5.320 4.460 -0.013 0.000 0.304 68 C C -1.029 173.696 174.990 -0.442 0.000 1.273 68 C CA -0.706 58.143 59.018 -0.282 0.000 1.537 68 C CB 1.041 28.657 27.740 -0.206 0.000 2.001 68 C HN 0.799 nan 8.230 nan 0.000 0.471 69 L N 2.152 123.035 121.223 -0.566 0.000 2.334 69 L HA 0.621 4.953 4.340 -0.013 0.000 0.276 69 L C -0.654 175.978 176.870 -0.397 0.000 1.014 69 L CA -0.190 54.263 54.840 -0.645 0.000 0.815 69 L CB 1.340 42.827 42.059 -0.953 0.000 1.268 69 L HN 0.852 nan 8.230 nan 0.000 0.428 70 Y N 2.505 122.458 120.300 -0.579 0.000 2.406 70 Y HA 0.607 5.149 4.550 -0.013 0.000 0.340 70 Y C -1.380 174.209 175.900 -0.520 0.000 0.975 70 Y CA -0.843 57.033 58.100 -0.373 0.000 1.056 70 Y CB 1.433 39.744 38.460 -0.249 0.000 1.210 70 Y HN 0.398 nan 8.280 nan 0.000 0.448 71 F N 5.683 125.324 119.950 -0.515 0.000 2.375 71 F HA 0.467 4.986 4.527 -0.014 0.000 0.361 71 F C -0.388 175.163 175.800 -0.416 0.000 1.117 71 F CA -1.058 56.745 58.000 -0.328 0.000 1.037 71 F CB 1.163 40.020 39.000 -0.238 0.000 1.192 71 F HN 0.132 nan 8.300 nan 0.000 0.452 72 V N 2.911 122.810 119.914 -0.025 0.000 2.555 72 V HA 0.018 4.130 4.120 -0.013 0.000 0.286 72 V C 0.156 176.274 176.094 0.040 0.000 1.044 72 V CA -0.357 61.966 62.300 0.039 0.000 1.026 72 V CB 0.866 32.757 31.823 0.113 0.000 0.981 72 V HN 0.570 nan 8.190 nan 0.000 0.480 73 D N 3.390 123.802 120.400 0.020 0.000 2.317 73 D HA 0.108 4.740 4.640 -0.013 0.000 0.252 73 D C 0.300 176.632 176.300 0.054 0.000 1.174 73 D CA -0.181 53.844 54.000 0.041 0.000 0.866 73 D CB 1.599 42.420 40.800 0.035 0.000 1.127 73 D HN 0.531 nan 8.370 nan 0.000 0.467 74 D N 2.099 122.532 120.400 0.056 0.000 2.349 74 D HA 0.022 4.654 4.640 -0.013 0.000 0.215 74 D C 0.534 176.867 176.300 0.056 0.000 1.016 74 D CA 0.371 54.405 54.000 0.056 0.000 0.870 74 D CB 0.388 41.217 40.800 0.048 0.000 0.917 74 D HN 0.363 nan 8.370 nan 0.000 0.524 75 N N 0.212 118.946 118.700 0.057 0.000 2.171 75 N HA 0.069 4.801 4.740 -0.013 0.000 0.212 75 N C -0.091 175.457 175.510 0.063 0.000 1.184 75 N CA 0.134 53.216 53.050 0.055 0.000 0.888 75 N CB 1.300 39.815 38.487 0.047 0.000 1.038 75 N HN 0.279 nan 8.380 nan 0.000 0.517 76 K N -1.098 119.347 120.400 0.075 0.000 2.642 76 K HA 0.215 4.527 4.320 -0.013 0.000 0.290 76 K C -1.600 175.076 176.600 0.127 0.000 1.006 76 K CA -0.764 55.578 56.287 0.091 0.000 0.869 76 K CB 0.643 33.178 32.500 0.057 0.000 1.499 76 K HN -0.237 nan 8.250 nan 0.000 0.403 77 F N 1.887 121.821 119.950 -0.027 0.000 2.541 77 F HA 0.477 5.001 4.527 -0.005 0.000 0.347 77 F C -0.505 175.261 175.800 -0.058 0.000 1.242 77 F CA 0.347 58.329 58.000 -0.030 0.000 1.123 77 F CB -0.229 38.754 39.000 -0.029 0.000 1.354 77 F HN 0.747 nan 8.300 nan 0.000 0.621 78 A N 3.068 