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 3b6b_1_F DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.931 174.900 0.051 0.000 0.946 0 G CA 0.000 45.122 45.100 0.036 0.000 0.502 1 L N 1.180 122.433 121.223 0.049 0.000 2.499 1 L HA 0.515 4.855 4.340 -0.000 0.000 0.273 1 L C 0.209 177.118 176.870 0.064 0.000 1.195 1 L CA 0.517 55.395 54.840 0.064 0.000 0.882 1 L CB 0.677 42.767 42.059 0.051 0.000 1.133 1 L HN 0.295 nan 8.230 nan 0.000 0.483 2 Q N 4.278 124.128 119.800 0.084 0.000 2.528 2 Q HA 0.597 4.937 4.340 -0.000 0.000 0.289 2 Q C -1.245 174.797 176.000 0.070 0.000 1.091 2 Q CA -1.042 54.801 55.803 0.066 0.000 0.797 2 Q CB 2.431 31.202 28.738 0.055 0.000 1.466 2 Q HN 0.572 nan 8.270 nan 0.000 0.436 3 R N 0.033 120.563 120.500 0.050 0.000 2.599 3 R HA 0.645 4.985 4.340 -0.000 0.000 0.295 3 R C -1.086 175.237 176.300 0.039 0.000 0.963 3 R CA -0.386 55.742 56.100 0.046 0.000 0.883 3 R CB 2.334 32.653 30.300 0.032 0.000 1.171 3 R HN 0.480 nan 8.270 nan 0.000 0.450 4 T N 1.851 116.431 114.554 0.043 0.000 2.896 4 T HA 0.502 4.852 4.350 -0.000 0.000 0.297 4 T C -1.628 173.127 174.700 0.092 0.000 1.108 4 T CA -0.665 61.462 62.100 0.046 0.000 1.004 4 T CB 1.357 70.214 68.868 -0.019 0.000 1.159 4 T HN 0.368 nan 8.240 nan 0.000 0.499 5 L N 3.955 125.254 121.223 0.126 0.000 2.296 5 L HA 0.833 5.172 4.340 -0.000 0.000 0.286 5 L C -1.207 175.773 176.870 0.183 0.000 1.023 5 L CA -0.404 54.548 54.840 0.187 0.000 0.812 5 L CB 1.261 43.492 42.059 0.286 0.000 1.223 5 L HN 0.441 nan 8.230 nan 0.000 0.421 6 V N 6.273 126.289 119.914 0.170 0.000 2.495 6 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 6 V C -0.214 175.924 176.094 0.074 0.000 1.031 6 V CA -0.558 61.837 62.300 0.159 0.000 0.871 6 V CB 1.863 33.847 31.823 0.268 0.000 0.988 6 V HN 0.595 nan 8.190 nan 0.000 0.432 7 L N 5.428 126.687 121.223 0.060 0.000 2.296 7 L HA 0.568 4.908 4.340 -0.000 0.000 0.286 7 L C -0.685 176.201 176.870 0.027 0.000 1.023 7 L CA -0.661 54.124 54.840 -0.091 0.000 0.812 7 L CB 1.750 43.647 42.059 -0.270 0.000 1.223 7 L HN 0.390 nan 8.230 nan 0.000 0.421 8 I N 3.450 124.052 120.570 0.053 0.000 2.304 8 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 8 I C 0.391 176.601 176.117 0.155 0.000 1.018 8 I CA -0.363 61.005 61.300 0.114 0.000 1.260 8 I CB 1.028 39.105 38.000 0.127 0.000 1.390 8 I HN 0.597 nan 8.210 nan 0.000 0.475 9 K N 7.320 127.801 120.400 0.135 0.000 2.098 9 K HA 0.304 4.624 4.320 -0.000 0.000 0.244 9 K C -1.536 175.152 176.600 0.145 0.000 1.014 9 K CA -1.349 54.985 56.287 0.078 0.000 0.917 9 K CB 0.555 33.138 32.500 0.138 0.000 1.072 9 K HN 0.188 nan 8.250 nan 0.000 0.477 10 P HA -0.193 nan 4.420 nan 0.000 0.220 10 P C 0.447 177.860 177.300 0.188 0.000 1.148 10 P CA 1.258 64.337 63.100 -0.034 0.000 0.803 10 P CB 0.077 31.544 31.700 -0.389 0.000 0.782 11 D N -0.167 120.407 120.400 0.290 0.000 2.219 11 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 11 D C 1.739 178.158 176.300 0.198 0.000 0.970 11 D CA 1.307 55.493 54.000 0.311 0.000 0.851 11 D CB -0.979 40.043 40.800 0.369 0.000 0.943 11 D HN 0.106 nan 8.370 nan 0.000 0.488 12 A N 0.247 123.172 122.820 0.175 0.000 1.902 12 A HA -0.056 4.263 4.320 -0.000 0.000 0.217 12 A C 2.060 179.633 177.584 -0.019 0.000 1.181 12 A CA 0.912 52.974 52.037 0.042 0.000 0.623 12 A CB -1.055 17.925 19.000 -0.034 0.000 0.818 12 A HN 0.188 nan 8.150 nan 0.000 0.443 13 F N 0.125 120.114 119.950 0.065 0.000 2.113 13 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 13 F C 2.406 178.243 175.800 0.060 0.000 1.103 13 F CA 1.672 59.713 58.000 0.069 0.000 1.248 13 F CB -0.352 38.696 39.000 0.080 0.000 0.999 13 F HN 0.443 nan 8.300 nan 0.000 0.475 14 E N 0.844 121.190 120.200 0.245 0.000 2.085 14 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 14 E C 1.813 178.475 176.600 0.103 0.000 0.994 14 E CA 1.322 57.816 56.400 0.156 0.000 0.801 14 E CB -0.116 29.672 29.700 0.147 0.000 0.743 14 E HN 0.382 nan 8.360 nan 0.000 0.453 15 R N -0.097 120.455 120.500 0.086 0.000 2.359 15 R HA 0.158 4.497 4.340 -0.000 0.000 0.231 15 R C 0.042 176.356 176.300 0.023 0.000 0.913 15 R CA 0.516 56.645 56.100 0.049 0.000 1.075 15 R CB 0.441 30.768 30.300 0.045 0.000 1.087 15 R HN 0.002 nan 8.270 nan 0.000 0.515 16 S N 0.654 116.364 115.700 0.016 0.000 3.706 16 S HA -0.132 4.338 4.470 -0.000 0.000 0.363 16 S C 0.407 174.980 174.600 -0.046 0.000 0.999 16 S CA 0.458 58.646 58.200 -0.019 0.000 1.143 16 S CB -1.298 61.903 63.200 0.001 0.000 0.902 16 S HN 0.403 nan 8.310 nan 0.000 0.476 17 