125.704 122.820 -0.306 0.000 2.597 78 A HA 0.818 5.130 4.320 -0.013 0.000 0.292 78 A C -0.769 176.679 177.584 -0.227 0.000 1.057 78 A CA -0.160 51.688 52.037 -0.314 0.000 0.674 78 A CB 0.864 19.741 19.000 -0.205 0.000 1.278 78 A HN 1.128 nan 8.150 nan 0.000 0.416 79 G N -0.870 107.792 108.800 -0.230 0.000 2.523 79 G HA2 0.686 4.638 3.960 -0.013 0.000 0.291 79 G HA3 0.686 4.638 3.960 -0.013 0.000 0.291 79 G C -1.867 172.982 174.900 -0.085 0.000 1.450 79 G CA 0.042 45.001 45.100 -0.235 0.000 0.790 79 G HN 1.786 nan 8.290 nan 0.000 0.496 83 V N 0.916 120.607 119.914 -0.372 0.000 2.680 83 V HA 1.025 5.137 4.120 -0.013 0.000 0.309 83 V C 0.334 176.357 176.094 -0.118 0.000 1.052 83 V CA 0.389 62.453 62.300 -0.393 0.000 0.908 83 V CB 1.606 32.774 31.823 -1.091 0.000 1.001 83 V HN 1.047 nan 8.190 nan 0.000 0.431 84 G N 2.819 111.685 108.800 0.111 0.000 2.435 84 G HA2 0.561 4.513 3.960 -0.013 0.000 0.228 84 G HA3 0.561 4.513 3.960 -0.013 0.000 0.228 84 G C -0.579 174.383 174.900 0.103 0.000 1.198 84 G CA 0.280 45.380 45.100 0.000 0.000 0.948 84 G HN 0.911 nan 8.290 nan 0.000 0.487 85 T N -1.733 112.816 114.554 -0.007 0.000 2.924 85 T HA 0.790 5.132 4.350 -0.013 0.000 0.291 85 T C -0.655 174.102 174.700 0.094 0.000 1.045 85 T CA -0.623 61.509 62.100 0.054 0.000 1.015 85 T CB 2.205 71.074 68.868 0.002 0.000 1.103 85 T HN 0.894 nan 8.240 nan 0.000 0.496 86 I N 0.911 121.547 120.570 0.109 0.000 2.785 86 I HA 0.604 4.766 4.170 -0.013 0.000 0.302 86 I C -1.099 175.044 176.117 0.044 0.000 1.069 86 I CA -0.960 60.407 61.300 0.111 0.000 1.045 86 I CB 2.003 40.079 38.000 0.126 0.000 1.236 86 I HN 1.035 nan 8.210 nan 0.000 0.429 87 E N 6.891 127.106 120.200 0.026 0.000 2.292 87 E HA 0.433 4.775 4.350 -0.013 0.000 0.272 87 E C -1.601 174.983 176.600 -0.026 0.000 0.881 87 E CA -0.790 55.614 56.400 0.006 0.000 0.754 87 E CB 2.089 31.796 29.700 0.013 0.000 1.201 87 E HN 0.495 nan 8.360 nan 0.000 0.425 88 I N 3.338 123.852 120.570 -0.092 0.000 2.496 88 I HA 0.081 4.243 4.170 -0.013 0.000 0.285 88 I C -0.004 175.934 176.117 -0.298 0.000 1.080 88 I CA -0.459 60.697 61.300 -0.241 0.000 1.404 88 I CB 0.603 38.350 38.000 -0.422 0.000 1.403 88 I HN 0.458 nan 8.210 nan 0.000 0.539 89 L N 6.990 128.077 121.223 -0.227 0.000 2.315 89 L HA 0.242 4.574 4.340 -0.013 0.000 0.278 89 L C 1.050 177.809 176.870 -0.185 0.000 1.088 89 L CA -0.415 54.349 54.840 -0.127 0.000 0.899 89 L CB -0.036 42.020 42.059 -0.005 0.000 1.277 89 L HN 0.663 nan 8.230 nan 0.000 0.431 90 H N 0.805 119.861 119.070 -0.023 0.000 2.529 90 H HA -0.011 4.537 4.556 -0.013 0.000 0.277 90 H C 0.288 175.588 175.328 -0.047 0.000 0.999 90 H CA 0.293 56.316 56.048 -0.042 0.000 1.256 90 H CB 0.236 29.984 29.762 -0.023 0.000 1.402 90 H HN 0.623 nan 8.280 nan 0.000 0.566 91 D N 0.628 121.070 120.400 0.070 0.000 2.304 91 D HA -0.003 4.629 4.640 -0.013 0.000 0.250 91 D C 1.165 177.466 176.300 0.002 0.000 1.107 91 D CA -0.433 53.589 54.000 0.037 0.000 0.885 91 D CB 1.846 42.669 40.800 0.038 0.000 1.192 91 D HN 0.086 nan 8.370 nan 0.000 0.436 92 R N 1.861 122.361 120.500 0.000 0.000 2.096 92 R HA -0.168 4.164 4.340 -0.013 0.000 0.235 92 R C 2.074 178.376 176.300 0.003 0.000 1.127 92 R CA 1.497 57.594 56.100 -0.006 0.000 0.968 92 R CB -0.360 29.936 30.300 -0.006 0.000 0.861 92 R HN 0.656 nan 8.270 nan 0.000 0.440 93 A N 0.267 123.090 122.820 0.004 0.000 1.873 93 A HA -0.209 4.103 4.320 -0.013 0.000 0.218 93 A C 2.217 179.806 177.584 0.008 0.000 1.193 93 A CA 2.208 54.248 52.037 0.005 0.000 0.629 93 A CB -0.746 18.257 19.000 0.004 0.000 0.826 93 A HN 0.430 nan 8.150 nan 0.000 0.447 94 S N -0.267 115.438 115.700 0.007 0.000 2.368 94 S HA -0.165 4.297 4.470 -0.013 0.000 0.225 94 S C 1.925 176.540 174.600 0.025 0.000 1.030 94 S CA 1.755 59.958 58.200 0.004 0.000 0.999 94 S CB -0.265 62.946 63.200 0.018 0.000 0.844 94 S HN 0.652 nan 8.310 nan 0.000 0.459 95 K N 1.186 121.600 120.400 0.023 0.000 2.148 95 K HA -0.010 4.302 4.320 -0.013 0.000 0.204 95 K C 1.287 178.056 176.600 0.281 0.000 1.050 95 K CA 0.613 56.957 56.287 0.094 0.000 0.942 95 K CB 0.005 32.453 32.500 -0.086 0.000 0.724 95 K HN 0.473 nan 8.250 nan 0.000 0.446 99 W N 4.492 125.851 121.300 0.098 0.000 2.322 99 W HA 0.337 4.990 4.660 -0.012 0.000 0.328 99 W C -0.050 176.489 176.519 0.032 0.000 1.395 99 W CA 1.341 58.724 57.345 0.064 0.000 1.267 99 W CB 0.835 30.320 29.460 0.042 0.000 1.259 99 W HN 0.073 nan 8.180 nan 0.000 0.560 100 T N 2.824 117.106 114.554 -0.453 0.000 2.863 100 T HA 0.174 4.516 4.350 -0.013 0.000 0.285 100 T C -0.454 173.941 174.700 -0.508 0.000 1.009 100 T CA -0.895 61.024 62.100 -0.302 0.000 0.989 100 T CB 1.773 70.534 68.868 -0.179 0.000 1.004 100 T HN 0.287 nan 8.240 nan 0.000 0.455 101 D N 1.472 121.754 120.400 -0.196 0.000 2.531 101 D HA 0.398 5.030 4.640 -0.013 0.000 0.239 101 D C 1.485 177.685 176.300 -0.167 0.000 1.144 101 D CA 2.050 55.974 54.000 -0.126 0.000 0.869 101 D CB 0.502 41.293 40.800 -0.015 0.000 1.160 101 D HN 1.109 nan 8.370 nan 0.000 0.484 102 G N 1.329 110.017 108.800 -0.187 0.000 2.481 102 G HA2 -0.287 3.665 3.960 -0.013 0.000 0.200 102 G HA3 -0.287 3.665 3.960 -0.013 0.000 0.200 102 G C 1.473 176.256 174.900 -0.196 0.000 1.012 102 G CA 0.080 45.090 45.100 -0.151 0.000 0.676 102 G HN 0.592 nan 8.290 nan 0.000 0.488 103 C N 2.536 121.554 119.300 -0.470 0.000 2.432 103 C HA 0.084 4.536 4.460 -0.013 0.000 0.280 103 C C 2.790 177.574 174.990 -0.343 0.000 1.353 103 C CA 1.659 60.313 59.018 -0.606 0.000 1.766 103 C CB -0.460 26.267 27.740 -1.688 0.000 1.924 103 C HN 0.742 nan 8.230 nan 0.000 0.509 104 E N 1.360 121.450 120.200 -0.183 0.000 2.265 104 E HA -0.173 4.169 4.350 -0.013 0.000 0.196 104 E C 1.699 178.277 176.600 -0.035 0.000 0.996 104 E CA 1.321 57.797 56.400 0.128 0.000 0.832 104 E CB -0.403 29.421 29.700 0.206 0.000 0.756 104 E HN 0.449 nan 8.360 nan 0.000 0.491 105 I N 0.558 120.993 120.570 -0.225 0.000 2.286 105 I HA -0.187 3.975 4.170 -0.013 0.000 0.245 105 I C 1.989 177.799 176.117 -0.511 0.000 1.104 105 I CA 1.089 62.140 61.300 -0.414 0.000 1.397 105 I CB -1.436 36.167 38.000 -0.661 0.000 1.072 105 I HN 0.064 nan 8.210 nan 0.000 0.417 106 Y N -0.759 119.329 120.300 -0.353 0.000 2.397 106 Y HA -0.023 4.518 4.550 -0.014 0.000 0.292 106 Y C 0.507 176.109 175.900 -0.496 0.000 1.115 106 Y CA 0.320 58.076 58.100 -0.574 0.000 1.208 106 Y CB -0.291 37.543 38.460 -1.043 0.000 1.046 106 Y HN 0.028 nan 8.280 nan 0.000 0.552 107 Y N 0.924 121.343 120.300 0.199 0.000 2.837 107 Y HA 0.351 4.894 4.550 -0.013 0.000 0.356 107 Y C -1.945 174.088 175.900 0.220 0.000 1.035 107 Y CA -4.108 54.125 58.100 0.221 0.000 1.165 107 Y CB 0.136 38.758 38.460 0.269 0.000 1.147 107 Y HN -0.036 nan 8.280 nan 0.000 0.628 108 P HA -0.123 nan 4.420 nan 0.000 0.222 108 P C 1.027 178.412 177.300 0.142 0.000 1.147 108 P CA 1.250 64.445 63.100 0.158 0.000 0.790 108 P CB 0.636 32.391 31.700 0.091 0.000 0.780 109 L N -1.822 119.490 121.223 0.148 0.000 2.591 109 L HA 0.222 4.554 4.340 -0.013 0.000 0.228 109 L C 1.459 178.338 176.870 0.014 0.000 1.133 109 L CA 0.413 55.299 54.840 0.078 0.000 0.880 109 L CB -0.832 41.270 42.059 0.072 0.000 1.033 109 L HN 0.134 nan 8.230 nan 0.000 0.450 110 G N 0.452 109.274 108.800 0.035 0.000 2.508 110 G HA2 -0.298 3.654 3.960 -0.013 0.000 0.220 110 G HA3 -0.298 3.654 3.960 -0.013 0.000 0.220 110 G C 0.472 175.039 174.900 -0.554 0.000 1.287 110 G CA -0.102 44.765 45.100 -0.389 0.000 0.916 110 G HN 0.031 nan 8.290 nan 0.000 0.574 111 I N 1.165 121.246 120.570 -0.815 0.000 2.315 111 I HA -0.111 4.051 4.170 -0.013 0.000 0.251 111 I C 1.911 178.048 176.117 0.034 0.000 1.125 111 I CA 2.030 63.143 61.300 -0.312 0.000 1.392 111 I CB -0.167 37.654 38.000 -0.297 0.000 1.065 111 I HN 0.439 nan 8.210 nan 0.000 0.424 112 D N 0.079 120.451 120.400 -0.047 0.000 2.339 112 D HA -0.040 4.593 4.640 -0.013 0.000 0.217 112 D C 0.525 176.854 176.300 0.048 0.000 1.050 112 D CA 0.250 54.254 54.000 0.007 0.000 0.856 112 D CB -0.236 40.550 40.800 -0.025 0.000 0.922 112 D HN 0.297 nan 8.370 nan 0.000 0.518 113 D N 2.232 122.683 120.400 0.086 0.000 2.487 113 D HA -0.047 4.585 4.640 -0.013 0.000 0.243 113 D C -1.276 175.094 176.300 0.117 0.000 1.154 113 D CA -1.109 52.970 54.000 0.132 0.000 0.876 113 D CB 1.823 42.761 40.800 0.231 0.000 1.161 113 D HN 0.029 nan 8.370 nan 0.000 0.478 114 P HA -0.063 nan 4.420 nan 0.000 0.230 114 P C 0.368 177.714 177.300 0.077 0.000 1.158 114 P CA 0.610 63.752 63.100 0.070 0.000 0.769 114 P CB 0.474 32.210 31.700 0.060 0.000 0.807 115 D N -1.817 118.656 120.400 0.123 0.000 2.349 115 D HA -0.054 4.578 4.640 -0.013 0.000 0.215 115 D C 0.383 176.713 176.300 0.049 0.000 1.016 115 D CA 0.165 54.255 54.000 0.150 0.000 0.870 115 D CB -0.342 40.622 40.800 0.272 0.000 0.917 115 D HN 0.184 nan 8.370 nan 0.000 0.524 116 Y N 2.401 122.494 120.300 -0.344 0.000 2.531 116 Y HA 0.213 4.755 4.550 -0.014 0.000 0.347 116 Y C -0.435 175.286 175.900 -0.299 0.000 1.024 116 Y CA -0.327 57.310 58.100 -0.772 0.000 1.306 116 Y CB 0.138 38.207 38.460 -0.652 0.000 1.149 116 Y HN -0.362 nan 8.280 nan 0.000 0.527 117 T N 6.326 120.736 114.554 -0.240 0.000 2.824 117 T HA 0.810 5.152 4.350 -0.013 0.000 0.282 117 T C -0.792 173.779 174.700 -0.215 0.000 0.993 117 T CA -0.498 61.446 62.100 -0.259 0.000 0.967 117 T CB 1.094 69.908 68.868 -0.091 0.000 0.960 117 T HN 0.766 nan 8.240 nan 0.000 0.441 118 A N 3.071 125.725 122.820 -0.276 0.000 2.340 118 A HA 0.946 5.258 4.320 -0.013 0.000 0.331 118 A C -1.390 176.187 177.584 -0.011 0.000 1.140 118 A CA -0.628 51.368 52.037 -0.068 0.000 0.801 118 A CB 0.632 19.595 19.000 -0.062 0.000 1.234 118 A HN 0.667 nan 8.150 nan 0.000 0.469 119 L N 0.171 121.454 121.223 0.100 0.000 2.424 119 L HA 0.615 4.947 4.340 -0.013 0.000 0.258 119 L C -0.684 176.271 176.870 0.142 0.000 0.995 119 L CA -0.281 54.606 54.840 0.077 0.000 0.821 119 L CB 1.832 43.914 42.059 0.037 0.000 1.383 119 L HN 0.735 nan 8.230 nan 0.000 0.410 120 C N 1.915 121.254 119.300 0.065 0.000 2.322 120 C HA 0.677 5.129 4.460 -0.013 0.000 0.324 120 C C -0.625 174.335 174.990 -0.050 0.000 1.249 120 C CA -0.713 58.237 59.018 -0.113 0.000 1.453 120 C CB -0.382 27.322 27.740 -0.060 0.000 2.145 120 C HN 0.616 nan 8.230 nan 0.000 0.466 121 F N 5.354 125.182 119.950 -0.205 0.000 2.408 121 F HA 0.606 5.126 4.527 -0.012 0.000 0.344 121 F C 0.193 175.928 175.800 -0.108 0.000 1.112 121 F CA 0.038 57.974 58.000 -0.106 0.000 1.096 121 F CB 1.380 40.357 39.000 -0.039 0.000 1.129 121 F HN 0.544 nan 8.300 nan 0.000 0.486 122 T N 6.476 120.556 114.554 -0.791 0.000 2.772 122 T HA 0.671 5.013 4.350 -0.013 0.000 0.288 122 T C -0.236 173.825 174.700 -1.064 0.000 0.994 122 T CA -0.455 61.206 62.100 -0.731 0.000 0.951 122 T CB 0.928 69.584 68.868 -0.354 0.000 0.933 122 T HN 0.819 nan 8.240 nan 0.000 0.447 123 A N 2.840 125.137 122.820 -0.872 0.000 2.354 123 A HA 0.512 4.824 4.320 -0.013 0.000 0.269 123 A C 0.788 178.248 177.584 -0.207 0.000 