L N -0.700 120.482 121.223 -0.069 0.000 2.808 17 L HA 0.181 4.521 4.340 -0.000 0.000 0.246 17 L C 1.877 178.684 176.870 -0.106 0.000 1.153 17 L CA -0.082 54.720 54.840 -0.063 0.000 0.956 17 L CB 0.232 42.273 42.059 -0.029 0.000 1.270 17 L HN 0.313 nan 8.230 nan 0.000 0.528 18 V N 0.775 120.567 119.914 -0.203 0.000 2.233 18 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 18 V C 2.745 178.766 176.094 -0.123 0.000 1.050 18 V CA 2.342 64.486 62.300 -0.261 0.000 1.010 18 V CB -0.694 30.823 31.823 -0.510 0.000 0.637 18 V HN 0.558 nan 8.190 nan 0.000 0.444 19 A N -0.160 122.602 122.820 -0.095 0.000 1.930 19 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 19 A C 2.182 179.751 177.584 -0.024 0.000 1.175 19 A CA 1.961 53.973 52.037 -0.043 0.000 0.627 19 A CB -0.553 18.426 19.000 -0.036 0.000 0.815 19 A HN 0.606 nan 8.150 nan 0.000 0.443 20 E N 0.464 120.645 120.200 -0.031 0.000 2.070 20 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 20 E C 1.642 178.234 176.600 -0.013 0.000 1.004 20 E CA 1.875 58.264 56.400 -0.019 0.000 0.805 20 E CB -0.418 29.270 29.700 -0.021 0.000 0.744 20 E HN 0.647 nan 8.360 nan 0.000 0.451 21 I N -0.259 120.301 120.570 -0.017 0.000 2.163 21 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 21 I C 2.564 178.687 176.117 0.010 0.000 1.081 21 I CA 1.261 62.558 61.300 -0.006 0.000 1.353 21 I CB -0.268 37.730 38.000 -0.004 0.000 1.054 21 I HN 0.191 nan 8.210 nan 0.000 0.407 22 M N 0.297 119.917 119.600 0.033 0.000 2.213 22 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 22 M C 2.321 178.655 176.300 0.058 0.000 1.062 22 M CA 1.866 57.220 55.300 0.089 0.000 1.105 22 M CB -0.806 31.860 32.600 0.109 0.000 1.385 22 M HN 0.397 nan 8.290 nan 0.000 0.417 23 G N 0.258 109.074 108.800 0.027 0.000 2.418 23 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 23 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 23 G C 1.632 176.537 174.900 0.007 0.000 1.158 23 G CA 0.568 45.678 45.100 0.018 0.000 0.771 23 G HN 0.384 nan 8.290 nan 0.000 0.545 24 R N -0.227 120.271 120.500 -0.004 0.000 2.120 24 R HA 0.088 4.428 4.340 -0.000 0.000 0.234 24 R C 2.528 178.820 176.300 -0.014 0.000 1.123 24 R CA 0.943 57.038 56.100 -0.009 0.000 0.975 24 R CB -0.285 30.006 30.300 -0.014 0.000 0.866 24 R HN 0.404 nan 8.270 nan 0.000 0.446 25 I N 0.168 120.707 120.570 -0.051 0.000 2.233 25 I HA -0.209 3.960 4.170 -0.000 0.000 0.243 25 I C 2.508 178.616 176.117 -0.014 0.000 1.093 25 I CA 1.136 62.367 61.300 -0.114 0.000 1.380 25 I CB -0.294 37.431 38.000 -0.459 0.000 1.067 25 I HN 0.227 nan 8.210 nan 0.000 0.413 26 E N 1.765 121.972 120.200 0.012 0.000 2.118 26 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 26 E C 2.037 178.648 176.600 0.018 0.000 0.992 26 E CA 1.348 57.782 56.400 0.056 0.000 0.804 26 E CB 0.104 29.848 29.700 0.073 0.000 0.741 26 E HN 0.373 nan 8.360 nan 0.000 0.458 27 K N 0.177 120.581 120.400 0.006 0.000 2.283 27 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 27 K C 1.808 178.387 176.600 -0.035 0.000 1.048 27 K CA 0.749 57.028 56.287 -0.012 0.000 0.948 27 K CB 0.038 32.533 32.500 -0.008 0.000 0.742 27 K HN -0.051 nan 8.250 nan 0.000 0.458 28 K N 0.979 121.363 120.400 -0.026 0.000 2.476 28 K HA 0.007 4.327 4.320 -0.000 0.000 0.196 28 K C -0.176 176.240 176.600 -0.308 0.000 1.025 28 K CA 0.131 56.368 56.287 -0.083 0.000 1.138 28 K CB -0.092 32.444 32.500 0.059 0.000 0.860 28 K HN 0.139 nan 8.250 nan 0.000 0.515 29 N N -0.387 118.184 118.700 -0.214 0.000 2.818 29 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 29 N C -1.165 174.132 175.510 -0.357 0.000 1.108 29 N CA -0.075 52.823 53.050 -0.254 0.000 0.745 29 N CB -0.903 37.421 38.487 -0.271 0.000 1.104 29 N HN 0.056 nan 8.380 nan 0.000 0.557 30 F N 1.230 121.159 119.950 -0.034 0.000 2.385 30 F HA 0.418 4.945 4.527 -0.000 0.000 0.336 30 F C 0.910 176.778 175.800 0.113 0.000 1.100 30 F CA -0.141 57.858 58.000 -0.002 0.000 1.116 30 F CB 0.903 39.827 39.000 -0.126 0.000 1.166 30 F HN -0.248 nan 8.300 nan 0.000 0.511 31 K N 3.719 124.339 120.400 0.367 0.000 2.207 31 K HA 0.487 4.807 4.320 -0.000 0.000 0.255 31 K C -0.616 176.148 176.600 0.273 0.000 0.941 31 K CA -0.621 55.824 56.287 0.264 0.000 0.825 31 K CB 2.376 34.956 32.500 0.133 0.000 1.119 31 K HN 0.559 nan 8.250 nan 0.000 0.430 32 I N 2.649 123.297 120.570 0.129 0.000 2.452 32 I HA -0.059 4.111 4.170 -0.000 0.000 0.287 32 I C 1.553 177.621 176.117 -0.081 0.000 1.079 32 I CA -0.174 61.066 61.300 -0.100 0.000 1.387 32 I CB 0.604 38.530 38.000 -0.122 0.000 1.404 32 I HN 0.411 nan 8.210 nan 0.000 0.522 33 V N 1.239 121.071 119.914 -0.137 0.000 3.379 33 V HA 0.305 4.425 4.120 -0.000 0.000 0.249 33 V C 0.659 176.636 176.094 -0.194 0.000 1.184 33 V CA 0.343 62.570 62.300 -0.122 0.000 1.106 33 V CB 0.312 32.084 31.823 -0.086 0.000 0.826 33 V HN 0.634 nan 8.190 nan 0.000 0.465 34 S N 0.595 116.102 115.700 -0.321 0.000 2.533 34 S HA 0.809 5.278 4.470 -0.000 0.000 0.271 34 S C -1.009 173.389 174.600 -0.337 0.000 1.143 34 S CA -0.417 57.529 58.200 -0.422 0.000 0.891 34 S CB 2.321 64.972 63.200 -0.914 0.000 1.105 34 S HN 0.506 nan 8.310 nan 0.000 0.468 35 M N 2.576 122.170 119.600 -0.009 0.000 2.365 35 M HA 0.510 4.990 4.480 -0.000 0.000 0.287 35 M C -2.393 174.081 176.300 0.290 0.000 1.154 35 M CA -0.310 55.104 55.300 0.189 0.000 0.941 35 M CB 1.635 34.255 32.600 0.034 0.000 1.704 35 M HN 0.582 nan 8.290 nan 0.000 0.479 36 K N 3.294 123.864 120.400 0.284 0.000 2.422 36 K HA 0.518 4.837 4.320 -0.000 0.000 0.251 36 K C -1.860 174.673 176.600 -0.111 0.000 0.933 36 K CA -0.605 55.654 56.287 -0.047 0.000 0.798 36 K CB 2.854 35.142 32.500 -0.353 0.000 1.238 36 K HN 0.591 nan 8.250 nan 0.000 0.428 37 F N 2.365 122.117 119.950 -0.330 0.000 2.420 37 F HA 0.470 4.997 4.527 -0.000 0.000 0.342 37 F C -1.444 174.116 175.800 -0.400 0.000 1.113 37 F CA -0.572 57.304 58.000 -0.206 0.000 1.059 37 F CB 0.703 39.659 39.000 -0.074 0.000 1.128 37 F HN 0.455 nan 8.300 nan 0.000 0.475 38 W N 5.535 126.312 121.300 -0.871 0.000 2.362 38 W HA 0.341 5.001 4.660 -0.000 0.000 0.316 38 W C 1.095 176.947 176.519 -1.112 0.000 1.024 38 W CA -0.584 56.333 57.345 -0.713 0.000 1.270 38 W CB 1.407 30.652 29.460 -0.358 0.000 1.273 38 W HN 0.653 nan 8.180 nan 0.000 0.424 39 S N 1.462 116.755 115.700 -0.678 0.000 2.387 39 S HA -0.179 4.291 4.470 -0.000 0.000 0.230 39 S C 0.625 175.062 174.600 -0.273 0.000 1.035 39 S CA 1.107 59.062 58.200 -0.407 0.000 1.014 39 S CB 0.046 63.220 63.200 -0.044 0.000 0.836 39 S HN 0.486 nan 8.310 nan 0.000 0.466 40 K N 0.533 120.842 120.400 -0.151 0.000 2.656 40 K HA 0.570 4.890 4.320 -0.000 0.000 0.253 40 K C -1.212 175.354 176.600 -0.056 0.000 1.002 40 K CA -0.390 55.823 56.287 -0.123 0.000 0.880 40 K CB 1.639 34.087 32.500 -0.087 0.000 1.232 40 K HN 0.277 nan 8.250 nan 0.000 0.456 41 A N 4.890 127.636 122.820 -0.125 0.000 2.477 41 A HA 0.343 4.663 4.320 -0.000 0.000 0.246 41 A C -2.278 175.189 177.584 -0.195 0.000 1.078 41 A CA -0.970 50.934 52.037 -0.222 0.000 0.770 41 A CB -0.346 18.445 19.000 -0.348 0.000 1.011 41 A HN 0.481 nan 8.150 nan 0.000 0.494 42 P HA 0.039 nan 4.420 nan 0.000 0.262 42 P C 0.846 178.020 177.300 -0.210 0.000 1.182 42 P CA 0.046 63.040 63.100 -0.176 0.000 0.761 42 P CB 0.433 32.023 31.700 -0.184 0.000 0.795 43 R N 4.495 124.910 120.500 -0.141 0.000 2.127 43 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 43 R C 1.921 178.148 176.300 -0.122 0.000 1.134 43 R CA 1.629 57.656 56.100 -0.122 0.000 0.975 43 R CB -0.377 29.872 30.300 -0.085 0.000 0.865 43 R HN 0.534 nan 8.270 nan 0.000 0.447 44 N N 0.205 118.827 118.700 -0.130 0.000 2.061 44 N HA -0.205 4.535 4.740 -0.000 0.000 0.193 44 N C 1.563 176.951 175.510 -0.203 0.000 1.030 44 N CA 1.263 54.238 53.050 -0.125 0.000 0.856 44 N CB 0.024 38.439 38.487 -0.120 0.000 1.023 44 N HN 0.126 nan 8.380 nan 0.000 0.424 45 L N 1.595 122.600 121.223 -0.362 0.000 2.042 45 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 45 L C 2.326 178.906 176.870 -0.483 0.000 1.076 45 L CA 1.038 55.485 54.840 -0.656 0.000 0.749 45 L CB -0.860 40.514 42.059 -1.142 0.000 0.893 45 L HN 0.299 nan 8.230 nan 0.000 0.432 46 I N -0.562 119.869 120.570 -0.232 0.000 2.202 46 I HA -0.242 3.927 4.170 -0.000 0.000 0.242 46 I C 2.431 178.642 176.117 0.157 0.000 1.091 46 I CA 1.186 62.511 61.300 0.041 0.000 1.368 46 I CB -1.122 36.887 38.000 0.015 0.000 1.058 46 I HN 0.391 nan 8.210 nan 0.000 0.410 47 E N 0.339 120.589 120.200 0.084 0.000 2.077 47 E HA -0.243 4.106 4.350 -0.000 0.000 0.193 47 E C 2.207 178.962 176.600 0.259 0.000 0.989 47 E CA 1.046 57.604 56.400 0.264 0.000 0.800 47 E CB -0.104 29.738 29.700 0.237 0.000 0.746 47 E HN 0.552 nan 8.360 nan 0.000 0.452 48 Q N -0.248 119.591 119.800 0.064 0.000 2.020 48 Q HA -0.235 4.104 4.340 -0.000 0.000 0.202 48 Q C 2.162 178.173 176.000 0.017 0.000 0.982 48 Q CA 1.740 57.539 55.803 -0.006 0.000 0.838 48 Q CB -0.275 28.379 28.738 -0.140 0.000 0.899 48 Q HN 0.403 nan 8.270 nan 0.000 0.423 49 H N -0.727 118.275 119.070 -0.114 0.000 2.321 49 H HA -0.199 4.356 4.556 -0.000 0.000 0.295 