1.109 123 A CA -0.491 51.234 52.037 -0.520 0.000 0.800 123 A CB 0.465 19.434 19.000 -0.051 0.000 1.045 123 A HN 0.940 nan 8.150 nan 0.000 0.489 124 E N 1.247 121.382 120.200 -0.107 0.000 2.332 124 E HA 0.100 4.442 4.350 -0.013 0.000 0.202 124 E C -0.075 176.635 176.600 0.183 0.000 0.877 124 E CA 0.171 56.596 56.400 0.042 0.000 0.979 124 E CB 0.434 30.195 29.700 0.102 0.000 0.969 124 E HN 0.855 nan 8.360 nan 0.000 0.495 125 W N 0.445 121.712 121.300 -0.054 0.000 3.075 125 W HA 0.729 5.381 4.660 -0.014 0.000 0.334 125 W C -0.780 175.588 176.519 -0.252 0.000 1.243 125 W CA -1.186 56.071 57.345 -0.147 0.000 1.170 125 W CB 0.501 29.887 29.460 -0.124 0.000 1.452 125 W HN -0.072 nan 8.180 nan 0.000 0.572 126 G N 1.134 109.717 108.800 -0.362 0.000 2.533 126 G HA2 0.448 4.400 3.960 -0.013 0.000 0.304 126 G HA3 0.448 4.400 3.960 -0.013 0.000 0.304 126 G C -1.752 172.813 174.900 -0.559 0.000 1.263 126 G CA -0.860 43.755 45.100 -0.808 0.000 0.964 126 G HN 0.486 nan 8.290 nan 0.000 0.479 127 N N -0.338 118.234 118.700 -0.214 0.000 2.533 127 N HA 0.204 4.936 4.740 -0.013 0.000 0.289 127 N C -2.111 173.425 175.510 0.042 0.000 1.103 127 N CA -0.476 52.554 53.050 -0.033 0.000 0.877 127 N CB 2.189 40.670 38.487 -0.010 0.000 1.419 127 N HN 0.430 nan 8.380 nan 0.000 0.517 128 Y N 3.982 124.319 120.300 0.062 0.000 2.326 128 Y HA 0.409 4.952 4.550 -0.011 0.000 0.337 128 Y C -1.225 174.574 175.900 -0.168 0.000 1.023 128 Y CA -0.474 57.670 58.100 0.074 0.000 1.143 128 Y CB 0.402 39.047 38.460 0.308 0.000 1.183 128 Y HN 0.357 nan 8.280 nan 0.000 0.485 129 Y N 6.304 126.279 120.300 -0.542 0.000 2.331 129 Y HA 0.649 5.193 4.550 -0.011 0.000 0.338 129 Y C 0.174 175.626 175.900 -0.747 0.000 0.976 129 Y CA -0.580 57.241 58.100 -0.465 0.000 1.137 129 Y CB 1.315 39.601 38.460 -0.290 0.000 1.172 129 Y HN 0.550 nan 8.280 nan 0.000 0.478 130 R N 1.329 121.629 120.500 -0.334 0.000 2.634 130 R HA 0.272 4.604 4.340 -0.013 0.000 0.263 130 R C -1.203 175.067 176.300 -0.050 0.000 1.060 130 R CA -0.602 55.321 56.100 -0.295 0.000 0.898 130 R CB 0.880 30.988 30.300 -0.320 0.000 1.253 130 R HN 0.867 nan 8.270 nan 0.000 0.461 131 H N 4.429 123.534 119.070 0.057 0.000 2.826 131 H HA -0.158 4.390 4.556 -0.013 0.000 0.306 131 H C 0.105 175.490 175.328 0.096 0.000 1.235 131 H CA 1.102 57.202 56.048 0.086 0.000 1.150 131 H CB -1.001 28.799 29.762 0.063 0.000 1.409 131 H HN 0.616 nan 8.280 nan 0.000 0.420 132 L N -2.580 118.763 121.223 0.201 0.000 4.179 132 L HA -0.312 4.020 4.340 -0.013 0.000 0.418 132 L C 0.651 177.611 176.870 0.151 0.000 1.168 132 L CA 2.107 57.063 54.840 0.193 0.000 0.972 132 L CB -1.174 40.986 42.059 0.169 0.000 2.005 132 L HN 0.476 nan 8.230 nan 0.000 0.935 133 K N -0.148 120.329 120.400 0.129 0.000 2.433 133 K HA 0.839 5.151 4.320 -0.013 0.000 0.252 133 K C -0.358 176.258 176.600 0.026 0.000 1.015 133 K CA -0.893 55.443 56.287 0.081 0.000 0.860 133 K CB 1.888 34.425 32.500 0.062 0.000 1.359 133 K HN 0.096 nan 8.250 nan 0.000 0.452 134 N N -0.233 118.439 118.700 -0.046 0.000 2.242 134 N HA 0.470 5.202 4.740 -0.013 0.000 0.292 134 N C -1.349 174.071 175.510 -0.150 0.000 1.125 134 N CA -0.763 52.164 53.050 -0.205 0.000 0.783 134 N CB 1.277 39.473 38.487 -0.485 0.000 1.558 134 N HN 0.488 nan 8.380 nan 0.000 0.472 135 I N 0.763 121.245 120.570 -0.146 0.000 2.378 135 I HA 0.351 4.513 4.170 -0.013 0.000 0.291 135 I C -0.341 175.830 176.117 0.091 0.000 0.992 135 I CA -0.641 60.590 61.300 -0.115 0.000 1.154 135 I CB 1.899 39.625 38.000 -0.457 0.000 1.315 135 I HN 0.485 nan 8.210 nan 0.000 0.448 136 T N 6.720 121.331 114.554 0.095 0.000 2.829 136 T HA 0.656 4.998 4.350 -0.013 0.000 0.282 136 T C -0.595 174.275 174.700 0.282 0.000 0.990 136 T CA -0.265 61.915 62.100 0.133 0.000 1.028 136 T CB 0.691 69.541 68.868 -0.030 0.000 0.951 136 T HN 0.386 nan 8.240 nan 0.000 0.460 137 F N -0.279 119.801 119.950 0.216 0.000 2.613 137 F HA 0.727 5.246 4.527 -0.014 0.000 0.310 137 F C -0.646 175.292 175.800 0.231 0.000 1.085 137 F CA -1.623 56.498 58.000 0.201 0.000 0.945 137 F CB 1.512 40.666 39.000 0.257 0.000 1.298 137 F HN 0.295 nan 8.300 nan 0.000 0.455 138 K N 2.417 122.998 120.400 0.301 0.000 2.201 138 K HA 0.414 4.726 4.320 -0.013 0.000 0.278 138 K C 0.646 177.418 176.600 0.286 0.000 1.027 138 K CA -0.712 55.709 56.287 0.224 0.000 0.909 138 K CB 0.909 33.492 32.500 0.138 0.000 1.062 138 K HN 0.739 nan 8.250 nan 0.000 0.465 139 I N 2.907 123.620 120.570 0.238 0.000 2.226 139 I HA -0.225 3.937 4.170 -0.013 0.000 0.245 139 I C 0.997 177.212 176.117 0.163 0.000 1.100 139 I CA 1.332 62.778 61.300 0.243 0.000 1.374 139 I CB -0.604 37.495 38.000 0.165 0.000 1.057 139 I HN 0.737 nan 8.210 nan 0.000 0.413 140 D N 0.676 121.145 120.400 0.116 0.000 2.348 140 D HA -0.117 4.515 4.640 -0.013 0.000 0.216 140 D C 1.990 178.333 176.300 0.072 0.000 0.970 140 D CA 0.618 54.663 54.000 0.075 0.000 0.889 140 D CB -0.030 40.802 40.800 0.054 0.000 0.912 140 D HN 0.488 nan 8.370 nan 0.000 0.524 141 E N -0.316 119.943 120.200 0.099 0.000 2.299 141 E HA 0.032 4.374 4.350 -0.013 0.000 0.193 141 E C 0.830 177.469 176.600 0.064 0.000 0.998 141 E CA 0.249 56.697 56.400 0.081 0.000 0.851 141 E CB 0.433 30.192 29.700 0.099 0.000 0.795 141 E HN 0.360 nan 8.360 nan 0.000 0.492 142 I N 0.000 120.618 120.570 0.080 0.000 2.984 142 I HA 0.000 4.162 4.170 -0.013 0.000 0.288 142 I CA 0.000 61.309 61.300 0.016 0.000 1.566 142 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494