49 H C 0.553 175.761 175.328 -0.200 0.000 1.102 49 H CA 1.905 57.856 56.048 -0.162 0.000 1.266 49 H CB 0.001 29.683 29.762 -0.135 0.000 1.363 49 H HN 0.265 nan 8.280 nan 0.000 0.492 50 Y N 0.872 121.369 120.300 0.329 0.000 2.645 50 Y HA 0.084 4.634 4.550 -0.000 0.000 0.307 50 Y C 1.775 177.958 175.900 0.472 0.000 1.151 50 Y CA -0.191 58.168 58.100 0.433 0.000 1.291 50 Y CB 0.147 38.851 38.460 0.407 0.000 1.135 50 Y HN 0.342 nan 8.280 nan 0.000 0.523 51 K N -0.186 120.407 120.400 0.322 0.000 2.113 51 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 51 K C 1.172 177.795 176.600 0.038 0.000 1.047 51 K CA 2.153 58.524 56.287 0.139 0.000 0.928 51 K CB -0.181 32.342 32.500 0.039 0.000 0.716 51 K HN 0.262 nan 8.250 nan 0.000 0.446 52 E N 0.369 120.601 120.200 0.053 0.000 2.265 52 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 52 E C 1.342 177.823 176.600 -0.199 0.000 0.996 52 E CA 1.031 57.365 56.400 -0.110 0.000 0.832 52 E CB 0.023 29.611 29.700 -0.187 0.000 0.756 52 E HN 0.515 nan 8.360 nan 0.000 0.491 53 H N -1.289 117.848 119.070 0.113 0.000 2.551 53 H HA 0.142 4.698 4.556 -0.000 0.000 0.271 53 H C 1.870 177.068 175.328 -0.218 0.000 0.984 53 H CA 0.760 56.863 56.048 0.092 0.000 1.164 53 H CB 0.431 30.440 29.762 0.411 0.000 1.437 53 H HN 0.167 nan 8.280 nan 0.000 0.550 54 S N 1.060 116.469 115.700 -0.485 0.000 2.402 54 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 54 S C 1.629 175.839 174.600 -0.648 0.000 1.030 54 S CA 1.386 58.866 58.200 -1.200 0.000 1.003 54 S CB -0.015 62.696 63.200 -0.814 0.000 0.813 54 S HN 0.229 nan 8.310 nan 0.000 0.477 55 E N 0.711 120.705 120.200 -0.343 0.000 2.474 55 E HA 0.246 4.596 4.350 -0.000 0.000 0.195 55 E C 0.351 176.839 176.600 -0.186 0.000 1.039 55 E CA 0.036 56.306 56.400 -0.217 0.000 0.881 55 E CB 0.067 29.673 29.700 -0.156 0.000 0.970 55 E HN 0.519 nan 8.360 nan 0.000 0.486 56 Q N -0.091 119.564 119.800 -0.241 0.000 2.340 56 Q HA 0.087 4.426 4.340 -0.000 0.000 0.249 56 Q C 1.251 177.033 176.000 -0.363 0.000 0.957 56 Q CA 0.237 55.817 55.803 -0.372 0.000 0.882 56 Q CB 1.492 29.799 28.738 -0.719 0.000 1.235 56 Q HN 0.203 nan 8.270 nan 0.000 0.439 57 S N 1.197 116.729 115.700 -0.281 0.000 2.419 57 S HA -0.188 4.281 4.470 -0.000 0.000 0.233 57 S C 1.451 176.031 174.600 -0.034 0.000 1.016 57 S CA 1.439 59.580 58.200 -0.099 0.000 0.974 57 S CB -0.446 62.748 63.200 -0.010 0.000 0.786 57 S HN 0.704 nan 8.310 nan 0.000 0.492 58 Y N -0.621 119.734 120.300 0.091 0.000 2.466 58 Y HA 0.455 5.005 4.550 -0.000 0.000 0.272 58 Y C 1.578 177.512 175.900 0.057 0.000 1.169 58 Y CA -1.556 56.573 58.100 0.048 0.000 1.285 58 Y CB -0.994 37.472 38.460 0.010 0.000 1.078 58 Y HN 0.196 nan 8.280 nan 0.000 0.523 59 F N 2.243 122.125 119.950 -0.115 0.000 2.065 59 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 59 F C 1.941 177.755 175.800 0.024 0.000 1.112 59 F CA 2.172 60.162 58.000 -0.016 0.000 1.212 59 F CB -0.245 38.715 39.000 -0.066 0.000 0.975 59 F HN 0.066 nan 8.300 nan 0.000 0.476 60 N N 0.393 119.092 118.700 -0.001 0.000 2.142 60 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 60 N C 1.431 176.880 175.510 -0.102 0.000 1.023 60 N CA 1.533 54.521 53.050 -0.102 0.000 0.852 60 N CB -0.539 37.972 38.487 0.040 0.000 0.998 60 N HN 0.399 nan 8.380 nan 0.000 0.424 61 D N 0.873 121.259 120.400 -0.023 0.000 2.117 61 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 61 D C 1.623 177.908 176.300 -0.024 0.000 0.987 61 D CA 0.617 54.613 54.000 -0.007 0.000 0.829 61 D CB -0.377 40.438 40.800 0.026 0.000 0.961 61 D HN 0.348 nan 8.370 nan 0.000 0.460 62 N N 0.530 119.195 118.700 -0.057 0.000 2.142 62 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 62 N C 1.822 177.226 175.510 -0.176 0.000 1.023 62 N CA 0.909 53.891 53.050 -0.113 0.000 0.852 62 N CB -0.056 38.309 38.487 -0.202 0.000 0.998 62 N HN 0.117 nan 8.380 nan 0.000 0.424 63 C N 0.993 120.102 119.300 -0.319 0.000 2.425 63 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 63 C C 2.229 177.119 174.990 -0.167 0.000 1.280 63 C CA 0.374 59.211 59.018 -0.301 0.000 1.744 63 C CB -1.063 26.404 27.740 -0.455 0.000 1.989 63 C HN 0.498 nan 8.230 nan 0.000 0.491 64 D N 0.027 120.359 120.400 -0.113 0.000 2.097 64 D HA -0.142 4.497 4.640 -0.000 0.000 0.195 64 D C 1.746 178.037 176.300 -0.016 0.000 0.989 64 D CA 1.119 55.086 54.000 -0.056 0.000 0.827 64 D CB -0.600 40.187 40.800 -0.021 0.000 0.966 64 D HN 0.581 nan 8.370 nan 0.000 0.456 65 F N 0.866 120.749 119.950 -0.112 0.000 2.095 65 F HA -0.220 4.306 4.527 -0.000 0.000 0.298 65 F C 2.125 177.871 175.800 -0.089 0.000 1.104 65 F CA 1.191 59.136 58.000 -0.093 0.000 1.232 65 F CB -0.039 38.900 39.000 -0.102 0.000 0.987 65 F HN -0.174 nan 8.300 nan 0.000 0.475 66 M N 0.703 120.072 119.600 -0.385 0.000 2.460 66 M HA -0.041 4.439 4.480 -0.000 0.000 0.263 66 M C 1.764 177.854 176.300 -0.350 0.000 1.071 66 M CA 1.111 56.136 55.300 -0.457 0.000 1.096 66 M CB -1.096 31.387 32.600 -0.195 0.000 1.408 66 M HN 0.322 nan 8.290 nan 0.000 0.463 67 V N -2.718 117.039 119.914 -0.261 0.000 3.483 67 V HA 0.170 4.290 4.120 -0.000 0.000 0.301 67 V C 1.676 177.661 176.094 -0.182 0.000 1.389 67 V CA 0.653 62.831 62.300 -0.202 0.000 1.101 67 V CB -0.803 30.935 31.823 -0.142 0.000 0.971 67 V HN 0.391 nan 8.190 nan 0.000 0.434 68 S N -0.161 115.411 115.700 -0.212 0.000 2.561 68 S HA 0.516 4.986 4.470 -0.000 0.000 0.225 68 S C 0.944 175.467 174.600 -0.128 0.000 0.977 68 S CA 0.638 58.762 58.200 -0.126 0.000 0.926 68 S CB -0.015 63.155 63.200 -0.051 0.000 0.769 68 S HN 1.271 nan 8.310 nan 0.000 0.533 69 G N 0.409 109.086 108.800 -0.204 0.000 2.554 69 G HA2 0.561 4.521 3.960 -0.000 0.000 0.306 69 G HA3 0.561 4.521 3.960 -0.000 0.000 0.306 69 G C -3.581 171.120 174.900 -0.332 0.000 1.320 69 G CA -1.221 43.759 45.100 -0.201 0.000 0.800 69 G HN 0.081 nan 8.290 nan 0.000 0.481 70 P HA 0.559 nan 4.420 nan 0.000 0.272 70 P C -0.571 176.262 177.300 -0.779 0.000 1.240 70 P CA -0.182 62.418 63.100 -0.834 0.000 0.791 70 P CB 1.016 31.958 31.700 -1.264 0.000 0.978 71 I N 0.757 120.989 120.570 -0.563 0.000 2.865 71 I HA 0.407 4.576 4.170 -0.000 0.000 0.302 71 I C -0.502 175.647 176.117 0.053 0.000 1.140 71 I CA -0.867 60.334 61.300 -0.165 0.000 1.021 71 I CB 2.055 39.911 38.000 -0.239 0.000 1.233 71 I HN 0.108 nan 8.210 nan 0.000 0.427 72 I N 3.529 124.253 120.570 0.256 0.000 2.406 72 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 72 I C -0.293 175.886 176.117 0.103 0.000 0.999 72 I CA -0.410 61.054 61.300 0.275 0.000 1.124 72 I CB 2.011 40.221 38.000 0.350 0.000 1.289 72 I HN 0.505 nan 8.210 nan 0.000 0.441 73 S N 7.117 122.896 115.700 0.132 0.000 2.462 73 S HA 0.812 5.282 4.470 -0.000 0.000 0.294 73 S C -0.685 174.077 174.600 0.269 0.000 1.144 73 S CA -0.643 57.556 58.200 -0.002 0.000 1.088 73 S CB 1.275 64.382 63.200 -0.155 0.000 1.009 73 S HN 0.461 nan 8.310 nan 0.000 0.484 74 I N 2.168 122.835 120.570 0.162 0.000 2.582 74 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 74 I C -1.035 175.014 176.117 -0.114 0.000 1.066 74 I CA -1.251 60.031 61.300 -0.029 0.000 1.053 74 I CB 2.411 40.218 38.000 -0.322 0.000 1.241 74 I HN 0.397 nan 8.210 nan 0.000 0.421 75 V N 5.753 125.470 119.914 -0.329 0.000 2.370 75 V HA 0.347 4.467 4.120 -0.000 0.000 0.279 75 V C -0.765 175.157 176.094 -0.286 0.000 1.029 75 V CA -0.491 61.649 62.300 -0.267 0.000 0.870 75 V CB 0.714 32.318 31.823 -0.366 0.000 0.984 75 V HN 0.445 nan 8.190 nan 0.000 0.451 76 Y N 2.679 122.952 120.300 -0.045 0.000 2.420 76 Y HA 0.563 5.112 4.550 -0.000 0.000 0.334 76 Y C 0.380 176.281 175.900 0.003 0.000 1.094 76 Y CA -0.434 57.654 58.100 -0.019 0.000 1.126 76 Y CB 1.875 40.296 38.460 -0.064 0.000 1.217 76 Y HN 0.627 nan 8.280 nan 0.000 0.462 77 E N 1.517 121.878 120.200 0.269 0.000 2.248 77 E HA 0.714 5.064 4.350 -0.000 0.000 0.267 77 E C -0.806 176.001 176.600 0.345 0.000 0.877 77 E CA -0.627 55.902 56.400 0.214 0.000 0.759 77 E CB 1.814 31.586 29.700 0.120 0.000 1.182 77 E HN 0.866 nan 8.360 nan 0.000 0.418 78 G N 1.375 110.385 108.800 0.349 0.000 2.322 78 G HA2 0.122 4.082 3.960 -0.000 0.000 0.295 78 G HA3 0.122 4.082 3.960 -0.000 0.000 0.295 78 G C -1.054 174.027 174.900 0.301 0.000 1.369 78 G CA -0.797 44.506 45.100 0.339 0.000 0.821 78 G HN 0.387 nan 8.290 nan 0.000 0.536 79 T N 0.995 115.645 114.554 0.160 0.000 2.829 79 T HA 0.335 4.685 4.350 -0.000 0.000 0.293 79 T C 0.694 175.531 174.700 0.228 0.000 0.970 79 T CA 1.792 63.969 62.100 0.129 0.000 1.168 79 T CB 0.616 69.503 68.868 0.033 0.000 0.911 79 T HN 1.109 nan 8.240 nan 0.000 0.535 80 D N 1.634 122.129 120.400 0.158 0.000 2.837 80 D HA -0.261 4.379 4.640 -0.000 0.000 0.230 80 D C 1.253 177.635 176.300 0.138 0.000 1.152 80 D CA 0.867 54.944 54.000 0.129 0.000 0.736 80 D CB -1.056 39.810 40.800 0.109 0.000 1.084 80 D HN 0.693 nan 8.370 nan 0.000 0.429 81 A N -0.225 122.682 122.820 0.146 0.000 1.927 81 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 81 A C 2.398 179.844 177.584 -0.231 0.000 1.185 81 A CA 1.766 53.723 52.037 -0.134 0.000 0.639 81 A CB -0.530 18.418 19.000 -0.087 0.000 0.820 81 A HN 0.574 nan 8.150 nan 0.000 0.451 82 I N -0.968 119.550 120.570 -0.087 0.000 2.113 82 I HA -0.239 3.931 4.170 -0.000 0.000 0.238 82 I C 2.871 178.939 176.117 -0.083 0.000 1.070 82 I CA 1.711 62.964 61.300 -0.078 0.000 1.332 82 I CB -0.512 37.474 38.000 -0.024 0.000 1.044 82 I HN 0.442 nan 8.210 nan 0.000 0.402 83 S N 0.642 116.318 115.700 -0.040 0.000 2.368 83 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 83 S C 2.150 176.730 174.600 -0.034 0.000 1.030 83 S CA 1.331 59.516 58.200 -0.024 0.000 0.999 83 S CB -0.080 63.123 63.200 0.006 0.000 0.844 83 S HN 0.209 nan 8.310 nan 0.000 0.459 84 K N 1.063 121.447 120.400 -0.026 0.000 2.025 84 K HA 0.108 4.428 4.320 -0.000 0.000 0.207 84 K C 2.078 178.619 176.600 -0.098 0.000 1.049 84 K CA 1.249 57.544 56.287 0.014 0.000 0.933 84 K CB -0.762 31.880 32.500 0.237 0.000 0.714 84 K HN 0.500 nan 8.250 nan 0.000 0.438 85 I N 0.639 121.033 120.570 -0.295 0.000 2.439 85 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 85 I C 2.580 178.591 176.117 -0.178 0.000 1.139 85 I CA 0.560 61.665 61.300 -0.325 0.000 1.438 85 I CB -0.113 37.582 38.000 -0.507 0.000 1.085 85 I HN 0.084 nan 8.210 nan 0.000 0.427 86 R N 1.307 121.723 120.500 -0.140 0.000 2.081 86 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 86 R C 2.319 178.583 176.300 -0.060 0.000 1.131 86 R CA 1.478 57.522 56.100 -0.095 0.000 0.960 86 R CB -0.314 29.942 30.300 -0.074 0.000 0.856 86 R HN 0.347 nan 8.270 nan 0.000 0.436 87 R N -0.080 120.392 120.500 -0.045 0.000 2.092 87 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 87 R C 2.208 178.494 176.300 -0.023 0.000 1.119 87 R CA 0.768 56.855 56.100 -0.022 0.000 0.970 87 R CB -0.315 29.982 30.300 -0.005 0.000 0.864 87 R HN 0.046 nan 8.270 nan 0.000 0.440 88 L N 1.441 122.642 121.223 -0.036 0.000 2.017 88 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 88 L C 2.522 179.370 176.870 -0.037 0.000 1.073 88 L CA 1.781 56.601 54.840 -0.034 0.000 0.745 88 L CB -0.825 41.202 42.059 -0.054 0.000 0.894 88 L HN 0.216 nan 8.230 nan 0.000 0.432 89 Q N -0.570 119.199 119.800 -0.052 0.000 2.077 89 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 89 Q C 1.381 177.370 176.000 -0.019 0.000 0.989 89 Q CA 1.512 57.293 55.803 -0.036 0.000 0.853 89 Q CB -0.324 28.384 28.738 -0.050 0.000 0.907 89 Q HN 0.595 nan 8.270 nan 0.000 0.418 90 G N 1.214 110.002 108.800 -0.019 0.000 2.594 90 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.297 90 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.297 90 G C -0.234 174.665 174.900 -0.002 0.000 1.273 90 G CA 0.481 45.576 45.100 -0.009 0.000 0.974 90 G HN 0.841 nan 8.290 nan 0.000 0.552 91 N N -1.626 117.074 118.700 -0.001 0.000 2.732 91 N HA 0.538 5.278 4.740 -0.000 0.000 0.259 91 N C 0.989 176.497 175.510 -0.003 0.000 1.402 91 N CA -0.260 52.790 53.050 0.000 0.000 0.829 91 N CB 0.563 39.051 38.487 0.003 0.000 1.495 91 N HN 1.336 nan 8.380 nan 0.000 0.511 92 I N -2.421 118.145 120.570 -0.007 0.000 3.083 92 I HA 0.078 4.247 4.170 -0.000 0.000 0.273 92 I C 0.436 176.548 176.117 -0.009 0.000 1.297 92 I CA 0.893 62.187 61.300 -0.010 0.000 1.452 92 I CB -0.334 37.654 38.000 -0.018 0.000 1.078 92 I HN 0.388 nan 8.210 nan 0.000 0.484 93 L N 0.662 121.881 121.223 -0.006 0.000 2.567 93 L HA 0.184 4.524 4.340 -0.000 0.000 0.225 93 L C 0.215 177.083 176.870 -0.003 0.000 1.119 93 L CA 0.308 55.145 54.840 -0.005 0.000 0.871 93 L CB 0.011 42.068 42.059 -0.003 0.000 1.036 93 L HN 0.186 nan 8.230 nan 0.000 0.459 94 T N 1.054 115.606 114.554 -0.003 0.000 2.963 94 T HA 0.331 4.680 4.350 -0.000 0.000 0.343 94 T C -2.466 172.232 174.700 -0.003 0.000 1.146 94 T CA -1.375 60.724 62.100 -0.002 0.000 1.016 94 T CB 1.272 70.139 68.868 -0.001 0.000 1.046 94 T HN -0.206 nan 8.240 nan 0.000 0.496 95 P HA 0.332 nan 4.420 nan 0.000 0.269 95 P C 1.176 178.475 177.300 -0.002 0.000 1.209 95 P CA 0.780 63.879 63.100 -0.003 0.000 0.776 95 P CB 0.534 32.232 31.700 -0.003 0.000 0.876 96 G N 0.748 109.546 108.800 -0.003 0.000 2.254 96 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.225 96 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.225 96 G C 0.354 175.252 174.900 -0.003 0.000 1.003 96 G CA 0.299 45.397 45.100 -0.002 0.000 0.622 96 G HN 0.843 nan 8.290 nan 0.000 0.507 97 T N -0.921 113.630 114.554 -0.004 0.000 2.912 97 T HA 0.736 5.085 4.350 -0.000 0.000 0.280 97 T C 1.726 176.422 174.700 -0.006 0.000 0.989 97 T CA -0.141 61.956 62.100 -0.006 0.000 0.995 97 T CB 1.700 70.564 68.868 -0.006 0.000 1.077 97 T HN 0.245 nan 8.240 nan 0.000 0.531 98 I N 0.436 121.001 120.570 -0.009 0.000 2.127 98 I HA -0.181 3.989 4.170 -0.000 0.000 0.241 98 I C 3.084 179.200 176.117 -0.001 0.000 1.075 98 I CA 1.465 62.762 61.300 -0.006 0.000 1.334 98 I CB -0.367 37.628 38.000 -0.008 0.000 1.040 98 I HN 0.659 nan 8.210 nan 0.000 0.405 99 R N 0.549 121.049 120.500 0.000 0.000 2.090 99 R HA -0.055 4.285 4.340 -0.000 0.000 0.228 99 R C 2.435 178.733 176.300 -0.003 0.000 1.110 99 R CA 1.223 57.324 56.100 0.002 0.000 0.973 99 R CB -0.618 29.684 30.300 0.004 0.000 0.869 99 R HN 0.470 nan 8.270 nan 0.000 0.440 100 G N 1.041 109.839 108.800 -0.004 0.000 2.422 100 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 100 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 100 G C 0.814 175.712 174.900 -0.004 0.000 1.146 100 G CA 0.878 45.976 45.100 -0.004 0.000 0.769 100 G HN 0.204 nan 8.290 nan 0.000 0.547 101 D N -0.166 120.231 120.400 -0.004 0.000 2.213 101 D HA 0.088 4.728 4.640 -0.000 0.000 0.205 101 D C 2.305 178.603 176.300 -0.003 0.000 0.961 101 D CA 0.539 54.537 54.000 -0.004 0.000 0.853 101 D CB 0.258 41.055 40.800 -0.004 0.000 0.967 101 D HN 0.362 nan 8.370 nan 0.000 0.496 102 L N -0.928 120.294 121.223 -0.002 0.000 2.840 102 L HA 0.422 4.761 4.340 -0.000 0.000 0.249 102 L C 0.592 177.462 176.870 0.001 0.000 1.119 102 L CA -0.165 54.675 54.840 -0.000 0.000 0.930 102 L CB 0.694 42.754 42.059 0.002 0.000 1.295 102 L HN -0.173 nan 8.230 nan 0.000 0.534 103 A N 0.191 123.010 122.820 -0.002 0.000 2.356 103 A HA 0.688 5.008 4.320 -0.000 0.000 0.323 103 A C -0.439 177.135 177.584 -0.017 0.000 1.119 103 A CA -0.236 51.797 52.037 -0.007 0.000 0.790 103 A CB 1.242 20.241 19.000 -0.003 0.000 1.273 103 A HN 0.088 nan 8.150 nan 0.000 0.452 104 N N 0.145 118.828 118.700 -0.028 0.000 2.577 104 N HA 0.223 4.963 4.740 -0.000 0.000 0.285 104 N C -1.662 173.817 175.510 -0.051 0.000 1.658 104 N CA -0.045 52.985 53.050 -0.033 0.000 0.865 104 N CB 0.465 38.937 38.487 -0.026 0.000 1.419 104 N HN 0.731 nan 8.380 nan 0.000 0.495 105 D N -0.853 119.505 120.400 -0.069 0.000 2.661 105 D HA 0.294 4.934 4.640 -0.000 0.000 0.228 105 D C 0.589 176.821 176.300 -0.113 0.000 1.210 105 D CA -0.623 53.316 54.000 -0.101 0.000 0.826 105 D CB 1.622 42.336 40.800 -0.144 0.000 1.542 105 D HN 0.014 nan 8.370 nan 0.000 0.447 106 I N 1.817 122.309 120.570 -0.130 0.000 2.493 106 I HA -0.012 4.158 4.170 -0.000 0.000 0.254 106 I C 1.838 177.835 176.117 -0.200 0.000 1.160 106 I CA 1.102 62.314 61.300 -0.146 0.000 1.445 106 I CB 0.134 38.045 38.000 -0.149 0.000 1.086 106 I HN 0.382 nan 8.210 nan 0.000 0.433 107 R N 0.471 120.817 120.500 -0.256 0.000 2.144 107 R HA 0.142 4.482 4.340 -0.000 0.000 0.195 107 R C 0.374 176.402 176.300 -0.454 0.000 1.077 107 R CA -0.004 55.887 56.100 -0.349 0.000 1.120 107 R CB 0.158 30.213 30.300 -0.408 0.000 1.060 107 R HN 0.190 nan 8.270 nan 0.000 0.520 108 E N 2.315 122.182 120.200 -0.555 0.000 1.814 108 E HA 0.028 4.377 4.350 -0.000 0.000 0.264 108 E C -0.825 175.688 176.600 -0.145 0.000 1.179 108 E CA -0.132 55.950 56.400 -0.531 0.000 0.972 108 E CB 0.455 29.845 29.700 -0.518 0.000 1.077 108 E HN 0.419 nan 8.360 nan 0.000 0.417 109 N N 3.483 122.173 118.700 -0.017 0.000 2.299 109 N HA 0.098 4.838 4.740 -0.000 0.000 0.246 109 N C 0.618 176.177 175.510 0.082 0.000 1.254 109 N CA -0.333 52.730 53.050 0.021 0.000 0.879 109 N CB 0.121 38.609 38.487 0.001 0.000 1.214 109 N HN 0.447 nan 8.380 nan 0.000 0.510 110 L N -1.644 119.663 121.223 0.141 0.000 3.570 110 L HA -0.255 4.085 4.340 -0.000 0.000 0.382 110 L C -0.060 176.883 176.870 0.122 0.000 0.698 110 L CA 1.669 56.587 54.840 0.129 0.000 2.990 110 L CB -1.023 41.078 42.059 0.071 0.000 0.731 110 L HN 0.458 nan 8.230 nan 0.000 0.725 111 I N -1.260 119.382 120.570 0.120 0.000 2.722 111 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 111 I C -0.845 175.364 176.117 0.154 0.000 1.267 111 I CA -0.653 60.714 61.300 0.112 0.000 1.036 111 I CB 1.952 39.989 38.000 0.062 0.000 1.281 111 I HN 0.158 nan 8.210 nan 0.000 0.423 112 H N 6.440 125.556 119.070 0.077 0.000 2.469 112 H HA 0.861 5.416 4.556 -0.000 0.000 0.342 112 H C -1.276 174.102 175.328 0.084 0.000 1.115 112 H CA -0.166 55.946 56.048 0.107 0.000 1.204 112 H CB 1.821 31.670 29.762 0.144 0.000 1.492 112 H HN 0.724 nan 8.280 nan 0.000 0.499 113 A N 3.496 125.967 122.820 -0.581 0.000 2.386 113 A HA 0.503 4.823 4.320 -0.000 0.000 0.311 113 A C -0.483 176.737 177.584 -0.607 0.000 1.068 113 A CA -0.803 50.974 52.037 -0.434 0.000 0.743 113 A CB 1.142 20.018 19.000 -0.207 0.000 1.258 113 A HN 0.790 nan 8.150 nan 0.000 0.429 114 S N 1.188 116.737 115.700 -0.251 0.000 2.558 114 S HA 0.144 4.614 4.470 -0.000 0.000 0.291 114 S C 0.527 175.085 174.600 -0.069 0.000 1.306 114 S CA 0.665 58.832 58.200 -0.055 0.000 1.056 114 S CB 0.449 63.682 63.200 0.054 0.000 0.836 114 S HN 0.804 nan 8.310 nan 0.000 0.504 115 D N -0.640 119.755 120.400 -0.008 0.000 2.395 115 D HA 0.138 4.778 4.640 -0.000 0.000 0.213 115 D C 0.294 176.601 176.300 0.012 0.000 1.110 115 D CA -0.182 53.817 54.000 -0.002 0.000 0.835 115 D CB -0.025 40.790 40.800 0.025 0.000 0.965 115 D HN 0.429 nan 8.370 nan 0.000 0.505 116 S N -1.532 114.178 115.700 0.017 0.000 2.636 116 S HA 0.278 4.748 4.470 -0.000 0.000 0.268 116 S C 0.413 175.026 174.600 0.021 0.000 1.159 116 S CA -0.817 57.394 58.200 0.018 0.000 0.815 116 S CB 1.259 64.472 63.200 0.022 0.000 1.130 116 S HN -0.114 nan 8.310 nan 0.000 0.471 117 E N 0.462 120.674 120.200 0.020 0.000 2.106 117 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 117 E C 0.622 177.239 176.600 0.027 0.000 0.984 117 E CA 1.297 57.712 56.400 0.024 0.000 0.806 117 E CB -0.196 29.517 29.700 0.021 0.000 0.750 117 E HN 0.586 nan 8.360 nan 0.000 0.458 118 D N 0.489 120.903 120.400 0.023 0.000 2.117 118 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 118 D C 2.073 178.388 176.300 0.025 0.000 0.982 118 D CA 0.813 54.826 54.000 0.021 0.000 0.828 118 D CB -0.187 40.621 40.800 0.015 0.000 0.967 118 D HN -0.058 nan 8.370 nan 0.000 0.464 119 S N 0.399 116.116 115.700 0.029 0.000 2.368 119 S HA -0.139 4.330 4.470 -0.000 0.000 0.225 119 S C 2.067 176.701 174.600 0.057 0.000 1.030 119 S CA 1.139 59.361 58.200 0.035 0.000 0.999 119 S CB -0.159 63.071 63.200 0.050 0.000 0.844 119 S HN 0.359 nan 8.310 nan 0.000 0.459 120 A N 1.064 123.921 122.820 0.062 0.000 1.877 120 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 120 A C 2.340 179.978 177.584 0.091 0.000 1.186 120 A CA 1.508 53.594 52.037 0.082 0.000 0.620 120 A CB -0.959 18.077 19.000 0.059 0.000 0.822 120 A HN 0.333 nan 8.150 nan 0.000 0.443 121 V N 0.679 120.633 119.914 0.066 0.000 2.287 121 V HA -0.276 3.843 4.120 -0.000 0.000 0.248 121 V C 2.439 178.577 176.094 0.072 0.000 1.053 121 V CA 2.568 64.907 62.300 0.065 0.000 1.027 121 V CB -0.806 31.043 31.823 0.044 0.000 0.646 121 V HN 0.691 nan 8.190 nan 0.000 0.447 122 D N -0.058 120.373 120.400 0.053 0.000 2.084 122 D HA -0.177 4.462 4.640 -0.000 0.000 0.194 122 D C 2.191 178.527 176.300 0.059 0.000 0.990 122 D CA 1.718 55.739 54.000 0.034 0.000 0.826 122 D CB -0.106 40.696 40.800 0.003 0.000 0.971 122 D HN 0.571 nan 8.370 nan 0.000 0.453 123 E N -0.281 119.975 120.200 0.093 0.000 2.077 123 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 123 E C 2.443 179.264 176.600 0.368 0.000 0.989 123 E CA 0.627 57.153 56.400 0.210 0.000 0.800 123 E CB -0.064 29.766 29.700 0.218 0.000 0.746 123 E HN 0.390 nan 8.360 nan 0.000 0.452 124 I N 1.437 122.186 120.570 0.300 0.000 2.264 124 I HA -0.301 3.868 4.170 -0.000 0.000 0.248 124 I C 2.682 178.998 176.117 0.332 0.000 1.111 124 I CA 1.380 62.898 61.300 0.363 0.000 1.382 124 I CB -0.360 37.776 38.000 0.226 0.000 1.060 124 I HN 0.144 nan 8.210 nan 0.000 0.418 125 S N 0.979 116.793 115.700 0.191 0.000 2.383 125 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 125 S C 1.981 176.616 174.600 0.059 0.000 1.026 125 S CA 0.826 59.098 58.200 0.121 0.000 0.981 125 S CB -0.726 62.513 63.200 0.064 0.000 0.818 125 S HN 0.413 nan 8.310 nan 0.000 0.472 126 I N -0.373 120.196 120.570 -0.001 0.000 2.179 126 I HA -0.109 4.060 4.170 -0.000 0.000 0.242 126 I C 2.300 178.205 176.117 -0.354 0.000 1.088 126 I CA 1.555 62.709 61.300 -0.243 0.000 1.357 126 I CB -0.341 37.415 38.000 -0.406 0.000 1.051 126 I HN 0.355 nan 8.210 nan 0.000 0.409 127 W N -0.582 120.717 121.300 -0.002 0.000 2.640 127 W HA 0.094 4.754 4.660 0.000 0.000 0.268 127 W C 0.493 176.758 176.519 -0.425 0.000 1.263 127 W CA -0.064 57.171 57.345 -0.185 0.000 1.344 127 W CB 0.100 29.461 29.460 -0.164 0.000 1.093 127 W HN -0.129 nan 8.180 nan 0.000 0.603 128 F N 1.410 121.537 119.950 0.295 0.000 2.622 128 F HA 0.334 4.861 4.527 -0.000 0.000 0.338 128 F C -1.835 174.037 175.800 0.120 0.000 1.334 128 F CA -2.388 55.733 58.000 0.203 0.000 1.179 128 F CB -0.407 38.700 39.000 0.179 0.000 1.471 128 F HN -0.371 nan 8.300 nan 0.000 0.576 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.168 63.100 0.114 0.000 0.800 129 P CB 0.000 31.733 31.700 0.054 0.000 0.726